From 23e553dc6a367cbd4d9a517322172080b62808d7 Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Fri, 21 Oct 2022 15:19:44 +0800 Subject: [PATCH 1/9] add hands-on examples of ABACUS --- ABACUS/01a_Si_diamond_pw_scf/INPUT | 9 - ABACUS/01a_Si_diamond_pw_scf/README | 24 - ABACUS/01a_Si_diamond_pw_scf/STRU | 21 - ABACUS/01a_Si_diamond_pw_scf/Si.pz-vbc.UPF | 895 ---------- ABACUS/MgO_LCAO/SCF/INPUT | 9 + .../SCF}/KPT | 0 ABACUS/MgO_LCAO/SCF/STRU | 33 + ABACUS/MgO_LCAO/band_structure/INPUT_nscf | 14 + ABACUS/MgO_LCAO/band_structure/INPUT_scf | 12 + ABACUS/MgO_LCAO/band_structure/KPT_nscf | 9 + ABACUS/MgO_LCAO/band_structure/KPT_scf | 4 + ABACUS/MgO_LCAO/band_structure/STRU | 23 + ABACUS/MgO_LCAO/band_structure/config.json | 9 + ABACUS/MgO_LCAO/optimization/INPUT | 16 + ABACUS/MgO_LCAO/optimization/KPT | 4 + ABACUS/MgO_LCAO/optimization/STRU | 33 + ABACUS/MgO_PW/SCF/INPUT | 9 + ABACUS/MgO_PW/SCF/KPT | 4 + ABACUS/MgO_PW/SCF/STRU | 29 + ABACUS/MgO_PW/band_structure/INPUT | 14 + ABACUS/MgO_PW/band_structure/INPUT_nscf | 14 + ABACUS/MgO_PW/band_structure/INPUT_scf | 12 + ABACUS/MgO_PW/band_structure/KPT | 9 + ABACUS/MgO_PW/band_structure/KPT_nscf | 9 + ABACUS/MgO_PW/band_structure/KPT_scf | 4 + ABACUS/MgO_PW/band_structure/STRU | 18 + ABACUS/MgO_PW/band_structure/config.json | 9 + ABACUS/MgO_PW/optimization/INPUT | 13 + ABACUS/MgO_PW/optimization/KPT | 4 + ABACUS/MgO_PW/optimization/STRU | 29 + ABACUS/PP_ORB/Mg_ONCV_PBE-1.0.upf | 1226 ++++++++++++++ ABACUS/PP_ORB/Mg_gga_8au_100Ry_4s2p1d.orb | 1434 +++++++++++++++++ ABACUS/PP_ORB/O_ONCV_PBE-1.0.upf | 1225 ++++++++++++++ ABACUS/PP_ORB/O_gga_8au_100Ry_2s2p1d.orb | 1028 ++++++++++++ ABACUS/PP_ORB/Si_ONCV_PBE-1.0.upf | 1226 ++++++++++++++ ABACUS/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb | 1028 ++++++++++++ ABACUS/README | 17 + ABACUS/Si_LCAO/SCF/INPUT | 11 + ABACUS/Si_LCAO/SCF/KPT | 4 + ABACUS/Si_LCAO/SCF/STRU | 28 + ABACUS/Si_LCAO/band_structure/INPUT | 13 + ABACUS/Si_LCAO/band_structure/INPUT_nscf | 13 + ABACUS/Si_LCAO/band_structure/INPUT_scf | 13 + ABACUS/Si_LCAO/band_structure/KPT | 9 + ABACUS/Si_LCAO/band_structure/KPT_nscf | 9 + ABACUS/Si_LCAO/band_structure/KPT_scf | 4 + ABACUS/Si_LCAO/band_structure/STRU | 17 + ABACUS/Si_LCAO/band_structure/config.json | 6 + ABACUS/Si_LCAO/optimization/INPUT | 13 + ABACUS/Si_LCAO/optimization/KPT | 4 + ABACUS/Si_LCAO/optimization/STRU | 28 + ABACUS/tool/convert.py | 3 + ABACUS/tool/run.sh | 3 + 53 files changed, 7705 insertions(+), 949 deletions(-) delete mode 100644 ABACUS/01a_Si_diamond_pw_scf/INPUT delete mode 100644 ABACUS/01a_Si_diamond_pw_scf/README delete mode 100644 ABACUS/01a_Si_diamond_pw_scf/STRU delete mode 100644 ABACUS/01a_Si_diamond_pw_scf/Si.pz-vbc.UPF create mode 100644 ABACUS/MgO_LCAO/SCF/INPUT rename ABACUS/{01a_Si_diamond_pw_scf => MgO_LCAO/SCF}/KPT (100%) create mode 100644 ABACUS/MgO_LCAO/SCF/STRU create mode 100644 ABACUS/MgO_LCAO/band_structure/INPUT_nscf create mode 100644 ABACUS/MgO_LCAO/band_structure/INPUT_scf create mode 100644 ABACUS/MgO_LCAO/band_structure/KPT_nscf create mode 100644 ABACUS/MgO_LCAO/band_structure/KPT_scf create mode 100644 ABACUS/MgO_LCAO/band_structure/STRU create mode 100644 ABACUS/MgO_LCAO/band_structure/config.json create mode 100644 ABACUS/MgO_LCAO/optimization/INPUT create mode 100644 ABACUS/MgO_LCAO/optimization/KPT create mode 100644 ABACUS/MgO_LCAO/optimization/STRU create mode 100644 ABACUS/MgO_PW/SCF/INPUT create mode 100644 ABACUS/MgO_PW/SCF/KPT create mode 100644 ABACUS/MgO_PW/SCF/STRU create mode 100644 ABACUS/MgO_PW/band_structure/INPUT create mode 100644 ABACUS/MgO_PW/band_structure/INPUT_nscf create mode 100644 ABACUS/MgO_PW/band_structure/INPUT_scf create mode 100644 ABACUS/MgO_PW/band_structure/KPT create mode 100644 ABACUS/MgO_PW/band_structure/KPT_nscf create mode 100644 ABACUS/MgO_PW/band_structure/KPT_scf create mode 100644 ABACUS/MgO_PW/band_structure/STRU create mode 100644 ABACUS/MgO_PW/band_structure/config.json create mode 100644 ABACUS/MgO_PW/optimization/INPUT create mode 100644 ABACUS/MgO_PW/optimization/KPT create mode 100644 ABACUS/MgO_PW/optimization/STRU create mode 100644 ABACUS/PP_ORB/Mg_ONCV_PBE-1.0.upf create mode 100644 ABACUS/PP_ORB/Mg_gga_8au_100Ry_4s2p1d.orb create mode 100644 ABACUS/PP_ORB/O_ONCV_PBE-1.0.upf create mode 100644 ABACUS/PP_ORB/O_gga_8au_100Ry_2s2p1d.orb create mode 100644 ABACUS/PP_ORB/Si_ONCV_PBE-1.0.upf create mode 100644 ABACUS/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb create mode 100644 ABACUS/README create mode 100644 ABACUS/Si_LCAO/SCF/INPUT create mode 100644 ABACUS/Si_LCAO/SCF/KPT create mode 100644 ABACUS/Si_LCAO/SCF/STRU create mode 100644 ABACUS/Si_LCAO/band_structure/INPUT create mode 100644 ABACUS/Si_LCAO/band_structure/INPUT_nscf create mode 100644 ABACUS/Si_LCAO/band_structure/INPUT_scf create mode 100644 ABACUS/Si_LCAO/band_structure/KPT create mode 100644 ABACUS/Si_LCAO/band_structure/KPT_nscf create mode 100644 ABACUS/Si_LCAO/band_structure/KPT_scf create mode 100644 ABACUS/Si_LCAO/band_structure/STRU create mode 100644 ABACUS/Si_LCAO/band_structure/config.json create mode 100644 ABACUS/Si_LCAO/optimization/INPUT create mode 100644 ABACUS/Si_LCAO/optimization/KPT create mode 100644 ABACUS/Si_LCAO/optimization/STRU create mode 100644 ABACUS/tool/convert.py create mode 100755 ABACUS/tool/run.sh diff --git a/ABACUS/01a_Si_diamond_pw_scf/INPUT b/ABACUS/01a_Si_diamond_pw_scf/INPUT deleted file mode 100644 index 19900a9..0000000 --- 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 83ac2fb..0000000 --- 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 47b72d9..0000000 --- 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 1811474..0000000 --- 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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8.83551410599E-05 9.28851030689E-05 - 9.76473105897E-05 1.02653671026E-04 1.07916697487E-04 1.13449553178E-04 - 1.19266065646E-04 1.25380782268E-04 1.31808984491E-04 1.38566748071E-04 - 1.45670965236E-04 1.53139395400E-04 1.60990712696E-04 1.69244534472E-04 - 1.77921516397E-04 1.87043334947E-04 1.96632792011E-04 2.06713862398E-04 - 2.17311741322E-04 2.28452939473E-04 2.40165282898E-04 2.52478071492E-04 - 2.65422047135E-04 2.79029599735E-04 2.93334735334E-04 3.08373202808E-04 - 3.24182588825E-04 3.40802396922E-04 3.58274189997E-04 3.76641605885E-04 - 3.95950579101E-04 4.16249324632E-04 4.37588607191E-04 4.60021740787E-04 - 4.83604778592E-04 5.08396655165E-04 5.34459312767E-04 5.61857875187E-04 - 5.90660789793E-04 6.20940032936E-04 6.52771235979E-04 6.86233938109E-04 - 7.21411712173E-04 7.58392449000E-04 7.97268498857E-04 8.38136971372E-04 - 8.81099940141E-04 9.26264694752E-04 9.73744024341E-04 1.02365648509E-03 - 1.07612669919E-03 1.13128566948E-03 1.18927109372E-03 1.25022774206E-03 - 1.31430773901E-03 1.38167101946E-03 1.45248570501E-03 1.52692851156E-03 - 1.60518517226E-03 1.68745092333E-03 1.77393081483E-03 1.86484089289E-03 - 1.96040758940E-03 2.06086929903E-03 2.16647652831E-03 2.27749236079E-03 - 2.39419371386E-03 2.51687132593E-03 2.64583069361E-03 2.78139316572E-03 - 2.92389656018E-03 3.07369546204E-03 3.23116294605E-03 3.39669087042E-03 - 3.57069111912E-03 3.75359668297E-03 3.94586226219E-03 4.14796597504E-03 - 4.36041042874E-03 4.58372315260E-03 4.81845908654E-03 5.06520116313E-03 - 5.32456183492E-03 5.59718475396E-03 5.88374612794E-03 6.18495638554E-03 - 6.50156215047E-03 6.83434757291E-03 7.18413691777E-03 7.55179555852E-03 - 7.93823301715E-03 8.34440456563E-03 8.77131376240E-03 9.22001449752E-03 - 9.69161412752E-03 1.01872754823E-02 1.07082196410E-02 1.12557294750E-02 - 1.18311517390E-02 1.24359010310E-02 1.30714622961E-02 1.37393951907E-02 - 1.44413366679E-02 1.51790057308E-02 1.59542057672E-02 1.67688337799E-02 - 1.76248737627E-02 1.85244135440E-02 1.94696421302E-02 2.04628567613E-02 - 2.15064698732E-02 2.26030064997E-02 2.37551220708E-02 2.49655964337E-02 - 2.62373498167E-02 2.75734397327E-02 2.89770750562E-02 3.04516173193E-02 - 3.20005912617E-02 3.36276920124E-02 3.53367888914E-02 3.71319352415E-02 - 3.90173795351E-02 4.09975698784E-02 4.30771597421E-02 4.52610258528E-02 - 4.75542668325E-02 4.99622201853E-02 5.24904693535E-02 5.51448470856E-02 - 5.79314600670E-02 6.08566800218E-02 6.39271715604E-02 6.71498910607E-02 - 7.05321002466E-02 7.40813771782E-02 7.78056261195E-02 8.17130908329E-02 - 8.58123572038E-02 9.01123714536E-02 9.46224442956E-02 9.93522656855E-02 - 1.04311908307E-01 1.09511836636E-01 1.14962921303E-01 1.20676432378E-01 - 1.26664062095E-01 1.32937915217E-01 1.39510517487E-01 1.46394818740E-01 - 1.53604188847E-01 1.61152422850E-01 1.69053713852E-01 1.77322687259E-01 - 1.85974327668E-01 1.95024042984E-01 2.04487540599E-01 2.14380951606E-01 - 2.24720616685E-01 2.35523222541E-01 2.46805659219E-01 2.58585001499E-01 - 2.70878463642E-01 2.83703297711E-01 2.97076766853E-01 3.11016030646E-01 - 3.25538059091E-01 3.40659486768E-01 3.56396578980E-01 3.72764963223E-01 - 3.89779613145E-01 4.07454553844E-01 4.25802744259E-01 4.44835850030E-01 - 4.64563991982E-01 4.84995483034E-01 5.06136579151E-01 5.27991106862E-01 - 5.50560198858E-01 5.73841891562E-01 5.97830708857E-01 6.22517244622E-01 - 6.47887743105E-01 6.73923536679E-01 7.00600590082E-01 7.27888895783E-01 - 7.55751942348E-01 7.84146083523E-01 8.13019904628E-01 8.42313581396E-01 - 8.71958252165E-01 9.01875333327E-01 9.31975865487E-01 9.62159905026E-01 - 9.92315923669E-01 1.02232025225E+00 1.05203662645E+00 1.08131564660E+00 - 1.10999492296E+00 1.13789834810E+00 1.16483671120E+00 1.19060765520E+00 - 1.21499601331E+00 1.23777533195E+00 1.25870793699E+00 1.27754751271E+00 - 1.29404003869E+00 1.30792681123E+00 1.31894689524E+00 1.32684066785E+00 - 1.33135325746E+00 1.33223938356E+00 1.32926787274E+00 1.32222691102E+00 - 1.31093011532E+00 1.29522225322E+00 1.27498548862E+00 1.25014598364E+00 - 1.22067976449E+00 1.18661877941E+00 1.14805612306E+00 1.10515058417E+00 - 1.05812978718E+00 1.00729227609E+00 9.53007666632E-01 8.95714963864E-01 - 8.35918574324E-01 7.74182117173E-01 7.11119815352E-01 6.47385441535E-01 - 5.83659229570E-01 5.20632657218E-01 4.58991859834E-01 3.99400107725E-01 - 3.42479886306E-01 2.88795544123E-01 2.38837195864E-01 1.93006684515E-01 - 1.51606425963E-01 1.14831739656E-01 8.27672263457E-02 5.53874313492E-02 - 3.25619009130E-02 1.40643868234E-02 -4.14221888247E-04 -1.12499692866E-02 - -1.88677774040E-02 -2.37222921714E-02 -2.62787118393E-02 -2.69946494903E-02 - -2.63039853428E-02 -2.46034832072E-02 -2.22427201751E-02 -1.95176110128E-02 - -1.66675366623E-02 -1.38758334570E-02 -1.12731713991E-02 -8.94319737367E-03 - -6.92972529198E-03 -5.24473017754E-03 -3.87645707070E-03 -2.79705553395E-03 - -1.96929384872E-03 -1.35206995086E-03 -9.04596234136E-04 -5.89278369033E-04 - -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 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6.54809198021E-03 7.06822148026E-03 7.63552183827E-03 8.25473161734E-03 - 8.93110025755E-03 9.67044322575E-03 1.04792075613E-02 1.13645406197E-02 - 1.23343702837E-02 1.33974913756E-02 1.45636625941E-02 1.58437136848E-02 - 1.72496651358E-02 1.87948595555E-02 2.04941060873E-02 2.23638418504E-02 - 2.44223076821E-02 2.66897405077E-02 2.91885862155E-02 3.19437294696E-02 - 3.49827387282E-02 3.83361457460E-02 4.20377375816E-02 4.61248449322E-02 - 5.06386982499E-02 5.56247550974E-02 6.11330790353E-02 6.72186703971E-02 - 7.39418818448E-02 8.13687509615E-02 8.95713737220E-02 9.86282030421E-02 - 1.08624331067E-01 1.19651729937E-01 1.31809307043E-01 1.45203001714E-01 - 1.59945550727E-01 1.76156216002E-01 1.93960226610E-01 2.13487936246E-01 - 2.34873680852E-01 2.58254294379E-01 2.83767207995E-01 3.11548049634E-01 - 3.41727863753E-01 3.74429749556E-01 4.09764968888E-01 4.47828708912E-01 - 4.88695201116E-01 5.32412672527E-01 5.78997858742E-01 6.28430555358E-01 - 6.80648141533E-01 7.35540541496E-01 7.92945602988E-01 8.52645438304E-01 - 9.14363820542E-01 9.77765035375E-01 1.04245426873E+00 1.10798002508E+00 - 1.17383830195E+00 1.23947888917E+00 1.30431355390E+00 1.36772611076E+00 - 1.42908366320E+00 1.48774933844E+00 1.54309534707E+00 1.59451636640E+00 - 1.64144245552E+00 1.68335114630E+00 1.71977826915E+00 1.75032679233E+00 - 1.77467415974E+00 1.79257705225E+00 1.80387426661E+00 1.80848754596E+00 - 1.80642021411E+00 1.79775417080E+00 1.78264577959E+00 1.76131997244E+00 - 1.73406396575E+00 1.70122005100E+00 1.66317799553E+00 1.62036741973E+00 - 1.57324963909E+00 1.52231014955E+00 1.46805085985E+00 1.41098270247E+00 - 1.35161866032E+00 1.29046713466E+00 1.22802578658E+00 1.16477601723E+00 - 1.10117793565E+00 1.03766609613E+00 9.74645759111E-01 9.12489990616E-01 - 8.51537378857E-01 7.92090476975E-01 7.34414900323E-01 6.78739066643E-01 - 6.25254460192E-01 5.74116445534E-01 5.25445680079E-01 4.79329659784E-01 - 4.35824807773E-01 3.94958772738E-01 3.56732867490E-01 3.21124666515E-01 - 2.88090675842E-01 2.57569078237E-01 2.29482303797E-01 2.03739657116E-01 - 1.80239802677E-01 1.58873071747E-01 1.39523653428E-01 1.22071592303E-01 - 1.06394603600E-01 9.23697173770E-02 7.98746725580E-02 6.87892118302E-02 - 5.89961124946E-02 5.03821054095E-02 4.28385543161E-02 3.62620833301E-02 - 3.05549888781E-02 2.56255301852E-02 2.13881558631E-02 1.77635685525E-02 - 1.46787324971E-02 1.20667960690E-02 9.86694576891E-03 8.02420104906E-03 - 6.48916696713E-03 5.21774402254E-03 4.17081401293E-03 3.31390153063E-03 - 2.61682464386E-03 2.05333769487E-03 1.60077556029E-03 1.23970206519E-03 - 9.53569979124E-04 7.28394495230E-04 5.52444963598E-04 4.15956322780E-04 - 3.10863603533E-04 2.30558422176E-04 1.69670062796E-04 1.23869751783E-04 - 8.96978572944E-05 6.44131854576E-05 4.58628067488E-05 3.23709005455E-05 - 2.26448842907E-05 1.56970165064E-05 1.07796229023E-05 7.33220062225E-06 - 4.93868027793E-06 3.29329859308E-06 2.17364082405E-06 1.41960734920E-06 - 9.17173538900E-07 5.86010515577E-07 3.70152315431E-07 2.31057002880E-07 - 1.42546767838E-07 8.68931575221E-08 5.23201825350E-08 3.11079036664E-08 - 1.82578195566E-08 1.05744841057E-08 6.04162010427E-09 3.40392308423E-09 - 1.89052556977E-09 1.03467123901E-09 5.57796416152E-10 2.96097686370E-10 - 1.54706469600E-10 7.95279943828E-11 4.02058440895E-11 1.99816335008E-11 - 9.75788816220E-12 4.68025536271E-12 2.20380626804E-12 1.01827414674E-12 - 4.61463594204E-13 2.05014946925E-13 8.92502785130E-14 3.80570669856E-14 - 1.58913316061E-14 6.49946773805E-15 2.60740042836E-15 1.03084533573E-15 - 4.07120145099E-16 1.56973730355E-16 5.90528865361E-17 2.16617187479E-17 - 7.74289322406E-18 2.69517051949E-18 9.12953280198E-19 3.00738870230E-19 - 9.62722373209E-20 2.99272711938E-20 9.02742082866E-21 2.64033320961E-21 - 7.48189797580E-22 2.05245510447E-22 5.44611281833E-23 1.39663735504E-23 - 3.45850628223E-24 8.26258107363E-25 1.90269739282E-25 4.21934575465E-26 - 9.00173688475E-27 1.84581078498E-27 3.63404947693E-28 - diff --git a/ABACUS/MgO_LCAO/SCF/INPUT b/ABACUS/MgO_LCAO/SCF/INPUT new file mode 100644 index 0000000..13056e2 --- /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 0000000..0dfcd2c --- /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 0000000..9bc2ccb --- /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 0000000..0a82fb1 --- /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 0000000..e51bb7e --- /dev/null +++ b/ABACUS/MgO_LCAO/band_structure/KPT_nscf @@ -0,0 +1,9 @@ +K_POINTS +6 +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 +0.500 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 0000000..4f2bf8f --- /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 0000000..6e27290 --- /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 +8.087220532316822 + +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 0000000..b9ba2c7 --- /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 0000000..1397df4 --- /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 0000000..253d74d --- /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 0000000..0dfcd2c --- /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 0000000..f9c5d07 --- /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 0000000..253d74d --- /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 0000000..f3a8cce --- /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 b/ABACUS/MgO_PW/band_structure/INPUT new file mode 100644 index 0000000..df213d3 --- /dev/null +++ b/ABACUS/MgO_PW/band_structure/INPUT @@ -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_nscf b/ABACUS/MgO_PW/band_structure/INPUT_nscf new file mode 100644 index 0000000..df213d3 --- /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 0000000..86b6e00 --- /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 b/ABACUS/MgO_PW/band_structure/KPT new file mode 100644 index 0000000..e51bb7e --- /dev/null +++ b/ABACUS/MgO_PW/band_structure/KPT @@ -0,0 +1,9 @@ +K_POINTS +6 +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 +0.500 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_nscf b/ABACUS/MgO_PW/band_structure/KPT_nscf new file mode 100644 index 0000000..e51bb7e --- /dev/null +++ b/ABACUS/MgO_PW/band_structure/KPT_nscf @@ -0,0 +1,9 @@ +K_POINTS +6 +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 +0.500 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 0000000..4f2bf8f --- /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 0000000..4023718 --- /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 0000000..b9ba2c7 --- /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 0000000..54d6472 --- /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 0000000..253d74d --- /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 0000000..6bd8a1a --- /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 0000000..0a670d4 --- /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 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(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 + 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-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 0000000..ad493e5 --- /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 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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 b/ABACUS/README new file mode 100644 index 0000000..47221c8 --- /dev/null +++ b/ABACUS/README @@ -0,0 +1,17 @@ +/*******************************************************************************/ +/ +/ These are the examples of the ABACUS program. +/ +/*******************************************************************************/ + +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. + diff --git a/ABACUS/Si_LCAO/SCF/INPUT b/ABACUS/Si_LCAO/SCF/INPUT new file mode 100644 index 0000000..83f916d --- /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 0000000..253d74d --- /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 0000000..5a2e701 --- /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 b/ABACUS/Si_LCAO/band_structure/INPUT new file mode 100644 index 0000000..e73ab79 --- /dev/null +++ b/ABACUS/Si_LCAO/band_structure/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 nscf +init_chg file +out_band 1 +latname fcc +symmetry 0 diff --git a/ABACUS/Si_LCAO/band_structure/INPUT_nscf b/ABACUS/Si_LCAO/band_structure/INPUT_nscf new file mode 100644 index 0000000..e73ab79 --- /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 0000000..28047fc --- /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 b/ABACUS/Si_LCAO/band_structure/KPT new file mode 100644 index 0000000..e51bb7e --- /dev/null +++ b/ABACUS/Si_LCAO/band_structure/KPT @@ -0,0 +1,9 @@ +K_POINTS +6 +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 +0.500 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_nscf b/ABACUS/Si_LCAO/band_structure/KPT_nscf new file mode 100644 index 0000000..e51bb7e --- /dev/null +++ b/ABACUS/Si_LCAO/band_structure/KPT_nscf @@ -0,0 +1,9 @@ +K_POINTS +6 +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 +0.500 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 0000000..4f2bf8f --- /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 0000000..60e2180 --- /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 0000000..3f948f4 --- /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 0000000..ea2ce81 --- /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 0000000..253d74d --- /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 0000000..5a2e701 --- /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/tool/convert.py b/ABACUS/tool/convert.py new file mode 100644 index 0000000..990c14c --- /dev/null +++ b/ABACUS/tool/convert.py @@ -0,0 +1,3 @@ +import dpdata +ls = dpdata.System('STRU',fmt='abacus/stru') +ls.to('poscar','POSCAR') diff --git a/ABACUS/tool/run.sh b/ABACUS/tool/run.sh new file mode 100755 index 0000000..48af324 --- /dev/null +++ b/ABACUS/tool/run.sh @@ -0,0 +1,3 @@ +#!/bin/bash + +OMP_NUM_THREADS=1 mpirun -np 2 abacus -- Gitee From 12a11e153b309eb8caf095179306a3b93440501c Mon Sep 17 00:00:00 2001 From: root Date: Mon, 24 Oct 2022 11:26:46 +0800 Subject: [PATCH 2/9] add the example of ABACUS-DeepKS + DP-GEN --- abacus-dpks-dpgen/H_ONCV_PBE-1.0.upf | 897 ++++++++++++++ abacus-dpks-dpgen/H_gga_6au_60Ry_2s1p.orb | 471 +++++++ abacus-dpks-dpgen/INPUT.md | 30 + abacus-dpks-dpgen/INPUT.rlx | 25 + abacus-dpks-dpgen/KPT | 4 + abacus-dpks-dpgen/O_ONCV_PBE-1.0.upf | 1224 +++++++++++++++++++ abacus-dpks-dpgen/O_gga_6au_60Ry_2s2p1d.orb | 778 ++++++++++++ abacus-dpks-dpgen/README | 20 + abacus-dpks-dpgen/STRU | 31 + abacus-dpks-dpgen/init.json | 27 + abacus-dpks-dpgen/jle.orb | 336 +++++ abacus-dpks-dpgen/machine.json | 106 ++ abacus-dpks-dpgen/model.ptg | Bin 0 -> 193689 bytes abacus-dpks-dpgen/run.sh | 4 + abacus-dpks-dpgen/run_param.json | 117 ++ 15 files changed, 4070 insertions(+) create mode 100644 abacus-dpks-dpgen/H_ONCV_PBE-1.0.upf create mode 100644 abacus-dpks-dpgen/H_gga_6au_60Ry_2s1p.orb create mode 100644 abacus-dpks-dpgen/INPUT.md create mode 100644 abacus-dpks-dpgen/INPUT.rlx create mode 100644 abacus-dpks-dpgen/KPT create mode 100644 abacus-dpks-dpgen/O_ONCV_PBE-1.0.upf create mode 100644 abacus-dpks-dpgen/O_gga_6au_60Ry_2s2p1d.orb create mode 100644 abacus-dpks-dpgen/README create mode 100644 abacus-dpks-dpgen/STRU create mode 100644 abacus-dpks-dpgen/init.json create mode 100644 abacus-dpks-dpgen/jle.orb create mode 100644 abacus-dpks-dpgen/machine.json create mode 100644 abacus-dpks-dpgen/model.ptg create mode 100644 abacus-dpks-dpgen/run.sh create mode 100644 abacus-dpks-dpgen/run_param.json diff --git a/abacus-dpks-dpgen/H_ONCV_PBE-1.0.upf b/abacus-dpks-dpgen/H_ONCV_PBE-1.0.upf new file mode 100644 index 0000000..f8b1ebb --- /dev/null +++ b/abacus-dpks-dpgen/H_ONCV_PBE-1.0.upf @@ -0,0 +1,897 @@ + + + + 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 + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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 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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 0000000..d151cc2 --- /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 0000000..c289c01 --- /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-dpks-dpgen/O_ONCV_PBE-1.0.upf b/abacus-dpks-dpgen/O_ONCV_PBE-1.0.upf new file mode 100644 index 0000000..7e7db6d --- /dev/null +++ b/abacus-dpks-dpgen/O_ONCV_PBE-1.0.upf @@ -0,0 +1,1224 @@ + + + + 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 + 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 + 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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 0000000..f649f35 --- /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 0000000..ca7f2a0 --- /dev/null +++ b/abacus-dpks-dpgen/init.json @@ -0,0 +1,27 @@ +{ + "init_fp_style": "ABACUS", + "stages": [1,2,3,4], + "cell_type": "fcc", + "latt": 4.04, + "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": [1.00], + "skip_relax": false, + "pert_numb": 2, + "pert_box": 0, + "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 0000000..6fecaa8 --- /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 + 0 0 0 +1.000000000000e+00 9.999588771557e-01 9.998355147105e-01 9.996299309272e-01 +9.993421562398e-01 9.989722332485e-01 9.985202167122e-01 9.979861735385e-01 +9.973701827725e-01 9.966723355824e-01 9.958927352436e-01 9.950314971204e-01 +9.940887486459e-01 9.930646292992e-01 9.919592905814e-01 9.907728959881e-01 +9.895056209813e-01 9.881576529582e-01 9.867291912182e-01 9.852204469278e-01 +9.836316430835e-01 9.819630144724e-01 9.802148076310e-01 9.783872808018e-01 +9.764807038877e-01 9.744953584044e-01 9.724315374315e-01 9.702895455599e-01 +9.680696988392e-01 9.657723247216e-01 9.633977620041e-01 9.609463607696e-01 +9.584184823246e-01 9.558144991363e-01 9.531347947667e-01 9.503797638053e-01 +9.475498118000e-01 9.446453551854e-01 9.416668212101e-01 9.386146478614e-01 +9.354892837887e-01 9.322911882241e-01 9.290208309025e-01 9.256786919789e-01 +9.222652619442e-01 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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 GIT binary patch literal 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+#!/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 0000000..42866cb --- /dev/null +++ b/abacus-dpks-dpgen/run_param.json @@ -0,0 +1,117 @@ +{ + "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_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 + } +} -- Gitee From 49e2d668ea1b8bcc171cf3a7b5ea1feba23a537a Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Wed, 26 Oct 2022 09:52:12 +0800 Subject: [PATCH 3/9] add running commands for abacus examples --- ABACUS/Hands_On_Commands_ABC.md | 72 +++++++++++++++++++++++++++++++++ ABACUS/{README => README.md} | 16 +++++--- ABACUS/tool/convert.py | 3 -- ABACUS/tool/run.sh | 3 -- 4 files changed, 82 insertions(+), 12 deletions(-) create mode 100644 ABACUS/Hands_On_Commands_ABC.md rename ABACUS/{README => README.md} (43%) delete mode 100644 ABACUS/tool/convert.py delete mode 100755 ABACUS/tool/run.sh diff --git a/ABACUS/Hands_On_Commands_ABC.md b/ABACUS/Hands_On_Commands_ABC.md new file mode 100644 index 0000000..4c958fa --- /dev/null +++ b/ABACUS/Hands_On_Commands_ABC.md @@ -0,0 +1,72 @@ +# 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 +>> 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/README b/ABACUS/README.md similarity index 43% rename from ABACUS/README rename to ABACUS/README.md index 47221c8..d0b10fb 100644 --- a/ABACUS/README +++ b/ABACUS/README.md @@ -1,13 +1,9 @@ -/*******************************************************************************/ -/ -/ These are the examples of the ABACUS program. -/ -/*******************************************************************************/ +# Hands-On examples of ABACUS. This directory includes simple hands-on examples of ABACUS. Four examples are included: -1. MgO_LCAO: +1. MgO_LCAO 2. MgO_PW 3. Si_LCAO 4. Si_PW @@ -15,3 +11,11 @@ Four examples are included: 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/tool/convert.py b/ABACUS/tool/convert.py deleted file mode 100644 index 990c14c..0000000 --- a/ABACUS/tool/convert.py +++ /dev/null @@ -1,3 +0,0 @@ -import dpdata -ls = dpdata.System('STRU',fmt='abacus/stru') -ls.to('poscar','POSCAR') diff --git a/ABACUS/tool/run.sh b/ABACUS/tool/run.sh deleted file mode 100755 index 48af324..0000000 --- a/ABACUS/tool/run.sh +++ /dev/null @@ -1,3 +0,0 @@ -#!/bin/bash - -OMP_NUM_THREADS=1 mpirun -np 2 abacus -- Gitee From 22b1c31f1c4a44aa12e7cf5397147656dc41360d Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Wed, 26 Oct 2022 09:58:26 +0800 Subject: [PATCH 4/9] update input files --- ABACUS/MgO_LCAO/band_structure/KPT_nscf | 1 + ABACUS/MgO_PW/band_structure/INPUT | 14 -------------- ABACUS/MgO_PW/band_structure/KPT | 9 --------- ABACUS/MgO_PW/band_structure/KPT_nscf | 1 + ABACUS/Si_LCAO/band_structure/INPUT | 13 ------------- ABACUS/Si_LCAO/band_structure/KPT | 9 --------- ABACUS/Si_LCAO/band_structure/KPT_nscf | 1 + 7 files changed, 3 insertions(+), 45 deletions(-) delete mode 100644 ABACUS/MgO_PW/band_structure/INPUT delete mode 100644 ABACUS/MgO_PW/band_structure/KPT delete mode 100644 ABACUS/Si_LCAO/band_structure/INPUT delete mode 100644 ABACUS/Si_LCAO/band_structure/KPT diff --git a/ABACUS/MgO_LCAO/band_structure/KPT_nscf b/ABACUS/MgO_LCAO/band_structure/KPT_nscf index e51bb7e..790c1fd 100644 --- a/ABACUS/MgO_LCAO/band_structure/KPT_nscf +++ b/ABACUS/MgO_LCAO/band_structure/KPT_nscf @@ -4,6 +4,7 @@ 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/INPUT b/ABACUS/MgO_PW/band_structure/INPUT deleted file mode 100644 index df213d3..0000000 --- a/ABACUS/MgO_PW/band_structure/INPUT +++ /dev/null @@ -1,14 +0,0 @@ -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/KPT b/ABACUS/MgO_PW/band_structure/KPT deleted file mode 100644 index e51bb7e..0000000 --- a/ABACUS/MgO_PW/band_structure/KPT +++ /dev/null @@ -1,9 +0,0 @@ -K_POINTS -6 -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 -0.500 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_nscf b/ABACUS/MgO_PW/band_structure/KPT_nscf index e51bb7e..790c1fd 100644 --- a/ABACUS/MgO_PW/band_structure/KPT_nscf +++ b/ABACUS/MgO_PW/band_structure/KPT_nscf @@ -4,6 +4,7 @@ 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/INPUT b/ABACUS/Si_LCAO/band_structure/INPUT deleted file mode 100644 index e73ab79..0000000 --- a/ABACUS/Si_LCAO/band_structure/INPUT +++ /dev/null @@ -1,13 +0,0 @@ -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/KPT b/ABACUS/Si_LCAO/band_structure/KPT deleted file mode 100644 index e51bb7e..0000000 --- a/ABACUS/Si_LCAO/band_structure/KPT +++ /dev/null @@ -1,9 +0,0 @@ -K_POINTS -6 -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 -0.500 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_nscf b/ABACUS/Si_LCAO/band_structure/KPT_nscf index e51bb7e..790c1fd 100644 --- a/ABACUS/Si_LCAO/band_structure/KPT_nscf +++ b/ABACUS/Si_LCAO/band_structure/KPT_nscf @@ -4,6 +4,7 @@ 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 -- Gitee From c5015d0d37d6aa709193b9b83122302a18630c0e Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Wed, 26 Oct 2022 10:28:46 +0800 Subject: [PATCH 5/9] update stru file --- ABACUS/MgO_LCAO/band_structure/STRU | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ABACUS/MgO_LCAO/band_structure/STRU b/ABACUS/MgO_LCAO/band_structure/STRU index 6e27290..7583560 100644 --- a/ABACUS/MgO_LCAO/band_structure/STRU +++ b/ABACUS/MgO_LCAO/band_structure/STRU @@ -7,7 +7,7 @@ Mg_gga_8au_100Ry_4s2p1d.orb O_gga_8au_100Ry_2s2p1d.orb LATTICE_CONSTANT -8.087220532316822 +8.087214649032902 ATOMIC_POSITIONS Direct -- Gitee From 9a17a8856858fd361a2ab7c1c0b7adcd363618ea Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Wed, 26 Oct 2022 10:38:19 +0800 Subject: [PATCH 6/9] update command --- ABACUS/Hands_On_Commands_ABC.md | 1 + 1 file changed, 1 insertion(+) diff --git a/ABACUS/Hands_On_Commands_ABC.md b/ABACUS/Hands_On_Commands_ABC.md index 4c958fa..0dccd52 100644 --- a/ABACUS/Hands_On_Commands_ABC.md +++ b/ABACUS/Hands_On_Commands_ABC.md @@ -60,6 +60,7 @@ ### C.3 Install `abacus-plot` ``` >> cd ~/abacus-develop/tools/plot-tools +>> pip install lxml >> python3 setup.py install ``` -- Gitee From 5827b3eec387943d21286991c34a6747590d0348 Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Wed, 26 Oct 2022 10:58:48 +0800 Subject: [PATCH 7/9] update KPT_nscf files --- ABACUS/MgO_LCAO/band_structure/KPT_nscf | 2 +- ABACUS/MgO_PW/band_structure/KPT_nscf | 2 +- ABACUS/Si_LCAO/band_structure/KPT_nscf | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/ABACUS/MgO_LCAO/band_structure/KPT_nscf b/ABACUS/MgO_LCAO/band_structure/KPT_nscf index 790c1fd..4ed80e3 100644 --- a/ABACUS/MgO_LCAO/band_structure/KPT_nscf +++ b/ABACUS/MgO_LCAO/band_structure/KPT_nscf @@ -1,5 +1,5 @@ K_POINTS -6 +7 Line 0.375 0.375 0.750 20 # K 0.000 0.000 0.000 20 # G diff --git a/ABACUS/MgO_PW/band_structure/KPT_nscf b/ABACUS/MgO_PW/band_structure/KPT_nscf index 790c1fd..4ed80e3 100644 --- a/ABACUS/MgO_PW/band_structure/KPT_nscf +++ b/ABACUS/MgO_PW/band_structure/KPT_nscf @@ -1,5 +1,5 @@ K_POINTS -6 +7 Line 0.375 0.375 0.750 20 # K 0.000 0.000 0.000 20 # G diff --git a/ABACUS/Si_LCAO/band_structure/KPT_nscf b/ABACUS/Si_LCAO/band_structure/KPT_nscf index 790c1fd..4ed80e3 100644 --- a/ABACUS/Si_LCAO/band_structure/KPT_nscf +++ b/ABACUS/Si_LCAO/band_structure/KPT_nscf @@ -1,5 +1,5 @@ K_POINTS -6 +7 Line 0.375 0.375 0.750 20 # K 0.000 0.000 0.000 20 # G -- Gitee From c8232d50b38673125533d4de7336cd7a8bb75145 Mon Sep 17 00:00:00 2001 From: ouqi0711 Date: Wed, 26 Oct 2022 12:51:38 +0800 Subject: [PATCH 8/9] update deepks examples --- .../H2O-deepks-pw/H_ONCV_PBE-1.0.upf | 897 ------------ .../H2O-deepks-pw/H_gga_8au_60Ry_2s1p.orb | 621 --------- ABACUS-DeePKS/H2O-deepks-pw/INPUTs | 8 - .../H2O-deepks-pw/O_ONCV_PBE-1.0.upf | 1224 ----------------- .../H2O-deepks-pw/O_gga_7au_60Ry_2s2p1d.orb | 903 ------------ ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat | 48 - ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/INPUT | 17 +- ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/KPT | 0 ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/STRU | 0 .../descriptor.dat.bak | 0 .../{H2O-deepks-pw => pw_H2O}/logout.bak | 0 ABACUS-DeePKS/pw_H2O/run.sh | 7 + .../water_single_lda2pbe_abacus/README.md | 7 +- .../iter/machines.yaml | 4 +- ...ohrium.yaml => machines_dpdispatcher.yaml} | 18 +- .../iter/run_bohrium.sh | 2 - .../iter/run_dpdispatcher.sh | 2 + .../iter/scf_abacus.yaml | 8 +- .../iter/scf_abacus_bohrium.yaml | 38 - 19 files changed, 38 insertions(+), 3766 deletions(-) delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/H_gga_8au_60Ry_2s1p.orb delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/INPUTs delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/O_gga_7au_60Ry_2s2p1d.orb delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/INPUT (62%) rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/KPT (100%) rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/STRU (100%) rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/descriptor.dat.bak (100%) rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/logout.bak (100%) create mode 100755 ABACUS-DeePKS/pw_H2O/run.sh rename ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/{machines_bohrium.yaml => machines_dpdispatcher.yaml} (83%) delete mode 100755 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh create mode 100755 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_dpdispatcher.sh delete mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml diff --git a/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf b/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf deleted file mode 100644 index f8b1ebb..0000000 --- a/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf +++ /dev/null @@ -1,897 +0,0 @@ - - - - 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 - H 1.00 0 1 4 upf -# -# n l f energy (Ha) - 1 0 1.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax - 0 -# -# l, rc, ep, ncon, nbas, qcut - 0 1.13748 -0.23860 5 8 9.72141 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 - 4 5 0.49352 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl - 0 2 1.27464 -# -# 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 - 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2.137983160587e-02 2.132219151644e-02 2.126172498881e-02 2.119860605552e-02 - 2.113302720010e-02 2.106519840518e-02 2.099534607909e-02 2.092371186512e-02 - 2.085055133881e-02 2.077613259864e-02 2.070073475676e-02 2.062464633657e-02 - 2.054816358470e-02 2.047158870559e-02 2.039522802713e-02 2.031939010651e-02 - 2.024438378571e-02 2.017051620651e-02 2.009809079520e-02 2.002740522733e-02 - 1.995874938339e-02 1.989240330600e-02 1.982863516971e-02 1.976769927438e-02 - 1.970983407307e-02 1.965526024551e-02 1.960417882772e-02 1.955676940876e-02 - 1.951318840466e-02 1.947356741995e-02 1.943801170636e-02 1.940659872817e-02 - 1.937937684318e-02 1.935636410766e-02 1.933754721316e-02 1.932288056267e-02 - 1.931228549258e-02 1.930564964660e-02 1.930282650696e-02 1.930363508734e-02 - 1.930785979149e-02 1.931525044047e-02 1.932552247072e-02 1.933835730439e-02 - 1.935340289245e-02 1.937027443016e-02 1.938855524387e-02 1.940779784701e-02 - 1.942752516217e-02 1.944723190571e-02 1.946638612966e-02 1.948443091549e-02 - 1.950078621243e-02 1.951485081234e-02 1.952600445117e-02 1.953361002533e-02 - 1.953701590851e-02 1.953555835114e-02 1.952856393958e-02 1.951535208590e-02 - 1.949523750933e-02 1.946753265869e-02 1.943155000790e-02 1.938660413540e-02 - 1.933201347007e-02 1.926710155243e-02 1.919119761851e-02 1.910363626729e-02 - 1.900375592273e-02 1.889089575277e-02 1.876439066726e-02 1.862356399556e-02 - 1.846771745619e-02 1.829611809251e-02 1.810798198195e-02 1.790245475170e-02 - 1.767858927235e-02 1.743532136835e-02 1.717144498381e-02 1.688558896444e-02 - 1.657619842677e-02 1.624152452384e-02 1.587962718961e-02 1.548839602965e-02 - 1.506559477392e-02 1.460893445471e-02 1.411617955952e-02 1.358528970263e-02 - 1.301459678658e-02 1.240301420140e-02 1.175027046629e-02 1.105715512477e-02 - 1.032576006732e-02 9.559695308356e-03 8.764255204101e-03 7.946509802481e-03 - 7.115297042524e-03 6.281095287844e-03 5.455762355303e-03 4.652136625604e-03 - 3.883507462241e-03 3.162975109536e-03 2.502733260001e-03 1.913319137545e-03 - 1.402884747950e-03 9.765475531969e-04 6.358782201147e-04 3.785767743619e-04 - 1.983765869872e-04 8.519893699498e-05 2.556086363756e-05 3.217573100688e-06 - 0.000000000000e+00 \ 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 44ca6c0..0000000 --- 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_ONCV_PBE-1.0.upf b/ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf deleted file mode 100644 index 7e7db6d..0000000 --- a/ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf +++ /dev/null @@ -1,1224 +0,0 @@ - - - - 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 - 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 - 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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 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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 e167aa7..f6cbadf 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 0000000..03942af --- /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 2bf06ed..594d0b8 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 e415c3b..b036b65 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 1be8f40..53c7cc1 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 206dfcd..0000000 --- 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 0000000..0a6693b --- /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 ad654e8..e046ea7 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 aa26119..0000000 --- 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" -- Gitee From c803019c40caa5ca1809166ac194efc523e1c648 Mon Sep 17 00:00:00 2001 From: root Date: Wed, 26 Oct 2022 19:19:07 +0800 Subject: [PATCH 9/9] modify dpgen init.json and run_param.json --- abacus-dpks-dpgen/init.json | 11 +++++------ abacus-dpks-dpgen/run_param.json | 2 ++ 2 files changed, 7 insertions(+), 6 deletions(-) diff --git a/abacus-dpks-dpgen/init.json b/abacus-dpks-dpgen/init.json index ca7f2a0..7542b9c 100644 --- a/abacus-dpks-dpgen/init.json +++ b/abacus-dpks-dpgen/init.json @@ -2,7 +2,6 @@ "init_fp_style": "ABACUS", "stages": [1,2,3,4], "cell_type": "fcc", - "latt": 4.04, "super_cell": [1,1,1], "elements": ["H","O"], "atom_masses": [1.0079,15.9994], @@ -11,16 +10,16 @@ "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", + "_relax_kpt": "./KPT", "md_incar": "./INPUT.md", - "md_kpt": "./KPT", + "_md_kpt": "./KPT", "dpks_model": "model.ptg", "dpks_descriptor": "jle.orb", "md_nstep": 10, - "scale": [1.00], + "scale": [0.98,1.00], "skip_relax": false, - "pert_numb": 2, - "pert_box": 0, + "pert_numb": 5, + "pert_box": 0.03, "pert_atom": 0.005, "coll_ndata": 5000, "_comment": "that's all" diff --git a/abacus-dpks-dpgen/run_param.json b/abacus-dpks-dpgen/run_param.json index 42866cb..0ba0277 100644 --- a/abacus-dpks-dpgen/run_param.json +++ b/abacus-dpks-dpgen/run_param.json @@ -89,6 +89,8 @@ ], "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": "./", -- Gitee

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