diff --git a/ABACUS-DeePKS/H2O-deepks-pw/H_gga_8au_60Ry_2s1p.orb b/ABACUS-DeePKS/H2O-deepks-pw/H_gga_8au_60Ry_2s1p.orb
deleted file mode 100644
index 48eaf466a1437ffb22039f096d9d3a8e7accce2c..0000000000000000000000000000000000000000
--- a/ABACUS-DeePKS/H2O-deepks-pw/H_gga_8au_60Ry_2s1p.orb
+++ /dev/null
@@ -1,621 +0,0 @@
----------------------------------------------------------------------------
-Element H
-Energy Cutoff(Ry) 60
-Radius Cutoff(a.u.) 8
-Lmax 1
-Number of Sorbital--> 2
-Number of Porbital--> 1
----------------------------------------------------------------------------
-SUMMARY END
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\ No newline at end of file
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/INPUTs b/ABACUS-DeePKS/H2O-deepks-pw/INPUTs
deleted file mode 100644
index 44ca6c0838a223e9ddea4635bac971e5b8e9b1bc..0000000000000000000000000000000000000000
--- a/ABACUS-DeePKS/H2O-deepks-pw/INPUTs
+++ /dev/null
@@ -1,8 +0,0 @@
-INPUT_ORBITAL_INFORMATION
-
-1 // smooth or not
-0.1 // smearing_sigma
-20 // energy cutoff for spherical bessel functions(Ry)
-2 // cutoff of wavefunctions(a.u.)
-1.0e-12 // tolerence
-
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/O_gga_7au_60Ry_2s2p1d.orb b/ABACUS-DeePKS/H2O-deepks-pw/O_gga_7au_60Ry_2s2p1d.orb
deleted file mode 100644
index d36d9dc128d2d592cc039dc55d50268d7f9d3eb2..0000000000000000000000000000000000000000
--- a/ABACUS-DeePKS/H2O-deepks-pw/O_gga_7au_60Ry_2s2p1d.orb
+++ /dev/null
@@ -1,903 +0,0 @@
----------------------------------------------------------------------------
-Element O
-Energy Cutoff(Ry) 60
-Radius Cutoff(a.u.) 7
-Lmax 2
-Number of Sorbital--> 2
-Number of Porbital--> 2
-Number of Dorbital--> 1
----------------------------------------------------------------------------
-SUMMARY END
-
-Mesh 701
-dr 0.01
- Type L N
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- 1.283457121768e-02 1.286542569759e-02 1.290004097353e-02 1.293848878846e-02
- 1.298080655521e-02 1.302699727721e-02 1.307702968475e-02 1.313083858562e-02
- 1.318832542729e-02 1.324935906660e-02 1.331377674153e-02 1.338138523858e-02
- 1.345196224768e-02 1.352525789593e-02 1.360099644967e-02 1.367887817415e-02
- 1.375858133831e-02 1.383976435191e-02 1.392206802105e-02 1.400511790768e-02
- 1.408852677781e-02 1.417189712294e-02 1.425482373845e-02 1.433689634259e-02
- 1.441770221955e-02 1.449682886970e-02 1.457386665042e-02 1.464841139079e-02
- 1.472006696371e-02 1.478844779938e-02 1.485318132444e-02 1.491391031148e-02
- 1.497029512441e-02 1.502201584577e-02 1.506877427283e-02 1.511029577033e-02
- 1.514633096835e-02 1.517665729523e-02 1.520108033617e-02 1.521943500936e-02
- 1.523158655287e-02 1.523743131645e-02 1.523689735383e-02 1.522994481228e-02
- 1.521656611768e-02 1.519678595426e-02 1.517066104006e-02 1.513827969981e-02
- 1.509976123868e-02 1.505525512150e-02 1.500493996308e-02 1.494902233675e-02
- 1.488773540916e-02 1.482133741048e-02 1.475010995040e-02 1.467435619093e-02
- 1.459439888821e-02 1.451057831614e-02 1.442325008548e-02 1.433278287269e-02
- 1.423955607319e-02 1.414395739449e-02 1.404638040462e-02 1.394722205179e-02
- 1.384688017131e-02 1.374575099580e-02 1.364422668469e-02 1.354269288897e-02
- 1.344152636660e-02 1.334109266410e-02 1.324174387886e-02 1.314381651665e-02
- 1.304762945779e-02 1.295348204502e-02 1.286165230509e-02 1.277239531539e-02
- 1.268594172582e-02 1.260249644524e-02 1.252223750064e-02 1.244531507624e-02
- 1.237185073831e-02 1.230193685046e-02 1.223563618299e-02 1.217298171836e-02
- 1.211397665396e-02 1.205859460168e-02 1.200677998284e-02 1.195844861567e-02
- 1.191348849118e-02 1.187176073223e-02 1.183310072929e-02 1.179731944541e-02
- 1.176420488159e-02 1.173352369290e-02 1.170502294478e-02 1.167843199771e-02
- 1.165346450811e-02 1.162982053213e-02 1.160718871857e-02 1.158524857654e-02
- 1.156367280306e-02 1.154212965511e-02 1.152028535082e-02 1.149780648386e-02
- 1.147436243525e-02 1.144962776679e-02 1.142328458018e-02 1.139502482655e-02
- 1.136455255094e-02 1.133158605705e-02 1.129585997790e-02 1.125712723852e-02
- 1.121516089784e-02 1.116975585722e-02 1.112073042436e-02 1.106792772183e-02
- 1.101121693077e-02 1.095049436119e-02 1.088568434131e-02 1.081673991978e-02
- 1.074364337555e-02 1.066640653153e-02 1.058507086931e-02 1.049970744365e-02
- 1.041041659643e-02 1.031732747148e-02 1.022059733232e-02 1.012041068691e-02
- 1.001697822396e-02 9.910535567088e-03 9.801341854133e-03 9.689678149904e-03
- 9.575845701974e-03 9.460164049946e-03 9.342968999703e-03 9.224610474943e-03
- 9.105450259188e-03 8.985859642125e-03 8.866216984828e-03 8.746905218928e-03
- 8.628309295287e-03 8.510813598082e-03 8.394799340493e-03 8.280641958326e-03
- 8.168708518025e-03 8.059355155419e-03 7.952924561508e-03 7.849743531260e-03
- 7.750120591151e-03 7.654343720673e-03 7.562678182560e-03 7.475364475847e-03
- 7.392616425167e-03 7.314619418914e-03 7.241528808031e-03 7.173468476237e-03
- 7.110529591491e-03 7.052769547440e-03 7.000211102441e-03 6.952841722580e-03
- 6.910613133880e-03 6.873441087605e-03 6.841205341262e-03 6.813749856528e-03
- 6.790883213907e-03 6.772379242453e-03 6.757977861265e-03 6.747386127750e-03
- 6.740279485677e-03 6.736303203743e-03 6.735073992636e-03 6.736181785112e-03
- 6.739191659263e-03 6.743645879500e-03 6.749066022504e-03 6.754955146012e-03
- 6.760799946435e-03 6.766072836490e-03 6.770233856141e-03 6.772732309341e-03
- 6.773007995942e-03 6.770491884438e-03 6.764606049322e-03 6.754762681147e-03
- 6.740361973409e-03 6.720788705873e-03 6.695407387943e-03 6.663555908574e-03
- 6.624537771248e-03 6.577613182754e-03 6.521989517875e-03 6.456811997516e-03
- 6.381155784392e-03 6.294021095072e-03 6.194333312052e-03 6.080950401236e-03
- 5.952680131222e-03 5.808309573621e-03 5.646649058578e-03 5.466592095872e-03
- 5.267191701375e-03 5.047752081595e-03 4.807932768711e-03 4.547860173024e-03
- 4.268239306083e-03 3.970456368326e-03 3.656661280562e-03 3.329818380641e-03
- 2.993713697702e-03 2.652908684317e-03 2.312633146252e-03 1.978614320966e-03
- 1.656844398248e-03 1.353294841584e-03 1.073592084013e-03 8.226748497738e-04
- 6.044577664810e-04 4.215284098635e-04 2.749049451014e-04 1.638788182719e-04
- 8.596153714402e-05 3.694682421181e-05 1.109000226043e-05 1.396308876444e-06
- 0.000000000000e+00
\ No newline at end of file
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat b/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat
deleted file mode 100644
index 843547ef0cc0d477e09d0a61e61f5475ba8a1f4d..0000000000000000000000000000000000000000
--- a/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat
+++ /dev/null
@@ -1,48 +0,0 @@
-H atom_index 1 n_descriptor 117
-8.6337 1.64286 0.335071 0.131771 0.0476684 0.0225226 0.0116164 0.00588298
-0.00324368 0.00153789 0.000798237 0.000364279 0.000169084 0.405463 0.774783 3.17103
-0.320238 0.401018 0.416599 0.14597 0.167703 0.171042 0.0557152 0.0694168
-0.0828051 0.0175949 0.0286645 0.0360523 0.0056741 0.0115018 0.0162086 0.00148592
-0.00484878 0.00673434 0.00040785 0.00193997 0.00298168 9.45225e-05 0.000774866 0.00111817
-4.80692e-05 0.000284433 0.00046522 3.31228e-05 9.92706e-05 0.000144674 2.49332e-05 3.36781e-05
-6.29598e-05 3.55959e-06 3.76563e-06 9.19828e-06 1.86463e-05 0.000495479 0.0158654 0.0164122
-0.131167 1.21854e-06 0.000498166 0.0170361 0.0182622 0.0229838 2.37349e-06 9.79136e-05
-0.0136992 0.0149038 0.0194728 1.80217e-06 5.19709e-05 0.00925381 0.0100169 0.0128096
-1.06341e-06 2.84027e-05 0.00556941 0.00600754 0.00883919 7.26986e-07 1.36759e-05 0.00323978
-0.00348365 0.00503592 3.53711e-07 8.26414e-06 0.0018024 0.00181919 0.00317192 2.11246e-07
-4.17861e-06 0.000941667 0.00095985 0.00160115 8.42441e-08 2.41634e-06 0.000409661 0.000474298
-0.000895715 3.5565e-08 1.34604e-06 0.000179148 0.000214292 0.000381697 8.8433e-09 7.5638e-07
-6.30949e-05 9.13342e-05 0.000190989 1.63448e-09 4.21859e-07 2.09944e-05 2.95453e-05 5.76515e-05
-2.52811e-11 1.59956e-08 9.63818e-08 1.87631e-07 3.57585e-06
-H atom_index 2 n_descriptor 117
-8.58629 1.64279 0.333321 0.131436 0.0468976 0.0222956 0.0113884 0.00582681
-0.00319229 0.00153173 0.000789979 0.000365163 0.000168024 0.428327 0.774951 3.22546
-0.323387 0.400148 0.416881 0.146513 0.167956 0.171337 0.055514 0.0696468
-0.084421 0.017907 0.0288043 0.0363163 0.0057377 0.0115866 0.0166051 0.00156437
-0.0048947 0.00681812 0.000422159 0.0019657 0.00307941 0.000100246 0.00078749 0.00113914
-4.58591e-05 0.00029052 0.000486945 2.9619e-05 0.000101678 0.000148827 2.33115e-05 3.48065e-05
-6.73526e-05 3.39956e-06 3.69115e-06 9.03414e-06 1.10973e-05 0.000561533 0.0158827 0.0160544
-0.10203 6.96469e-07 0.000543107 0.0165868 0.0179468 0.0209534 1.26938e-06 9.31636e-05
-0.0134988 0.0147624 0.0188412 3.49364e-07 5.21841e-05 0.00908559 0.00980599 0.0124494
-4.8741e-07 2.80017e-05 0.00548797 0.00595887 0.00872226 1.47042e-07 1.40112e-05 0.00319001
-0.00341412 0.00497452 1.55652e-07 8.11539e-06 0.00178868 0.00181172 0.00315219 4.1026e-08
-4.25747e-06 0.000928262 0.000949085 0.00159341 4.33366e-08 2.31115e-06 0.000414829 0.000471228
-0.000894336 6.82658e-09 1.32567e-06 0.000177523 0.00021326 0.000381831 8.50005e-09 6.9477e-07
-6.49545e-05 9.12906e-05 0.000191355 1.17968e-09 4.23974e-07 2.02826e-05 2.98077e-05 5.78414e-05
-1.08748e-09 1.83654e-08 6.91167e-08 2.28524e-07 2.85146e-06
-O atom_index 1 n_descriptor 117
-8.39927 1.74924 0.320158 0.112639 0.0233291 0.00835168 0.00230151 0.0010965
-0.000685832 0.000358311 0.000283113 0.000141987 0.000102514 0.382931 0.785038 3.18816
-0.325464 0.403513 0.435225 0.17871 0.182868 0.186876 0.081024 0.0943096
-0.0978905 0.0362042 0.0431748 0.0474245 0.0161162 0.0227891 0.0232373 0.00758905
-0.0103734 0.0116325 0.00351414 0.00558713 0.00573454 0.00161866 0.00241805 0.00274659
-0.000718772 0.00125817 0.00128576 0.000294225 0.000473332 0.000545205 0.000127139 0.00025082
-0.000258046 1.45077e-05 2.71564e-05 2.99321e-05 5.9403e-06 0.000288006 0.000502287 0.000630795
-0.184366 1.39968e-06 0.000332439 0.000510098 0.000734575 0.00738666 1.21917e-06 0.000269666
-0.000294478 0.000627856 0.00317448 8.51215e-07 0.000146432 0.000184091 0.000469511 0.000989314
-5.24365e-07 8.09823e-05 0.000142 0.000310221 0.000470881 2.93804e-07 4.30581e-05 8.14991e-05
-0.000204871 0.000233799 1.7751e-07 2.40895e-05 6.00404e-05 0.0001152 0.000138208 9.21282e-08
-1.2903e-05 3.32158e-05 6.96494e-05 8.43918e-05 5.36017e-08 7.13565e-06 2.17522e-05 3.78762e-05
-5.14935e-05 2.54311e-08 3.67034e-06 1.15774e-05 2.31958e-05 2.95982e-05 1.37544e-08 1.98643e-06
-6.89745e-06 1.34907e-05 1.75484e-05 5.01753e-09 8.71328e-07 3.17905e-06 8.07677e-06 8.7924e-06
-3.33246e-11 5.102e-09 4.27705e-08 5.0544e-08 4.80027e-06
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/INPUT b/ABACUS-DeePKS/pw_H2O/INPUT
similarity index 62%
rename from ABACUS-DeePKS/H2O-deepks-pw/INPUT
rename to ABACUS-DeePKS/pw_H2O/INPUT
index e167aa7fd56c22a07e75b29bd950fef5a0817445..f6cbadf268239031b569620e3bddc318f936d83d 100644
--- a/ABACUS-DeePKS/H2O-deepks-pw/INPUT
+++ b/ABACUS-DeePKS/pw_H2O/INPUT
@@ -1,13 +1,15 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix abacus
-calculation scf
+pseudo_dir ../../../tests/PP_ORB
+orbital_dir ../../../tests/PP_ORB
+calculation gen_bessel
ntype 2
nbands 6
symmetry 0
#Parameters (2.Iteration)
-ecutwfc 50
+ecutwfc 100
scf_thr 1e-8
scf_nmax 50
@@ -17,13 +19,14 @@ gamma_only 1
#Parameters (4.Smearing)
smearing_method gaussian
-smearing_sigma 0.02
+smearing_sigma 0.1
#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.4
-#Parameters (6.File)
-out_band 0
-deepks_out_labels 1
-deepks_descriptor_lmax 2
+#Parameters (6. Bessel function)
+bessel_lmax 2
+bessel_rcut 5
+bessel_tol 1.0e-12
+
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/KPT b/ABACUS-DeePKS/pw_H2O/KPT
similarity index 100%
rename from ABACUS-DeePKS/H2O-deepks-pw/KPT
rename to ABACUS-DeePKS/pw_H2O/KPT
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/STRU b/ABACUS-DeePKS/pw_H2O/STRU
similarity index 100%
rename from ABACUS-DeePKS/H2O-deepks-pw/STRU
rename to ABACUS-DeePKS/pw_H2O/STRU
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat.bak b/ABACUS-DeePKS/pw_H2O/descriptor.dat.bak
similarity index 100%
rename from ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat.bak
rename to ABACUS-DeePKS/pw_H2O/descriptor.dat.bak
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/logout.bak b/ABACUS-DeePKS/pw_H2O/logout.bak
similarity index 100%
rename from ABACUS-DeePKS/H2O-deepks-pw/logout.bak
rename to ABACUS-DeePKS/pw_H2O/logout.bak
diff --git a/ABACUS-DeePKS/pw_H2O/run.sh b/ABACUS-DeePKS/pw_H2O/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..03942af3e91e5ec399e9851b41d19fa02f54381d
--- /dev/null
+++ b/ABACUS-DeePKS/pw_H2O/run.sh
@@ -0,0 +1,7 @@
+#!/bin/bash
+
+ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
+ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
+ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)
+
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output
diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md
index 2bf06ed5f8c8cc47a390dc6df177f780c3c0af7e..594d0b8daf041b35af51f62c0a35ef9bd8e21053 100644
--- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md
+++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md
@@ -51,21 +51,22 @@ ABACUS parameters are specified in `scf_abacus.yaml`. These parameters can be di
- `proj_file`: path of orbital file for descripor basis
- `lattice_constant`: spacial period, in Bohr
- `lattice_vector`: spacial period of x,y and z, in Bohr
+ - `coord_type`: type of the coordinates, Cartesian or Direct
tips: you can set different STRU parasmeters for each data group, by adding a `stru_abacus.yaml`in systems/group.xx.
There are some other important parameters for using ABACUS in `params.yaml ` and `machines.yaml`:
- `use_abacus`: set `true` to calculate SCF by ABACUS, `false` for using PySCF
-- `cpus_per_task`: how many cpu cores are used for calculating each frame in using ABACUS
+- `task_per_node`: how many cpu cores are used for calculating each frame in using ABACUS
- `sub_size`: how many frames are calculated simultaneously
-**Caution**: The meanings of `cpus_per_task` and `sub_size` when using ABACUS are kind of different to using PySCF, because ABACUS supports parallel calculation in **each single frame (configuration)** while PySCF not. Each frame's calculation is an "ABACUS task" with a unique workdir.
+**Caution**: The meanings of `task_per_node` and `sub_size` when using ABACUS are kind of different to using PySCF, because ABACUS supports parallel calculation in **each single frame (configuration)** while PySCF not. Each frame's calculation is an "ABACUS task" with a unique workdir.
## Data units
`deepks` accept `.npy` data in following units:
Property | Unit
--- | :---:
-Length | Bohr (Å if from xyz)
+Length | Bohr, Å, or fractional coordinates
Energy | $E_h$ (Hartree)
Force | $E_h$/Bohr ($E_h$/Å if from xyz)
diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml
index e415c3b70aec57ce522c4de607a71e8ab9c0555a..b036b6538d6226eb43bef4e0227be02c6afe30c0 100644
--- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml
+++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml
@@ -3,7 +3,7 @@
scf_machine:
group_size: 125
resources:
- cpus_per_task: 1
+ task_per_node: 1
sub_size: 4
dispatcher:
context: local
@@ -22,4 +22,4 @@ cleanup: false # whether to delete slurm and err files
strict: true # do not allow undefined machine parameters
#paras for abacus
-use_abacus: true # use abacus in scf calculation
\ No newline at end of file
+use_abacus: true # use abacus in scf calculation
diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml
similarity index 83%
rename from ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml
rename to ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml
index 1be8f40ff272af1d0ee81b0b7de96271b14d5e4d..53c7cc1e3a4ae230a75fb8fb975af153ff7f79ef 100644
--- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml
+++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml
@@ -2,12 +2,12 @@
# should be used together with systems.yaml and params.yaml
scf_machine:
resources:
- cpus_per_task: 4
+ task_per_node: 4
dispatcher: dpdispatcher
dpdispatcher_resources:
number_node: 1
cpu_per_node: 8
- group_size: 100
+ group_size: 125
source_list: [/opt/intel/oneapi/setvars.sh]
sub_size: 1
dpdispatcher_machine:
@@ -15,9 +15,9 @@ scf_machine:
batch_type: lebesgue
local_root: ./
remote_profile:
- email: (your-account-email)
- password: (your-passward)
- program_id: (your-program-id)
+ email: {your-bohrium-email}
+ password: {your-bohrium-password}
+ program_id: {your-bohrium-program-id}
input_data:
log_file: log.scf
err_file: err.scf
@@ -36,9 +36,9 @@ train_machine:
batch_type: lebesgue
local_root: ./
remote_profile:
- email: (your-account-email)
- password: (your-passward)
- program_id: (your-program-id)
+ email: {your-bohrium-email}
+ password: {your-bohrium-password}
+ program_id: {your-bohrium-program-id}
input_data:
log_file: log.train
err_file: err.train
@@ -46,7 +46,7 @@ train_machine:
grouped: true
job_name: deepks-train
disk_size: 100
- scass_type: c16_m32_cpu
+ scass_type: c8_m8_cpu
platform: ali
image_name: abacus-workshop
on_demand: 0
diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh
deleted file mode 100755
index 206dfcdf7f1dbcfe40a546edd82fef8b369dafb5..0000000000000000000000000000000000000000
--- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh
+++ /dev/null
@@ -1,2 +0,0 @@
-nohup python -u -m deepks iterate machines_bohrium.yaml params.yaml systems.yaml scf_abacus_bohrium.yaml >> log.iter 2> err.iter &
-echo $! > PID
diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_dpdispatcher.sh b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_dpdispatcher.sh
new file mode 100755
index 0000000000000000000000000000000000000000..0a6693bd9f682674e9fbef8dc23980aea96ac0ee
--- /dev/null
+++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_dpdispatcher.sh
@@ -0,0 +1,2 @@
+nohup python -u -m deepks iterate machines_dpdispatcher.yaml params.yaml systems.yaml scf_abacus.yaml >> log.iter 2> err.iter &
+echo $! > PID
diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml
index ad654e82f3e6fd059bce835c1a1ed4b60050b784..e046ea74ac88f0ac988bfb02181394445c654618 100644
--- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml
+++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml
@@ -12,12 +12,12 @@ scf_abacus:
orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"]
pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"]
proj_file: ["jle.orb"]
- deepks_descriptor_lmax: 2
lattice_constant: 1
lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]]
+ coord_type: "Cartesian"
#cmd args
run_cmd : "mpirun"
- abacus_path: "/usr/local/bin/abacus"
+ abacus_path: "/root/abacus-develop/build/abacus"
init_scf_abacus:
orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"]
pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"]
@@ -30,9 +30,9 @@ init_scf_abacus:
dft_functional: "lda"
gamma_only: 1
cal_force: 0
- deepks_descriptor_lmax: 2
lattice_constant: 1
lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]]
+ coord_type: "Cartesian"
#cmd args
run_cmd : "mpirun"
- abacus_path: "/usr/local/bin/abacus"
\ No newline at end of file
+ abacus_path: "/root/abacus-develop/build/abacus"
diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml
deleted file mode 100644
index aa261193fa3337c791d1e984dce7bec08625b8ff..0000000000000000000000000000000000000000
--- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml
+++ /dev/null
@@ -1,38 +0,0 @@
-scf_abacus:
- #INPUT args
- ntype: 2
- nbands: 8
- ecutwfc: 50
- scf_thr: 1e-7
- scf_nmax: 50
- dft_functional: "lda"
- gamma_only: 1
- cal_force: 1
- #STRU args ( Here are default STRU args, you can set for each group in ../systems/group.xx/stru_abacus.yaml )
- orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"]
- pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"]
- proj_file: ["jle.orb"]
- deepks_descriptor_lmax: 2
- lattice_constant: 1
- lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]]
- #cmd args
- run_cmd : "mpirun"
- abacus_path: "/root/abacus-develop/build/abacus"
-init_scf_abacus:
- orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"]
- pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"]
- proj_file: ["jle.orb"]
- ntype: 2
- nbands: 8
- ecutwfc: 50
- scf_thr: 1e-7
- scf_nmax: 50
- dft_functional: "lda"
- gamma_only: 1
- cal_force: 0
- deepks_descriptor_lmax: 2
- lattice_constant: 1
- lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]]
- #cmd args
- run_cmd : "mpirun"
- abacus_path: "/root/abacus-develop/build/abacus"
diff --git a/ABACUS/01a_Si_diamond_pw_scf/INPUT b/ABACUS/01a_Si_diamond_pw_scf/INPUT
deleted file mode 100644
index 19900a9266f7ffdd6d049769d86c9bee1680e788..0000000000000000000000000000000000000000
--- a/ABACUS/01a_Si_diamond_pw_scf/INPUT
+++ /dev/null
@@ -1,9 +0,0 @@
-INPUT_PARAMETERS
-#Parameters (General)
-pseudo_dir ./
-ntype 1
-nbands 4
-#Parameters (Accuracy)
-ecutwfc 50
-scf_nmax 20
-symmetry 1
diff --git a/ABACUS/01a_Si_diamond_pw_scf/README b/ABACUS/01a_Si_diamond_pw_scf/README
deleted file mode 100644
index 83ac2fbbf9f15a6bcf9f5b9acd7b891ee7acd1df..0000000000000000000000000000000000000000
--- a/ABACUS/01a_Si_diamond_pw_scf/README
+++ /dev/null
@@ -1,24 +0,0 @@
-/*******************************************************************************/
-/
-/ This is the examples of ABACUS program.
-/
-/*******************************************************************************/
-
-This is the simpleset example: Using plane wave basis to calculate the total
-energy of Silicon(diamond).
-
-Note:
-(1) Three input files are required in this calculation:
-INPUT(control parameters)
-STRU(structures)
-KPT(k points, here we use 64 points with symmetry open)
-
-(2) This is a self-consistent calculations (default) with plane wave basis (default).
-(3) The pseudopotential file is also needed, which appears in STRU file.
-
-Run the program(if permitted, otherwise please use a script to submit the job)
-$ABACUS-path/ABACUS.fp_mpi-v1.0.1
-
-Finish! Then you can see running_scf.log in OUT.ABACUS.
-If you are not familiar with the parameters in INPUT,
-please check in OUT.ABACUS/INPUT.
diff --git a/ABACUS/01a_Si_diamond_pw_scf/STRU b/ABACUS/01a_Si_diamond_pw_scf/STRU
deleted file mode 100644
index 47b72d9674692dc943d1cefd8318f0aed235e423..0000000000000000000000000000000000000000
--- a/ABACUS/01a_Si_diamond_pw_scf/STRU
+++ /dev/null
@@ -1,21 +0,0 @@
-#This is the atom file containing all the information
-#about the lattice structure.
-
-ATOMIC_SPECIES
-Si 1.000 Si.pz-vbc.UPF #Element, Mass, Pseudopotential
-
-LATTICE_CONSTANT
-10.2 #Lattice constant
-
-LATTICE_VECTORS
-0.5 0.5 0.0 #Lattice vector 1
-0.5 0.0 0.5 #Lattice vector 2
-0.0 0.5 0.5 #Lattice vector 3
-
-ATOMIC_POSITIONS
-Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
-Si #Name of element
-0.0 #Magnetic for this element.
-2 #Number of atoms
-0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z
-0.25 0.25 0.25 1 1 1
diff --git a/ABACUS/01a_Si_diamond_pw_scf/Si.pz-vbc.UPF b/ABACUS/01a_Si_diamond_pw_scf/Si.pz-vbc.UPF
deleted file mode 100644
index 1811474d33d9eadf997cd8dd27fa0a57c46057e5..0000000000000000000000000000000000000000
--- a/ABACUS/01a_Si_diamond_pw_scf/Si.pz-vbc.UPF
+++ /dev/null
@@ -1,895 +0,0 @@
-
-Generated using unknown code
-Author: Von Barth-Car (<1984)
-Info: automatically converted from PWSCF format
- 0 The Pseudo was generated with a Non-Relativistic Calculation
- 0.00000000000E+00 Local Potential cutoff radius
-nl pn l occ Rcut Rcut US E pseu
-3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
-3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
-
-
-
-
- 0 Version Number
- Si Element
- NC Norm - Conserving pseudopotential
- F Nonlinear Core Correction
- SLA PZ NOGX NOGC PZ Exchange-Correlation functional
- 4.00000000000 Z valence
- 0.00000000000 Total energy
- 0.0000000 0.0000000 Suggested cutoff for wfc and rho
- 1 Max angular momentum component
- 431 Number of points in mesh
- 2 2 Number of Wavefunctions, Number of Projectors
- Wavefunctions nl l occ
- 3S 0 2.00
- 3P 1 2.00
-
-
-
-
-
- 1.30825992062E-03 1.34137867819E-03 1.37533584110E-03 1.41015263368E-03
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- 1.59791227544E-03 1.63836361728E-03 1.67983898971E-03 1.72236431620E-03
- 1.76596617645E-03 1.81067182305E-03 1.85650919848E-03 1.90350695260E-03
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- 2.15138722794E-02 2.20584985491E-02 2.26169120985E-02 2.31894619542E-02
- 2.37765059784E-02 2.43784110929E-02 2.49955535079E-02 2.56283189576E-02
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- 5.80289875120E+01 5.94979983247E+01 6.10041973233E+01
-
-
- 3.27064980156E-05 3.35344669548E-05 3.43833960275E-05 3.52538158420E-05
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- 4.87923615130E-05 5.00275460254E-05 5.12939993826E-05 5.25925131591E-05
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- 6.58627989308E-05 6.75301236238E-05 6.92396568424E-05 7.09924671004E-05
- 7.27896499614E-05 7.46323287231E-05 7.65216551197E-05 7.84588100418E-05
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- -3.73419509655E-04 -2.29955502644E-04 -1.37461123146E-04 -7.96679659421E-05
- -4.47087933697E-05 -2.42607146888E-05 -1.27106920213E-05 -6.41947598637E-06
- -3.12003510193E-06 -1.45668996443E-06 -6.52067565478E-07 -2.79290477998E-07
- -1.14215843792E-07 -4.44957446730E-08 -1.64737431989E-08 -5.78162781491E-09
- -1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11
- -1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13
- -2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16
- 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
- 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
- 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
- 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
- 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
-
-
- 2 Number of nonzero Dij
- 1 1 1.52388501179E+00
- 2 2 3.68330413052E+00
-
-
-
-
-
-*S 0 2.00 Wavefunction
- 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04
- 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04
- 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04
- 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04
- 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04
- 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04
- 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04
- 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04
- 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04
- 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04
- 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04
- 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04
- 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04
- 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04
- 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04
- 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04
- 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04
- 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03
- 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03
- 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03
- 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03
- 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03
- 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03
- 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03
- 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03
- 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03
- 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03
- 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03
- 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03
- 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03
- 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03
- 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03
- 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03
- 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03
- 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03
- 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03
- 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03
- 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03
- 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03
- 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03
- 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02
- 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02
- 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02
- 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02
- 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02
- 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02
- 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02
- 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02
- 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02
- 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02
- 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02
- 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02
- 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02
- 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02
- 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02
- 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02
- 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02
- 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02
- 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01
- 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01
- 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01
- 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01
- 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01
- 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01
- 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01
- 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01
- 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01
- 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01
- 5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01
- 6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01
- 6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01
- 7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01
- 7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01
- 7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01
- 6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01
- 6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01
- 5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01
- 4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01
- 4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01
- 3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01
- 2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01
- 1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01
- 1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02
- 8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02
- 5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02
- 3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02
- 1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02
- 1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03
- 4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03
- 2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03
- 9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04
- 3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04
- 1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05
- 3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05
- 8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06
- 1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07
- 3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07
- 6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08
- 8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09
- 9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10
- 8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11
- 6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13
- 3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14
- 1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16
- 3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17
- 7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19
- 9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21
- 7.96317720000E-22 2.20876360000E-22 5.92893960000E-23
-*P 1 2.00 Wavefunction
- 5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07
- 6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07
- 8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07
- 1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06
- 1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06
- 1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06
- 1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06
- 2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06
- 2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06
- 3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06
- 4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06
- 5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06
- 6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06
- 7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06
- 9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05
- 1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05
- 1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05
- 1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05
- 2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05
- 2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05
- 3.04905670000E-05 3.20538700000E-05 3.36973270000E-05 3.54250480000E-05
- 3.72413530000E-05 3.91507850000E-05 4.11581180000E-05 4.32683730000E-05
- 4.54868260000E-05 4.78190260000E-05 5.02708040000E-05 5.28482920000E-05
- 5.55579360000E-05 5.84065120000E-05 6.14011440000E-05 6.45493210000E-05
- 6.78589160000E-05 7.13382060000E-05 7.49958920000E-05 7.88411230000E-05
- 8.28835140000E-05 8.71331750000E-05 9.16007350000E-05 9.62973680000E-05
- 1.01234820000E-04 1.06425440000E-04 1.11882200000E-04 1.17618770000E-04
- 1.23649480000E-04 1.29989420000E-04 1.36654450000E-04 1.43661230000E-04
- 1.51027300000E-04 1.58771080000E-04 1.66911930000E-04 1.75470220000E-04
- 1.84467370000E-04 1.93925870000E-04 2.03869390000E-04 2.14322800000E-04
- 2.25312250000E-04 2.36865240000E-04 2.49010660000E-04 2.61778900000E-04
- 2.75201920000E-04 2.89313280000E-04 3.04148300000E-04 3.19744100000E-04
- 3.36139700000E-04 3.53376130000E-04 3.71496520000E-04 3.90546210000E-04
- 4.10572880000E-04 4.31626640000E-04 4.53760200000E-04 4.77028940000E-04
- 5.01491110000E-04 5.27207940000E-04 5.54243810000E-04 5.82666390000E-04
- 6.12546850000E-04 6.43960000000E-04 6.76984480000E-04 7.11703000000E-04
- 7.48202490000E-04 7.86574370000E-04 8.26914730000E-04 8.69324630000E-04
- 9.13910290000E-04 9.60783420000E-04 1.01006140000E-03 1.06186790000E-03
- 1.11633250000E-03 1.17359180000E-03 1.23378930000E-03 1.29707590000E-03
- 1.36361040000E-03 1.43355940000E-03 1.50709850000E-03 1.58441200000E-03
- 1.66569400000E-03 1.75114830000E-03 1.84098940000E-03 1.93544270000E-03
- 2.03474530000E-03 2.13914660000E-03 2.24890870000E-03 2.36430720000E-03
- 2.48563210000E-03 2.61318830000E-03 2.74729620000E-03 2.88829310000E-03
- 3.03653340000E-03 3.19239000000E-03 3.35625510000E-03 3.52854080000E-03
- 3.70968110000E-03 3.90013180000E-03 4.10037280000E-03 4.31090860000E-03
- 4.53226980000E-03 4.76501450000E-03 5.00972970000E-03 5.26703300000E-03
- 5.53757370000E-03 5.82203500000E-03 6.12113540000E-03 6.43563090000E-03
- 6.76631660000E-03 7.11402880000E-03 7.47964760000E-03 7.86409830000E-03
- 8.26835490000E-03 8.69344170000E-03 9.14043630000E-03 9.61047250000E-03
- 1.01047430000E-02 1.06245030000E-02 1.11710720000E-02 1.17458400000E-02
- 1.23502670000E-02 1.29858920000E-02 1.36543300000E-02 1.43572860000E-02
- 1.50965470000E-02 1.58739980000E-02 1.66916200000E-02 1.75514970000E-02
- 1.84558220000E-02 1.94069000000E-02 2.04071570000E-02 2.14591440000E-02
- 2.25655440000E-02 2.37291760000E-02 2.49530080000E-02 2.62401550000E-02
- 2.75938960000E-02 2.90176730000E-02 3.05151040000E-02 3.20899900000E-02
- 3.37463220000E-02 3.54882890000E-02 3.73202890000E-02 3.92469330000E-02
- 4.12730590000E-02 4.34037380000E-02 4.56442810000E-02 4.80002480000E-02
- 5.04774590000E-02 5.30819960000E-02 5.58202150000E-02 5.86987480000E-02
- 6.17245120000E-02 6.49047110000E-02 6.82468380000E-02 7.17586760000E-02
- 7.54482990000E-02 7.93240660000E-02 8.33946140000E-02 8.76688500000E-02
- 9.21559370000E-02 9.68652750000E-02 1.01806480000E-01 1.06989340000E-01
- 1.12423820000E-01 1.18119960000E-01 1.24087880000E-01 1.30337690000E-01
- 1.36879400000E-01 1.43722920000E-01 1.50877850000E-01 1.58353500000E-01
- 1.66158660000E-01 1.74301550000E-01 1.82789630000E-01 1.91629470000E-01
- 2.00826520000E-01 2.10384990000E-01 2.20307600000E-01 2.30595350000E-01
- 2.41247350000E-01 2.52260530000E-01 2.63629390000E-01 2.75345810000E-01
- 2.87398740000E-01 2.99774000000E-01 3.12454040000E-01 3.25417760000E-01
- 3.38640280000E-01 3.52092840000E-01 3.65742680000E-01 3.79553010000E-01
- 3.93482990000E-01 4.07487820000E-01 4.21518900000E-01 4.35524020000E-01
- 4.49447730000E-01 4.63231670000E-01 4.76815050000E-01 4.90135240000E-01
- 5.03128320000E-01 5.15729770000E-01 5.27875200000E-01 5.39501060000E-01
- 5.50545410000E-01 5.60948610000E-01 5.70654070000E-01 5.79608850000E-01
- 5.87764310000E-01 5.95076510000E-01 6.01506700000E-01 6.07021580000E-01
- 6.11593500000E-01 6.15200530000E-01 6.17826490000E-01 6.19460820000E-01
- 6.20098430000E-01 6.19739460000E-01 6.18389020000E-01 6.16056890000E-01
- 6.12757170000E-01 6.08508020000E-01 6.03331340000E-01 5.97252450000E-01
- 5.90299870000E-01 5.82505030000E-01 5.73902040000E-01 5.64527500000E-01
- 5.54420280000E-01 5.43621320000E-01 5.32173420000E-01 5.20121080000E-01
- 5.07510270000E-01 4.94388240000E-01 4.80803340000E-01 4.66804780000E-01
- 4.52442430000E-01 4.37766590000E-01 4.22827820000E-01 4.07676670000E-01
- 3.92363470000E-01 3.76938150000E-01 3.61449980000E-01 3.45947360000E-01
- 3.30477610000E-01 3.15086790000E-01 2.99819440000E-01 2.84718400000E-01
- 2.69824650000E-01 2.55177080000E-01 2.40812350000E-01 2.26764700000E-01
- 2.13065830000E-01 1.99744770000E-01 1.86827730000E-01 1.74338060000E-01
- 1.62296140000E-01 1.50719370000E-01 1.39622070000E-01 1.29015560000E-01
- 1.18908150000E-01 1.09305150000E-01 1.00209010000E-01 9.16193630000E-02
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diff --git a/ABACUS/Hands_On_Commands_ABC.md b/ABACUS/Hands_On_Commands_ABC.md
new file mode 100644
index 0000000000000000000000000000000000000000..0dccd529c450582ecf0964db6556012d2d985214
--- /dev/null
+++ b/ABACUS/Hands_On_Commands_ABC.md
@@ -0,0 +1,73 @@
+# ABACUS Hands-On ABC
+
+## A. SCF
+
+### A.1 Download input files
+```
+>> cd /data
+>> git clone https://gitee.com/deepmodeling/colombo-academy-tutorials.git -b develop
+>> cd colombo-academy-tutorials
+>> cd ABACUS/
+>> cd MgO_LCAO
+>> ls
+ band_structure optimization SCF
+```
+
+### A.2 Run SCF
+```
+>> cd SCF
+>> abacus
+```
+
+### A.3 Get ETOT
+```
+>> cd OUT.MgO
+>> grep ETOT running_scf.log
+```
+
+## B. Optimization
+
+### B.1 Run optimization
+```
+>> cd ../../optimization
+>> abacus
+```
+
+### B.2 Check optimized structure
+```
+>> cd OUT.MgO
+>> ls
+ .cif file
+```
+
+## C. Band Structure
+
+### C.1 Run SCF
+```
+>> cd ../../band_structure
+>> cp INPUT_scf INPUT
+>> cp KPT_scf KPT
+>> abacus
+```
+
+### C.2 Run NSCF
+```
+>> cp INPUT_nscf INPUT
+>> cp KPT_nscf KPT
+>> abacus
+```
+
+### C.3 Install `abacus-plot`
+```
+>> cd ~/abacus-develop/tools/plot-tools
+>> pip install lxml
+>> python3 setup.py install
+```
+
+### C.4 Plot band structure
+```
+>> cd /data/colombo-academy-tutorials/ABACUS/MgO_LCAO/band_structure/OUT.MgO/
+>> cp ../KPT ./
+>> cp ../config.json ./
+>> abacus-plot -b
+```
diff --git a/ABACUS/MgO_LCAO/SCF/INPUT b/ABACUS/MgO_LCAO/SCF/INPUT
new file mode 100644
index 0000000000000000000000000000000000000000..13056e211b19e5cf073834704cc50b0d6ef3a283
--- /dev/null
+++ b/ABACUS/MgO_LCAO/SCF/INPUT
@@ -0,0 +1,9 @@
+INPUT_PARAMETERS
+suffix MgO
+ntype 2
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type lcao
+calculation scf
diff --git a/ABACUS/01a_Si_diamond_pw_scf/KPT b/ABACUS/MgO_LCAO/SCF/KPT
similarity index 100%
rename from ABACUS/01a_Si_diamond_pw_scf/KPT
rename to ABACUS/MgO_LCAO/SCF/KPT
diff --git a/ABACUS/MgO_LCAO/SCF/STRU b/ABACUS/MgO_LCAO/SCF/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..0dfcd2c84efc25803a41aedd863bb87e3bf919d2
--- /dev/null
+++ b/ABACUS/MgO_LCAO/SCF/STRU
@@ -0,0 +1,33 @@
+ATOMIC_SPECIES
+Mg 24.305 Mg_ONCV_PBE-1.0.upf
+O 15.999 O_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+Mg_gga_8au_100Ry_4s2p1d.orb
+O_gga_8au_100Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
+
+LATTICE_VECTORS
+4.27957 0.00000 0.00000
+0.00000 4.27957 0.00000
+0.00000 0.00000 4.27957
+
+ATOMIC_POSITIONS
+Direct
+Mg
+0.0
+4
+0.0 0.0 0.0 0 0 0
+0.0 0.5 0.5 0 0 0
+0.5 0.0 0.5 0 0 0
+0.5 0.5 0.0 0 0 0
+
+O
+0.0
+4
+0.5 0.0 0.0 0 0 0
+0.5 0.5 0.5 0 0 0
+0.0 0.0 0.5 0 0 0
+0.0 0.5 0.0 0 0 0
diff --git a/ABACUS/MgO_LCAO/band_structure/INPUT_nscf b/ABACUS/MgO_LCAO/band_structure/INPUT_nscf
new file mode 100644
index 0000000000000000000000000000000000000000..9bc2ccb323e349e01a6991eda411931e111911a7
--- /dev/null
+++ b/ABACUS/MgO_LCAO/band_structure/INPUT_nscf
@@ -0,0 +1,14 @@
+INPUT_PARAMETERS
+suffix MgO
+ntype 2
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type lcao
+calculation nscf
+init_chg file
+out_band 1
+out_dos 1
+latname fcc
+symmetry 0
diff --git a/ABACUS/MgO_LCAO/band_structure/INPUT_scf b/ABACUS/MgO_LCAO/band_structure/INPUT_scf
new file mode 100644
index 0000000000000000000000000000000000000000..0a82fb120b956d6d56719703de5e63e9239f51c2
--- /dev/null
+++ b/ABACUS/MgO_LCAO/band_structure/INPUT_scf
@@ -0,0 +1,12 @@
+INPUT_PARAMETERS
+suffix MgO
+ntype 2
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type lcao
+calculation scf
+out_chg 1
+symmetry 1
+latname fcc
diff --git a/ABACUS/MgO_LCAO/band_structure/KPT_nscf b/ABACUS/MgO_LCAO/band_structure/KPT_nscf
new file mode 100644
index 0000000000000000000000000000000000000000..4ed80e3411a99616779a693268b34b43d32e9445
--- /dev/null
+++ b/ABACUS/MgO_LCAO/band_structure/KPT_nscf
@@ -0,0 +1,10 @@
+K_POINTS
+7
+Line
+0.375 0.375 0.750 20 # K
+0.000 0.000 0.000 20 # G
+0.500 0.000 0.500 20 # X
+0.625 0.250 0.625 20 # U
+0.500 0.500 0.500 20 # L
+0.000 0.000 0.000 20 # G
+0.500 0.250 0.750 1 # W
diff --git a/ABACUS/MgO_LCAO/band_structure/KPT_scf b/ABACUS/MgO_LCAO/band_structure/KPT_scf
new file mode 100644
index 0000000000000000000000000000000000000000..4f2bf8f6edeea9d7e79b7df788e9ee891b01b2d5
--- /dev/null
+++ b/ABACUS/MgO_LCAO/band_structure/KPT_scf
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+8 8 8 0 0 0
diff --git a/ABACUS/MgO_LCAO/band_structure/STRU b/ABACUS/MgO_LCAO/band_structure/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..75835602c3582c61b6fe38ed558f82d1063c485d
--- /dev/null
+++ b/ABACUS/MgO_LCAO/band_structure/STRU
@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+Mg 24.305 Mg_ONCV_PBE-1.0.upf upf201
+O 15.999 O_ONCV_PBE-1.0.upf upf201
+
+NUMERICAL_ORBITAL
+Mg_gga_8au_100Ry_4s2p1d.orb
+O_gga_8au_100Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+8.087214649032902
+
+ATOMIC_POSITIONS
+Direct
+
+Mg #label
+0 #magnetism
+1 #number of atoms
+0 0 0 m 0 0 0
+
+O #label
+0 #magnetism
+1 #number of atoms
+0.5 0.5 0.5 m 0 0 0
diff --git a/ABACUS/MgO_LCAO/band_structure/config.json b/ABACUS/MgO_LCAO/band_structure/config.json
new file mode 100644
index 0000000000000000000000000000000000000000..b9ba2c7e884ab746af000d38a4cea286554f8813
--- /dev/null
+++ b/ABACUS/MgO_LCAO/band_structure/config.json
@@ -0,0 +1,9 @@
+{
+ "bandfile" : "BANDS_1.dat",
+ "efermi" : 8.27,
+ "energy_range" : [-4, 9],
+ "kptfile" : "KPT"
+}
+
+
+
diff --git a/ABACUS/MgO_LCAO/optimization/INPUT b/ABACUS/MgO_LCAO/optimization/INPUT
new file mode 100644
index 0000000000000000000000000000000000000000..1397df45e362973d46c5250c3c5dece04d0556ef
--- /dev/null
+++ b/ABACUS/MgO_LCAO/optimization/INPUT
@@ -0,0 +1,16 @@
+INPUT_PARAMETERS
+suffix MgO
+ntype 2
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type lcao
+calculation cell-relax
+force_thr_ev 0.01
+stress_thr 5
+relax_nmax 100
+out_stru 1
+
+
+
diff --git a/ABACUS/MgO_LCAO/optimization/KPT b/ABACUS/MgO_LCAO/optimization/KPT
new file mode 100644
index 0000000000000000000000000000000000000000..253d74de39ac843e7a9b187d2c31591555b804e6
--- /dev/null
+++ b/ABACUS/MgO_LCAO/optimization/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+4 4 4 0 0 0
diff --git a/ABACUS/MgO_LCAO/optimization/STRU b/ABACUS/MgO_LCAO/optimization/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..0dfcd2c84efc25803a41aedd863bb87e3bf919d2
--- /dev/null
+++ b/ABACUS/MgO_LCAO/optimization/STRU
@@ -0,0 +1,33 @@
+ATOMIC_SPECIES
+Mg 24.305 Mg_ONCV_PBE-1.0.upf
+O 15.999 O_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+Mg_gga_8au_100Ry_4s2p1d.orb
+O_gga_8au_100Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
+
+LATTICE_VECTORS
+4.27957 0.00000 0.00000
+0.00000 4.27957 0.00000
+0.00000 0.00000 4.27957
+
+ATOMIC_POSITIONS
+Direct
+Mg
+0.0
+4
+0.0 0.0 0.0 0 0 0
+0.0 0.5 0.5 0 0 0
+0.5 0.0 0.5 0 0 0
+0.5 0.5 0.0 0 0 0
+
+O
+0.0
+4
+0.5 0.0 0.0 0 0 0
+0.5 0.5 0.5 0 0 0
+0.0 0.0 0.5 0 0 0
+0.0 0.5 0.0 0 0 0
diff --git a/ABACUS/MgO_PW/SCF/INPUT b/ABACUS/MgO_PW/SCF/INPUT
new file mode 100644
index 0000000000000000000000000000000000000000..f9c5d0733203ac2389436206fd805df0024fb813
--- /dev/null
+++ b/ABACUS/MgO_PW/SCF/INPUT
@@ -0,0 +1,9 @@
+INPUT_PARAMETERS
+suffix MgO
+ntype 2
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type pw
+calculation scf
diff --git a/ABACUS/MgO_PW/SCF/KPT b/ABACUS/MgO_PW/SCF/KPT
new file mode 100644
index 0000000000000000000000000000000000000000..253d74de39ac843e7a9b187d2c31591555b804e6
--- /dev/null
+++ b/ABACUS/MgO_PW/SCF/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+4 4 4 0 0 0
diff --git a/ABACUS/MgO_PW/SCF/STRU b/ABACUS/MgO_PW/SCF/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..f3a8cceff680fc9ee2a9276d165370e58e4ea58e
--- /dev/null
+++ b/ABACUS/MgO_PW/SCF/STRU
@@ -0,0 +1,29 @@
+ATOMIC_SPECIES
+Mg 24.305 Mg_ONCV_PBE-1.0.upf
+O 15.999 O_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
+
+LATTICE_VECTORS
+4.27957 0.00000 0.00000
+0.00000 4.27957 0.00000
+0.00000 0.00000 4.27957
+
+ATOMIC_POSITIONS
+Direct
+Mg
+0.0
+4
+0.0 0.0 0.0 0 0 0
+0.0 0.5 0.5 0 0 0
+0.5 0.0 0.5 0 0 0
+0.5 0.5 0.0 0 0 0
+
+O
+0.0
+4
+0.5 0.0 0.0 0 0 0
+0.5 0.5 0.5 0 0 0
+0.0 0.0 0.5 0 0 0
+0.0 0.5 0.0 0 0 0
diff --git a/ABACUS/MgO_PW/band_structure/INPUT_nscf b/ABACUS/MgO_PW/band_structure/INPUT_nscf
new file mode 100644
index 0000000000000000000000000000000000000000..df213d31a86bd8cad97d7264c90c225578a294d8
--- /dev/null
+++ b/ABACUS/MgO_PW/band_structure/INPUT_nscf
@@ -0,0 +1,14 @@
+INPUT_PARAMETERS
+suffix MgO
+ntype 2
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type pw
+calculation nscf
+init_chg file
+out_band 1
+out_dos 1
+latname fcc
+symmetry 0
diff --git a/ABACUS/MgO_PW/band_structure/INPUT_scf b/ABACUS/MgO_PW/band_structure/INPUT_scf
new file mode 100644
index 0000000000000000000000000000000000000000..86b6e00c54105d312ac460886284e350726b6df1
--- /dev/null
+++ b/ABACUS/MgO_PW/band_structure/INPUT_scf
@@ -0,0 +1,12 @@
+INPUT_PARAMETERS
+suffix MgO
+ntype 2
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type pw
+calculation scf
+out_chg 1
+symmetry 1
+latname fcc
diff --git a/ABACUS/MgO_PW/band_structure/KPT_nscf b/ABACUS/MgO_PW/band_structure/KPT_nscf
new file mode 100644
index 0000000000000000000000000000000000000000..4ed80e3411a99616779a693268b34b43d32e9445
--- /dev/null
+++ b/ABACUS/MgO_PW/band_structure/KPT_nscf
@@ -0,0 +1,10 @@
+K_POINTS
+7
+Line
+0.375 0.375 0.750 20 # K
+0.000 0.000 0.000 20 # G
+0.500 0.000 0.500 20 # X
+0.625 0.250 0.625 20 # U
+0.500 0.500 0.500 20 # L
+0.000 0.000 0.000 20 # G
+0.500 0.250 0.750 1 # W
diff --git a/ABACUS/MgO_PW/band_structure/KPT_scf b/ABACUS/MgO_PW/band_structure/KPT_scf
new file mode 100644
index 0000000000000000000000000000000000000000..4f2bf8f6edeea9d7e79b7df788e9ee891b01b2d5
--- /dev/null
+++ b/ABACUS/MgO_PW/band_structure/KPT_scf
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+8 8 8 0 0 0
diff --git a/ABACUS/MgO_PW/band_structure/STRU b/ABACUS/MgO_PW/band_structure/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..402371846da9e851287d209c68a86104ea37ca84
--- /dev/null
+++ b/ABACUS/MgO_PW/band_structure/STRU
@@ -0,0 +1,18 @@
+ATOMIC_SPECIES
+Mg 24.305 Mg_ONCV_PBE-1.0.upf
+O 15.999 O_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+8.043580875956128
+
+ATOMIC_POSITIONS
+Direct
+Mg
+0.0
+1
+0.0 0.0 0.0 0 0 0
+
+O
+0.0
+1
+0.5 0.5 0.5 0 0 0
diff --git a/ABACUS/MgO_PW/band_structure/config.json b/ABACUS/MgO_PW/band_structure/config.json
new file mode 100644
index 0000000000000000000000000000000000000000..b9ba2c7e884ab746af000d38a4cea286554f8813
--- /dev/null
+++ b/ABACUS/MgO_PW/band_structure/config.json
@@ -0,0 +1,9 @@
+{
+ "bandfile" : "BANDS_1.dat",
+ "efermi" : 8.27,
+ "energy_range" : [-4, 9],
+ "kptfile" : "KPT"
+}
+
+
+
diff --git a/ABACUS/MgO_PW/optimization/INPUT b/ABACUS/MgO_PW/optimization/INPUT
new file mode 100644
index 0000000000000000000000000000000000000000..54d6472b7a6adfebee0f832c76e7539315bd15da
--- /dev/null
+++ b/ABACUS/MgO_PW/optimization/INPUT
@@ -0,0 +1,13 @@
+INPUT_PARAMETERS
+suffix MgO
+ntype 2
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type pw
+calculation cell-relax
+force_thr_ev 0.01
+stress_thr 5
+relax_nmax 100
+out_stru 1
diff --git a/ABACUS/MgO_PW/optimization/KPT b/ABACUS/MgO_PW/optimization/KPT
new file mode 100644
index 0000000000000000000000000000000000000000..253d74de39ac843e7a9b187d2c31591555b804e6
--- /dev/null
+++ b/ABACUS/MgO_PW/optimization/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+4 4 4 0 0 0
diff --git a/ABACUS/MgO_PW/optimization/STRU b/ABACUS/MgO_PW/optimization/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..6bd8a1a56fb5d884bfebef7ac3ca87ef3c3499c0
--- /dev/null
+++ b/ABACUS/MgO_PW/optimization/STRU
@@ -0,0 +1,29 @@
+ATOMIC_SPECIES
+Mg 24.305 Mg_ONCV_PBE-1.0.upf
+O 15.999 O_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
+
+LATTICE_VECTORS
+4.25648 0.00000 0.00000
+0.00000 4.25648 0.00000
+0.00000 0.00000 4.25648
+
+ATOMIC_POSITIONS
+Direct
+Mg
+0.0
+4
+0.0 0.0 0.0 0 0 0
+0.0 0.5 0.5 0 0 0
+0.5 0.0 0.5 0 0 0
+0.5 0.5 0.0 0 0 0
+
+O
+0.0
+4
+0.5 0.0 0.0 0 0 0
+0.5 0.5 0.5 0 0 0
+0.0 0.0 0.5 0 0 0
+0.0 0.5 0.0 0 0 0
diff --git a/ABACUS/PP_ORB/Mg_ONCV_PBE-1.0.upf b/ABACUS/PP_ORB/Mg_ONCV_PBE-1.0.upf
new file mode 100644
index 0000000000000000000000000000000000000000..0a670d4b58ef1bd9a347cd2247ce0422b8a10d86
--- /dev/null
+++ b/ABACUS/PP_ORB/Mg_ONCV_PBE-1.0.upf
@@ -0,0 +1,1226 @@
+
+
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full discription of the
+ input data below.
+
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+
+ Copyright 2015 The Regents of the University of California
+
+ This work is licensed under the Creative Commons Attribution-ShareAlike
+ 4.0 International License. To view a copy of this license, visit
+ http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
+ Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
+
+ This pseudopotential is part of the Schlipf-Gygi norm-conserving
+ pseudopotential library. Its construction parameters were tuned to
+ reproduce materials of a training set with very high accuracy and
+ should be suitable as a general purpose pseudopotential to treat a
+ variety of different compounds. For details of the construction and
+ testing of the pseudopotential please refer to:
+
+ M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
+ http://dx.doi.org/10.1016/j.cpc.2015.05.011
+
+ We kindly ask that you include this reference in all publications
+ associated to this pseudopotential.
+
+
+
+# ATOM AND REFERENCE CONFIGURATION
+# atsym z nc nv iexc psfile
+ Mg 12.00 1 3 4 upf
+#
+# n l f energy (Ha)
+ 1 0 2.00
+ 2 0 2.00
+ 2 1 6.00
+ 3 0 2.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+ 1
+#
+# l, rc, ep, ncon, nbas, qcut
+ 0 1.23189 -2.93427 5 8 10.54420
+ 1 2.49013 -1.71303 5 8 6.93037
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+ 4 5 0.86130 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+ 0 2 2.76134
+ 1 2 1.66415
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+ 0 0.00000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+ -5.00 3.00 0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+ 6.00 0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+ 0
+# nvcnf
+# n l f
+
+
+
+
+
+
+
+
+ 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
+ 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
+ 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+ 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+ 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+ 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+ 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+ 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+ 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+ 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+ 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+ 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+ 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+ 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+ 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+ 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+ 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+ 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+ 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+ 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
+ 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
+ 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
+ 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+ 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+ 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+ 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+ 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+ 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+ 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+ 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+ 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+ 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+ 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+ 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+ 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+ 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+ 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+ 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+ 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+ 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+ 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+ 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+ 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+ 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
+ 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
+ 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
+ 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
+ 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
+ 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
+ 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
+ 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
+ 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
+ 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
+ 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
+ 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
+ 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
+ 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
+ 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
+ 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
+ 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
+ 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
+ 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
+ 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
+ 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
+ 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
+ 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
+ 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
+ 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
+ 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
+ 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
+ 5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
+ 5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
+ 5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300
+ 5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100
+ 5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
+ 6.0000 6.0100
+
+
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
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diff --git a/ABACUS/PP_ORB/Mg_gga_8au_100Ry_4s2p1d.orb b/ABACUS/PP_ORB/Mg_gga_8au_100Ry_4s2p1d.orb
new file mode 100644
index 0000000000000000000000000000000000000000..ae888e5b4d66899e4c3738748602bee5df23c676
--- /dev/null
+++ b/ABACUS/PP_ORB/Mg_gga_8au_100Ry_4s2p1d.orb
@@ -0,0 +1,1434 @@
+---------------------------------------------------------------------------
+Element Mg
+Energy Cutoff(Ry) 100
+Radius Cutoff(a.u.) 8
+Lmax 2
+Number of Sorbital--> 4
+Number of Porbital--> 2
+Number of Dorbital--> 1
+---------------------------------------------------------------------------
+SUMMARY END
+
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+dr 0.01
+ Type L N
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+ -1.687755568020e-02 -1.685983568135e-02 -1.684268702302e-02 -1.682740431384e-02
+ -1.681529716246e-02 -1.680767551470e-02 -1.680583483024e-02 -1.681104125709e-02
+ -1.682451696377e-02 -1.684742578867e-02 -1.688085936431e-02 -1.692582387048e-02
+ -1.698322756505e-02 -1.705386923460e-02 -1.713842769836e-02 -1.723745248934e-02
+ -1.735135582536e-02 -1.748040596998e-02 -1.762472207000e-02 -1.778427054136e-02
+ -1.795886305990e-02 -1.814815619687e-02 -1.835165272279e-02 -1.856870458547e-02
+ -1.879851755087e-02 -1.904015747797e-02 -1.929255818116e-02 -1.955453081695e-02
+ -1.982477471490e-02 -2.010188955677e-02 -2.038438879284e-02 -2.067071417006e-02
+ -2.095925123379e-02 -2.124834565290e-02 -2.153632020790e-02 -2.182149227268e-02
+ -2.210219161341e-02 -2.237677832245e-02 -2.264366070159e-02 -2.290131290669e-02
+ -2.314829216623e-02 -2.338325538769e-02 -2.360497496960e-02 -2.381235364283e-02
+ -2.400443817183e-02 -2.418043175596e-02 -2.433970498190e-02 -2.448180519063e-02
+ -2.460646413644e-02 -2.471360383091e-02 -2.480334048132e-02 -2.487598645074e-02
+ -2.493205018573e-02 -2.497223407673e-02 -2.499743023653e-02 -2.500871420217e-02
+ -2.500733658647e-02 -2.499471272570e-02 -2.497241039013e-02 -2.494213564440e-02
+ -2.490571696355e-02 -2.486508772930e-02 -2.482226724853e-02 -2.477934045244e-02
+ -2.473843644951e-02 -2.470170611942e-02 -2.467129894654e-02 -2.464933930215e-02
+ -2.463790239234e-02 -2.463899009555e-02 -2.465450691718e-02 -2.468623629164e-02
+ -2.473581746150e-02 -2.480472316181e-02 -2.489423833278e-02 -2.500544007759e-02
+ -2.513917907301e-02 -2.529606262935e-02 -2.547643958234e-02 -2.568038718353e-02
+ -2.590770013633e-02 -2.615788190253e-02 -2.643013837771e-02 -2.672337400262e-02
+ -2.703619034004e-02 -2.736688710119e-02 -2.771346555004e-02 -2.807363414520e-02
+ -2.844481619468e-02 -2.882415919528e-02 -2.920854540397e-02 -2.959460304123e-02
+ -2.997871735916e-02 -3.035704062471e-02 -3.072549988474e-02 -3.107980121489e-02
+ -3.141542904185e-02 -3.172763911261e-02 -3.201144382375e-02 -3.226158898746e-02
+ -3.247252177504e-02 -3.263835061648e-02 -3.275279930477e-02 -3.280915947879e-02
+ -3.280024800906e-02 -3.271837847543e-02 -3.255535869764e-02 -3.230252883691e-02
+ -3.195085649615e-02 -3.149110598149e-02 -3.091409787065e-02 -3.021107170760e-02
+ -2.937415856413e-02 -2.839696115957e-02 -2.727522733488e-02 -2.600758850049e-02
+ -2.459631928549e-02 -2.304805957621e-02 -2.137442742667e-02 -1.959244317504e-02
+ -1.772468370725e-02 -1.579909301430e-02 -1.384839212227e-02 -1.190905821902e-02
+ -1.001987815684e-02 -8.220122898239e-03 -6.547433042442e-03 -5.035546521421e-03
+ -3.712032659060e-03 -2.596217059524e-03 -1.697485224468e-03 -1.014137046483e-03
+ -5.329292198880e-04 -2.293904074956e-04 -6.892929918076e-05 -8.684987135606e-06
+ 0.000000000000e+00
\ No newline at end of file
diff --git a/ABACUS/PP_ORB/O_ONCV_PBE-1.0.upf b/ABACUS/PP_ORB/O_ONCV_PBE-1.0.upf
new file mode 100644
index 0000000000000000000000000000000000000000..77f6719f3200f26b96666dac7ba67cee51ba127c
--- /dev/null
+++ b/ABACUS/PP_ORB/O_ONCV_PBE-1.0.upf
@@ -0,0 +1,1225 @@
+
+
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full discription of the
+ input data below.
+
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+
+ Copyright 2015 The Regents of the University of California
+
+ This work is licensed under the Creative Commons Attribution-ShareAlike
+ 4.0 International License. To view a copy of this license, visit
+ http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
+ Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
+
+ This pseudopotential is part of the Schlipf-Gygi norm-conserving
+ pseudopotential library. Its construction parameters were tuned to
+ reproduce materials of a training set with very high accuracy and
+ should be suitable as a general purpose pseudopotential to treat a
+ variety of different compounds. For details of the construction and
+ testing of the pseudopotential please refer to:
+
+ M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
+ http://dx.doi.org/10.1016/j.cpc.2015.05.011
+
+ We kindly ask that you include this reference in all publications
+ associated to this pseudopotential.
+
+
+
+# ATOM AND REFERENCE CONFIGURATION
+# atsym z nc nv iexc psfile
+ O 8.00 1 2 4 upf
+#
+# n l f energy (Ha)
+ 1 0 2.00
+ 2 0 2.00
+ 2 1 4.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+ 1
+#
+# l, rc, ep, ncon, nbas, qcut
+ 0 1.29195 -0.88057 5 8 8.98916
+ 1 1.47310 -0.33187 5 8 9.14990
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+ 4 5 0.90330 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+ 0 2 1.51851
+ 1 2 1.53631
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+ 0 0.00000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+ -5.00 3.00 0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+ 6.00 0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+ 0
+# nvcnf
+# n l f
+
+
+
+
+
+
+
+
+ 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
+ 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
+ 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+ 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+ 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+ 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+ 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+ 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+ 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+ 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+ 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+ 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+ 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+ 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+ 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+ 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+ 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+ 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+ 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+ 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
+ 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
+ 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
+ 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+ 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+ 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+ 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+ 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+ 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+ 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+ 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+ 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+ 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+ 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+ 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+ 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+ 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+ 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+ 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+ 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+ 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+ 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+ 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+ 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+ 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
+ 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
+ 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
+ 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
+ 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
+ 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
+ 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
+ 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
+ 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
+ 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
+ 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
+ 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
+ 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
+ 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
+ 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
+ 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
+ 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
+ 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
+ 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
+ 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
+ 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
+ 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
+ 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
+ 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
+ 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
+ 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
+ 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
+ 5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
+ 5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
+ 5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300
+ 5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100
+ 5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
+ 6.0000 6.0100
+
+
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
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+ 0.0100 0.0100
+
+
+
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diff --git a/ABACUS/PP_ORB/O_gga_8au_100Ry_2s2p1d.orb b/ABACUS/PP_ORB/O_gga_8au_100Ry_2s2p1d.orb
new file mode 100644
index 0000000000000000000000000000000000000000..76bf63d0053767b8d89c06576177472f3339fa24
--- /dev/null
+++ b/ABACUS/PP_ORB/O_gga_8au_100Ry_2s2p1d.orb
@@ -0,0 +1,1028 @@
+---------------------------------------------------------------------------
+Element O
+Energy Cutoff(Ry) 100
+Radius Cutoff(a.u.) 8
+Lmax 2
+Number of Sorbital--> 2
+Number of Porbital--> 2
+Number of Dorbital--> 1
+---------------------------------------------------------------------------
+SUMMARY END
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+ -1.452692860909e-02 -1.459213342572e-02 -1.465535752966e-02 -1.471654002742e-02
+ -1.477562433967e-02 -1.483255893669e-02 -1.488729800528e-02 -1.493980204063e-02
+ -1.499003835733e-02 -1.503798151468e-02 -1.508361365234e-02 -1.512692473370e-02
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+ -1.541452421430e-02 -1.543578048497e-02 -1.545509848884e-02 -1.547254803922e-02
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+ -1.553438778856e-02 -1.554221253886e-02 -1.554870035251e-02 -1.555392353492e-02
+ -1.555795114462e-02 -1.556084829592e-02 -1.556267551359e-02 -1.556348814695e-02
+ -1.556333585035e-02 -1.556226213589e-02 -1.556030400374e-02 -1.555749165421e-02
+ -1.555384828499e-02 -1.554938997598e-02 -1.554412566292e-02 -1.553805720031e-02
+ -1.553117951285e-02 -1.552348083375e-02 -1.551494302711e-02 -1.550554199086e-02
+ -1.549524813546e-02 -1.548402693309e-02 -1.547183953089e-02 -1.545864342128e-02
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+ -1.537588248162e-02 -1.535563191419e-02 -1.533403725229e-02 -1.531105496578e-02
+ -1.528664505350e-02 -1.526077179738e-02 -1.523340447354e-02 -1.520451801177e-02
+ -1.517409359558e-02 -1.514211919544e-02 -1.510859002872e-02 -1.507350894047e-02
+ -1.503688670021e-02 -1.499874221068e-02 -1.495910262563e-02 -1.491800337450e-02
+ -1.487548809316e-02 -1.483160846072e-02 -1.478642394346e-02 -1.474000144823e-02
+ -1.469241488827e-02 -1.464374466590e-02 -1.459407707692e-02 -1.454350364296e-02
+ -1.449212037859e-02 -1.444002700073e-02 -1.438732608873e-02 -1.433412220405e-02
+ -1.428052097882e-02 -1.422662818316e-02 -1.417254878134e-02 -1.411838598697e-02
+ -1.406424032759e-02 -1.401020872902e-02 -1.395638362944e-02 -1.390285213320e-02
+ -1.384969521382e-02 -1.379698697510e-02 -1.374479397886e-02 -1.369317464700e-02
+ -1.364217874484e-02 -1.359184695186e-02 -1.354221052510e-02 -1.349329105934e-02
+ -1.344510034736e-02 -1.339764034227e-02 -1.335090322308e-02 -1.330487156323e-02
+ -1.325951860096e-02 -1.321480860914e-02 -1.317069736112e-02 -1.312713268803e-02
+ -1.308405512207e-02 -1.304139861918e-02 -1.299909135374e-02 -1.295705657703e-02
+ -1.291521353038e-02 -1.287347840349e-02 -1.283176532753e-02 -1.278998739253e-02
+ -1.274805767791e-02 -1.270589028511e-02 -1.266340136080e-02 -1.262051009959e-02
+ -1.257713971490e-02 -1.253321836730e-02 -1.248868003965e-02 -1.244346534924e-02
+ -1.239752228730e-02 -1.235080687753e-02 -1.230328374554e-02 -1.225492659238e-02
+ -1.220571856627e-02 -1.215565252750e-02 -1.210473120290e-02 -1.205296722709e-02
+ -1.200038306933e-02 -1.194701084565e-02 -1.189289201745e-02 -1.183807697880e-02
+ -1.178262453607e-02 -1.172660128459e-02 -1.167008088831e-02 -1.161314326935e-02
+ -1.155587371561e-02 -1.149836191541e-02 -1.144070092898e-02 -1.138298610754e-02
+ -1.132531397125e-02 -1.126778105797e-02 -1.121048275505e-02 -1.115351212683e-02
+ -1.109695875069e-02 -1.104090757438e-02 -1.098543780753e-02 -1.093062185968e-02
+ -1.087652433716e-02 -1.082320111036e-02 -1.077069846253e-02 -1.071905233029e-02
+ -1.066828764545e-02 -1.061841778646e-02 -1.056944414701e-02 -1.052135582798e-02
+ -1.047412945786e-02 -1.042772914528e-02 -1.038210656606e-02 -1.033720118596e-02
+ -1.029294061845e-02 -1.024924111602e-02 -1.020600819158e-02 -1.016313736541e-02
+ -1.012051503183e-02 -1.007801943805e-02 -1.003552176697e-02 -9.992887314054e-03
+ -9.949976747578e-03 -9.906647440462e-03 -9.862754861097e-03 -9.818154009761e-03
+ -9.772700886620e-03 -9.726253976830e-03 -9.678675737915e-03 -9.629834074386e-03
+ -9.579603784537e-03 -9.527867964456e-03 -9.474519354562e-03 -9.419461614369e-03
+ -9.362610511782e-03 -9.303895013884e-03 -9.243258267080e-03 -9.180658455376e-03
+ -9.116069526731e-03 -9.049481778592e-03 -8.980902295041e-03 -8.910355229407e-03
+ -8.837881927640e-03 -8.763540889304e-03 -8.687407564626e-03 -8.609573987646e-03
+ -8.530148247147e-03 -8.449253798672e-03 -8.367028622545e-03 -8.283624234380e-03
+ -8.199204556103e-03 -8.113944656961e-03 -8.028029375369e-03 -7.941651833736e-03
+ -7.855011859587e-03 -7.768314327331e-03 -7.681767435981e-03 -7.595580938865e-03
+ -7.509964342029e-03 -7.425125088471e-03 -7.341266745657e-03 -7.258587213891e-03
+ -7.177276973075e-03 -7.097517385174e-03 -7.019479069302e-03 -6.943320365797e-03
+ -6.869185904918e-03 -6.797205294913e-03 -6.727491943161e-03 -6.660142022910e-03
+ -6.595233596816e-03 -6.532825907044e-03 -6.472958840144e-03 -6.415652573281e-03
+ -6.360907406651e-03 -6.308703785177e-03 -6.259002510698e-03 -6.211745144041e-03
+ -6.166854594495e-03 -6.124235892322e-03 -6.083777138153e-03 -6.045350621275e-03
+ -6.008814097135e-03 -5.974012212721e-03 -5.940778066918e-03 -5.908934891543e-03
+ -5.878297837386e-03 -5.848675848492e-03 -5.819873606837e-03 -5.791693528741e-03
+ -5.763937793665e-03 -5.736410385554e-03 -5.708919126569e-03 -5.681277682953e-03
+ -5.653307522841e-03 -5.624839806115e-03 -5.595717186868e-03 -5.565795509714e-03
+ -5.534945382016e-03 -5.503053605168e-03 -5.470024449236e-03 -5.435780756648e-03
+ -5.400264862146e-03 -5.363439317842e-03 -5.325287414026e-03 -5.285813488218e-03
+ -5.245043016966e-03 -5.203022486910e-03 -5.159819043707e-03 -5.115519919591e-03
+ -5.070231642423e-03 -5.024079031241e-03 -4.977203985440e-03 -4.929764076721e-03
+ -4.881930954976e-03 -4.833888581162e-03 -4.785831301993e-03 -4.737961782980e-03
+ -4.690488817852e-03 -4.643625033789e-03 -4.597584513074e-03 -4.552580352831e-03
+ -4.508822185309e-03 -4.466513681829e-03 -4.425850063895e-03 -4.387015645208e-03
+ -4.350181428259e-03 -4.315502778952e-03 -4.283117202224e-03 -4.253142240908e-03
+ -4.225673519152e-03 -4.200782950491e-03 -4.178517129223e-03 -4.158895922003e-03
+ -4.141911274509e-03 -4.127526245577e-03 -4.115674278367e-03 -4.106258714605e-03
+ -4.099152553826e-03 -4.094198454421e-03 -4.091208967072e-03 -4.089966983455e-03
+ -4.090226373693e-03 -4.091712774580e-03 -4.094124476997e-03 -4.097133345013e-03
+ -4.100385681497e-03 -4.103502936167e-03 -4.106082133722e-03 -4.107695884336e-03
+ -4.107891830064e-03 -4.106191383626e-03 -4.102087636778e-03 -4.095042361354e-03
+ -4.084482104860e-03 -4.069793501467e-03 -4.050318083534e-03 -4.025347089924e-03
+ -3.994117020387e-03 -3.955806967167e-03 -3.909539041878e-03 -3.854383472454e-03
+ -3.789370124865e-03 -3.713508251608e-03 -3.625816123863e-03 -3.525361809969e-03
+ -3.411315676394e-03 -3.283014190203e-03 -3.140033312860e-03 -2.982268258902e-03
+ -2.810014767439e-03 -2.624045468104e-03 -2.425673626818e-03 -2.216795763697e-03
+ -1.999904573286e-03 -1.778064433682e-03 -1.554843675949e-03 -1.334200697531e-03
+ -1.120324806461e-03 -9.174370967857e-04 -7.295612682036e-04 -5.602786061056e-04
+ -4.124847824450e-04 -2.881682029728e-04 -1.882298977922e-04 -1.123631919772e-04
+ -5.900759280462e-05 -2.538573605398e-05 -7.625336024025e-06 -9.605696889788e-07
+ 0.000000000000e+00
\ No newline at end of file
diff --git a/ABACUS/PP_ORB/Si_ONCV_PBE-1.0.upf b/ABACUS/PP_ORB/Si_ONCV_PBE-1.0.upf
new file mode 100644
index 0000000000000000000000000000000000000000..ad493e5e7dae7565d72a66929829ea0192e86fa5
--- /dev/null
+++ b/ABACUS/PP_ORB/Si_ONCV_PBE-1.0.upf
@@ -0,0 +1,1226 @@
+
+
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full discription of the
+ input data below.
+
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+
+ Copyright 2015 The Regents of the University of California
+
+ This work is licensed under the Creative Commons Attribution-ShareAlike
+ 4.0 International License. To view a copy of this license, visit
+ http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
+ Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
+
+ This pseudopotential is part of the Schlipf-Gygi norm-conserving
+ pseudopotential library. Its construction parameters were tuned to
+ reproduce materials of a training set with very high accuracy and
+ should be suitable as a general purpose pseudopotential to treat a
+ variety of different compounds. For details of the construction and
+ testing of the pseudopotential please refer to:
+
+ [insert reference to paper here]
+
+ We kindly ask that you include this reference in all publications
+ associated to this pseudopotential.
+
+
+
+# ATOM AND REFERENCE CONFIGURATION
+# atsym z nc nv iexc psfile
+ Si 14.00 3 2 4 upf
+#
+# n l f energy (Ha)
+ 1 0 2.00
+ 2 0 2.00
+ 2 1 6.00
+ 3 0 2.00
+ 3 1 2.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+ 1
+#
+# l, rc, ep, ncon, nbas, qcut
+ 0 2.26557 -0.39736 5 8 4.77946
+ 1 3.56481 -0.14998 5 8 3.13498
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+ 4 5 1.32451 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+ 0 2 0.46066
+ 1 2 0.90802
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+ 0 0.00000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+ -5.00 3.00 0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+ 6.00 0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+ 0
+# nvcnf
+# n l f
+
+
+
+
+
+
+
+
+ 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
+ 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
+ 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+ 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+ 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+ 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+ 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+ 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+ 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+ 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+ 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+ 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+ 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+ 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+ 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+ 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+ 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+ 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+ 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+ 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
+ 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
+ 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
+ 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+ 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+ 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+ 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+ 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+ 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+ 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+ 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+ 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+ 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+ 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+ 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+ 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+ 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+ 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+ 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+ 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+ 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+ 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+ 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+ 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+ 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
+ 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
+ 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
+ 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
+ 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
+ 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
+ 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
+ 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
+ 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
+ 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
+ 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
+ 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
+ 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
+ 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
+ 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
+ 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
+ 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
+ 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
+ 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
+ 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
+ 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
+ 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
+ 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
+ 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
+ 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
+ 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
+ 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
+ 5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
+ 5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
+ 5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300
+ 5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100
+ 5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
+ 6.0000 6.0100
+
+
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
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diff --git a/ABACUS/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb b/ABACUS/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
new file mode 100644
index 0000000000000000000000000000000000000000..8bbd0251c52d3d4687efbf2cef2407c84efd32a3
--- /dev/null
+++ b/ABACUS/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
@@ -0,0 +1,1028 @@
+---------------------------------------------------------------------------
+Element Si
+Energy Cutoff(Ry) 60
+Radius Cutoff(a.u.) 8
+Lmax 2
+Number of Sorbital--> 2
+Number of Porbital--> 2
+Number of Dorbital--> 1
+---------------------------------------------------------------------------
+SUMMARY END
+
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+ 3.448490878587e-03 3.483677637711e-03 3.519517960580e-03 3.555800072325e-03
+ 3.592300486197e-03 3.628784923618e-03 3.665009295404e-03 3.700720735407e-03
+ 3.735658675490e-03 3.769555947609e-03 3.802139894646e-03 3.833133466190e-03
+ 3.862256268467e-03 3.889225528837e-03 3.913756924605e-03 3.935565213388e-03
+ 3.954364588462e-03 3.969868668286e-03 3.981790016412e-03 3.989839078800e-03
+ 3.993722423706e-03 3.993140179336e-03 3.987782591998e-03 3.977325678695e-03
+ 3.961426029113e-03 3.939714928071e-03 3.911792123406e-03 3.877219755046e-03
+ 3.835517181616e-03 3.786157677058e-03 3.728568198206e-03 3.662133612725e-03
+ 3.586206884673e-03 3.500126695999e-03 3.403243789401e-03 3.294956909830e-03
+ 3.174758571346e-03 3.042289978904e-03 2.897403318879e-03 2.740228363871e-03
+ 2.571239023509e-03 2.391314258589e-03 2.201786833625e-03 2.004472896551e-03
+ 1.801675515319e-03 1.596156201209e-03 1.391070172092e-03 1.189863628220e-03
+ 9.961344940954e-04 8.134616786739e-04 6.452115826089e-04 4.943339294948e-04
+ 3.631615906130e-04 2.532305156145e-04 1.651358718005e-04 9.843887186046e-05
+ 5.163555366585e-05 2.219418070574e-05 6.662356652918e-06 8.389366846274e-07
+ 0.000000000000e+00
\ No newline at end of file
diff --git a/ABACUS/README.md b/ABACUS/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..d0b10fb559f72c63bf6b9a468bde1e25d2d2e30c
--- /dev/null
+++ b/ABACUS/README.md
@@ -0,0 +1,21 @@
+# Hands-On examples of ABACUS.
+
+This directory includes simple hands-on examples of ABACUS.
+
+Four examples are included:
+1. MgO_LCAO
+2. MgO_PW
+3. Si_LCAO
+4. Si_PW
+
+Each example includes three types of basic DFT calculation: SCF, optimization and
+electronic band structure. Si_PW is left empty deliberately for users' own exercise.
+
+The file `Hands_On_Commands_ABC.md` collects the basic shell commands in running the
+three examples in the `MgO_LCAO` directory. We assume the utilization of the
+[Bohrium](https://bohrium.dp.tech/) platform to run these examples,
+so the jobs are suggested to run under the /data directory.
+
+A. SCF
+B. optimization
+C. band_structure
diff --git a/ABACUS/Si_LCAO/SCF/INPUT b/ABACUS/Si_LCAO/SCF/INPUT
new file mode 100644
index 0000000000000000000000000000000000000000..83f916d2236877eb9ce77b9b9f3463e8ee1ac5f4
--- /dev/null
+++ b/ABACUS/Si_LCAO/SCF/INPUT
@@ -0,0 +1,11 @@
+INPUT_PARAMETERS
+suffix Si
+ntype 1
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type lcao
+calculation scf
+
+
diff --git a/ABACUS/Si_LCAO/SCF/KPT b/ABACUS/Si_LCAO/SCF/KPT
new file mode 100644
index 0000000000000000000000000000000000000000..253d74de39ac843e7a9b187d2c31591555b804e6
--- /dev/null
+++ b/ABACUS/Si_LCAO/SCF/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+4 4 4 0 0 0
diff --git a/ABACUS/Si_LCAO/SCF/STRU b/ABACUS/Si_LCAO/SCF/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..5a2e70122aa56c2f3aa77d64910a6f1ff7ef3100
--- /dev/null
+++ b/ABACUS/Si_LCAO/SCF/STRU
@@ -0,0 +1,28 @@
+ATOMIC_SPECIES
+Si 28.085 Si_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+Si_gga_8au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
+
+LATTICE_VECTORS
+5.47 0.00000 0.00000
+0.00000 5.47 0.00000
+0.00000 0.00000 5.47
+
+ATOMIC_POSITIONS
+Direct
+
+Si // Element type
+0.0 // magnetism
+8
+0.00 0.00 0.00 1 1 1
+0.25 0.25 0.25 1 1 1
+0.50 0.50 0.00 1 1 1
+0.75 0.75 0.25 1 1 1
+0.00 0.50 0.50 1 1 1
+0.25 0.75 0.75 1 1 1
+0.50 0.00 0.50 1 1 1
+0.75 0.25 0.75 1 1 1
diff --git a/ABACUS/Si_LCAO/band_structure/INPUT_nscf b/ABACUS/Si_LCAO/band_structure/INPUT_nscf
new file mode 100644
index 0000000000000000000000000000000000000000..e73ab79f1a496a2e1bc535049bbb25ba6d7a075f
--- /dev/null
+++ b/ABACUS/Si_LCAO/band_structure/INPUT_nscf
@@ -0,0 +1,13 @@
+INPUT_PARAMETERS
+suffix Si
+ntype 1
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type lcao
+calculation nscf
+init_chg file
+out_band 1
+latname fcc
+symmetry 0
diff --git a/ABACUS/Si_LCAO/band_structure/INPUT_scf b/ABACUS/Si_LCAO/band_structure/INPUT_scf
new file mode 100644
index 0000000000000000000000000000000000000000..28047fc1c76f2565d086e112c2d629b3dcc92320
--- /dev/null
+++ b/ABACUS/Si_LCAO/band_structure/INPUT_scf
@@ -0,0 +1,13 @@
+INPUT_PARAMETERS
+suffix Si
+ntype 1
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type lcao
+calculation scf
+out_chg 1
+latname fcc
+
+
diff --git a/ABACUS/Si_LCAO/band_structure/KPT_nscf b/ABACUS/Si_LCAO/band_structure/KPT_nscf
new file mode 100644
index 0000000000000000000000000000000000000000..4ed80e3411a99616779a693268b34b43d32e9445
--- /dev/null
+++ b/ABACUS/Si_LCAO/band_structure/KPT_nscf
@@ -0,0 +1,10 @@
+K_POINTS
+7
+Line
+0.375 0.375 0.750 20 # K
+0.000 0.000 0.000 20 # G
+0.500 0.000 0.500 20 # X
+0.625 0.250 0.625 20 # U
+0.500 0.500 0.500 20 # L
+0.000 0.000 0.000 20 # G
+0.500 0.250 0.750 1 # W
diff --git a/ABACUS/Si_LCAO/band_structure/KPT_scf b/ABACUS/Si_LCAO/band_structure/KPT_scf
new file mode 100644
index 0000000000000000000000000000000000000000..4f2bf8f6edeea9d7e79b7df788e9ee891b01b2d5
--- /dev/null
+++ b/ABACUS/Si_LCAO/band_structure/KPT_scf
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+8 8 8 0 0 0
diff --git a/ABACUS/Si_LCAO/band_structure/STRU b/ABACUS/Si_LCAO/band_structure/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..60e218049e049c9255ae9c0f941e72bb458831b1
--- /dev/null
+++ b/ABACUS/Si_LCAO/band_structure/STRU
@@ -0,0 +1,17 @@
+ATOMIC_SPECIES
+Si 28.085 Si_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+Si_gga_8au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+10.336801157641998
+
+ATOMIC_POSITIONS
+Direct
+
+Si // Element type
+0.0 // magnetism
+2
+0.00 0.00 0.00 1 1 1
+0.25 0.25 0.25 1 1 1
diff --git a/ABACUS/Si_LCAO/band_structure/config.json b/ABACUS/Si_LCAO/band_structure/config.json
new file mode 100644
index 0000000000000000000000000000000000000000..3f948f49fdf56755c30820a922fad6e8a48e1f60
--- /dev/null
+++ b/ABACUS/Si_LCAO/band_structure/config.json
@@ -0,0 +1,6 @@
+{
+ "bandfile" : "BANDS_1.dat",
+ "efermi": 6.1362158,
+ "energy_range" : [-4, 4],
+ "kptfile" : "KPT"
+}
diff --git a/ABACUS/Si_LCAO/optimization/INPUT b/ABACUS/Si_LCAO/optimization/INPUT
new file mode 100644
index 0000000000000000000000000000000000000000..ea2ce81ab9907fad241c634eb98df4c2c21785b2
--- /dev/null
+++ b/ABACUS/Si_LCAO/optimization/INPUT
@@ -0,0 +1,13 @@
+INPUT_PARAMETERS
+suffix Si
+ntype 1
+pseudo_dir ../../PP_ORB
+orbital_dir ../../PP_ORB
+ecutwfc 100
+scf_thr 1e-6
+basis_type lcao
+calculation cell-relax
+force_thr_ev 0.01
+stress_thr 5
+relax_nmax 100
+out_stru 1
diff --git a/ABACUS/Si_LCAO/optimization/KPT b/ABACUS/Si_LCAO/optimization/KPT
new file mode 100644
index 0000000000000000000000000000000000000000..253d74de39ac843e7a9b187d2c31591555b804e6
--- /dev/null
+++ b/ABACUS/Si_LCAO/optimization/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+4 4 4 0 0 0
diff --git a/ABACUS/Si_LCAO/optimization/STRU b/ABACUS/Si_LCAO/optimization/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..5a2e70122aa56c2f3aa77d64910a6f1ff7ef3100
--- /dev/null
+++ b/ABACUS/Si_LCAO/optimization/STRU
@@ -0,0 +1,28 @@
+ATOMIC_SPECIES
+Si 28.085 Si_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+Si_gga_8au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
+
+LATTICE_VECTORS
+5.47 0.00000 0.00000
+0.00000 5.47 0.00000
+0.00000 0.00000 5.47
+
+ATOMIC_POSITIONS
+Direct
+
+Si // Element type
+0.0 // magnetism
+8
+0.00 0.00 0.00 1 1 1
+0.25 0.25 0.25 1 1 1
+0.50 0.50 0.00 1 1 1
+0.75 0.75 0.25 1 1 1
+0.00 0.50 0.50 1 1 1
+0.25 0.75 0.75 1 1 1
+0.50 0.00 0.50 1 1 1
+0.75 0.25 0.75 1 1 1
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf b/abacus-dpks-dpgen/H_ONCV_PBE-1.0.upf
similarity index 100%
rename from ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf
rename to abacus-dpks-dpgen/H_ONCV_PBE-1.0.upf
diff --git a/abacus-dpks-dpgen/H_gga_6au_60Ry_2s1p.orb b/abacus-dpks-dpgen/H_gga_6au_60Ry_2s1p.orb
new file mode 100644
index 0000000000000000000000000000000000000000..88654144a41f12a40ae9cf3eb6de52b65d48405e
--- /dev/null
+++ b/abacus-dpks-dpgen/H_gga_6au_60Ry_2s1p.orb
@@ -0,0 +1,471 @@
+---------------------------------------------------------------------------
+Element H
+Energy Cutoff(Ry) 60
+Radius Cutoff(a.u.) 6
+Lmax 1
+Number of Sorbital--> 2
+Number of Porbital--> 1
+---------------------------------------------------------------------------
+SUMMARY END
+
+Mesh 601
+dr 0.01
+ Type L N
+ 0 0 0
+ 1.828748030981e+00 1.828516346497e+00 1.827821571787e+00 1.826664542472e+00
+ 1.825046649270e+00 1.822969835014e+00 1.820436590500e+00 1.817449949162e+00
+ 1.814013480599e+00 1.810131282963e+00 1.805807974239e+00 1.801048682434e+00
+ 1.795859034703e+00 1.790245145449e+00 1.784213603419e+00 1.777771457844e+00
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+ 1.739678697991e+00 1.730944781429e+00 1.721861151811e+00 1.712437941488e+00
+ 1.702685582334e+00 1.692614784734e+00 1.682236516148e+00 1.671561979306e+00
+ 1.660602590093e+00 1.649369955173e+00 1.637875849430e+00 1.626132193259e+00
+ 1.614151029795e+00 1.601944502113e+00 1.589524830478e+00 1.576904289683e+00
+ 1.564095186553e+00 1.551109837656e+00 1.537960547281e+00 1.524659585734e+00
+ 1.511219168018e+00 1.497651432923e+00 1.483968422599e+00 1.470182062649e+00
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\ No newline at end of file
diff --git a/abacus-dpks-dpgen/INPUT.md b/abacus-dpks-dpgen/INPUT.md
new file mode 100644
index 0000000000000000000000000000000000000000..d4f1574ec7ecb55961ca75170708186e80900a85
--- /dev/null
+++ b/abacus-dpks-dpgen/INPUT.md
@@ -0,0 +1,30 @@
+INPUT_PARAMETERS
+calculation md
+ntype 2
+nbands 8
+
+ecutwfc 50.000000
+scf_thr 1.000000e-07
+scf_nmax 100
+
+basis_type lcao
+dft_functional lda
+gamma_only 1
+
+mixing_type pulay
+mixing_beta 0.400000
+smearing_method gaussian
+smearing_sigma 0.020000
+
+cal_force 1
+cal_stress 1
+
+md_type 0
+md_nstep 10
+md_tfirst 10
+md_dt 1
+chg_extrap second-order
+
+deepks_scf 1
+deepks_bandgap 0
+deepks_model model.ptg
diff --git a/abacus-dpks-dpgen/INPUT.rlx b/abacus-dpks-dpgen/INPUT.rlx
new file mode 100644
index 0000000000000000000000000000000000000000..d151cc27a50ee3f87a280f0f20c797d15ce4044b
--- /dev/null
+++ b/abacus-dpks-dpgen/INPUT.rlx
@@ -0,0 +1,25 @@
+INPUT_PARAMETERS
+calculation relax
+ntype 2
+nbands 8
+
+ecutwfc 50.000000
+scf_thr 1.000000e-07
+scf_nmax 50
+
+basis_type lcao
+dft_functional lda
+gamma_only 1
+
+mixing_type pulay
+mixing_beta 0.400000
+smearing_method gaussian
+smearing_sigma 0.020000
+
+relax_nmax 100
+force_thr_ev 0.02
+stress_thr 0.5
+
+deepks_scf 1
+deepks_bandgap 0
+deepks_model model.ptg
diff --git a/abacus-dpks-dpgen/KPT b/abacus-dpks-dpgen/KPT
new file mode 100644
index 0000000000000000000000000000000000000000..c289c0158aae156b859e94d68a89c8fc3741b1be
--- /dev/null
+++ b/abacus-dpks-dpgen/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf b/abacus-dpks-dpgen/O_ONCV_PBE-1.0.upf
similarity index 100%
rename from ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf
rename to abacus-dpks-dpgen/O_ONCV_PBE-1.0.upf
diff --git a/abacus-dpks-dpgen/O_gga_6au_60Ry_2s2p1d.orb b/abacus-dpks-dpgen/O_gga_6au_60Ry_2s2p1d.orb
new file mode 100644
index 0000000000000000000000000000000000000000..85dc2d348486d2daad21884c8dfb600e86218209
--- /dev/null
+++ b/abacus-dpks-dpgen/O_gga_6au_60Ry_2s2p1d.orb
@@ -0,0 +1,778 @@
+---------------------------------------------------------------------------
+Element O
+Energy Cutoff(Ry) 60
+Radius Cutoff(a.u.) 6
+Lmax 2
+Number of Sorbital--> 2
+Number of Porbital--> 2
+Number of Dorbital--> 1
+---------------------------------------------------------------------------
+SUMMARY END
+
+Mesh 601
+dr 0.01
+ Type L N
+ 0 0 0
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\ No newline at end of file
diff --git a/abacus-dpks-dpgen/README b/abacus-dpks-dpgen/README
new file mode 100644
index 0000000000000000000000000000000000000000..cb23fee4572b893938ee8ffa17f51cc6fcc4b852
--- /dev/null
+++ b/abacus-dpks-dpgen/README
@@ -0,0 +1,20 @@
+This is an example of H20 to run ABACUS-DeepKS + DP-GEN.
+It will run two steps of dpgen: `init_bulk` and `run`.
+It includes the following files:
+ 1. Files are needed to run ABACUS:
+ - structure file: STRU
+ - pseudopotential files: H_ONCV_PBE-1.0.upf, O_ONCV_PBE-1.0.upf
+ - numerical orbital files: H_gga_6au_60Ry_2s1p.orb, O_gga_6au_60Ry_2s2p1d.orb
+ - abacus INPUT: INPUT.md, INPUT.rlx
+ - abacus KPT: KPT
+ - DeepKS related: jle.orb, model.ptg
+ 2. Files are needed to run DP-GEN:
+ - parameter setting for `init_bulk`: init.json
+ - parameter setting for `run`: run_param.json
+ - parameter setting for machine: machine.json
+
+To run this example, you need to modify the `machine.json` file,
+and fill in the values of `email`, `password`, and `program_id`.
+Be noticed, there are 3 palces that need to be modified for each
+key. Then you can execute the bash script 'run.sh' to run the example.
+
diff --git a/abacus-dpks-dpgen/STRU b/abacus-dpks-dpgen/STRU
new file mode 100644
index 0000000000000000000000000000000000000000..f649f35c5ce47955dd8500d1120eb4230f13a14a
--- /dev/null
+++ b/abacus-dpks-dpgen/STRU
@@ -0,0 +1,31 @@
+ATOMIC_SPECIES
+H 1.00 H_ONCV_PBE-1.0.upf
+O 1.00 O_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1
+
+LATTICE_VECTORS
+28 0 0
+0 28 0
+0 0 28
+
+ATOMIC_POSITIONS
+Cartesian
+
+H
+0.0
+2
+-7.356630073377 1.707819477768 5.851375127279 0 0 0
+-8.315809397290 -0.230736998458 4.235868438293 0 0 0
+O
+0.0
+1
+-8.820276468984 0.556117645521 5.787060818012 0 0 0
+
+NUMERICAL_ORBITAL
+H_gga_6au_60Ry_2s1p.orb
+O_gga_6au_60Ry_2s2p1d.orb
+
+NUMERICAL_DESCRIPTOR
+jle.orb
diff --git a/abacus-dpks-dpgen/init.json b/abacus-dpks-dpgen/init.json
new file mode 100644
index 0000000000000000000000000000000000000000..7542b9ca7a54154e07e5f380b511ee3c009f3e1a
--- /dev/null
+++ b/abacus-dpks-dpgen/init.json
@@ -0,0 +1,26 @@
+{
+ "init_fp_style": "ABACUS",
+ "stages": [1,2,3,4],
+ "cell_type": "fcc",
+ "super_cell": [1,1,1],
+ "elements": ["H","O"],
+ "atom_masses": [1.0079,15.9994],
+ "from_poscar": true,
+ "from_poscar_path": "./STRU",
+ "potcars": ["H_ONCV_PBE-1.0.upf","O_ONCV_PBE-1.0.upf"],
+ "orb_files": ["H_gga_6au_60Ry_2s1p.orb","O_gga_6au_60Ry_2s2p1d.orb"],
+ "relax_incar": "./INPUT.rlx",
+ "_relax_kpt": "./KPT",
+ "md_incar": "./INPUT.md",
+ "_md_kpt": "./KPT",
+ "dpks_model": "model.ptg",
+ "dpks_descriptor": "jle.orb",
+ "md_nstep": 10,
+ "scale": [0.98,1.00],
+ "skip_relax": false,
+ "pert_numb": 5,
+ "pert_box": 0.03,
+ "pert_atom": 0.005,
+ "coll_ndata": 5000,
+ "_comment": "that's all"
+}
diff --git a/abacus-dpks-dpgen/jle.orb b/abacus-dpks-dpgen/jle.orb
new file mode 100644
index 0000000000000000000000000000000000000000..6fecaa8b6846050e2ef2109adccd3748f1f1c3ed
--- /dev/null
+++ b/abacus-dpks-dpgen/jle.orb
@@ -0,0 +1,336 @@
+---------------------------------------------------------------------------
+Energy Cutoff(Ry) 20
+Radius Cutoff(a.u.) 2
+Lmax 2
+Number of Sorbitals--> 2
+Number of Porbitals--> 2
+Number of Dorbitals--> 2
+---------------------------------------------------------------------------
+SUMMARY END
+
+Mesh 205
+dr 0.01
+ Type L N
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diff --git a/abacus-dpks-dpgen/machine.json b/abacus-dpks-dpgen/machine.json
new file mode 100644
index 0000000000000000000000000000000000000000..ffb66bf9425f9c5c699e516bd928e1fcc51d440e
--- /dev/null
+++ b/abacus-dpks-dpgen/machine.json
@@ -0,0 +1,106 @@
+{
+ "api_version": "1.0",
+ "deepmd_version": "2.1.0",
+ "train" :[
+ {
+ "command": "dp",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "Your Email to sign in Bohrium",
+ "password": "The password to sign in Bohrium",
+ "program_id": program_id,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "00*/train.log",
+ "grouped":true,
+ "job_name": "train",
+ "disk_size": 100,
+ "scass_type":"c8_m32_1 * NVIDIA V100",
+ "platform": "ali",
+ "image_name":"LBG_DeePMD-kit_2.1.0_v1",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node":1,
+ "local_root":"./",
+ "cpu_per_node": 4,
+ "gpu_per_node": 1,
+ "queue_name": "GPU",
+ "group_size": 1
+ }
+ }],
+ "model_devi":
+ [{
+ "command": "lmp -i input.lammps -v restart 0",
+ "machine": {
+ "batch_type": "DpCloudServer",
+ "context_type": "DpCloudServerContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "Your Email to sign in Bohrium",
+ "password": "The password to sign in Bohrium",
+ "program_id": program_id,
+ "input_data":{
+ "api_version":2,
+ "job_type": "indicate",
+ "log_file": "*/model_devi.log",
+ "grouped":true,
+ "job_name": "model_devi",
+ "disk_size": 200,
+ "scass_type":"c8_m32_1 * NVIDIA V100",
+ "platform": "ali",
+ "image_name":"LBG_DeePMD-kit_2.1.0_v1",
+ "on_demand":0
+ }
+ }
+ },
+ "resources": {
+ "number_node": 1,
+ "local_root":"./",
+ "cpu_per_node": 4,
+ "gpu_per_node": 1,
+ "queue_name": "GPU",
+ "group_size": 100
+ }
+ }],
+ "fp":
+ [{
+ "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus",
+ "machine": {
+ "batch_type": "Lebesgue",
+ "context_type": "LebesgueContext",
+ "local_root" : "./",
+ "remote_profile":{
+ "email": "Your Email to sign in Bohrium",
+ "password": "The password to sign in Bohrium",
+ "program_id": program_id,
+ "keep_backup":true,
+ "input_data":{
+ "job_type": "indicate",
+ "log_file": "task*/fp.log",
+ "grouped":true,
+ "job_name": "abacus",
+ "disk_size": 200,
+ "checkpoint_files": "sync_files",
+ "checkpoint_time":30,
+ "scass_type":"c16_m32_cpu",
+ "platform": "ali",
+ "image_name":"abacus-workshop",
+ "on_demand":0}
+ }
+ },
+ "resources": {
+ "group_size": 1,
+ "local_root":"./",
+ "source_list": ["/opt/intel/oneapi/setvars.sh"]
+ }
+ }
+ ]
+}
+
diff --git a/abacus-dpks-dpgen/model.ptg b/abacus-dpks-dpgen/model.ptg
new file mode 100644
index 0000000000000000000000000000000000000000..e249ac474f81e03ffd5d88622d28375262fcb541
Binary files /dev/null and b/abacus-dpks-dpgen/model.ptg differ
diff --git a/abacus-dpks-dpgen/run.sh b/abacus-dpks-dpgen/run.sh
new file mode 100644
index 0000000000000000000000000000000000000000..eb06822c43ec9b3f76846fdc4fac40e458b36bbf
--- /dev/null
+++ b/abacus-dpks-dpgen/run.sh
@@ -0,0 +1,4 @@
+#!/bin/bash
+
+dpgen init_bulk init.json machine.json
+dpgen run run_param.json machine.json
diff --git a/abacus-dpks-dpgen/run_param.json b/abacus-dpks-dpgen/run_param.json
new file mode 100644
index 0000000000000000000000000000000000000000..0ba0277c5731140adf1dbaa1747b923ccebc2aef
--- /dev/null
+++ b/abacus-dpks-dpgen/run_param.json
@@ -0,0 +1,119 @@
+{
+ "type_map": [
+ "H","O"
+ ],
+ "mass_map": [
+ 1.0079,15.9994
+ ],
+ "init_data_prefix": "./",
+ "init_data_sys": [
+ "STRU.01x01x01/02.md/sys-0002-0001/deepmd/"
+ ],
+ "sys_format":"abacus/stru",
+ "sys_configs_prefix": "./",
+ "sys_configs": [
+ [
+ "STRU.01x01x01/01.scale_pert/sys-0002-0001/scale*/00000*/STRU"
+ ]
+ ],
+ "_comment": " that's all ",
+ "numb_models": 4,
+ "default_training_param": {
+ "model": {
+ "type_map": [
+ "H","O"
+ ],
+ "descriptor": {
+ "type": "se_a",
+ "sel": [
+ 16,
+ 4
+ ],
+ "rcut_smth": 0.5,
+ "rcut": 5.0,
+ "neuron": [
+ 120,
+ 120,
+ 120
+ ],
+ "resnet_dt": true,
+ "axis_neuron": 12,
+ "seed": 1
+ },
+ "fitting_net": {
+ "neuron": [
+ 25,
+ 50,
+ 100
+ ],
+ "resnet_dt": false,
+ "seed": 1
+ }
+ },
+ "learning_rate": {
+ "type": "exp",
+ "start_lr": 0.001,
+ "decay_steps": 100
+ },
+ "loss": {
+ "start_pref_e": 0.02,
+ "limit_pref_e": 2,
+ "start_pref_f": 1000,
+ "limit_pref_f": 1,
+ "start_pref_v": 0.0,
+ "limit_pref_v": 0.0
+ },
+ "training": {
+ "stop_batch": 20000,
+ "disp_file": "lcurve.out",
+ "disp_freq": 1000,
+ "numb_test": 4,
+ "save_freq": 1000,
+ "save_ckpt": "model.ckpt",
+ "disp_training": true,
+ "time_training": true,
+ "profiling": false,
+ "profiling_file": "timeline.json",
+ "_comment": "that's all"
+ }
+ },
+ "model_devi_dt": 0.002,
+ "model_devi_skip": 0,
+ "model_devi_f_trust_lo": 0.05,
+ "model_devi_f_trust_hi": 0.15,
+ "model_devi_clean_traj": true,
+ "model_devi_jobs": [
+ { "sys_idx": [0], "temps": [100], "press": [1.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "00"},
+ { "sys_idx": [0], "temps": [100, 300], "press": [1.0, 100.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "01"}
+
+ ],
+ "fp_style": "abacus",
+ "shuffle_poscar": false,
+ "fp_accurate_threshold": 0.999,
+ "fp_accurate_soft_threshold": 0.997,
+ "fp_task_max": 20,
+ "fp_task_min": 5,
+ "fp_pp_path": "./",
+ "fp_pp_files": ["H_ONCV_PBE-1.0.upf","O_ONCV_PBE-1.0.upf"],
+ "fp_orb_files": ["H_gga_6au_60Ry_2s1p.orb","O_gga_6au_60Ry_2s2p1d.orb"],
+ "fp_dpks_descriptor": "jle.orb",
+ "user_fp_params":{
+ "calculation" : "scf",
+ "ntype" : 2,
+ "nbands" : 8,
+ "ecutwfc" : 50.000000,
+ "scf_thr" : 1.000000e-07,
+ "scf_nmax" : 50,
+ "basis_type" : "lcao",
+ "dft_functional" : "lda",
+ "gamma_only" : 1,
+ "mixing_type" : "pulay",
+ "mixing_beta" : 0.400000,
+ "smearing_method" : "gaussian",
+ "smearing_sigma" : 0.020000,
+ "deepks_scf" : 1,
+ "deepks_bandgap" : 0,
+ "deepks_model" : "model.ptg",
+ "cal_force" : 1
+ }
+}