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 0.603680134167E+03 0.60368E+03 -0.54196E+04 6656 0.668E+02
DAV: 2 -0.988468737313E+02 -0.70253E+03 -0.69204E+03 9536 0.185E+02
DAV: 3 -0.139232663056E+03 -0.40386E+02 -0.40321E+02 12928 0.403E+01
DAV: 4 -0.139602723500E+03 -0.37006E+00 -0.37002E+00 9280 0.360E+00
DAV: 5 -0.139609164742E+03 -0.64412E-02 -0.64412E-02 11072 0.365E-01 0.312E+01
DAV: 6 -0.127716664398E+03 0.11893E+02 -0.32675E+01 8192 0.113E+01 0.160E+01
DAV: 7 -0.127750968248E+03 -0.34304E-01 -0.26577E+00 11328 0.327E+00 0.874E+00
DAV: 8 -0.127817804845E+03 -0.66837E-01 -0.83072E-01 7872 0.190E+00 0.153E+00
DAV: 9 -0.127765345923E+03 0.52459E-01 -0.29554E-01 9728 0.108E+00 0.482E-01
DAV: 10 -0.127765764312E+03 -0.41839E-03 -0.18329E-02 9024 0.313E-01 0.219E-01
DAV: 11 -0.127767751524E+03 -0.19872E-02 -0.29161E-03 9792 0.143E-01 0.133E-01
DAV: 12 -0.127767677522E+03 0.74002E-04 -0.66082E-04 9984 0.576E-02 0.371E-02
DAV: 13 -0.127767723786E+03 -0.46263E-04 -0.68069E-05 9728 0.181E-02 0.262E-02
DAV: 14 -0.127767725225E+03 -0.14394E-05 -0.25762E-05 9920 0.115E-02 0.447E-03
DAV: 15 -0.127767726306E+03 -0.10811E-05 -0.28742E-06 10304 0.363E-03 0.434E-03
DAV: 16 -0.127767726207E+03 0.99499E-07 -0.12796E-06 8256 0.254E-03
1 F= -.12776773E+03 E0= -.12776773E+03 d E =-.341718E-23
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127767726252E+03 -0.45486E-07 -0.12452E-07 9728 0.815E-04
DAV: 2 -0.127767726252E+03 -0.92768E-10 -0.19059E-09 7296 0.109E-04
DAV: 3 -0.127767726252E+03 -0.38199E-10 -0.19715E-10 7808 0.289E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.649788106007E+03 -0.64979E+03 0.38248E+03 16198 0.131E+02
RMM: 2 -0.597991444715E+03 0.51797E+02 -0.18769E+02 13730 0.284E+01
RMM: 3 -0.605748288614E+03 -0.77568E+01 -0.41886E+01 17179 0.962E+00
RMM: 4 -0.607095742937E+03 -0.13475E+01 -0.11023E+01 18029 0.406E+00
RMM: 5 -0.607383052360E+03 -0.28731E+00 -0.21839E+00 18035 0.166E+00
RMM: 6 -0.607417003941E+03 -0.33952E-01 -0.45960E-01 18131 0.706E-01
RMM: 7 -0.607423490725E+03 -0.64868E-02 -0.17361E-01 18138 0.310E-01
RMM: 8 -0.607427995975E+03 -0.45052E-02 -0.13842E-01 18277 0.145E-01
RMM: 9 -0.607427042495E+03 0.95348E-03 -0.18114E-02 18380 0.729E-02
RMM: 10 -0.607426506617E+03 0.53588E-03 -0.30573E-02 18526 0.385E-02
RMM: 11 -0.607426715851E+03 -0.20923E-03 -0.34823E-02 18639 0.223E-02
RMM: 12 -0.607426159018E+03 0.55683E-03 -0.25957E-02 18550 0.141E-02
RMM: 13 -0.607426065920E+03 0.93097E-04 -0.26726E-02 18570 0.103E-02
RMM: 14 -0.607426182611E+03 -0.11669E-03 -0.28743E-02 18420 0.838E-03
RMM: 15 -0.607426226989E+03 -0.44378E-04 -0.28953E-02 18299 0.744E-03
RMM: 16 -0.607426302764E+03 -0.75775E-04 -0.28886E-02 18002 0.696E-03
RMM: 17 -0.607426375701E+03 -0.72937E-04 -0.29109E-02 17785 0.671E-03
RMM: 18 -0.607426555982E+03 -0.18028E-03 -0.31209E-02 17567 0.658E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.641180407432E+03 -0.64118E+03 0.38803E+03 16103 0.129E+02
RMM: 2 -0.597746367374E+03 0.43434E+02 -0.18207E+02 13612 0.281E+01
RMM: 3 -0.605624094885E+03 -0.78777E+01 -0.40853E+01 16936 0.948E+00
RMM: 4 -0.606993805367E+03 -0.13697E+01 -0.10308E+01 17857 0.395E+00
RMM: 5 -0.607275071528E+03 -0.28127E+00 -0.17121E+00 18008 0.155E+00
RMM: 6 -0.607316497442E+03 -0.41426E-01 -0.30774E-01 18134 0.637E-01
RMM: 7 -0.607324148847E+03 -0.76514E-02 -0.10064E-01 18116 0.275E-01
RMM: 8 -0.607325334970E+03 -0.11861E-02 0.20617E-02 18290 0.128E-01
RMM: 9 -0.607325670808E+03 -0.33584E-03 -0.24539E-02 18354 0.638E-02
RMM: 10 -0.607325770618E+03 -0.99811E-04 0.51326E-03 18467 0.336E-02
RMM: 11 -0.607325874437E+03 -0.10382E-03 -0.32037E-03 18682 0.194E-02
RMM: 12 -0.607325753780E+03 0.12066E-03 -0.55341E-04 18618 0.122E-02
RMM: 13 -0.607325763014E+03 -0.92336E-05 0.15392E-04 18641 0.881E-03
RMM: 14 -0.607325753633E+03 0.93804E-05 0.42794E-04 18432 0.712E-03
RMM: 15 -0.607325772446E+03 -0.18813E-04 -0.90948E-04 18319 0.628E-03
RMM: 16 -0.607325761631E+03 0.10815E-04 -0.25633E-03 18051 0.584E-03
RMM: 17 -0.607325755020E+03 0.66113E-05 -0.65077E-04 17863 0.563E-03
RMM: 18 -0.607325753486E+03 0.15345E-05 -0.10797E-03 17636 0.552E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.651882194292E+03 -0.65188E+03 0.38016E+03 16268 0.132E+02
RMM: 2 -0.597730834918E+03 0.54151E+02 -0.18796E+02 13745 0.286E+01
RMM: 3 -0.605543934011E+03 -0.78131E+01 -0.41280E+01 17104 0.960E+00
RMM: 4 -0.606842913878E+03 -0.12990E+01 -0.10500E+01 18041 0.404E+00
RMM: 5 -0.607139409731E+03 -0.29650E+00 -0.19429E+00 18098 0.165E+00
RMM: 6 -0.607180228201E+03 -0.40818E-01 -0.41324E-01 18181 0.698E-01
RMM: 7 -0.607206086548E+03 -0.25858E-01 -0.15088E-01 18178 0.305E-01
RMM: 8 -0.607201292759E+03 0.47938E-02 -0.75466E-02 18263 0.142E-01
RMM: 9 -0.607198085126E+03 0.32076E-02 0.32314E-02 18416 0.713E-02
RMM: 10 -0.607199993459E+03 -0.19083E-02 -0.17998E-02 18513 0.372E-02
RMM: 11 -0.607199269904E+03 0.72355E-03 -0.69512E-03 18662 0.210E-02
RMM: 12 -0.607199410356E+03 -0.14045E-03 -0.35347E-03 18576 0.129E-02
RMM: 13 -0.607199237536E+03 0.17282E-03 -0.19464E-03 18624 0.910E-03
RMM: 14 -0.607199312938E+03 -0.75402E-04 -0.17436E-03 18481 0.718E-03
RMM: 15 -0.607199254786E+03 0.58152E-04 -0.30681E-03 18368 0.625E-03
RMM: 16 -0.607199274614E+03 -0.19828E-04 -0.28417E-04 18075 0.578E-03
RMM: 17 -0.607199233510E+03 0.41103E-04 -0.19593E-03 17849 0.554E-03
RMM: 18 -0.607199245550E+03 -0.12039E-04 -0.10739E-03 17577 0.542E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118513267384E+02 -0.11851E+02 -0.68036E+01 16223 0.515E+00
RMM: 2 -0.134406213815E+02 -0.15893E+01 -0.78244E-01 15363 0.129E+00
RMM: 3 -0.134956096966E+02 -0.54988E-01 -0.20769E-01 18103 0.470E-01
RMM: 4 -0.135027019191E+02 -0.70922E-02 -0.32035E-02 18482 0.178E-01
RMM: 5 -0.135038030084E+02 -0.11011E-02 -0.57381E-03 18596 0.716E-02
RMM: 6 -0.135039676444E+02 -0.16464E-03 -0.87324E-04 18534 0.313E-02
RMM: 7 -0.135039976473E+02 -0.30003E-04 -0.59598E-04 18372 0.147E-02
RMM: 8 -0.135040039209E+02 -0.62737E-05 -0.33096E-05 18099 0.730E-03
RMM: 9 -0.135040057590E+02 -0.18381E-05 -0.16385E-04 17918 0.376E-03
RMM: 10 -0.135040061970E+02 -0.43795E-06 0.74704E-06 17517 0.199E-03
change of polarisation eV/A/(eV/A) component 1 : 27.008 -0.012 0.030
dielectric tensor component 1 : 10.622 -0.004 0.011
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118216122165E+02 -0.11822E+02 -0.68020E+01 16119 0.510E+00
RMM: 2 -0.131469856467E+02 -0.13254E+01 -0.87967E-01 15310 0.127E+00
RMM: 3 -0.131936752270E+02 -0.46690E-01 -0.17275E-01 17883 0.439E-01
RMM: 4 -0.132004423384E+02 -0.67671E-02 -0.26980E-02 18338 0.165E-01
RMM: 5 -0.132013744756E+02 -0.93214E-03 -0.50097E-03 18507 0.672E-02
RMM: 6 -0.132015369924E+02 -0.16252E-03 -0.74034E-04 18463 0.301E-02
RMM: 7 -0.132015689471E+02 -0.31955E-04 -0.91385E-04 18338 0.142E-02
RMM: 8 -0.132015765538E+02 -0.76067E-05 -0.14854E-05 17984 0.704E-03
RMM: 9 -0.132015786375E+02 -0.20837E-05 -0.24795E-04 17710 0.365E-03
RMM: 10 -0.132015792602E+02 -0.62265E-06 0.21843E-05 17291 0.196E-03
RMM: 11 -0.132015794484E+02 -0.18820E-06 -0.83843E-05 16476 0.114E-03
RMM: 12 -0.132015795103E+02 -0.61876E-07 0.95582E-06 15205 0.729E-04
change of polarisation eV/A/(eV/A) component 2 : -0.012 26.403 -0.020
dielectric tensor component 2 : -0.004 10.406 -0.007
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114294172644E+02 -0.11429E+02 -0.64548E+01 16199 0.515E+00
RMM: 2 -0.129997218230E+02 -0.15703E+01 -0.77759E-01 15448 0.130E+00
RMM: 3 -0.130525683402E+02 -0.52847E-01 -0.18720E-01 18108 0.466E-01
RMM: 4 -0.130592138150E+02 -0.66455E-02 -0.28935E-02 18482 0.178E-01
RMM: 5 -0.130602359390E+02 -0.10221E-02 -0.51947E-03 18594 0.719E-02
RMM: 6 -0.130603939498E+02 -0.15801E-03 -0.74357E-04 18564 0.319E-02
RMM: 7 -0.130604225496E+02 -0.28600E-04 -0.65192E-04 18438 0.150E-02
RMM: 8 -0.130604293651E+02 -0.68155E-05 -0.21800E-05 18076 0.750E-03
RMM: 9 -0.130604311698E+02 -0.18047E-05 -0.17446E-04 17880 0.387E-03
RMM: 10 -0.130604316586E+02 -0.48880E-06 0.89651E-06 17622 0.207E-03
change of polarisation eV/A/(eV/A) component 3 : 0.030 -0.020 26.121
dielectric tensor component 3 : 0.011 -0.007 10.306
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118513267384E+02 -0.11851E+02 -0.68036E+01 16223 0.515E+00
RMM: 2 -0.134406213815E+02 -0.15893E+01 -0.78244E-01 15363 0.129E+00 0.603E+00
RMM: 3 -0.125715393373E+02 0.86908E+00 -0.17219E+00 14972 0.184E+00 0.302E+00
RMM: 4 -0.122281181175E+02 0.34342E+00 -0.87874E-01 15304 0.144E+00 0.104E+00
RMM: 5 -0.121292900341E+02 0.98828E-01 -0.52324E-02 15242 0.450E-01 0.261E-01
RMM: 6 -0.121046188331E+02 0.24671E-01 -0.15719E-02 16967 0.185E-01 0.137E-01
RMM: 7 -0.120914230528E+02 0.13196E-01 -0.38661E-03 16790 0.890E-02 0.571E-02
RMM: 8 -0.120867214454E+02 0.47016E-02 -0.10863E-03 17514 0.415E-02 0.187E-02
RMM: 9 -0.120857790465E+02 0.94240E-03 -0.37399E-04 17991 0.188E-02 0.620E-03
RMM: 10 -0.120854242560E+02 0.35479E-03 -0.38855E-05 18184 0.918E-03 0.340E-03
RMM: 11 -0.120853831912E+02 0.41065E-04 -0.88212E-05 18355 0.480E-03 0.192E-03
RMM: 12 -0.120854397162E+02 -0.56525E-04 0.72816E-05 18299 0.270E-03 0.430E-04
RMM: 13 -0.120854522700E+02 -0.12554E-04 0.64689E-05 18154 0.166E-03 0.329E-04
RMM: 14 -0.120854514904E+02 0.77963E-06 0.86671E-05 17178 0.115E-03 0.104E-04
RMM: 15 -0.120854548761E+02 -0.33857E-05 0.73031E-05 15924 0.925E-04 0.631E-05
RMM: 16 -0.120854551383E+02 -0.26221E-06 0.82120E-05 14766 0.822E-04 0.228E-05
RMM: 17 -0.120854562310E+02 -0.10927E-05 0.72600E-05 14144 0.780E-04 0.191E-05
RMM: 18 -0.120854549982E+02 0.12328E-05 0.86517E-05 13634 0.763E-04 0.947E-06
change of polarisation eV/A/(eV/A) component 1 : 25.216 -0.004 0.025
dielectric tensor component 1 : 9.983 -0.002 0.009
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118216122165E+02 -0.11822E+02 -0.68020E+01 16119 0.510E+00
RMM: 2 -0.131469856467E+02 -0.13254E+01 -0.87967E-01 15310 0.127E+00 0.603E+00
RMM: 3 -0.122483988006E+02 0.89859E+00 -0.17159E+00 15037 0.183E+00 0.302E+00
RMM: 4 -0.119114242169E+02 0.33697E+00 -0.84864E-01 15098 0.142E+00 0.105E+00
RMM: 5 -0.118128827169E+02 0.98541E-01 -0.50877E-02 15121 0.451E-01 0.281E-01
RMM: 6 -0.117894450388E+02 0.23438E-01 -0.14880E-02 16889 0.183E-01 0.142E-01
RMM: 7 -0.117727446364E+02 0.16700E-01 -0.36239E-03 16601 0.916E-02 0.624E-02
RMM: 8 -0.117704109735E+02 0.23337E-02 -0.13838E-03 17660 0.415E-02 0.169E-02
RMM: 9 -0.117690799189E+02 0.13311E-02 -0.39363E-04 17678 0.196E-02 0.511E-03
RMM: 10 -0.117688955490E+02 0.18437E-03 -0.19769E-04 18277 0.941E-03 0.466E-03
RMM: 11 -0.117688664200E+02 0.29129E-04 -0.12275E-04 18366 0.480E-03 0.186E-03
RMM: 12 -0.117688913466E+02 -0.24927E-04 0.85559E-07 17890 0.282E-03 0.648E-04
RMM: 13 -0.117689232085E+02 -0.31862E-04 -0.27522E-05 18252 0.172E-03 0.466E-04
RMM: 14 -0.117689193826E+02 0.38259E-05 0.19188E-06 17711 0.117E-03 0.146E-04
RMM: 15 -0.117689183168E+02 0.10657E-05 -0.54105E-06 16243 0.922E-04 0.110E-04
RMM: 16 -0.117689195646E+02 -0.12477E-05 -0.26652E-06 14836 0.813E-04 0.542E-05
RMM: 17 -0.117689180300E+02 0.15346E-05 0.12256E-05 14099 0.769E-04 0.547E-05
RMM: 18 -0.117689183503E+02 -0.32030E-06 0.20243E-06 13706 0.749E-04 0.272E-05
change of polarisation eV/A/(eV/A) component 2 : -0.004 24.571 -0.009
dielectric tensor component 2 : -0.002 9.753 -0.003
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114294172644E+02 -0.11429E+02 -0.64548E+01 16199 0.515E+00
RMM: 2 -0.129997218230E+02 -0.15703E+01 -0.77759E-01 15448 0.130E+00 0.604E+00
RMM: 3 -0.120343199661E+02 0.96540E+00 -0.18109E+00 15026 0.188E+00 0.300E+00
RMM: 4 -0.117057830720E+02 0.32854E+00 -0.82914E-01 15467 0.139E+00 0.111E+00
RMM: 5 -0.116105732951E+02 0.95210E-01 -0.49483E-02 15449 0.439E-01 0.391E-01
RMM: 6 -0.115718357692E+02 0.38738E-01 -0.13918E-02 16609 0.194E-01 0.167E-01
RMM: 7 -0.115573809497E+02 0.14455E-01 -0.35042E-03 16807 0.938E-02 0.684E-02
RMM: 8 -0.115519653627E+02 0.54156E-02 -0.87873E-04 17526 0.433E-02 0.162E-02
RMM: 9 -0.115503840997E+02 0.15813E-02 0.10674E-04 17848 0.205E-02 0.591E-03
RMM: 10 -0.115502473904E+02 0.13671E-03 -0.24607E-04 18322 0.974E-03 0.418E-03
RMM: 11 -0.115502609975E+02 -0.13607E-04 -0.14617E-04 18397 0.503E-03 0.203E-03
RMM: 12 -0.115502870973E+02 -0.26100E-04 -0.13465E-04 17911 0.298E-03 0.550E-04
RMM: 13 -0.115503118987E+02 -0.24801E-04 -0.88103E-05 18337 0.181E-03 0.357E-04
RMM: 14 -0.115503103214E+02 0.15772E-05 -0.82071E-05 17711 0.126E-03 0.136E-04
RMM: 15 -0.115503092235E+02 0.10979E-05 -0.11167E-04 16356 0.999E-04 0.753E-05
RMM: 16 -0.115503117445E+02 -0.25210E-05 -0.83452E-05 14932 0.889E-04 0.360E-05
RMM: 17 -0.115503120350E+02 -0.29052E-06 -0.10539E-04 14235 0.847E-04 0.310E-05
RMM: 18 -0.115503113601E+02 0.67493E-06 -0.67460E-05 13811 0.830E-04 0.887E-06
change of polarisation eV/A/(eV/A) component 3 : 0.025 -0.009 24.122
dielectric tensor component 3 : 0.009 -0.003 9.594
Born effective charges drift removed