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 0.588468308989E+04 0.58847E+04 -0.28116E+05 7168 0.135E+03
DAV: 2 0.509685591445E+03 -0.53750E+04 -0.50683E+04 8000 0.311E+02
DAV: 3 -0.250564954405E+03 -0.76025E+03 -0.75108E+03 8384 0.135E+02
DAV: 4 -0.283828247541E+03 -0.33263E+02 -0.33014E+02 8704 0.315E+01
DAV: 5 -0.285349791268E+03 -0.15215E+01 -0.15194E+01 10048 0.671E+00 0.295E+01
DAV: 6 -0.275109541560E+03 0.10240E+02 -0.23214E+01 9856 0.142E+01 0.201E+01
DAV: 7 -0.274416468644E+03 0.69307E+00 -0.89859E+00 10304 0.711E+00 0.836E+00
DAV: 8 -0.274441947873E+03 -0.25479E-01 -0.12458E+00 11136 0.207E+00 0.253E+00
DAV: 9 -0.274451120889E+03 -0.91730E-02 -0.73977E-02 9920 0.432E-01 0.917E-01
DAV: 10 -0.274454721440E+03 -0.36006E-02 -0.99776E-03 10368 0.303E-01 0.232E-01
DAV: 11 -0.274455478483E+03 -0.75704E-03 -0.29995E-03 10560 0.101E-01 0.142E-01
DAV: 12 -0.274455836137E+03 -0.35765E-03 -0.50856E-04 9088 0.610E-02 0.395E-02
DAV: 13 -0.732223009478E+09 -0.73222E+09 -0.72976E+09 7424 0.984E+06 0.797E+03
DAV: 14 -0.187104015460E+03 0.73222E+09 -0.25648E+04 10048 0.485E+01 0.260E+01
DAV: 15 -0.268335184613E+03 -0.81231E+02 -0.72933E+02 8704 0.268E+01 0.190E+01
DAV: 16 -0.274417107749E+03 -0.60819E+01 -0.43344E+01 9408 0.654E+00 0.862E+00
DAV: 17 -0.274520770782E+03 -0.10366E+00 -0.21899E+00 9216 0.191E+00 0.669E+00
DAV: 18 -0.274498468964E+03 0.22302E-01 -0.86940E-02 9920 0.477E-01 0.582E+00
DAV: 19 -0.274482945956E+03 0.15523E-01 -0.11936E-02 10368 0.225E-01 0.464E+00
DAV: 20 -0.274469625726E+03 0.13320E-01 -0.90378E-03 9856 0.269E-01 0.343E+00
DAV: 21 -0.274463958991E+03 0.56667E-02 -0.46649E-03 11264 0.159E-01 0.275E+00
DAV: 22 -0.274462588558E+03 0.13704E-02 -0.70667E-04 11136 0.521E-02 0.248E+00
DAV: 23 -0.274459955405E+03 0.26332E-02 -0.10187E-03 10368 0.106E-01 0.196E+00
DAV: 24 -0.274457180440E+03 0.27750E-02 -0.28040E-03 10112 0.159E-01 0.118E+00
DAV: 25 -0.274456793868E+03 0.38657E-03 -0.86581E-04 11008 0.482E-02 0.973E-01
DAV: 26 -0.274456090014E+03 0.70385E-03 -0.70917E-04 9920 0.925E-02 0.530E-01
DAV: 27 -0.274455951936E+03 0.13808E-03 -0.65308E-04 10112 0.498E-02 0.367E-01
DAV: 28 -0.274455929278E+03 0.22658E-04 -0.77718E-05 10752 0.208E-02 0.328E-01
DAV: 29 -0.274455922625E+03 0.66525E-05 -0.18970E-05 8128 0.103E-02
1 F= -.27445592E+03 E0= -.27445592E+03 d E =-.274456E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.244E-01 g(S)= 0.825E-04 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.245E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.274466561214E+03 -0.10632E-01 -0.25321E+00 7616 0.167E+00 0.901E-01
DAV: 2 -0.274475031595E+03 -0.84704E-02 -0.10789E-01 9280 0.479E-01 0.279E-01
DAV: 3 -0.274474442238E+03 0.58936E-03 -0.38177E-03 10432 0.119E-01 0.202E-01
DAV: 4 -0.274474139577E+03 0.30266E-03 -0.93386E-04 10240 0.694E-02 0.883E-02
DAV: 5 -0.274474069167E+03 0.70409E-04 -0.19887E-04 11264 0.314E-02 0.260E-02
DAV: 6 -0.274474052463E+03 0.16704E-04 -0.65286E-05 10112 0.153E-02 0.272E-02
DAV: 7 -0.274474050109E+03 0.23547E-05 -0.12017E-05 7104 0.518E-03
2 F= -.27447405E+03 E0= -.27447405E+03 d E =-.181275E-01
trial-energy change: -0.018127 1 .order -0.018041 -0.024503 -0.011580
step: 1.8348(harm= 1.8960) dis= 0.01983 next Energy= -274.478934 (dE=-0.230E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.274473790372E+03 0.26209E-03 -0.17632E+00 7424 0.140E+00 0.718E-01
DAV: 2 -0.274479731523E+03 -0.59412E-02 -0.76005E-02 9344 0.403E-01 0.163E-01
DAV: 3 -0.274479294014E+03 0.43751E-03 -0.25893E-03 10432 0.978E-02 0.129E-01
DAV: 4 -0.274479102384E+03 0.19163E-03 -0.56356E-04 10944 0.481E-02 0.652E-02
DAV: 5 -0.274479015047E+03 0.87337E-04 -0.90522E-05 10944 0.272E-02 0.234E-02
DAV: 6 -0.274478984558E+03 0.30488E-04 -0.47594E-05 9664 0.192E-02 0.115E-02
DAV: 7 -0.274478981170E+03 0.33890E-05 -0.36940E-05 9856 0.116E-02
3 F= -.27447898E+03 E0= -.27447898E+03 d E =-.230585E-01
curvature: -0.94 expect dE=-0.601E-02 dE for cont linesearch -0.359E-05
trial: gam= 0.24751 g(F)= 0.547E-02 g(S)= 0.900E-03 ort = 0.305E-03 (trialstep = 0.117E+01)
search vector abs. value= 0.802E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.274490908969E+03 -0.11924E-01 -0.18064E+00 8960 0.187E+00 0.832E-01
DAV: 2 -0.274486763257E+03 0.41457E-02 -0.92517E-02 9600 0.557E-01 0.288E-01
DAV: 3 -0.274485350863E+03 0.14124E-02 -0.67741E-03 10816 0.206E-01 0.187E-01
DAV: 4 -0.274484991220E+03 0.35964E-03 -0.98433E-04 11712 0.642E-02 0.951E-02
DAV: 5 -0.274484907606E+03 0.83614E-04 -0.95446E-05 10368 0.294E-02 0.302E-02
DAV: 6 -0.274484887906E+03 0.19701E-04 -0.27095E-05 8960 0.142E-02 0.149E-02
DAV: 7 -0.274484927983E+03 -0.40078E-04 -0.43577E-04 8192 0.159E-02 0.324E-02
DAV: 8 -0.274484883092E+03 0.44891E-04 -0.44229E-04 8192 0.140E-02 0.748E-03
DAV: 9 -0.274484883449E+03 -0.35712E-06 -0.95211E-06 6464 0.359E-03
4 F= -.27448488E+03 E0= -.27448488E+03 d E =-.590228E-02
trial-energy change: -0.005902 1 .order -0.005783 -0.007522 -0.004045
step: 2.1523(harm= 2.5249) dis= 0.00886 next Energy= -274.486663 (dE=-0.768E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.274491481185E+03 -0.65981E-02 -0.12872E+00 8896 0.158E+00 0.702E-01
DAV: 2 -0.274488514957E+03 0.29662E-02 -0.65777E-02 9664 0.470E-01 0.243E-01
DAV: 3 -0.274487500936E+03 0.10140E-02 -0.48232E-03 10752 0.174E-01 0.158E-01
DAV: 4 -0.274487235998E+03 0.26494E-03 -0.70361E-04 11712 0.546E-02 0.801E-02
DAV: 5 -0.274487171621E+03 0.64377E-04 -0.76689E-05 9472 0.256E-02 0.253E-02
DAV: 6 -0.274487153404E+03 0.18217E-04 -0.29648E-05 8448 0.128E-02 0.127E-02
DAV: 7 -0.274487150873E+03 0.25315E-05 -0.68731E-06 5248 0.516E-03
5 F= -.27448715E+03 E0= -.27448715E+03 d E =-.816970E-02
curvature: -1.45 expect dE=-0.222E-02 dE for cont linesearch -0.156E-03
ZBRENT: extrapolating
opt : 2.5126 next Energy= -274.487318 (dE=-0.834E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.274487945919E+03 -0.79251E-03 -0.17192E-01 9024 0.576E-01 0.257E-01
DAV: 2 -0.274487573361E+03 0.37256E-03 -0.88573E-03 9856 0.172E-01 0.888E-02
DAV: 3 -0.274487434596E+03 0.13877E-03 -0.63366E-04 10752 0.634E-02 0.575E-02
DAV: 4 -0.274487388714E+03 0.45882E-04 -0.99199E-05 11584 0.208E-02 0.296E-02
DAV: 5 -0.274487372383E+03 0.16331E-04 -0.65737E-06 6080 0.897E-03 0.912E-03
DAV: 6 -0.274487367100E+03 0.52824E-05 -0.45371E-06 5312 0.491E-03
6 F= -.27448737E+03 E0= -.27448737E+03 d E =-.838593E-02
curvature: -1.56 expect dE=-0.292E-02 dE for cont linesearch -0.393E-07
trial: gam= 0.31521 g(F)= 0.121E-02 g(S)= 0.663E-03 ort = 0.142E-04 (trialstep = 0.144E+01)
search vector abs. value= 0.268E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.274490349787E+03 -0.29774E-02 -0.75433E-01 8512 0.122E+00 0.549E-01
DAV: 2 -0.274489908365E+03 0.44142E-03 -0.44483E-02 9984 0.373E-01 0.190E-01
DAV: 3 -0.274489441833E+03 0.46653E-03 -0.22448E-03 9664 0.115E-01 0.121E-01
DAV: 4 -0.274489313480E+03 0.12835E-03 -0.54403E-04 11392 0.483E-02 0.697E-02
DAV: 5 -0.274489325698E+03 -0.12217E-04 -0.55889E-05 10240 0.154E-02 0.275E-02
DAV: 6 -0.274489332725E+03 -0.70273E-05 -0.53380E-06 5184 0.885E-03
7 F= -.27448933E+03 E0= -.27448933E+03 d E =-.196562E-02
trial-energy change: -0.001966 1 .order -0.002045 -0.002702 -0.001388
step: 2.9529(harm= 2.9529) dis= 0.00544 next Energy= -274.490145 (dE=-0.278E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.274491191429E+03 -0.18657E-02 -0.84256E-01 8384 0.129E+00 0.578E-01
DAV: 2 -0.274490641597E+03 0.54983E-03 -0.48671E-02 9856 0.391E-01 0.200E-01
DAV: 3 -0.274490121682E+03 0.51991E-03 -0.25160E-03 9728 0.123E-01 0.128E-01
DAV: 4 -0.274489980244E+03 0.14144E-03 -0.58636E-04 11328 0.503E-02 0.740E-02
DAV: 5 -0.274489992112E+03 -0.11868E-04 -0.60231E-05 10304 0.164E-02 0.287E-02
DAV: 6 -0.274489999281E+03 -0.71681E-05 -0.60165E-06 5440 0.960E-03
8 F= -.27449000E+03 E0= -.27449000E+03 d E =-.263218E-02
curvature: -2.11 expect dE=-0.373E-02 dE for cont linesearch -0.547E-09
trial: gam= 0.94407 g(F)= 0.116E-02 g(S)= 0.614E-03 ort =-0.835E-06 (trialstep = 0.112E+01)
search vector abs. value= 0.416E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.274490054478E+03 -0.62366E-04 -0.55379E-01 8000 0.975E-01 0.397E-01
DAV: 2 -0.274491869683E+03 -0.18152E-02 -0.31111E-02 9408 0.282E-01 0.129E-01
DAV: 3 -0.274491693594E+03 0.17609E-03 -0.92679E-04 11008 0.669E-02 0.965E-02
DAV: 4 -0.274491609312E+03 0.84281E-04 -0.25654E-04 10880 0.346E-02 0.471E-02
DAV: 5 -0.274491595571E+03 0.13741E-04 -0.37760E-05 9024 0.132E-02 0.181E-02
DAV: 6 -0.274491588322E+03 0.72491E-05 -0.60505E-06 5120 0.642E-03
9 F= -.27449159E+03 E0= -.27449159E+03 d E =-.158904E-02
trial-energy change: -0.001589 1 .order -0.001555 -0.001985 -0.001125
step: 2.5915(harm= 2.5915) dis= 0.00757 next Energy= -274.492291 (dE=-0.229E-02)
reached required accuracy - stopping structural energy minimisation