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 CsInAgCl
POSCAR found : 4 types and 10 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 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 0.420839376382E+03 0.42084E+03 -0.39981E+04 2048 0.117E+03
DAV: 2 -0.234291491672E+02 -0.44427E+03 -0.44364E+03 3072 0.170E+02
DAV: 3 -0.352833808471E+02 -0.11854E+02 -0.11854E+02 2048 0.409E+01
DAV: 4 -0.353922717810E+02 -0.10889E+00 -0.10889E+00 4096 0.509E+00
DAV: 5 -0.353922884651E+02 -0.16684E-04 -0.16684E-04 2112 0.637E-02 0.926E+00
DAV: 6 -0.340395211624E+02 0.13528E+01 -0.50940E+00 3456 0.118E+01 0.598E+00
DAV: 7 -0.339200774159E+02 0.11944E+00 -0.52715E-01 3648 0.438E+00 0.313E+00
DAV: 8 -0.339132250821E+02 0.68523E-02 -0.79592E-02 3840 0.136E+00 0.369E-01
DAV: 9 -0.339145490253E+02 -0.13239E-02 -0.53002E-03 2752 0.362E-01 0.140E-01
DAV: 10 -0.339151815181E+02 -0.63249E-03 -0.10719E-03 3776 0.120E-01 0.769E-02
DAV: 11 -0.339152437066E+02 -0.62189E-04 -0.10655E-04 3328 0.508E-02 0.225E-02
DAV: 12 -0.339152680791E+02 -0.24372E-04 -0.29439E-05 3136 0.249E-02 0.657E-03
DAV: 13 -0.339152691415E+02 -0.10624E-05 -0.23197E-06 3392 0.555E-03
1 F= -.33915269E+02 E0= -.33915269E+02 d E =-.339153E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.396E-05 g(S)= 0.243E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.243E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.364041127408E+02 -0.24888E+01 -0.54398E+01 2048 0.410E+01 0.101E+01
DAV: 2 -0.343500256437E+02 0.20541E+01 -0.62194E+00 2624 0.136E+01 0.302E+00
DAV: 3 -0.340886573179E+02 0.26137E+00 -0.77712E-01 2304 0.545E+00 0.165E+00
DAV: 4 -0.340670566838E+02 0.21601E-01 -0.49564E-02 3456 0.151E+00 0.997E-01
DAV: 5 -0.340643555623E+02 0.27011E-02 -0.10704E-02 3392 0.666E-01 0.138E-01
DAV: 6 -0.340643556886E+02 -0.12626E-06 -0.74330E-04 2880 0.121E-01 0.676E-02
DAV: 7 -0.340643854171E+02 -0.29729E-04 -0.56160E-05 3520 0.472E-02 0.185E-02
DAV: 8 -0.340643853420E+02 0.75113E-07 -0.99522E-06 3008 0.196E-02
2 F= -.34064385E+02 E0= -.34064385E+02 d E =-.149116E+00
trial-energy change: -0.149116 1 .order -0.144683 -0.243012 -0.046354
step: 1.2027(harm= 1.2357) dis= 0.00021 next Energy= -34.069121 (dE=-0.154E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.341654518816E+02 -0.10107E+00 -0.22819E+00 2304 0.867E+00 0.199E+00
DAV: 2 -0.340814960113E+02 0.83956E-01 -0.23031E-01 2752 0.291E+00 0.642E-01
DAV: 3 -0.340701998688E+02 0.11296E-01 -0.33799E-02 2368 0.112E+00 0.363E-01
DAV: 4 -0.340693497695E+02 0.85010E-03 -0.20076E-03 3456 0.323E-01 0.175E-01
DAV: 5 -0.340693044150E+02 0.45355E-04 -0.33317E-04 3200 0.123E-01 0.270E-02
DAV: 6 -0.340693092373E+02 -0.48223E-05 -0.23452E-05 3200 0.257E-02
3 F= -.34069309E+02 E0= -.34069309E+02 d E =-.154040E+00
curvature: -0.61 expect dE=-0.153E-01 dE for cont linesearch -0.160E-04
trial: gam= 0.09326 g(F)= 0.252E-01 g(S)= 0.334E-04 ort = 0.253E-02 (trialstep = 0.104E+01)
search vector abs. value= 0.278E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.341123860074E+02 -0.43082E-01 -0.33788E+00 2048 0.649E+00 0.113E+00
DAV: 2 -0.340939024325E+02 0.18484E-01 -0.13392E-01 3328 0.200E+00 0.460E-01
DAV: 3 -0.340903599306E+02 0.35425E-02 -0.10282E-02 3264 0.639E-01 0.249E-01
DAV: 4 -0.340900050264E+02 0.35490E-03 -0.12794E-03 3072 0.224E-01 0.126E-01
DAV: 5 -0.340900112574E+02 -0.62310E-05 -0.12607E-04 3008 0.567E-02 0.121E-02
DAV: 6 -0.340900108716E+02 0.38574E-06 -0.10057E-05 3008 0.149E-02
4 F= -.34090011E+02 E0= -.34090011E+02 d E =-.207016E-01
trial-energy change: -0.020702 1 .order -0.020842 -0.026466 -0.015218
step: 2.8046(harm= 2.4485) dis= 0.03985 next Energy= -34.102227 (dE=-0.329E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.341642686637E+02 -0.74257E-01 -0.97307E+00 2048 0.110E+01 0.194E+00
DAV: 2 -0.341102925677E+02 0.53976E-01 -0.39203E-01 3328 0.341E+00 0.816E-01
DAV: 3 -0.341000948668E+02 0.10198E-01 -0.29459E-02 3264 0.110E+00 0.431E-01
DAV: 4 -0.340990088678E+02 0.10860E-02 -0.39669E-03 3072 0.394E-01 0.222E-01
DAV: 5 -0.340989934694E+02 0.15398E-04 -0.37204E-04 3008 0.898E-02 0.210E-02
DAV: 6 -0.340989911717E+02 0.22978E-05 -0.30700E-05 3648 0.243E-02
5 F= -.34098991E+02 E0= -.34098991E+02 d E =-.296819E-01
curvature: -1.25 expect dE=-0.106E-02 dE for cont linesearch -0.868E-03
ZBRENT: interpolating
opt : 2.3974 next Energy= -34.099885 (dE=-0.306E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.341033153655E+02 -0.43219E-02 -0.51703E-01 2048 0.257E+00 0.448E-01
DAV: 2 -0.341005544959E+02 0.27609E-02 -0.20599E-02 3200 0.788E-01 0.196E-01
DAV: 3 -0.340999985997E+02 0.55590E-03 -0.15507E-03 3328 0.247E-01 0.106E-01
DAV: 4 -0.340999233059E+02 0.75294E-04 -0.22522E-04 3136 0.947E-02 0.506E-02
DAV: 5 -0.340999090342E+02 0.14272E-04 -0.19526E-05 2944 0.214E-02 0.462E-03
DAV: 6 -0.340999090450E+02 -0.10786E-07 -0.17291E-06 2560 0.655E-03
6 F= -.34099909E+02 E0= -.34099909E+02 d E =-.305998E-01
curvature: -1.29 expect dE=-0.357E-03 dE for cont linesearch -0.421E-07
trial: gam=-0.01682 g(F)= 0.250E-04 g(S)= 0.252E-03 ort =-0.301E-04 (trialstep = 0.131E+01)
search vector abs. value= 0.286E-03
reached required accuracy - stopping structural energy minimisation