Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.4.3/Linux-x86_64/vasp_std
running 64 mpi-ranks, on 1 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 groups
vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR CsInNaClAg
POSCAR found : 5 types and 80 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.). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for (Slater+PW92), Vosko type interpolation para-ferro
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 0.573075073875E+04 0.57308E+04 -0.28087E+05 3584 0.134E+03
DAV: 2 0.487290181762E+03 -0.52435E+04 -0.49627E+04 4032 0.301E+02
DAV: 3 -0.250968427124E+03 -0.73826E+03 -0.73004E+03 4160 0.132E+02
DAV: 4 -0.282481942756E+03 -0.31514E+02 -0.31289E+02 4416 0.305E+01
DAV: 5 -0.283951221180E+03 -0.14693E+01 -0.14677E+01 5056 0.646E+00 0.259E+01
DAV: 6 -0.273029879404E+03 0.10921E+02 -0.24128E+01 4992 0.135E+01 0.177E+01
DAV: 7 -0.272250959487E+03 0.77892E+00 -0.82202E+00 5184 0.663E+00 0.806E+00
DAV: 8 -0.272291867091E+03 -0.40908E-01 -0.11662E+00 5376 0.200E+00 0.230E+00
DAV: 9 -0.272302491104E+03 -0.10624E-01 -0.76756E-02 4992 0.791E-01 0.704E-01
DAV: 10 -0.272307191612E+03 -0.47005E-02 -0.12648E-02 4928 0.215E-01 0.293E-01
DAV: 11 -0.272309158413E+03 -0.19668E-02 -0.22603E-03 4992 0.850E-02 0.107E-01
DAV: 12 -0.272309685046E+03 -0.52663E-03 -0.48604E-04 4416 0.377E-02 0.236E-02
DAV: 13 -0.272309728838E+03 -0.43792E-04 -0.46402E-05 4864 0.145E-02 0.137E-02
DAV: 14 -0.272309736422E+03 -0.75842E-05 -0.66044E-06 2880 0.590E-03
1 F= -.27230974E+03 E0= -.27230974E+03 d E =-.272310E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.327E-01 g(S)= 0.182E+01 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.185E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.290185006268E+03 -0.17875E+02 -0.36356E+02 4928 0.452E+01 0.290E+01
DAV: 2 -0.275576464400E+03 0.14609E+02 -0.37117E+01 4608 0.150E+01 0.836E+00
DAV: 3 -0.273679102213E+03 0.18974E+01 -0.52001E+00 5376 0.560E+00 0.520E+00
DAV: 4 -0.273446666908E+03 0.23244E+00 -0.49847E-01 5376 0.214E+00 0.230E+00
DAV: 5 -0.273427366288E+03 0.19301E-01 -0.12641E-01 5120 0.876E-01 0.527E-01
DAV: 6 -0.273428036596E+03 -0.67031E-03 -0.11252E-02 4416 0.235E-01 0.175E-01
DAV: 7 -0.273427993011E+03 0.43585E-04 -0.12673E-03 4544 0.501E-02 0.895E-02
DAV: 8 -0.273428052763E+03 -0.59753E-04 -0.13795E-04 4224 0.357E-02 0.265E-02
DAV: 9 -0.273428045904E+03 0.68593E-05 -0.33987E-05 4288 0.155E-02
2 F= -.27342805E+03 E0= -.27342805E+03 d E =-.111831E+01
trial-energy change: -1.118309 1 .order -1.087293 -1.848190 -0.326397
step: 1.1873(harm= 1.2145) dis= 0.01539 next Energy= -273.458815 (dE=-0.115E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.274046438379E+03 -0.61839E+00 -0.13025E+01 4992 0.884E+00 0.525E+00
DAV: 2 -0.273537010683E+03 0.50943E+00 -0.12183E+00 4096 0.302E+00 0.164E+00
DAV: 3 -0.273466909207E+03 0.70101E-01 -0.20559E-01 5120 0.110E+00 0.976E-01
DAV: 4 -0.273459758737E+03 0.71505E-02 -0.14828E-02 5504 0.403E-01 0.429E-01
DAV: 5 -0.273458917970E+03 0.84077E-03 -0.64494E-03 5376 0.208E-01 0.132E-01
DAV: 6 -0.273458993514E+03 -0.75544E-04 -0.71911E-04 4416 0.550E-02 0.371E-02
DAV: 7 -0.273458975982E+03 0.17532E-04 -0.55473E-05 4736 0.119E-02 0.166E-02
DAV: 8 -0.273458980540E+03 -0.45574E-05 -0.63950E-06 2816 0.741E-03
3 F= -.27345898E+03 E0= -.27345898E+03 d E =-.114924E+01
curvature: -0.60 expect dE=-0.102E+00 dE for cont linesearch -0.265E-07
trial: gam= 0.09252 g(F)= 0.170E+00 g(S)= 0.267E-03 ort =-0.286E-03 (trialstep = 0.104E+01)
search vector abs. value= 0.186E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.273711377821E+03 -0.25240E+00 -0.20188E+01 3840 0.697E+00 0.340E+00
DAV: 2 -0.273628979104E+03 0.82399E-01 -0.15117E+00 4928 0.240E+00 0.148E+00
DAV: 3 -0.273607198409E+03 0.21781E-01 -0.64285E-02 5184 0.696E-01 0.812E-01
DAV: 4 -0.273599616453E+03 0.75820E-02 -0.35452E-02 5376 0.457E-01 0.437E-01
DAV: 5 -0.273599958110E+03 -0.34166E-03 -0.52984E-03 4224 0.882E-02 0.267E-01
DAV: 6 -0.273599960411E+03 -0.23012E-05 -0.20587E-04 5952 0.447E-02 0.185E-01
DAV: 7 -0.273599978473E+03 -0.18062E-04 -0.45698E-04 4928 0.384E-02 0.687E-02
DAV: 8 -0.273599978568E+03 -0.94893E-07 -0.66773E-05 5184 0.144E-02
4 F= -.27359998E+03 E0= -.27359998E+03 d E =-.140998E+00
trial-energy change: -0.140998 1 .order -0.141591 -0.177081 -0.106102
step: 2.8345(harm= 2.5883) dis= 0.03172 next Energy= -273.688789 (dE=-0.230E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.273982289026E+03 -0.38231E+00 -0.60346E+01 3776 0.120E+01 0.602E+00
DAV: 2 -0.273758294243E+03 0.22399E+00 -0.49456E+00 4800 0.426E+00 0.269E+00
DAV: 3 -0.273694572313E+03 0.63722E-01 -0.21762E-01 5120 0.129E+00 0.146E+00
DAV: 4 -0.273669418943E+03 0.25153E-01 -0.11663E-01 5440 0.838E-01 0.810E-01
DAV: 5 -0.273670411627E+03 -0.99268E-03 -0.18106E-02 4288 0.164E-01 0.479E-01
DAV: 6 -0.273670371498E+03 0.40129E-04 -0.66083E-04 5888 0.805E-02 0.325E-01
DAV: 7 -0.273670298105E+03 0.73393E-04 -0.16910E-03 4992 0.772E-02 0.107E-01
DAV: 8 -0.273670286969E+03 0.11136E-04 -0.23909E-04 5440 0.289E-02 0.952E-02
DAV: 9 -0.273670276073E+03 0.10897E-04 -0.31586E-05 3968 0.103E-02 0.426E-02
DAV: 10 -0.273670274626E+03 0.14467E-05 -0.15969E-05 3072 0.586E-03
5 F= -.27367027E+03 E0= -.27367027E+03 d E =-.211294E+00
curvature: -1.38 expect dE=-0.710E-02 dE for cont linesearch -0.399E-02
ZBRENT: interpolating
opt : 2.5017 next Energy= -273.674142 (dE=-0.215E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.273685755282E+03 -0.15479E-01 -0.20789E+00 3968 0.226E+00 0.107E+00
DAV: 2 -0.273677534586E+03 0.82207E-02 -0.15357E-01 4800 0.778E-01 0.510E-01
DAV: 3 -0.273675299407E+03 0.22352E-02 -0.69539E-03 5184 0.226E-01 0.279E-01
DAV: 4 -0.273674383696E+03 0.91571E-03 -0.37781E-03 5184 0.150E-01 0.147E-01
DAV: 5 -0.273674373560E+03 0.10136E-04 -0.56387E-04 4288 0.290E-02 0.874E-02
DAV: 6 -0.273674354593E+03 0.18967E-04 -0.19689E-05 3840 0.155E-02 0.543E-02
DAV: 7 -0.273674322399E+03 0.32194E-04 -0.43526E-05 4288 0.127E-02 0.160E-02
DAV: 8 -0.273674320432E+03 0.19670E-05 -0.63988E-06 2560 0.445E-03
6 F= -.27367432E+03 E0= -.27367432E+03 d E =-.215340E+00
curvature: -1.33 expect dE=-0.325E-02 dE for cont linesearch -0.105E-05
trial: gam=-0.01565 g(F)= 0.981E-03 g(S)= 0.145E-02 ort = 0.382E-03 (trialstep = 0.133E+01)
search vector abs. value= 0.246E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.273700205373E+03 -0.25883E-01 -0.71510E-01 4928 0.193E+00 0.109E+00
DAV: 2 -0.273679756698E+03 0.20449E-01 -0.66756E-02 4608 0.657E-01 0.350E-01
DAV: 3 -0.273676810432E+03 0.29463E-02 -0.82736E-03 5184 0.215E-01 0.196E-01
DAV: 4 -0.273676324094E+03 0.48634E-03 -0.94213E-04 5568 0.950E-02 0.939E-02
DAV: 5 -0.273676233599E+03 0.90495E-04 -0.23588E-04 5376 0.340E-02 0.297E-02
DAV: 6 -0.273676221732E+03 0.11866E-04 -0.13344E-05 3136 0.951E-03 0.104E-02
DAV: 7 -0.273676221140E+03 0.59282E-06 -0.40155E-06 2560 0.388E-03
7 F= -.27367622E+03 E0= -.27367622E+03 d E =-.190071E-02
trial-energy change: -0.001901 1 .order -0.001733 -0.003226 -0.000239
step: 1.4089(harm= 1.4369) dis= 0.00223 next Energy= -273.676228 (dE=-0.191E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.273676321040E+03 -0.99308E-04 -0.24722E-03 4928 0.112E-01 0.640E-02
DAV: 2 -0.273676258816E+03 0.62224E-04 -0.22885E-04 4608 0.388E-02 0.205E-02
DAV: 3 -0.273676247367E+03 0.11450E-04 -0.23919E-05 3456 0.127E-02 0.108E-02
DAV: 4 -0.273676241825E+03 0.55413E-05 -0.10209E-05 2752 0.677E-03
8 F= -.27367624E+03 E0= -.27367624E+03 d E =-.192139E-02
curvature: -0.68 expect dE=-0.514E-03 dE for cont linesearch -0.102E-06
trial: gam= 0.29700 g(F)= 0.558E-03 g(S)= 0.199E-03 ort = 0.192E-04 (trialstep = 0.135E+01)
search vector abs. value= 0.985E-03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.273676386166E+03 -0.13880E-03 -0.20047E-01 4032 0.522E-01 0.179E-01
DAV: 2 -0.273677207899E+03 -0.82173E-03 -0.95738E-03 5568 0.160E-01 0.713E-02
DAV: 3 -0.273677159215E+03 0.48684E-04 -0.10908E-04 5504 0.280E-02 0.531E-02
DAV: 4 -0.273677144480E+03 0.14735E-04 -0.73459E-05 5440 0.179E-02 0.244E-02
DAV: 5 -0.273677146989E+03 -0.25098E-05 -0.98142E-06 3200 0.547E-03
9 F= -.27367715E+03 E0= -.27367715E+03 d E =-.905164E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000905 1 .order -0.000913 -0.001026 -0.000800
step: 5.3841(harm= 6.1234) dis= 0.00642 next Energy= -273.678576 (dE=-0.233E-02)
reached required accuracy - stopping structural energy minimisation