./Stage_1/VASP.out output for 264: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
Status:
finished
Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp5.4.4/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
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR Cs In Ag Cl
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= 4 - approx SQRT( number of cores) |
| 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 !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The number of bands has been changed from the values supplied |
| in the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 75 now NBANDS = 128 |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.236198391116E+05 0.23620E+05 -0.28627E+04 512 0.458E+02
DAV: 2 0.234093673394E+05 -0.21047E+03 -0.19916E+03 512 0.924E+01
DAV: 3 0.233830719998E+05 -0.26295E+02 -0.25738E+02 512 0.340E+01
DAV: 4 0.233794571277E+05 -0.36149E+01 -0.36039E+01 512 0.117E+01
DAV: 5 0.233794160416E+05 -0.41086E-01 -0.40997E-01 512 0.110E+00
gam= 0.000 g(H,U,f)= 0.396E+03 0.637E+03 0.264E+02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 0.240349280346E+05 0.65551E+03 -0.42384E+03 512 0.106E+04 0.000E+00
gam= 0.382 g(H,U,f)= 0.252E+03 0.530E+03 0.580E+02 ort(H,U,f) = 0.279E+03 0.602E+03 0.714E+02
DMP: 7 0.236299861641E+05 -0.40494E+03 -0.48179E+03 512 0.841E+03 0.952E+03
gam= 0.382 g(H,U,f)= 0.669E+02 0.105E+03-0.132E+00 ort(H,U,f) = 0.354E+01 0.280E+03-0.384E+00
DMP: 8 0.234349893983E+05 -0.19500E+03 -0.11181E+03 512 0.171E+03 0.283E+03
gam= 0.382 g(H,U,f)= 0.728E+02 0.108E+02-0.494E-02 ort(H,U,f) =-0.335E+02 0.387E+02-0.785E-02
DMP: 9 0.234823961568E+05 0.47407E+02 -0.34255E+02 512 0.836E+02 0.521E+01
gam= 0.382 g(H,U,f)= 0.308E+02 0.335E+01-0.290E-02 ort(H,U,f) = 0.221E+02 0.417E+01 0.272E-02
DMP: 10 0.234956128905E+05 0.13217E+02 -0.17666E+02 512 0.341E+02 0.263E+02
gam= 0.382 g(H,U,f)= 0.626E+01 0.111E+01-0.184E-03 ort(H,U,f) = 0.537E+01 0.340E+01-0.316E-03
DMP: 11 0.234781590535E+05 -0.17454E+02 -0.42923E+01 512 0.738E+01 0.878E+01
gam= 0.382 g(H,U,f)= 0.430E+01 0.730E+00-0.123E-04 ort(H,U,f) =-0.202E+01 0.181E+01 0.904E-04
DMP: 12 0.234672679403E+05 -0.10891E+02 -0.19776E+01 512 0.503E+01-0.217E+00
gam= 0.382 g(H,U,f)= 0.234E+01 0.431E+00-0.245E-04 ort(H,U,f) = 0.101E+01 0.981E+00 0.144E-04
DMP: 13 0.234672758302E+05 0.78899E-02 -0.14119E+01 512 0.277E+01 0.199E+01
gam= 0.382 g(H,U,f)= 0.601E+00 0.160E+00 0.137E-06 ort(H,U,f) = 0.806E+00 0.462E+00-0.395E-05
DMP: 14 0.234727855543E+05 0.55097E+01 -0.49815E+00 512 0.761E+00 0.127E+01
gam= 0.382 g(H,U,f)= 0.191E+00 0.445E-01 0.503E-06 ort(H,U,f) = 0.597E-01 0.161E+00 0.703E-05
DMP: 15 0.234780455892E+05 0.52600E+01 -0.12787E+00 512 0.236E+00 0.220E+00
gam= 0.382 g(H,U,f)= 0.118E+00 0.140E-01 0.712E-07 ort(H,U,f) = 0.635E-03 0.475E-01 0.253E-05
DMP: 16 0.234806445892E+05 0.25990E+01 -0.60131E-01 512 0.132E+00 0.481E-01
gam= 0.382 g(H,U,f)= 0.509E-01 0.558E-02 0.414E-06 ort(H,U,f) = 0.361E-01 0.175E-01 0.112E-05
DMP: 17 0.234811660174E+05 0.52143E+00 -0.30800E-01 512 0.565E-01 0.536E-01
gam= 0.382 g(H,U,f)= 0.147E-01 0.253E-02-0.817E-07 ort(H,U,f) = 0.159E-01 0.805E-02 0.710E-06
DMP: 18 0.234809257814E+05 -0.24024E+00 -0.10568E-01 512 0.173E-01 0.240E-01
gam= 0.382 g(H,U,f)= 0.586E-02 0.182E-02-0.244E-06 ort(H,U,f) = 0.169E-02 0.412E-02 0.381E-07
DMP: 19 0.234807253182E+05 -0.20046E+00 -0.39558E-02 512 0.767E-02 0.580E-02
gam= 0.382 g(H,U,f)= 0.328E-02 0.148E-02-0.163E-06 ort(H,U,f) = 0.104E-02 0.276E-02-0.202E-06
DMP: 20 0.234807759827E+05 0.50665E-01 -0.24856E-02 512 0.476E-02 0.380E-02
gam= 0.382 g(H,U,f)= 0.133E-02 0.950E-03-0.996E-07 ort(H,U,f) = 0.123E-02 0.198E-02-0.194E-06
DMP: 21 0.234809915222E+05 0.21554E+00 -0.14017E-02 512 0.228E-02 0.321E-02
gam= 0.382 g(H,U,f)= 0.468E-03 0.506E-03-0.646E-07 ort(H,U,f) = 0.485E-03 0.123E-02-0.143E-06
DMP: 22 0.234812346407E+05 0.24312E+00 -0.65200E-03 512 0.974E-03 0.172E-02
gam= 0.382 g(H,U,f)= 0.244E-03 0.251E-03-0.348E-07 ort(H,U,f) = 0.168E-03 0.682E-03-0.887E-07
DMP: 23 0.234814223408E+05 0.18770E+00 -0.32799E-03 512 0.495E-03 0.850E-03
gam= 0.382 g(H,U,f)= 0.131E-03 0.127E-03-0.116E-07 ort(H,U,f) = 0.132E-03 0.363E-03-0.412E-07
DMP: 24 0.234815347242E+05 0.11238E+00 -0.17888E-03 512 0.258E-03 0.494E-03
gam= 0.382 g(H,U,f)= 0.521E-04 0.694E-04-0.288E-09 ort(H,U,f) = 0.835E-04 0.195E-03-0.112E-07
DMP: 25 0.234815929297E+05 0.58206E-01 -0.91203E-04 512 0.122E-03 0.279E-03
gam= 0.382 g(H,U,f)= 0.190E-04 0.412E-04 0.246E-08 ort(H,U,f) = 0.339E-04 0.110E-03 0.764E-09
DMP: 26 0.234816272232E+05 0.34293E-01 -0.46119E-04 512 0.602E-04 0.144E-03
gam= 0.382 g(H,U,f)= 0.887E-05 0.251E-04 0.217E-08 ort(H,U,f) = 0.133E-04 0.648E-04 0.316E-08
DMP: 27 0.234816567631E+05 0.29540E-01 -0.25538E-04 512 0.340E-04 0.782E-04
gam= 0.382 g(H,U,f)= 0.451E-05 0.151E-04 0.146E-08 ort(H,U,f) = 0.728E-05 0.386E-04 0.278E-08
DMP: 28 0.234816860318E+05 0.29269E-01 -0.14857E-04 512 0.196E-04 0.459E-04
gam= 0.382 g(H,U,f)= 0.224E-05 0.888E-05 0.976E-09 ort(H,U,f) = 0.421E-05 0.229E-04 0.206E-08
DMP: 29 0.234817120857E+05 0.26054E-01 -0.85838E-05 512 0.111E-04 0.271E-04
gam= 0.382 g(H,U,f)= 0.123E-05 0.515E-05 0.699E-09 ort(H,U,f) = 0.237E-05 0.134E-04 0.150E-08
DMP: 30 0.234817323307E+05 0.20245E-01 -0.49654E-05 512 0.639E-05 0.158E-04
gam= 0.382 g(H,U,f)= 0.719E-06 0.300E-05 0.509E-09 ort(H,U,f) = 0.140E-05 0.784E-05 0.109E-08
DMP: 31 0.234817469161E+05 0.14585E-01 -0.29019E-05 512 0.372E-05 0.924E-05
gam= 0.382 g(H,U,f)= 0.389E-06 0.175E-05 0.360E-09 ort(H,U,f) = 0.828E-06 0.458E-05 0.783E-09
DMP: 32 0.234817575100E+05 0.10594E-01 -0.16840E-05 512 0.214E-05 0.541E-05
gam= 0.382 g(H,U,f)= 0.186E-06 0.103E-05 0.248E-09 ort(H,U,f) = 0.449E-06 0.268E-05 0.548E-09
DMP: 33 0.234817655768E+05 0.80668E-02 -0.96419E-06 512 0.121E-05 0.313E-05
gam= 0.382 g(H,U,f)= 0.859E-07 0.597E-06 0.172E-09 ort(H,U,f) = 0.222E-06 0.156E-05 0.381E-09
DMP: 34 0.234817718515E+05 0.62747E-02 -0.54604E-06 512 0.683E-06 0.179E-05
gam= 0.382 g(H,U,f)= 0.411E-07 0.344E-06 0.121E-09 ort(H,U,f) = 0.109E-06 0.907E-06 0.266E-09
DMP: 35 0.234817767075E+05 0.48560E-02 -0.30958E-06 512 0.386E-06 0.102E-05
gam= 0.382 g(H,U,f)= 0.213E-07 0.197E-06 0.853E-10 ort(H,U,f) = 0.548E-07 0.522E-06 0.187E-09
DMP: 36 0.234817804460E+05 0.37385E-02 -0.17556E-06 512 0.218E-06 0.577E-06
gam= 0.382 g(H,U,f)= 0.114E-07 0.114E-06 0.602E-10 ort(H,U,f) = 0.287E-07 0.301E-06 0.132E-09
DMP: 37 0.234817832874E+05 0.28414E-02 -0.10060E-06 512 0.125E-06 0.330E-06
gam= 0.382 g(H,U,f)= 0.610E-08 0.663E-07 0.422E-10 ort(H,U,f) = 0.153E-07 0.175E-06 0.928E-10
DMP: 38 0.234817854232E+05 0.21359E-02 -0.58023E-07 512 0.724E-07 0.190E-06
gam= 0.382 g(H,U,f)= 0.324E-08 0.386E-07 0.296E-10 ort(H,U,f) = 0.822E-08 0.102E-06 0.651E-10
DMP: 39 0.234817870358E+05 0.16125E-02 -0.33551E-07 512 0.419E-07 0.110E-06
gam= 0.382 g(H,U,f)= 0.184E-08 0.224E-07 0.208E-10 ort(H,U,f) = 0.446E-08 0.590E-07 0.457E-10
DMP: 40 0.234817882733E+05 0.12376E-02 -0.19405E-07 512 0.243E-07 0.635E-07
gam= 0.382 g(H,U,f)= 0.104E-08 0.129E-07 0.146E-10 ort(H,U,f) = 0.246E-08 0.341E-07 0.321E-10
DMP: 41 0.234817892221E+05 0.94874E-03 -0.11175E-07 512 0.140E-07 0.366E-07
gam= 0.382 g(H,U,f)= 0.605E-09 0.743E-08 0.102E-10 ort(H,U,f) = 0.137E-08 0.197E-07 0.224E-10
DMP: 42 0.234817899392E+05 0.71708E-03 -0.64345E-08 512 0.804E-08 0.211E-07
gam= 0.382 g(H,U,f)= 0.334E-09 0.436E-08 0.713E-11 ort(H,U,f) = 0.775E-09 0.114E-07 0.157E-10
DMP: 43 0.234817904791E+05 0.53994E-03 -0.37489E-08 512 0.470E-08 0.122E-07
gam= 0.382 g(H,U,f)= 0.186E-09 0.256E-08 0.499E-11 ort(H,U,f) = 0.441E-09 0.668E-08 0.110E-10
DMP: 44 0.234817908909E+05 0.41181E-03 -0.21885E-08 512 0.275E-08 0.714E-08
gam= 0.382 g(H,U,f)= 0.104E-09 0.150E-08 0.349E-11 ort(H,U,f) = 0.250E-09 0.391E-08 0.768E-11
DMP: 45 0.234817912075E+05 0.31657E-03 -0.12784E-08 512 0.160E-08 0.417E-08
gam= 0.382 g(H,U,f)= 0.593E-10 0.877E-09 0.244E-11 ort(H,U,f) = 0.140E-09 0.229E-08 0.538E-11
DMP: 46 0.234817914478E+05 0.24037E-03 -0.74752E-09 512 0.939E-09 0.243E-08
gam= 0.382 g(H,U,f)= 0.356E-10 0.514E-09 0.171E-11 ort(H,U,f) = 0.770E-10 0.134E-08 0.377E-11
DMP: 47 0.234817916324E+05 0.18455E-03 -0.43777E-09 512 0.551E-09 0.142E-08
gam= 0.382 g(H,U,f)= 0.243E-10 0.302E-09 0.120E-11 ort(H,U,f) = 0.418E-10 0.786E-09 0.264E-11
DMP: 48 0.234817917714E+05 0.13902E-03 -0.25780E-09 512 0.327E-09 0.831E-09
gam= 0.382 g(H,U,f)= 0.175E-10 0.177E-09 0.843E-12 ort(H,U,f) = 0.204E-10 0.461E-09 0.185E-11
DMP: 49 0.234817918814E+05 0.10998E-03 -0.15208E-09 512 0.196E-09 0.484E-09
gam= 0.382 g(H,U,f)= 0.150E-10 0.104E-09 0.592E-12 ort(H,U,f) = 0.943E-11 0.271E-09 0.130E-11
DMP: 50 0.234817919589E+05 0.77518E-04 -0.91068E-10 512 0.120E-09 0.282E-09
gam= 0.382 g(H,U,f)= 0.116E-10 0.612E-10 0.416E-12 ort(H,U,f) = 0.183E-11 0.159E-09 0.913E-12
DMP: 51 0.234817920288E+05 0.69862E-04 -0.54025E-10 512 0.732E-10 0.162E-09
gam= 0.382 g(H,U,f)= 0.359E-10 0.358E-10 0.292E-12 ort(H,U,f) =-0.648E-12 0.923E-10 0.641E-12
DMP: 52 0.234817920684E+05 0.39675E-04 -0.42916E-10 512 0.720E-10 0.923E-10
gam= 0.382 g(H,U,f)= 0.695E-10 0.211E-10 0.206E-12 ort(H,U,f) =-0.328E-10 0.535E-10 0.451E-12
DMP: 53 0.234817921128E+05 0.44390E-04 -0.39585E-10 512 0.909E-10 0.212E-10
gam= 0.382 g(H,U,f)= 0.127E-09 0.115E-10 0.145E-12 ort(H,U,f) =-0.494E-10 0.278E-10 0.318E-12
DMP: 54 0.234817921351E+05 0.22298E-04 -0.52337E-10 512 0.139E-09-0.213E-10
gam= 0.382 g(H,U,f)= 0.136E-09 0.793E-11 0.103E-12 ort(H,U,f) =-0.112E-09 0.174E-10 0.224E-12
DMP: 55 0.234817921575E+05 0.22369E-04 -0.43301E-10 512 0.144E-09-0.942E-10
gam= 0.382 g(H,U,f)= 0.724E-10 0.430E-11 0.718E-13 ort(H,U,f) =-0.676E-10 0.895E-11 0.157E-12
DMP: 56 0.234817921734E+05 0.15949E-04 -0.21767E-10 512 0.768E-10-0.585E-10
gam= 0.382 g(H,U,f)= 0.199E-10 0.261E-11 0.511E-13 ort(H,U,f) =-0.115E-11 0.559E-11 0.111E-12
DMP: 57 0.234817921837E+05 0.10293E-04 -0.97312E-11 512 0.226E-10 0.455E-11
gam= 0.382 g(H,U,f)= 0.104E-09 0.275E-11 0.362E-13 ort(H,U,f) =-0.386E-10 0.285E-11 0.788E-13
DMP: 58 0.234817921924E+05 0.86544E-05 -0.37378E-10 512 0.107E-09-0.356E-10
final diagonalization
1 F= 0.23481792E+05 E0= 0.23481791E+05 d E =0.450425E-02 mag= -0.0000