./Stage_1/VASP.out output for 261: * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
Status:
finished
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). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for (Slater+PW92), Vosko type interpolation para-ferro
-----------------------------------------------------------------------------
| |
| 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 ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.611409054615E+03 0.61141E+03 -0.44079E+04 512 0.716E+02
DAV: 2 0.287857853420E+02 -0.58262E+03 -0.54145E+03 512 0.146E+02
gam= 0.000 g(H,U,f)= 0.152E+03 0.716E+00 0.726E-02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 3 0.319375026963E+02 0.31517E+01 -0.30472E+02 512 0.152E+03 0.000E+00
gam= 0.519 g(H,U,f)= 0.815E+02 0.689E+00 0.201E-01 ort(H,U,f) = 0.111E+03 0.453E+00 0.121E-01
DMP: 4 0.553571188584E+01 -0.26402E+02 -0.27987E+02 512 0.822E+02 0.111E+03
gam= 0.519 g(H,U,f)= 0.270E+02 0.140E+01 0.569E-01 ort(H,U,f) = 0.733E+02 0.854E+00 0.578E-01
DMP: 5 -0.160623905408E+02 -0.21598E+02 -0.13403E+02 512 0.284E+02 0.742E+02
gam= 0.519 g(H,U,f)= 0.998E+01 0.174E+01 0.523E-01 ort(H,U,f) = 0.225E+02 0.185E+01 0.802E-01
DMP: 6 -0.254150033457E+02 -0.93526E+01 -0.48917E+01 512 0.118E+02 0.244E+02
gam= 0.519 g(H,U,f)= 0.504E+01 0.128E+01 0.167E-01 ort(H,U,f) = 0.499E+01 0.225E+01 0.323E-01
DMP: 7 -0.287315384607E+02 -0.33165E+01 -0.20224E+01 512 0.633E+01 0.727E+01
gam= 0.519 g(H,U,f)= 0.213E+01 0.700E+00-0.228E-02 ort(H,U,f) = 0.368E+00 0.177E+01-0.510E-02
DMP: 8 -0.300277576248E+02 -0.12962E+01 -0.78800E+00 512 0.283E+01 0.214E+01
gam= 0.519 g(H,U,f)= 0.163E+01 0.369E+00-0.971E-03 ort(H,U,f) =-0.475E+00 0.113E+01-0.261E-02
DMP: 9 -0.305193346066E+02 -0.49158E+00 -0.46648E+00 512 0.199E+01 0.650E+00
gam= 0.519 g(H,U,f)= 0.124E+01 0.219E+00-0.461E-04 ort(H,U,f) = 0.464E+00 0.701E+00-0.222E-03
DMP: 10 -0.308831573220E+02 -0.36382E+00 -0.41371E+00 512 0.146E+01 0.116E+01
gam= 0.519 g(H,U,f)= 0.632E+00 0.143E+00 0.533E-04 ort(H,U,f) = 0.806E+00 0.463E+00 0.131E-03
DMP: 11 -0.312228497060E+02 -0.33969E+00 -0.28683E+00 512 0.775E+00 0.127E+01
gam= 0.519 g(H,U,f)= 0.267E+00 0.960E-01 0.530E-04 ort(H,U,f) = 0.490E+00 0.315E+00 0.159E-03
DMP: 12 -0.314494120417E+02 -0.22656E+00 -0.15634E+00 512 0.363E+00 0.805E+00
gam= 0.519 g(H,U,f)= 0.140E+00 0.623E-01 0.426E-04 ort(H,U,f) = 0.215E+00 0.212E+00 0.138E-03
DMP: 13 -0.315715343265E+02 -0.12212E+00 -0.84896E-01 512 0.202E+00 0.428E+00
gam= 0.519 g(H,U,f)= 0.726E-01 0.378E-01 0.320E-04 ort(H,U,f) = 0.109E+00 0.137E+00 0.108E-03
DMP: 14 -0.316391487395E+02 -0.67614E-01 -0.47713E-01 512 0.110E+00 0.247E+00
gam= 0.519 g(H,U,f)= 0.291E-01 0.221E-01 0.229E-04 ort(H,U,f) = 0.490E-01 0.845E-01 0.796E-04
DMP: 15 -0.316765880162E+02 -0.37439E-01 -0.24115E-01 512 0.512E-01 0.134E+00
gam= 0.519 g(H,U,f)= 0.150E-01 0.130E-01 0.157E-04 ort(H,U,f) = 0.140E-01 0.504E-01 0.557E-04
DMP: 16 -0.316951986255E+02 -0.18611E-01 -0.12298E-01 512 0.280E-01 0.645E-01
gam= 0.519 g(H,U,f)= 0.107E-01 0.771E-02 0.104E-04 ort(H,U,f) = 0.680E-02 0.301E-01 0.375E-04
DMP: 17 -0.317050881774E+02 -0.98896E-02 -0.75142E-02 512 0.184E-01 0.369E-01
gam= 0.519 g(H,U,f)= 0.586E-02 0.445E-02 0.672E-05 ort(H,U,f) = 0.658E-02 0.179E-01 0.246E-04
DMP: 18 -0.317113111099E+02 -0.62229E-02 -0.46088E-02 512 0.103E-01 0.245E-01
gam= 0.519 g(H,U,f)= 0.264E-02 0.253E-02 0.428E-05 ort(H,U,f) = 0.408E-02 0.104E-01 0.158E-04
DMP: 19 -0.317150713142E+02 -0.37602E-02 -0.25454E-02 512 0.517E-02 0.145E-01
gam= 0.519 g(H,U,f)= 0.146E-02 0.144E-02 0.271E-05 ort(H,U,f) = 0.193E-02 0.601E-02 0.100E-04
DMP: 20 -0.317171360336E+02 -0.20647E-02 -0.14056E-02 512 0.290E-02 0.794E-02
gam= 0.519 g(H,U,f)= 0.895E-03 0.817E-03 0.171E-05 ort(H,U,f) = 0.116E-02 0.343E-02 0.634E-05
DMP: 21 -0.317182977048E+02 -0.11617E-02 -0.82092E-03 512 0.171E-02 0.460E-02
gam= 0.519 g(H,U,f)= 0.444E-03 0.450E-03 0.108E-05 ort(H,U,f) = 0.764E-03 0.194E-02 0.399E-05
DMP: 22 -0.317189793395E+02 -0.68163E-03 -0.46073E-03 512 0.896E-03 0.271E-02
gam= 0.519 g(H,U,f)= 0.211E-03 0.246E-03 0.681E-06 ort(H,U,f) = 0.387E-03 0.108E-02 0.251E-05
DMP: 23 -0.317193575769E+02 -0.37824E-03 -0.24424E-03 512 0.458E-03 0.147E-02
gam= 0.519 g(H,U,f)= 0.131E-03 0.136E-03 0.431E-06 ort(H,U,f) = 0.193E-03 0.596E-03 0.158E-05
DMP: 24 -0.317195595178E+02 -0.20194E-03 -0.13575E-03 512 0.268E-03 0.791E-03
gam= 0.519 g(H,U,f)= 0.806E-04 0.753E-04 0.273E-06 ort(H,U,f) = 0.131E-03 0.329E-03 0.997E-06
DMP: 25 -0.317196737720E+02 -0.11425E-03 -0.79204E-04 512 0.156E-03 0.462E-03
gam= 0.519 g(H,U,f)= 0.409E-04 0.409E-04 0.174E-06 ort(H,U,f) = 0.862E-04 0.181E-03 0.631E-06
DMP: 26 -0.317197400573E+02 -0.66285E-04 -0.44273E-04 512 0.820E-04 0.268E-03
gam= 0.519 g(H,U,f)= 0.222E-04 0.221E-04 0.112E-06 ort(H,U,f) = 0.473E-04 0.991E-04 0.401E-06
DMP: 27 -0.317197766552E+02 -0.36598E-04 -0.24121E-04 512 0.443E-04 0.147E-03
gam= 0.519 g(H,U,f)= 0.144E-04 0.120E-04 0.717E-07 ort(H,U,f) = 0.275E-04 0.539E-04 0.256E-06
DMP: 28 -0.317197967624E+02 -0.20107E-04 -0.13787E-04 512 0.265E-04 0.817E-04
gam= 0.519 g(H,U,f)= 0.903E-05 0.649E-05 0.463E-07 ort(H,U,f) = 0.186E-04 0.293E-04 0.164E-06
DMP: 29 -0.317198084594E+02 -0.11697E-04 -0.81072E-05 512 0.156E-04 0.481E-04
gam= 0.519 g(H,U,f)= 0.535E-05 0.347E-05 0.301E-07 ort(H,U,f) = 0.122E-04 0.159E-04 0.106E-06
DMP: 30 -0.317198153668E+02 -0.69074E-05 -0.46995E-05 512 0.885E-05 0.282E-04
final diagonalization
1 F= -.31719815E+02 E0= -.31720989E+02 d E =0.352033E-02 mag= -0.0002