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 0.603772708985E+03 0.60377E+03 -0.54196E+04 6656 0.668E+02
DAV: 2 -0.988416910545E+02 -0.70261E+03 -0.69213E+03 9536 0.185E+02
DAV: 3 -0.139237602395E+03 -0.40396E+02 -0.40331E+02 13056 0.403E+01
DAV: 4 -0.139604539744E+03 -0.36694E+00 -0.36691E+00 9152 0.358E+00
DAV: 5 -0.139610924357E+03 -0.63846E-02 -0.63845E-02 11264 0.363E-01 0.312E+01
DAV: 6 -0.127717877325E+03 0.11893E+02 -0.32688E+01 8128 0.113E+01 0.160E+01
DAV: 7 -0.127751093876E+03 -0.33217E-01 -0.26616E+00 11328 0.327E+00 0.874E+00
DAV: 8 -0.127818034626E+03 -0.66941E-01 -0.83368E-01 7936 0.190E+00 0.153E+00
DAV: 9 -0.127765394657E+03 0.52640E-01 -0.29707E-01 9728 0.108E+00 0.483E-01
DAV: 10 -0.127765789103E+03 -0.39445E-03 -0.18423E-02 9088 0.313E-01 0.220E-01
DAV: 11 -0.127767782795E+03 -0.19937E-02 -0.29248E-03 9728 0.143E-01 0.133E-01
DAV: 12 -0.127767710385E+03 0.72410E-04 -0.64520E-04 10048 0.570E-02 0.379E-02
DAV: 13 -0.127767756972E+03 -0.46587E-04 -0.66134E-05 9600 0.179E-02 0.263E-02
DAV: 14 -0.127767758456E+03 -0.14833E-05 -0.26827E-05 9984 0.118E-02 0.445E-03
DAV: 15 -0.127767759560E+03 -0.11040E-05 -0.29396E-06 10240 0.367E-03 0.434E-03
DAV: 16 -0.127767759472E+03 0.87510E-07 -0.12580E-06 8320 0.253E-03
1 F= -.12776776E+03 E0= -.12776776E+03 d E =-.764088E-23
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127767759516E+03 -0.43758E-07 -0.12435E-07 9728 0.814E-04
DAV: 2 -0.127767759516E+03 -0.19463E-09 -0.19705E-09 7424 0.111E-04
DAV: 3 -0.127767759516E+03 -0.38199E-10 -0.20239E-10 7872 0.296E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.652239902424E+03 -0.65224E+03 0.37971E+03 16233 0.131E+02
RMM: 2 -0.598714243180E+03 0.53526E+02 -0.18812E+02 13721 0.284E+01
RMM: 3 -0.606175179867E+03 -0.74609E+01 -0.40710E+01 17135 0.958E+00
RMM: 4 -0.607538205029E+03 -0.13630E+01 -0.10341E+01 17989 0.404E+00
RMM: 5 -0.607838032988E+03 -0.29983E+00 -0.18196E+00 18015 0.165E+00
RMM: 6 -0.607912764157E+03 -0.74731E-01 -0.53827E-01 18088 0.694E-01
RMM: 7 -0.607905867404E+03 0.68968E-02 -0.74825E-02 18119 0.303E-01
RMM: 8 -0.607902822754E+03 0.30447E-02 0.74714E-02 18247 0.141E-01
RMM: 9 -0.607908172171E+03 -0.53494E-02 -0.26699E-02 18348 0.704E-02
RMM: 10 -0.607907611584E+03 0.56059E-03 0.25798E-03 18456 0.370E-02
RMM: 11 -0.607907203925E+03 0.40766E-03 0.27023E-03 18640 0.211E-02
RMM: 12 -0.607907508611E+03 -0.30469E-03 -0.19342E-03 18520 0.132E-02
RMM: 13 -0.607907490625E+03 0.17986E-04 -0.30871E-03 18553 0.950E-03
RMM: 14 -0.607907461123E+03 0.29502E-04 -0.12317E-03 18410 0.767E-03
RMM: 15 -0.607907630682E+03 -0.16956E-03 -0.49899E-03 18242 0.677E-03
RMM: 16 -0.607907519781E+03 0.11090E-03 -0.12827E-03 17961 0.633E-03
RMM: 17 -0.607907675306E+03 -0.15553E-03 -0.54246E-03 17705 0.610E-03
RMM: 18 -0.607907556595E+03 0.11871E-03 -0.21028E-03 17455 0.599E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.640318505705E+03 -0.64032E+03 0.38889E+03 16127 0.129E+02
RMM: 2 -0.598029918721E+03 0.42289E+02 -0.18358E+02 13618 0.278E+01
RMM: 3 -0.605654695119E+03 -0.76248E+01 -0.41030E+01 16853 0.946E+00
RMM: 4 -0.607021270274E+03 -0.13666E+01 -0.10374E+01 17851 0.393E+00
RMM: 5 -0.607292293191E+03 -0.27102E+00 -0.16557E+00 17993 0.153E+00
RMM: 6 -0.607334579451E+03 -0.42286E-01 -0.30963E-01 18103 0.628E-01
RMM: 7 -0.607340607349E+03 -0.60279E-02 -0.80606E-02 18107 0.271E-01
RMM: 8 -0.607342261280E+03 -0.16539E-02 -0.14644E-02 18277 0.126E-01
RMM: 9 -0.607342822388E+03 -0.56111E-03 -0.17787E-02 18348 0.625E-02
RMM: 10 -0.607342915690E+03 -0.93302E-04 0.22426E-03 18455 0.325E-02
RMM: 11 -0.607342943563E+03 -0.27873E-04 -0.19583E-03 18678 0.184E-02
RMM: 12 -0.607342920455E+03 0.23108E-04 0.14844E-03 18568 0.112E-02
RMM: 13 -0.607342905522E+03 0.14933E-04 -0.24594E-03 18614 0.786E-03
RMM: 14 -0.607342895355E+03 0.10166E-04 0.17111E-04 18413 0.612E-03
RMM: 15 -0.607342915101E+03 -0.19746E-04 -0.53831E-04 18238 0.528E-03
RMM: 16 -0.607342905443E+03 0.96583E-05 0.14957E-04 17919 0.484E-03
RMM: 17 -0.607342916680E+03 -0.11237E-04 0.92215E-05 17737 0.462E-03
RMM: 18 -0.607342921082E+03 -0.44019E-05 -0.39087E-04 17505 0.451E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.650839774422E+03 -0.65084E+03 0.38187E+03 16267 0.132E+02
RMM: 2 -0.597805084071E+03 0.53035E+02 -0.18993E+02 13781 0.283E+01
RMM: 3 -0.605336285595E+03 -0.75312E+01 -0.40460E+01 17121 0.955E+00
RMM: 4 -0.606682909240E+03 -0.13466E+01 -0.10043E+01 18042 0.401E+00
RMM: 5 -0.607024880807E+03 -0.34197E+00 -0.19467E+00 18072 0.163E+00
RMM: 6 -0.607062683385E+03 -0.37803E-01 -0.63956E-02 18142 0.690E-01
RMM: 7 -0.607085783071E+03 -0.23100E-01 -0.15271E-01 18159 0.301E-01
RMM: 8 -0.607082326570E+03 0.34565E-02 0.17334E-02 18301 0.140E-01
RMM: 9 -0.607082220539E+03 0.10603E-03 0.66028E-02 18422 0.704E-02
RMM: 10 -0.607082232914E+03 -0.12375E-04 0.10058E-02 18547 0.370E-02
RMM: 11 -0.607083085750E+03 -0.85284E-03 0.10703E-02 18670 0.211E-02
RMM: 12 -0.607083416253E+03 -0.33050E-03 0.12915E-03 18574 0.133E-02
RMM: 13 -0.607083495428E+03 -0.79175E-04 0.20000E-03 18603 0.960E-03
RMM: 14 -0.607083545865E+03 -0.50437E-04 0.10525E-03 18467 0.777E-03
RMM: 15 -0.607083561478E+03 -0.15613E-04 0.97596E-04 18319 0.690E-03
RMM: 16 -0.607083628941E+03 -0.67463E-04 0.19369E-04 18023 0.646E-03
RMM: 17 -0.607083581624E+03 0.47317E-04 0.41590E-04 17747 0.625E-03
RMM: 18 -0.607083687526E+03 -0.10590E-03 -0.20334E-04 17492 0.614E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118217931266E+02 -0.11822E+02 -0.67827E+01 16202 0.514E+00
RMM: 2 -0.134072633429E+02 -0.15855E+01 -0.78834E-01 15364 0.129E+00
RMM: 3 -0.134629693551E+02 -0.55706E-01 -0.20830E-01 18108 0.470E-01
RMM: 4 -0.134703509399E+02 -0.73816E-02 -0.32662E-02 18500 0.178E-01
RMM: 5 -0.134714639504E+02 -0.11130E-02 -0.57755E-03 18598 0.719E-02
RMM: 6 -0.134716328489E+02 -0.16890E-03 -0.11026E-03 18532 0.315E-02
RMM: 7 -0.134716631689E+02 -0.30320E-04 -0.60794E-04 18382 0.149E-02
RMM: 8 -0.134716694510E+02 -0.62821E-05 -0.31878E-05 18094 0.734E-03
RMM: 9 -0.134716713107E+02 -0.18597E-05 -0.15527E-04 17928 0.377E-03
RMM: 10 -0.134716717577E+02 -0.44700E-06 0.57395E-06 17583 0.198E-03
change of polarisation eV/A/(eV/A) component 1 : 26.943 0.006 0.024
dielectric tensor component 1 : 10.599 0.002 0.009
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118224405844E+02 -0.11822E+02 -0.68036E+01 16147 0.510E+00
RMM: 2 -0.131410975443E+02 -0.13187E+01 -0.87889E-01 15333 0.126E+00
RMM: 3 -0.131876366990E+02 -0.46539E-01 -0.17220E-01 17864 0.436E-01
RMM: 4 -0.131943309386E+02 -0.66942E-02 -0.26985E-02 18336 0.164E-01
RMM: 5 -0.131952621672E+02 -0.93123E-03 -0.51020E-03 18506 0.670E-02
RMM: 6 -0.131954259911E+02 -0.16382E-03 -0.10026E-03 18458 0.299E-02
RMM: 7 -0.131954579235E+02 -0.31932E-04 -0.90199E-04 18330 0.141E-02
RMM: 8 -0.131954655056E+02 -0.75821E-05 0.27039E-05 17960 0.701E-03
RMM: 9 -0.131954675890E+02 -0.20834E-05 -0.26560E-04 17643 0.363E-03
RMM: 10 -0.131954682120E+02 -0.62305E-06 0.34749E-05 17172 0.193E-03
RMM: 11 -0.131954684019E+02 -0.18984E-06 -0.84332E-05 16436 0.109E-03
RMM: 12 -0.131954684607E+02 -0.58852E-07 0.15812E-05 15035 0.669E-04
RMM: 13 -0.131954684820E+02 -0.21328E-07 -0.28517E-05 13768 0.469E-04
RMM: 14 -0.131954684888E+02 -0.67428E-08 0.57720E-06 12940 0.373E-04
change of polarisation eV/A/(eV/A) component 2 : 0.006 26.391 -0.005
dielectric tensor component 2 : 0.002 10.402 -0.002
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114450240832E+02 -0.11445E+02 -0.64676E+01 16188 0.515E+00
RMM: 2 -0.129909652985E+02 -0.15459E+01 -0.78405E-01 15416 0.130E+00
RMM: 3 -0.130439895324E+02 -0.53024E-01 -0.18708E-01 18121 0.464E-01
RMM: 4 -0.130505884963E+02 -0.65990E-02 -0.28702E-02 18493 0.177E-01
RMM: 5 -0.130515963077E+02 -0.10078E-02 -0.51457E-03 18601 0.715E-02
RMM: 6 -0.130517534377E+02 -0.15713E-03 -0.74995E-04 18559 0.318E-02
RMM: 7 -0.130517825044E+02 -0.29067E-04 -0.60474E-04 18423 0.150E-02
RMM: 8 -0.130517893731E+02 -0.68687E-05 0.81258E-06 18095 0.745E-03
RMM: 9 -0.130517911300E+02 -0.17569E-05 -0.15355E-04 17880 0.382E-03
RMM: 10 -0.130517916277E+02 -0.49769E-06 0.15371E-05 17598 0.202E-03
RMM: 11 -0.130517917553E+02 -0.12760E-06 -0.42551E-05 16842 0.112E-03
RMM: 12 -0.130517917953E+02 -0.40031E-07 0.72945E-06 15380 0.676E-04
change of polarisation eV/A/(eV/A) component 3 : 0.024 -0.005 26.104
dielectric tensor component 3 : 0.009 -0.002 10.299
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118217931266E+02 -0.11822E+02 -0.67827E+01 16202 0.514E+00
RMM: 2 -0.134072633429E+02 -0.15855E+01 -0.78834E-01 15364 0.129E+00 0.602E+00
RMM: 3 -0.125467703010E+02 0.86049E+00 -0.17161E+00 14982 0.184E+00 0.302E+00
RMM: 4 -0.122028850449E+02 0.34389E+00 -0.88212E-01 15283 0.144E+00 0.103E+00
RMM: 5 -0.120991679377E+02 0.10372E+00 -0.53662E-02 15175 0.456E-01 0.234E-01
RMM: 6 -0.120806515309E+02 0.18516E-01 -0.16562E-02 17149 0.183E-01 0.131E-01
RMM: 7 -0.120662463160E+02 0.14405E-01 -0.35843E-03 16693 0.908E-02 0.538E-02
RMM: 8 -0.120631377883E+02 0.31085E-02 -0.12981E-03 17692 0.411E-02 0.155E-02
RMM: 9 -0.120619750158E+02 0.11628E-02 -0.33559E-04 17891 0.185E-02 0.539E-03
RMM: 10 -0.120617737139E+02 0.20130E-03 -0.14129E-04 18294 0.877E-03 0.372E-03
RMM: 11 -0.120617215253E+02 0.52189E-04 0.21472E-05 18168 0.457E-03 0.151E-03
RMM: 12 -0.120617969849E+02 -0.75460E-04 -0.52709E-05 18224 0.253E-03 0.397E-04
RMM: 13 -0.120618001702E+02 -0.31853E-05 0.15617E-05 18171 0.150E-03 0.320E-04
RMM: 14 -0.120618016067E+02 -0.14364E-05 -0.11106E-05 17164 0.981E-04 0.144E-04
RMM: 15 -0.120618030855E+02 -0.14788E-05 0.10241E-05 15772 0.757E-04 0.653E-05
RMM: 16 -0.120618055279E+02 -0.24424E-05 0.51341E-06 14326 0.657E-04 0.367E-05
RMM: 17 -0.120618052982E+02 0.22967E-06 0.48206E-06 13651 0.619E-04 0.207E-05
change of polarisation eV/A/(eV/A) component 1 : 25.165 -0.003 0.020
dielectric tensor component 1 : 9.965 -0.001 0.007
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118224405844E+02 -0.11822E+02 -0.68036E+01 16147 0.510E+00
RMM: 2 -0.131410975443E+02 -0.13187E+01 -0.87889E-01 15333 0.126E+00 0.602E+00
RMM: 3 -0.122425206130E+02 0.89858E+00 -0.17143E+00 14993 0.183E+00 0.302E+00
RMM: 4 -0.119054579448E+02 0.33706E+00 -0.84215E-01 15121 0.142E+00 0.105E+00
RMM: 5 -0.118068624870E+02 0.98595E-01 -0.50435E-02 15105 0.447E-01 0.282E-01
RMM: 6 -0.117833774373E+02 0.23485E-01 -0.14527E-02 16794 0.181E-01 0.142E-01
RMM: 7 -0.117674763084E+02 0.15901E-01 -0.40804E-03 16508 0.898E-02 0.638E-02
RMM: 8 -0.117642244014E+02 0.32519E-02 -0.86131E-04 17570 0.411E-02 0.186E-02
RMM: 9 -0.117629836637E+02 0.12407E-02 -0.36837E-04 17665 0.195E-02 0.509E-03
RMM: 10 -0.117627602242E+02 0.22344E-03 -0.20094E-04 18281 0.934E-03 0.424E-03
RMM: 11 -0.117627200725E+02 0.40152E-04 -0.16582E-04 18398 0.476E-03 0.204E-03
RMM: 12 -0.117627416512E+02 -0.21579E-04 -0.13572E-04 17749 0.286E-03 0.631E-04
RMM: 13 -0.117627743232E+02 -0.32672E-04 -0.14264E-04 18176 0.175E-03 0.413E-04
RMM: 14 -0.117627705804E+02 0.37428E-05 -0.10321E-04 17652 0.118E-03 0.138E-04
RMM: 15 -0.117627697155E+02 0.86484E-06 -0.89313E-05 16071 0.919E-04 0.799E-05
RMM: 16 -0.117627715875E+02 -0.18720E-05 -0.98334E-05 14542 0.802E-04 0.484E-05
RMM: 17 -0.117627706464E+02 0.94114E-06 -0.90744E-05 13884 0.755E-04 0.335E-05
RMM: 18 -0.117627705277E+02 0.11869E-06 -0.95892E-05 13372 0.735E-04 0.161E-05
RMM: 19 -0.117627703926E+02 0.13514E-06 -0.84077E-05 13057 0.725E-04 0.110E-05
RMM: 20 -0.117627703975E+02 -0.49381E-08 -0.89929E-05 12729 0.721E-04 0.391E-06
change of polarisation eV/A/(eV/A) component 2 : -0.003 24.559 -0.015
dielectric tensor component 2 : -0.001 9.749 -0.005
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114450240832E+02 -0.11445E+02 -0.64676E+01 16188 0.515E+00
RMM: 2 -0.129909652985E+02 -0.15459E+01 -0.78405E-01 15416 0.130E+00 0.605E+00
RMM: 3 -0.120107811627E+02 0.98018E+00 -0.18246E+00 15007 0.189E+00 0.300E+00
RMM: 4 -0.116838807424E+02 0.32690E+00 -0.81733E-01 15428 0.139E+00 0.112E+00
RMM: 5 -0.115881038905E+02 0.95777E-01 -0.48798E-02 15424 0.439E-01 0.405E-01
RMM: 6 -0.115484574960E+02 0.39646E-01 -0.12442E-02 16579 0.194E-01 0.174E-01
RMM: 7 -0.115342550662E+02 0.14202E-01 -0.27382E-03 16870 0.934E-02 0.737E-02
RMM: 8 -0.115279347667E+02 0.63203E-02 -0.10516E-03 17380 0.443E-02 0.183E-02
RMM: 9 -0.115262986623E+02 0.16361E-02 -0.30449E-04 17891 0.209E-02 0.604E-03
RMM: 10 -0.115260843797E+02 0.21428E-03 -0.29767E-05 18276 0.990E-03 0.387E-03
RMM: 11 -0.115260886259E+02 -0.42463E-05 -0.15278E-04 18451 0.500E-03 0.206E-03
RMM: 12 -0.115261129367E+02 -0.24311E-04 -0.12613E-04 17954 0.290E-03 0.410E-04
RMM: 13 -0.115261337168E+02 -0.20780E-04 -0.19998E-04 18407 0.171E-03 0.317E-04
RMM: 14 -0.115261333089E+02 0.40788E-06 -0.25018E-04 17629 0.115E-03 0.128E-04
RMM: 15 -0.115261335193E+02 -0.21036E-06 -0.23897E-04 16196 0.889E-04 0.703E-05
RMM: 16 -0.115261360740E+02 -0.25547E-05 -0.26894E-04 14900 0.785E-04 0.347E-05
RMM: 17 -0.115261372947E+02 -0.12206E-05 -0.27682E-04 14152 0.743E-04 0.227E-05
RMM: 18 -0.115261355776E+02 0.17171E-05 -0.25799E-04 13774 0.727E-04 0.596E-06
change of polarisation eV/A/(eV/A) component 3 : 0.021 -0.015 24.076
dielectric tensor component 3 : 0.007 -0.005 9.577
Born effective charges drift removed