From 8ce5bb6c65eb35d8b3c9ff3ab01934f8b881d85b Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Fri, 21 Oct 2022 15:08:06 +0800 Subject: [PATCH 1/2] 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..41d6b4e --- /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. + +For examples are included: +1. MgO_LCAO: +2. MgO_PW +3. Si_LCAO +4. Si_PW + +Each examples 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 6668f390ed13ffa48e88840981e010cd570c2986 Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Fri, 21 Oct 2022 15:12:50 +0800 Subject: [PATCH 2/2] fix typo --- ABACUS/README | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/ABACUS/README b/ABACUS/README index 41d6b4e..47221c8 100644 --- a/ABACUS/README +++ b/ABACUS/README @@ -6,12 +6,12 @@ This directory includes simple hands-on examples of ABACUS. -For examples are included: +Four examples are included: 1. MgO_LCAO: 2. MgO_PW 3. Si_LCAO 4. Si_PW -Each examples includes three types of basic DFT calculation: SCF, optimization and +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. -- Gitee