Running VASP on 32 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 32 cores, 1 groups
vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 4 types and 10 ions
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
charge-density read from file: (Cs2AgInCl6)4
magnetization density read from file 1
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.365122887471E+04 0.36512E+04 -0.35298E+04 15225 0.119E+03
DAV: 2 0.295328326652E+04 -0.69795E+03 -0.65205E+03 15225 0.326E+02
DAV: 3 0.281467396602E+04 -0.13861E+03 -0.12901E+03 15225 0.137E+02
DAV: 4 0.278507469566E+04 -0.29599E+02 -0.27903E+02 15225 0.685E+01
DAV: 5 0.277775041090E+04 -0.73243E+01 -0.68934E+01 15225 0.297E+01
gam= 0.000 g(H,U,f)= 0.923E+03 0.588E+03 0.608E+02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 0.223007908476E+04 -0.54767E+03 -0.62903E+03 15225 0.157E+04 0.000E+00
gam= 0.382 g(H,U,f)= 0.273E+03 0.227E+03 0.567E+01 ort(H,U,f) = 0.249E+03 0.354E+03 0.142E+02
DMP: 7 0.172198157231E+04 -0.50810E+03 -0.29650E+03 15225 0.505E+03 0.617E+03
gam= 0.382 g(H,U,f)= 0.143E+03 0.239E+02-0.314E+00 ort(H,U,f) =-0.276E+02 0.810E+02-0.120E+01
DMP: 8 0.156719255241E+04 -0.15479E+03 -0.74615E+02 15225 0.167E+03 0.522E+02
gam= 0.382 g(H,U,f)= 0.601E+02 0.420E+01-0.940E-03 ort(H,U,f) = 0.671E+01 0.109E+02 0.131E-02
DMP: 9 0.153275367983E+04 -0.34439E+02 -0.28422E+02 15225 0.643E+02 0.176E+02
gam= 0.382 g(H,U,f)= 0.171E+02 0.138E+01-0.808E-01 ort(H,U,f) = 0.570E+01 0.404E+01-0.256E+00
DMP: 10 0.151511305525E+04 -0.17641E+02 -0.88067E+01 15225 0.184E+02 0.948E+01
gam= 0.382 g(H,U,f)= 0.787E+01 0.668E+00-0.195E-01 ort(H,U,f) =-0.231E+01 0.188E+01-0.456E-01
DMP: 11 0.150853527151E+04 -0.65778E+01 -0.33340E+01 15225 0.852E+01-0.474E+00
gam= 0.382 g(H,U,f)= 0.322E+01 0.319E+00 0.177E-04 ort(H,U,f) = 0.514E+00 0.911E+00-0.307E-04
DMP: 12 0.150689305256E+04 -0.16422E+01 -0.16343E+01 15225 0.354E+01 0.142E+01
gam= 0.382 g(H,U,f)= 0.125E+01 0.193E+00 0.903E-05 ort(H,U,f) = 0.354E+00 0.429E+00 0.221E-03
DMP: 13 0.150729028431E+04 0.39723E+00 -0.69787E+00 15225 0.145E+01 0.782E+00
gam= 0.382 g(H,U,f)= 0.460E+00 0.906E-01-0.930E-05 ort(H,U,f) = 0.258E+00 0.236E+00 0.787E-04
DMP: 14 0.150801130310E+04 0.72102E+00 -0.29566E+00 15225 0.550E+00 0.495E+00
gam= 0.382 g(H,U,f)= 0.171E+00 0.316E-01 0.180E-04 ort(H,U,f) = 0.618E-01 0.105E+00 0.451E-04
DMP: 15 0.150851545850E+04 0.50416E+00 -0.10645E+00 15225 0.203E+00 0.166E+00
gam= 0.382 g(H,U,f)= 0.820E-01 0.129E-01 0.107E-04 ort(H,U,f) = 0.367E-01 0.423E-01 0.367E-04
DMP: 16 0.150877958218E+04 0.26412E+00 -0.50031E-01 15225 0.949E-01 0.790E-01
gam= 0.382 g(H,U,f)= 0.267E-01 0.529E-02 0.596E-05 ort(H,U,f) = 0.215E-01 0.185E-01 0.178E-04
DMP: 17 0.150886758838E+04 0.88006E-01 -0.18901E-01 15225 0.320E-01 0.400E-01
gam= 0.382 g(H,U,f)= 0.106E-01 0.235E-02 0.320E-05 ort(H,U,f) = 0.426E-02 0.810E-02 0.931E-05
DMP: 18 0.150887616343E+04 0.85751E-02 -0.70687E-02 15225 0.129E-01 0.124E-01
gam= 0.382 g(H,U,f)= 0.506E-02 0.109E-02 0.171E-05 ort(H,U,f) = 0.237E-02 0.363E-02 0.495E-05
DMP: 19 0.150887374523E+04 -0.24182E-02 -0.33776E-02 15225 0.615E-02 0.601E-02
gam= 0.382 g(H,U,f)= 0.194E-02 0.473E-03 0.113E-05 ort(H,U,f) = 0.173E-02 0.159E-02 0.289E-05
DMP: 20 0.150888743574E+04 0.13691E-01 -0.14745E-02 15225 0.242E-02 0.333E-02
gam= 0.382 g(H,U,f)= 0.729E-03 0.226E-03 0.653E-06 ort(H,U,f) = 0.643E-03 0.691E-03 0.180E-05
DMP: 21 0.150891168515E+04 0.24249E-01 -0.58605E-03 15225 0.955E-03 0.134E-02
gam= 0.382 g(H,U,f)= 0.388E-03 0.124E-03 0.383E-06 ort(H,U,f) = 0.296E-03 0.336E-03 0.104E-05
DMP: 22 0.150893526483E+04 0.23580E-01 -0.30162E-03 15225 0.512E-03 0.633E-03
gam= 0.382 g(H,U,f)= 0.187E-03 0.688E-04 0.254E-06 ort(H,U,f) = 0.221E-03 0.182E-03 0.629E-06
DMP: 23 0.150895493816E+04 0.19673E-01 -0.16410E-03 15225 0.256E-03 0.404E-03
gam= 0.382 g(H,U,f)= 0.876E-04 0.370E-04 0.171E-06 ort(H,U,f) = 0.123E-03 0.100E-03 0.404E-06
DMP: 24 0.150897211179E+04 0.17174E-01 -0.84066E-04 15225 0.125E-03 0.224E-03
gam= 0.382 g(H,U,f)= 0.428E-04 0.199E-04 0.112E-06 ort(H,U,f) = 0.683E-04 0.547E-04 0.263E-06
DMP: 25 0.150898727770E+04 0.15166E-01 -0.43943E-04 15225 0.628E-04 0.123E-03
gam= 0.382 g(H,U,f)= 0.178E-04 0.109E-04 0.739E-07 ort(H,U,f) = 0.354E-04 0.299E-04 0.173E-06
DMP: 26 0.150899927902E+04 0.12001E-01 -0.21516E-04 15225 0.288E-04 0.655E-04
gam= 0.382 g(H,U,f)= 0.804E-05 0.599E-05 0.496E-07 ort(H,U,f) = 0.162E-04 0.165E-04 0.115E-06
DMP: 27 0.150900762918E+04 0.83502E-02 -0.10637E-04 15225 0.141E-04 0.328E-04
gam= 0.382 g(H,U,f)= 0.391E-05 0.327E-05 0.339E-07 ort(H,U,f) = 0.813E-05 0.904E-05 0.773E-07
DMP: 28 0.150901316873E+04 0.55395E-02 -0.55220E-05 15225 0.722E-05 0.172E-04
gam= 0.382 g(H,U,f)= 0.194E-05 0.183E-05 0.232E-07 ort(H,U,f) = 0.423E-05 0.500E-05 0.525E-07
DMP: 29 0.150901710821E+04 0.39395E-02 -0.29342E-05 15225 0.379E-05 0.928E-05
gam= 0.382 g(H,U,f)= 0.937E-06 0.105E-05 0.158E-07 ort(H,U,f) = 0.218E-05 0.283E-05 0.357E-07
DMP: 30 0.150902010423E+04 0.29960E-02 -0.15722E-05 15225 0.201E-05 0.504E-05
gam= 0.382 g(H,U,f)= 0.450E-06 0.617E-06 0.108E-07 ort(H,U,f) = 0.108E-05 0.163E-05 0.243E-07
DMP: 31 0.150902235373E+04 0.22495E-02 -0.84887E-06 15225 0.108E-05 0.273E-05
gam= 0.382 g(H,U,f)= 0.215E-06 0.362E-06 0.742E-08 ort(H,U,f) = 0.534E-06 0.949E-06 0.167E-07
DMP: 32 0.150902401082E+04 0.16571E-02 -0.46320E-06 15225 0.585E-06 0.150E-05
gam= 0.382 g(H,U,f)= 0.996E-07 0.211E-06 0.512E-08 ort(H,U,f) = 0.259E-06 0.552E-06 0.115E-07
DMP: 33 0.150902526143E+04 0.12506E-02 -0.25180E-06 15225 0.315E-06 0.822E-06
gam= 0.382 g(H,U,f)= 0.449E-07 0.122E-06 0.355E-08 ort(H,U,f) = 0.122E-06 0.320E-06 0.790E-08
DMP: 34 0.150902621304E+04 0.95161E-03 -0.13683E-06 15225 0.170E-06 0.450E-06
gam= 0.382 g(H,U,f)= 0.202E-07 0.704E-07 0.246E-08 ort(H,U,f) = 0.570E-07 0.185E-06 0.547E-08
DMP: 35 0.150902690182E+04 0.68878E-03 -0.75040E-07 15225 0.930E-07 0.248E-06
gam= 0.382 g(H,U,f)= 0.970E-08 0.409E-07 0.171E-08 ort(H,U,f) = 0.272E-07 0.107E-06 0.379E-08
DMP: 36 0.150902738060E+04 0.47878E-03 -0.42031E-07 15225 0.523E-07 0.138E-06
gam= 0.382 g(H,U,f)= 0.516E-08 0.239E-07 0.119E-08 ort(H,U,f) = 0.138E-07 0.624E-07 0.263E-08
DMP: 37 0.150902772312E+04 0.34252E-03 -0.24112E-07 15225 0.302E-07 0.788E-07
gam= 0.382 g(H,U,f)= 0.293E-08 0.140E-07 0.829E-09 ort(H,U,f) = 0.750E-08 0.365E-07 0.183E-08
DMP: 38 0.150902798108E+04 0.25796E-03 -0.14112E-07 15225 0.178E-07 0.458E-07
gam= 0.382 g(H,U,f)= 0.173E-08 0.832E-08 0.580E-09 ort(H,U,f) = 0.431E-08 0.215E-07 0.128E-08
DMP: 39 0.150902817709E+04 0.19601E-03 -0.83852E-08 15225 0.106E-07 0.271E-07
gam= 0.382 g(H,U,f)= 0.105E-08 0.496E-08 0.406E-09 ort(H,U,f) = 0.257E-08 0.127E-07 0.894E-09
DMP: 40 0.150902832490E+04 0.14781E-03 -0.50411E-08 15225 0.642E-08 0.162E-07
gam= 0.382 g(H,U,f)= 0.641E-09 0.298E-08 0.285E-09 ort(H,U,f) = 0.157E-08 0.758E-08 0.626E-09
DMP: 41 0.150902843652E+04 0.11162E-03 -0.30549E-08 15225 0.390E-08 0.977E-08
gam= 0.382 g(H,U,f)= 0.395E-09 0.180E-08 0.200E-09 ort(H,U,f) = 0.963E-09 0.455E-08 0.439E-09
DMP: 42 0.150902852052E+04 0.83998E-04 -0.18675E-08 15225 0.240E-08 0.595E-08
gam= 0.382 g(H,U,f)= 0.249E-09 0.110E-08 0.141E-09 ort(H,U,f) = 0.601E-09 0.275E-08 0.309E-09
DMP: 43 0.150902858311E+04 0.62590E-04 -0.11560E-08 15225 0.149E-08 0.366E-08
gam= 0.382 g(H,U,f)= 0.161E-09 0.681E-09 0.995E-10 ort(H,U,f) = 0.382E-09 0.169E-08 0.218E-09
DMP: 44 0.150902862977E+04 0.46657E-04 -0.72563E-09 15225 0.941E-09 0.229E-08
gam= 0.382 g(H,U,f)= 0.107E-09 0.426E-09 0.703E-10 ort(H,U,f) = 0.245E-09 0.104E-08 0.154E-09
DMP: 45 0.150902866477E+04 0.35000E-04 -0.46176E-09 15225 0.604E-09 0.144E-08
gam= 0.382 g(H,U,f)= 0.751E-10 0.269E-09 0.497E-10 ort(H,U,f) = 0.158E-09 0.653E-09 0.108E-09
DMP: 46 0.150902869111E+04 0.26340E-04 -0.29812E-09 15225 0.394E-09 0.919E-09
gam= 0.382 g(H,U,f)= 0.553E-10 0.172E-09 0.352E-10 ort(H,U,f) = 0.101E-09 0.413E-09 0.767E-10
DMP: 47 0.150902871091E+04 0.19798E-04 -0.19531E-09 15225 0.263E-09 0.591E-09
gam= 0.382 g(H,U,f)= 0.412E-10 0.111E-09 0.250E-10 ort(H,U,f) = 0.640E-10 0.264E-09 0.543E-10
DMP: 48 0.150902872581E+04 0.14897E-04 -0.12937E-09 15225 0.177E-09 0.382E-09
gam= 0.382 g(H,U,f)= 0.291E-10 0.725E-10 0.177E-10 ort(H,U,f) = 0.417E-10 0.171E-09 0.385E-10
DMP: 49 0.150902873698E+04 0.11173E-04 -0.86034E-10 15225 0.119E-09 0.251E-09
gam= 0.382 g(H,U,f)= 0.188E-10 0.477E-10 0.126E-10 ort(H,U,f) = 0.289E-10 0.111E-09 0.273E-10
DMP: 50 0.150902874536E+04 0.83763E-05 -0.57236E-10 15225 0.791E-10 0.168E-09
final diagonalization
1 F= 0.15090287E+04 E0= 0.15090271E+04 d E =0.506150E-02 mag= 0.0000