Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 groups
vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 3 types and 20 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.603724584590E+03 0.60372E+03 -0.54195E+04 6656 0.668E+02
DAV: 2 -0.988036115474E+02 -0.70253E+03 -0.69205E+03 9472 0.185E+02
DAV: 3 -0.139261438214E+03 -0.40458E+02 -0.40392E+02 12992 0.403E+01
DAV: 4 -0.139631817776E+03 -0.37038E+00 -0.37034E+00 9088 0.360E+00
DAV: 5 -0.139638302811E+03 -0.64850E-02 -0.64849E-02 11264 0.367E-01 0.311E+01
DAV: 6 -0.127714996724E+03 0.11923E+02 -0.32760E+01 8128 0.113E+01 0.160E+01
DAV: 7 -0.127748926629E+03 -0.33930E-01 -0.26603E+00 11264 0.327E+00 0.875E+00
DAV: 8 -0.127816381130E+03 -0.67455E-01 -0.83718E-01 8000 0.190E+00 0.153E+00
DAV: 9 -0.127763387962E+03 0.52993E-01 -0.29924E-01 9600 0.109E+00 0.487E-01
DAV: 10 -0.127763768497E+03 -0.38053E-03 -0.18717E-02 9088 0.316E-01 0.222E-01
DAV: 11 -0.127765766853E+03 -0.19984E-02 -0.29460E-03 9728 0.144E-01 0.134E-01
DAV: 12 -0.127765688911E+03 0.77942E-04 -0.68645E-04 10048 0.585E-02 0.375E-02
DAV: 13 -0.127765736673E+03 -0.47761E-04 -0.71850E-05 9728 0.186E-02 0.270E-02
DAV: 14 -0.127765737733E+03 -0.10600E-05 -0.28099E-05 9984 0.120E-02 0.459E-03
DAV: 15 -0.127765738860E+03 -0.11271E-05 -0.30306E-06 10240 0.372E-03 0.447E-03
DAV: 16 -0.127765738744E+03 0.11627E-06 -0.13449E-06 8256 0.260E-03
1 F= -.12776574E+03 E0= -.12776574E+03 d E =-.330836E-23
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127765738789E+03 -0.45426E-07 -0.12434E-07 9792 0.813E-04
DAV: 2 -0.127765738789E+03 -0.27649E-09 -0.19076E-09 7360 0.109E-04
DAV: 3 -0.127765738789E+03 0.49113E-10 -0.19686E-10 7808 0.291E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.653006210111E+03 -0.65301E+03 0.37891E+03 16200 0.130E+02
RMM: 2 -0.597853162993E+03 0.55153E+02 -0.18757E+02 13696 0.287E+01
RMM: 3 -0.605506737114E+03 -0.76536E+01 -0.40855E+01 17177 0.968E+00
RMM: 4 -0.606893154655E+03 -0.13864E+01 -0.10282E+01 17985 0.408E+00
RMM: 5 -0.607197519027E+03 -0.30436E+00 -0.17508E+00 18023 0.166E+00
RMM: 6 -0.607260940164E+03 -0.63421E-01 -0.35254E-01 18087 0.703E-01
RMM: 7 -0.607271856998E+03 -0.10917E-01 -0.10409E-01 18102 0.308E-01
RMM: 8 -0.607280349424E+03 -0.84924E-02 -0.41186E-02 18237 0.144E-01
RMM: 9 -0.607274299189E+03 0.60502E-02 0.36156E-02 18361 0.727E-02
RMM: 10 -0.607275359259E+03 -0.10601E-02 0.25451E-02 18510 0.386E-02
RMM: 11 -0.607275663474E+03 -0.30421E-03 0.25636E-02 18763 0.225E-02
RMM: 12 -0.607275966450E+03 -0.30298E-03 0.21972E-02 18721 0.143E-02
RMM: 13 -0.607276072672E+03 -0.10622E-03 0.22375E-02 18784 0.105E-02
RMM: 14 -0.607276174839E+03 -0.10217E-03 0.19380E-02 18677 0.861E-03
RMM: 15 -0.607276297505E+03 -0.12267E-03 0.19974E-02 18630 0.766E-03
RMM: 16 -0.607276372652E+03 -0.75148E-04 0.17373E-02 18387 0.717E-03
RMM: 17 -0.607276299625E+03 0.73027E-04 0.20034E-02 18211 0.692E-03
RMM: 18 -0.607276235550E+03 0.64074E-04 0.19744E-02 17979 0.679E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.640396481940E+03 -0.64040E+03 0.38915E+03 16116 0.129E+02
RMM: 2 -0.597784229204E+03 0.42612E+02 -0.18226E+02 13607 0.281E+01
RMM: 3 -0.605622537328E+03 -0.78383E+01 -0.40854E+01 16902 0.951E+00
RMM: 4 -0.607013268451E+03 -0.13907E+01 -0.10298E+01 17845 0.396E+00
RMM: 5 -0.607294143943E+03 -0.28088E+00 -0.16379E+00 17987 0.155E+00
RMM: 6 -0.607338987968E+03 -0.44844E-01 -0.28829E-01 18117 0.636E-01
RMM: 7 -0.607345467120E+03 -0.64792E-02 -0.38057E-02 18103 0.275E-01
RMM: 8 -0.607347399925E+03 -0.19328E-02 0.81177E-03 18271 0.128E-01
RMM: 9 -0.607348011743E+03 -0.61182E-03 -0.14673E-02 18372 0.637E-02
RMM: 10 -0.607348196235E+03 -0.18449E-03 0.88205E-03 18503 0.334E-02
RMM: 11 -0.607348218238E+03 -0.22003E-04 -0.64869E-03 18802 0.192E-02
RMM: 12 -0.607348214828E+03 0.34100E-05 0.56329E-04 18742 0.119E-02
RMM: 13 -0.607348228179E+03 -0.13351E-04 -0.35421E-03 18801 0.853E-03
RMM: 14 -0.607348228699E+03 -0.52021E-06 -0.22009E-03 18607 0.679E-03
RMM: 15 -0.607348239772E+03 -0.11073E-04 -0.46867E-03 18535 0.593E-03
RMM: 16 -0.607348229003E+03 0.10769E-04 -0.33129E-03 18250 0.548E-03
RMM: 17 -0.607348241377E+03 -0.12375E-04 -0.35334E-03 18053 0.526E-03
RMM: 18 -0.607348229639E+03 0.11739E-04 -0.30804E-03 17883 0.514E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.650943300234E+03 -0.65094E+03 0.38147E+03 16296 0.132E+02
RMM: 2 -0.597385485924E+03 0.53558E+02 -0.18955E+02 13753 0.284E+01
RMM: 3 -0.605143994687E+03 -0.77585E+01 -0.43200E+01 17115 0.956E+00
RMM: 4 -0.606284986122E+03 -0.11410E+01 -0.10737E+01 18042 0.401E+00
RMM: 5 -0.606584880215E+03 -0.29989E+00 -0.22109E+00 18061 0.163E+00
RMM: 6 -0.606612993604E+03 -0.28113E-01 -0.42796E-01 18146 0.691E-01
RMM: 7 -0.606605113947E+03 0.78797E-02 0.12911E-01 18130 0.301E-01
RMM: 8 -0.606617801468E+03 -0.12688E-01 0.23590E-02 18280 0.140E-01
RMM: 9 -0.606618752172E+03 -0.95070E-03 0.10198E-02 18401 0.706E-02
RMM: 10 -0.606618783392E+03 -0.31220E-04 0.13507E-02 18513 0.372E-02
RMM: 11 -0.606618030892E+03 0.75250E-03 -0.13863E-03 18701 0.212E-02
RMM: 12 -0.606617757824E+03 0.27307E-03 -0.23941E-03 18671 0.133E-02
RMM: 13 -0.606617687490E+03 0.70334E-04 -0.41333E-03 18769 0.953E-03
RMM: 14 -0.606617808158E+03 -0.12067E-03 -0.54221E-03 18666 0.766E-03
RMM: 15 -0.606617872590E+03 -0.64432E-04 -0.82843E-03 18599 0.677E-03
RMM: 16 -0.606617891861E+03 -0.19270E-04 -0.67339E-03 18326 0.631E-03
RMM: 17 -0.606617770888E+03 0.12097E-03 -0.70585E-03 18096 0.608E-03
RMM: 18 -0.606617476098E+03 0.29479E-03 -0.27263E-03 17850 0.597E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118197614469E+02 -0.11820E+02 -0.67834E+01 16194 0.514E+00
RMM: 2 -0.133926964733E+02 -0.15729E+01 -0.78371E-01 15337 0.129E+00
RMM: 3 -0.134482763616E+02 -0.55580E-01 -0.20909E-01 18126 0.469E-01
RMM: 4 -0.134556065125E+02 -0.73302E-02 -0.32113E-02 18511 0.177E-01
RMM: 5 -0.134567104509E+02 -0.11039E-02 -0.56557E-03 18607 0.712E-02
RMM: 6 -0.134568757223E+02 -0.16527E-03 -0.79844E-04 18525 0.312E-02
RMM: 7 -0.134569056172E+02 -0.29895E-04 -0.65468E-04 18389 0.147E-02
RMM: 8 -0.134569117216E+02 -0.61044E-05 -0.20334E-05 18124 0.727E-03
RMM: 9 -0.134569134335E+02 -0.17119E-05 -0.16996E-04 17925 0.375E-03
RMM: 10 -0.134569138572E+02 -0.42374E-06 0.37103E-06 17559 0.198E-03
change of polarisation eV/A/(eV/A) component 1 : 26.914 0.012 -0.038
dielectric tensor component 1 : 10.588 0.004 -0.014
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118307813758E+02 -0.11831E+02 -0.68099E+01 16127 0.510E+00
RMM: 2 -0.131461065813E+02 -0.13153E+01 -0.87736E-01 15330 0.127E+00
RMM: 3 -0.131926278905E+02 -0.46521E-01 -0.17288E-01 17858 0.438E-01
RMM: 4 -0.131993226288E+02 -0.66947E-02 -0.26974E-02 18319 0.164E-01
RMM: 5 -0.132002441445E+02 -0.92152E-03 -0.50946E-03 18499 0.673E-02
RMM: 6 -0.132004059296E+02 -0.16179E-03 -0.91551E-04 18468 0.302E-02
RMM: 7 -0.132004381030E+02 -0.32173E-04 -0.82786E-04 18322 0.142E-02
RMM: 8 -0.132004457731E+02 -0.76700E-05 0.27867E-05 17962 0.706E-03
RMM: 9 -0.132004478928E+02 -0.21198E-05 -0.23610E-04 17663 0.366E-03
RMM: 10 -0.132004485282E+02 -0.63539E-06 0.18103E-05 17247 0.196E-03
RMM: 11 -0.132004487171E+02 -0.18883E-06 -0.71954E-05 16475 0.113E-03
RMM: 12 -0.132004487748E+02 -0.57776E-07 0.11673E-05 15055 0.717E-04
RMM: 13 -0.132004487925E+02 -0.17659E-07 -0.23873E-05 13821 0.520E-04
RMM: 14 -0.132004488023E+02 -0.98421E-08 0.65211E-06 12977 0.426E-04
change of polarisation eV/A/(eV/A) component 2 : 0.012 26.401 0.021
dielectric tensor component 2 : 0.004 10.405 0.008
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114141536881E+02 -0.11414E+02 -0.64394E+01 16177 0.515E+00
RMM: 2 -0.129719285337E+02 -0.15578E+01 -0.78051E-01 15454 0.130E+00
RMM: 3 -0.130247670129E+02 -0.52838E-01 -0.18873E-01 18093 0.466E-01
RMM: 4 -0.130314013706E+02 -0.66344E-02 -0.29175E-02 18493 0.178E-01
RMM: 5 -0.130324257097E+02 -0.10243E-02 -0.52668E-03 18595 0.720E-02
RMM: 6 -0.130325837588E+02 -0.15805E-03 -0.11641E-03 18560 0.321E-02
RMM: 7 -0.130326132014E+02 -0.29443E-04 -0.64021E-04 18436 0.151E-02
RMM: 8 -0.130326200619E+02 -0.68605E-05 -0.26746E-05 18084 0.753E-03
RMM: 9 -0.130326218866E+02 -0.18246E-05 -0.17431E-04 17842 0.387E-03
RMM: 10 -0.130326223997E+02 -0.51309E-06 -0.66357E-07 17570 0.206E-03
change of polarisation eV/A/(eV/A) component 3 : -0.038 0.021 26.065
dielectric tensor component 3 : -0.014 0.008 10.286
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118197614469E+02 -0.11820E+02 -0.67834E+01 16194 0.514E+00
RMM: 2 -0.133926964733E+02 -0.15729E+01 -0.78371E-01 15337 0.129E+00 0.602E+00
RMM: 3 -0.125317938577E+02 0.86090E+00 -0.17128E+00 14960 0.184E+00 0.302E+00
RMM: 4 -0.121885135050E+02 0.34328E+00 -0.87920E-01 15270 0.145E+00 0.104E+00
RMM: 5 -0.120888036745E+02 0.99710E-01 -0.52424E-02 15157 0.450E-01 0.247E-01
RMM: 6 -0.120661723969E+02 0.22631E-01 -0.15740E-02 16987 0.184E-01 0.135E-01
RMM: 7 -0.120536348525E+02 0.12538E-01 -0.37598E-03 16814 0.891E-02 0.567E-02
RMM: 8 -0.120488673449E+02 0.47675E-02 -0.12473E-03 17537 0.420E-02 0.209E-02
RMM: 9 -0.120478724674E+02 0.99488E-03 -0.41156E-04 17993 0.193E-02 0.613E-03
RMM: 10 -0.120474738332E+02 0.39863E-03 -0.33290E-04 18200 0.961E-03 0.319E-03
RMM: 11 -0.120474291279E+02 0.44705E-04 -0.22281E-04 18404 0.514E-03 0.187E-03
RMM: 12 -0.120474812057E+02 -0.52078E-04 -0.13334E-04 18447 0.299E-03 0.465E-04
RMM: 13 -0.120474942526E+02 -0.13047E-04 -0.14901E-04 18257 0.195E-03 0.312E-04
RMM: 14 -0.120474926599E+02 0.15927E-05 -0.11188E-04 17418 0.144E-03 0.978E-05
RMM: 15 -0.120474955693E+02 -0.29093E-05 -0.12251E-04 16161 0.121E-03 0.823E-05
RMM: 16 -0.120474961469E+02 -0.57758E-06 -0.11694E-04 15124 0.111E-03 0.210E-05
RMM: 17 -0.120474978321E+02 -0.16853E-05 -0.13089E-04 14498 0.107E-03 0.282E-05
RMM: 18 -0.120474966198E+02 0.12123E-05 -0.11862E-04 14035 0.105E-03 0.130E-05
RMM: 19 -0.120474989670E+02 -0.23472E-05 -0.14361E-04 13704 0.104E-03 0.189E-05
RMM: 20 -0.120474963120E+02 0.26550E-05 -0.11711E-04 13384 0.104E-03 0.981E-06
change of polarisation eV/A/(eV/A) component 1 : 25.136 0.004 -0.038
dielectric tensor component 1 : 9.955 0.002 -0.014
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118307813758E+02 -0.11831E+02 -0.68099E+01 16127 0.510E+00
RMM: 2 -0.131461065813E+02 -0.13153E+01 -0.87736E-01 15330 0.127E+00 0.603E+00
RMM: 3 -0.122464084181E+02 0.89970E+00 -0.17152E+00 15049 0.184E+00 0.302E+00
RMM: 4 -0.119090352465E+02 0.33737E+00 -0.84211E-01 15125 0.142E+00 0.105E+00
RMM: 5 -0.118101574187E+02 0.98878E-01 -0.50880E-02 15137 0.451E-01 0.282E-01
RMM: 6 -0.117867531593E+02 0.23404E-01 -0.14482E-02 16854 0.183E-01 0.143E-01
RMM: 7 -0.117700081355E+02 0.16745E-01 -0.36225E-03 16514 0.919E-02 0.624E-02
RMM: 8 -0.117676500690E+02 0.23581E-02 -0.78325E-04 17655 0.417E-02 0.169E-02
RMM: 9 -0.117663390742E+02 0.13110E-02 -0.27340E-04 17673 0.198E-02 0.517E-03
RMM: 10 -0.117661477779E+02 0.19130E-03 0.17004E-04 18285 0.947E-03 0.476E-03
RMM: 11 -0.117661222400E+02 0.25538E-04 0.13049E-04 18398 0.481E-03 0.192E-03
RMM: 12 -0.117661445881E+02 -0.22348E-04 0.30759E-04 17915 0.282E-03 0.668E-04
RMM: 13 -0.117661785243E+02 -0.33936E-04 0.33614E-04 18290 0.172E-03 0.468E-04
RMM: 14 -0.117661742291E+02 0.42952E-05 0.35438E-04 17877 0.117E-03 0.144E-04
RMM: 15 -0.117661736946E+02 0.53441E-06 0.35337E-04 16356 0.910E-04 0.110E-04
RMM: 16 -0.117661745832E+02 -0.88856E-06 0.36350E-04 14917 0.796E-04 0.539E-05
RMM: 17 -0.117661737365E+02 0.84674E-06 0.35517E-04 14109 0.749E-04 0.522E-05
RMM: 18 -0.117661744327E+02 -0.69624E-06 0.34276E-04 13611 0.729E-04 0.234E-05
RMM: 19 -0.117661736743E+02 0.75842E-06 0.35284E-04 13302 0.720E-04 0.322E-05
RMM: 20 -0.117661734620E+02 0.21226E-06 0.35020E-04 13038 0.716E-04 0.168E-05
RMM: 21 -0.117661732886E+02 0.17345E-06 0.35758E-04 12821 0.714E-04 0.227E-05
RMM: 22 -0.117661732690E+02 0.19552E-07 0.35322E-04 12643 0.712E-04 0.198E-05
RMM: 23 -0.117661732432E+02 0.25820E-07 0.35906E-04 12414 0.711E-04 0.213E-05
change of polarisation eV/A/(eV/A) component 2 : 0.004 24.568 0.011
dielectric tensor component 2 : 0.002 9.752 0.004
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114141536881E+02 -0.11414E+02 -0.64394E+01 16177 0.515E+00
RMM: 2 -0.129719285337E+02 -0.15578E+01 -0.78051E-01 15454 0.130E+00 0.605E+00
RMM: 3 -0.119903010968E+02 0.98163E+00 -0.18280E+00 14993 0.189E+00 0.300E+00
RMM: 4 -0.116639038005E+02 0.32640E+00 -0.81031E-01 15470 0.138E+00 0.112E+00
RMM: 5 -0.115674855981E+02 0.96418E-01 -0.47838E-02 15433 0.437E-01 0.400E-01
RMM: 6 -0.115282754441E+02 0.39210E-01 -0.14062E-02 16602 0.193E-01 0.170E-01
RMM: 7 -0.115133136006E+02 0.14962E-01 -0.40849E-03 16745 0.939E-02 0.687E-02
RMM: 8 -0.115081083566E+02 0.52052E-02 -0.15204E-03 17594 0.433E-02 0.155E-02
RMM: 9 -0.115064331488E+02 0.16752E-02 -0.56344E-04 17874 0.206E-02 0.580E-03
RMM: 10 -0.115063375043E+02 0.95645E-04 -0.44265E-03 18366 0.988E-03 0.419E-03
RMM: 11 -0.115063627580E+02 -0.25254E-04 -0.38206E-03 18430 0.520E-03 0.191E-03
RMM: 12 -0.115063751147E+02 -0.12357E-04 -0.37689E-03 18102 0.314E-03 0.607E-04
RMM: 13 -0.115064006640E+02 -0.25549E-04 -0.37168E-03 18396 0.199E-03 0.369E-04
RMM: 14 -0.115063954151E+02 0.52488E-05 -0.36656E-03 17840 0.144E-03 0.126E-04
RMM: 15 -0.115063979432E+02 -0.25281E-05 -0.37123E-03 16458 0.118E-03 0.925E-05
RMM: 16 -0.115063975701E+02 0.37309E-06 -0.36959E-03 15141 0.107E-03 0.389E-05
RMM: 17 -0.115063988878E+02 -0.13177E-05 -0.37121E-03 14416 0.103E-03 0.494E-05
RMM: 18 -0.115063983353E+02 0.55246E-06 -0.36878E-03 14029 0.101E-03 0.124E-05
RMM: 19 -0.115063977640E+02 0.57132E-06 -0.36884E-03 13781 0.101E-03 0.335E-05
RMM: 20 -0.115063991777E+02 -0.14137E-05 -0.37116E-03 13471 0.100E-03 0.734E-06
change of polarisation eV/A/(eV/A) component 3 : -0.039 0.011 24.035
dielectric tensor component 3 : -0.014 0.004 9.563
Born effective charges drift removed