running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 4 types and 192 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 0.679284690939E+04 0.67928E+04 -0.31223E+05 1792 0.152E+03 DAV: 2 0.177637483577E+03 -0.66152E+04 -0.62555E+04 2496 0.315E+02 DAV: 3 -0.108457058145E+04 -0.12622E+04 -0.12561E+04 2176 0.142E+02 DAV: 4 -0.111677166269E+04 -0.32201E+02 -0.32073E+02 2240 0.268E+01 DAV: 5 -0.111751243867E+04 -0.74078E+00 -0.73901E+00 2368 0.364E+00 0.130E+02 DAV: 6 -0.999965053574E+03 0.11755E+03 -0.44229E+02 2240 0.303E+01 0.671E+01 DAV: 7 -0.995197951428E+03 0.47671E+01 -0.27834E+01 2272 0.856E+00 0.215E+01 DAV: 8 -0.994234124284E+03 0.96383E+00 -0.31949E+00 2240 0.446E+00 0.201E+01 DAV: 9 -0.993246809188E+03 0.98732E+00 -0.14996E+00 2304 0.210E+00 0.786E+00 DAV: 10 -0.993724540498E+03 -0.47773E+00 -0.12206E+01 2560 0.218E+00 0.482E+00 DAV: 11 -0.993128046374E+03 0.59649E+00 -0.58551E-01 2368 0.120E+00 0.355E+00 DAV: 12 -0.992974003501E+03 0.15404E+00 -0.46656E-01 2336 0.144E+00 0.110E+01 DAV: 13 -0.992962952437E+03 0.11051E-01 -0.77822E-02 2048 0.407E-01 0.108E+01 DAV: 14 -0.992956123922E+03 0.68285E-02 -0.17856E-03 2368 0.632E-02 0.107E+01 DAV: 15 -0.992789863868E+03 0.16626E+00 -0.24159E-01 2144 0.535E-01 0.664E+00 DAV: 16 -0.992755031654E+03 0.34832E-01 -0.20260E-01 2112 0.811E-01 0.397E+00 DAV: 17 -0.992658571563E+03 0.96460E-01 -0.72921E-02 2240 0.426E-01 0.386E+00 DAV: 18 -0.992713877035E+03 -0.55305E-01 -0.86223E-01 2464 0.510E-01 0.914E+00 DAV: 19 -0.992605163795E+03 0.10871E+00 -0.60776E-02 1984 0.239E-01 0.274E+00 DAV: 20 -0.992610695162E+03 -0.55314E-02 -0.16823E-02 1984 0.127E-01 0.324E+00 DAV: 21 -0.992594418331E+03 0.16277E-01 -0.27059E-02 2112 0.176E-01 0.271E+00 DAV: 22 -0.992586675528E+03 0.77428E-02 -0.88304E-02 2016 0.228E-01 0.203E+00 DAV: 23 -0.992581953819E+03 0.47217E-02 -0.53199E-03 2112 0.132E-01 0.180E+00 DAV: 24 -0.992577327063E+03 0.46268E-02 -0.98682E-03 1952 0.175E-01 0.151E+00 DAV: 25 -0.992577485686E+03 -0.15862E-03 -0.32499E-02 2080 0.318E-01 0.127E+00 DAV: 26 -0.992578320750E+03 -0.83506E-03 -0.33202E-02 2048 0.201E-01 0.129E+00 DAV: 27 -0.992576465366E+03 0.18554E-02 -0.80348E-03 2112 0.941E-02 0.867E-01 DAV: 28 -0.992576055451E+03 0.40991E-03 -0.17481E-03 2208 0.337E-02 0.632E-01 DAV: 29 -0.992576041707E+03 0.13744E-04 -0.54191E-03 2144 0.453E-02 0.133E-01 DAV: 30 -0.992576538569E+03 -0.49686E-03 -0.49465E-04 2080 0.292E-02 0.166E-01 DAV: 31 -0.992577009160E+03 -0.47059E-03 -0.44477E-04 2080 0.152E-02 0.194E-01 DAV: 32 -0.992577181801E+03 -0.17264E-03 -0.48740E-04 1760 0.115E-02 0.168E-01 DAV: 33 -0.992577476496E+03 -0.29470E-03 -0.45409E-04 1984 0.196E-02 0.866E-02 DAV: 34 -0.992577568293E+03 -0.91796E-04 -0.24795E-05 1792 0.847E-03 0.639E-02 DAV: 35 -0.992577704258E+03 -0.13597E-03 -0.85119E-05 1600 0.811E-03 0.380E-02 DAV: 36 -0.992577837813E+03 -0.13355E-03 -0.83780E-05 1728 0.793E-03 0.274E-02 DAV: 37 -0.992577901973E+03 -0.64160E-04 -0.81702E-06 1472 0.304E-03 0.123E-02 DAV: 38 -0.992577964001E+03 -0.62028E-04 -0.18522E-06 1376 0.198E-03 0.793E-03 DAV: 39 -0.992577998430E+03 -0.34429E-04 -0.32732E-06 1472 0.173E-03 0.332E-03 DAV: 40 -0.992578026082E+03 -0.27653E-04 -0.12431E-06 1376 0.165E-03 0.739E-03 DAV: 41 -0.992578044751E+03 -0.18669E-04 -0.20487E-06 1472 0.174E-03 0.157E-02 DAV: 42 -0.992578050091E+03 -0.53397E-05 0.10021E-06 1440 0.976E-04 1 F= -.10017175E+04 E0= -.10016770E+04 d E =-.100172E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.639E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.639E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.984830169884E+03 0.77479E+01 -0.97259E+02 1824 0.511E+01 0.375E+01 DAV: 2 -0.989215226823E+03 -0.43851E+01 -0.39475E+01 2272 0.960E+00 0.221E+01 DAV: 3 -0.992732532766E+03 -0.35173E+01 -0.16047E+01 2560 0.766E+00 0.149E+01 DAV: 4 -0.989175670111E+03 0.35569E+01 -0.69757E+00 2400 0.352E+00 0.965E+00 DAV: 5 -0.987063541101E+03 0.21121E+01 -0.85648E+00 2208 0.481E+00 0.401E+00 DAV: 6 -0.987813514144E+03 -0.74997E+00 -0.89786E-01 2144 0.181E+00 0.150E+01 DAV: 7 -0.986916470223E+03 0.89704E+00 -0.64348E+00 2464 0.127E+00 0.235E+00 DAV: 8 -0.986943640401E+03 -0.27170E-01 -0.22874E-01 2080 0.754E-01 0.205E+00 DAV: 9 -0.986915587276E+03 0.28053E-01 -0.50435E-02 2304 0.399E-01 0.178E+00 DAV: 10 -0.986899119596E+03 0.16468E-01 -0.19277E-02 2112 0.207E-01 0.175E+00 DAV: 11 -0.986863687294E+03 0.35432E-01 -0.16880E-03 2208 0.141E-01 0.170E+00 DAV: 12 -0.986806161032E+03 0.57526E-01 -0.17874E-02 2432 0.472E-01 0.301E+00 DAV: 13 -0.986790043821E+03 0.16117E-01 -0.56509E-02 2112 0.156E-01 0.346E-01