Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/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
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
-----------------------------------------------------------------------------
| |
| 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 0.328274911327E+04 0.32827E+04 -0.45012E+04 512 0.755E+02
DAV: 2 0.289466835285E+04 -0.38808E+03 -0.36838E+03 512 0.142E+02
DAV: 3 0.284324806967E+04 -0.51420E+02 -0.49620E+02 512 0.564E+01
DAV: 4 0.283464568981E+04 -0.86024E+01 -0.84707E+01 512 0.213E+01
DAV: 5 0.283430290931E+04 -0.34278E+00 -0.33924E+00 512 0.442E+00
gam= 0.000 g(H,U,f)= 0.326E+03 0.898E+03 0.743E+02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 0.206262674204E+04 -0.77168E+03 -0.51942E+03 512 0.130E+04 0.000E+00
gam= 0.382 g(H,U,f)= 0.111E+03 0.207E+03 0.263E+02 ort(H,U,f) = 0.124E+03 0.361E+03 0.561E+02
DMP: 7 0.166133576411E+04 -0.40129E+03 -0.22001E+03 512 0.343E+03 0.541E+03
gam= 0.382 g(H,U,f)= 0.560E+02 0.258E+02 0.363E-15 ort(H,U,f) =-0.864E+00 0.792E+02 0.101E-14
DMP: 8 0.154289677365E+04 -0.11844E+03 -0.44691E+02 512 0.818E+02 0.783E+02
gam= 0.382 g(H,U,f)= 0.275E+02 0.734E+01 0.126E-15 ort(H,U,f) = 0.436E+01 0.104E+02 0.164E-15
DMP: 9 0.151964433526E+04 -0.23252E+02 -0.16191E+02 512 0.348E+02 0.148E+02
gam= 0.382 g(H,U,f)= 0.973E+01 0.279E+01 0.225E-13 ort(H,U,f) = 0.591E+01 0.503E+01-0.187E-13
DMP: 10 0.151050668019E+04 -0.91377E+01 -0.66783E+01 512 0.125E+02 0.109E+02
gam= 0.382 g(H,U,f)= 0.359E+01 0.991E+00 0.318E-20 ort(H,U,f) = 0.195E+00 0.266E+01 0.915E-20
DMP: 11 0.150737453880E+04 -0.31321E+01 -0.22676E+01 512 0.458E+01 0.285E+01
gam= 0.382 g(H,U,f)= 0.220E+01 0.550E+00 0.277E-21 ort(H,U,f) = 0.395E+00 0.133E+01 0.923E-21
DMP: 12 0.150702964206E+04 -0.34490E+00 -0.13620E+01 512 0.275E+01 0.172E+01
gam= 0.382 g(H,U,f)= 0.754E+00 0.280E+00 0.140E-12 ort(H,U,f) = 0.664E+00 0.724E+00 0.474E-12
DMP: 13 0.150734251644E+04 0.31287E+00 -0.62589E+00 512 0.103E+01 0.139E+01
gam= 0.382 g(H,U,f)= 0.259E+00 0.126E+00 0.799E-12 ort(H,U,f) = 0.175E+00 0.356E+00 0.288E-11
DMP: 14 0.150786729871E+04 0.52478E+00 -0.23497E+00 512 0.385E+00 0.531E+00
gam= 0.382 g(H,U,f)= 0.107E+00 0.483E-01 0.505E-14 ort(H,U,f) = 0.412E-01 0.156E+00 0.118E-13
DMP: 15 0.150825186308E+04 0.38456E+00 -0.92451E-01 512 0.156E+00 0.198E+00
gam= 0.382 g(H,U,f)= 0.488E-01 0.170E-01 0.190E-20 ort(H,U,f) = 0.221E-01 0.610E-01 0.146E-19
DMP: 16 0.150847411381E+04 0.22225E+00 -0.39011E-01 512 0.658E-01 0.831E-01
gam= 0.382 g(H,U,f)= 0.189E-01 0.698E-02 0.480E-14 ort(H,U,f) = 0.152E-01 0.235E-01 0.221E-12
DMP: 17 0.150859610616E+04 0.12199E+00 -0.16262E-01 512 0.259E-01 0.387E-01
gam= 0.382 g(H,U,f)= 0.677E-02 0.377E-02 0.255E-16 ort(H,U,f) = 0.509E-02 0.106E-01-0.188E-15
DMP: 18 0.150866117546E+04 0.65069E-01 -0.66075E-02 512 0.105E-01 0.157E-01
gam= 0.382 g(H,U,f)= 0.329E-02 0.241E-02 0.336E-15 ort(H,U,f) = 0.172E-02 0.582E-02-0.532E-15
DMP: 19 0.150870221416E+04 0.41039E-01 -0.34305E-02 512 0.570E-02 0.754E-02
gam= 0.382 g(H,U,f)= 0.159E-02 0.152E-02 0.173E-15 ort(H,U,f) = 0.126E-02 0.356E-02 0.771E-16
DMP: 20 0.150874587994E+04 0.43666E-01 -0.19820E-02 512 0.311E-02 0.482E-02
gam= 0.382 g(H,U,f)= 0.728E-03 0.891E-03 0.273E-15 ort(H,U,f) = 0.791E-03 0.217E-02 0.333E-15
DMP: 21 0.150880022357E+04 0.54344E-01 -0.11000E-02 512 0.162E-02 0.296E-02
gam= 0.382 g(H,U,f)= 0.336E-03 0.493E-03 0.621E-17 ort(H,U,f) = 0.423E-03 0.126E-02 0.943E-17
DMP: 22 0.150885631481E+04 0.56091E-01 -0.58920E-03 512 0.829E-03 0.169E-02
gam= 0.382 g(H,U,f)= 0.167E-03 0.272E-03 0.328E-16 ort(H,U,f) = 0.226E-03 0.716E-03 0.584E-16
DMP: 23 0.150890298586E+04 0.46671E-01 -0.31937E-03 512 0.439E-03 0.941E-03
gam= 0.382 g(H,U,f)= 0.772E-04 0.154E-03 0.189E-15 ort(H,U,f) = 0.128E-03 0.407E-03 0.399E-15
DMP: 24 0.150893643024E+04 0.33444E-01 -0.17421E-03 512 0.231E-03 0.535E-03
gam= 0.382 g(H,U,f)= 0.309E-04 0.910E-04 0.943E-15 ort(H,U,f) = 0.620E-04 0.236E-03 0.233E-14
DMP: 25 0.150895907155E+04 0.22641E-01 -0.94258E-04 512 0.122E-03 0.298E-03
gam= 0.382 g(H,U,f)= 0.138E-04 0.558E-04 0.390E-14 ort(H,U,f) = 0.268E-04 0.141E-03 0.106E-13
DMP: 26 0.150897509015E+04 0.16019E-01 -0.53437E-04 512 0.696E-04 0.168E-03
gam= 0.382 g(H,U,f)= 0.685E-05 0.347E-04 0.410E-17 ort(H,U,f) = 0.134E-04 0.861E-04 0.679E-17
DMP: 27 0.150898717356E+04 0.12083E-01 -0.31833E-04 512 0.416E-04 0.995E-04
gam= 0.382 g(H,U,f)= 0.341E-05 0.216E-04 0.215E-16 ort(H,U,f) = 0.729E-05 0.533E-04 0.371E-16
DMP: 28 0.150899639007E+04 0.92165E-02 -0.19273E-04 512 0.251E-04 0.606E-04
gam= 0.382 g(H,U,f)= 0.180E-05 0.135E-04 0.953E-16 ort(H,U,f) = 0.398E-05 0.331E-04 0.172E-15
DMP: 29 0.150900333986E+04 0.69498E-02 -0.11787E-04 512 0.153E-04 0.371E-04
gam= 0.382 g(H,U,f)= 0.104E-05 0.846E-05 0.109E-27 ort(H,U,f) = 0.225E-05 0.207E-04 0.284E-27
DMP: 30 0.150900862274E+04 0.52829E-02 -0.72998E-05 512 0.950E-05 0.229E-04
gam= 0.382 g(H,U,f)= 0.606E-06 0.532E-05 0.645E-27 ort(H,U,f) = 0.133E-05 0.129E-04 0.170E-26
DMP: 31 0.150901271220E+04 0.40895E-02 -0.45486E-05 512 0.592E-05 0.143E-04
gam= 0.382 g(H,U,f)= 0.330E-06 0.335E-05 0.198E-26 ort(H,U,f) = 0.778E-06 0.813E-05 0.527E-26
DMP: 32 0.150901587726E+04 0.31651E-02 -0.28343E-05 512 0.368E-05 0.891E-05
gam= 0.382 g(H,U,f)= 0.177E-06 0.213E-05 0.574E-26 ort(H,U,f) = 0.439E-06 0.513E-05 0.153E-25
DMP: 33 0.150901828985E+04 0.24126E-02 -0.17719E-05 512 0.230E-05 0.557E-05
gam= 0.382 g(H,U,f)= 0.978E-07 0.135E-05 0.158E-25 ort(H,U,f) = 0.247E-06 0.325E-05 0.420E-25
DMP: 34 0.150902011473E+04 0.18249E-02 -0.11159E-05 512 0.145E-05 0.350E-05
gam= 0.382 g(H,U,f)= 0.567E-07 0.868E-06 0.411E-25 ort(H,U,f) = 0.143E-06 0.208E-05 0.109E-24
DMP: 35 0.150902149783E+04 0.13831E-02 -0.70885E-06 512 0.925E-06 0.222E-05
gam= 0.382 g(H,U,f)= 0.345E-07 0.559E-06 0.102E-24 ort(H,U,f) = 0.854E-07 0.133E-05 0.269E-24
DMP: 36 0.150902254874E+04 0.10509E-02 -0.45384E-06 512 0.594E-06 0.142E-05
gam= 0.382 g(H,U,f)= 0.215E-07 0.362E-06 0.241E-24 ort(H,U,f) = 0.524E-07 0.858E-06 0.637E-24
DMP: 37 0.150902335166E+04 0.80292E-03 -0.29240E-06 512 0.383E-06 0.910E-06
gam= 0.382 g(H,U,f)= 0.134E-07 0.235E-06 0.551E-24 ort(H,U,f) = 0.326E-07 0.555E-06 0.145E-23
DMP: 38 0.150902396971E+04 0.61805E-03 -0.18924E-06 512 0.249E-06 0.588E-06
gam= 0.382 g(H,U,f)= 0.836E-08 0.153E-06 0.122E-23 ort(H,U,f) = 0.204E-07 0.361E-06 0.321E-23
DMP: 39 0.150902444392E+04 0.47420E-03 -0.12297E-06 512 0.162E-06 0.381E-06
gam= 0.382 g(H,U,f)= 0.530E-08 0.100E-06 0.261E-23 ort(H,U,f) = 0.128E-07 0.235E-06 0.686E-23
DMP: 40 0.150902480603E+04 0.36211E-03 -0.80243E-07 512 0.106E-06 0.248E-06
gam= 0.382 g(H,U,f)= 0.339E-08 0.660E-07 0.544E-23 ort(H,U,f) = 0.817E-08 0.154E-06 0.142E-22
DMP: 41 0.150902508387E+04 0.27784E-03 -0.52570E-07 512 0.694E-07 0.162E-06
gam= 0.382 g(H,U,f)= 0.223E-08 0.435E-07 0.110E-22 ort(H,U,f) = 0.522E-08 0.101E-06 0.287E-22
DMP: 42 0.150902529710E+04 0.21323E-03 -0.34583E-07 512 0.458E-07 0.107E-06
gam= 0.382 g(H,U,f)= 0.164E-08 0.288E-07 0.217E-22 ort(H,U,f) = 0.329E-08 0.668E-07 0.563E-22
DMP: 43 0.150902546085E+04 0.16376E-03 -0.22879E-07 512 0.304E-07 0.701E-07
gam= 0.382 g(H,U,f)= 0.158E-08 0.191E-07 0.414E-22 ort(H,U,f) = 0.187E-08 0.442E-07 0.107E-21
DMP: 44 0.150902558695E+04 0.12610E-03 -0.15297E-07 512 0.207E-07 0.460E-07
gam= 0.382 g(H,U,f)= 0.199E-08 0.127E-07 0.769E-22 ort(H,U,f) = 0.654E-09 0.293E-07 0.199E-21
DMP: 45 0.150902568395E+04 0.97002E-04 -0.10442E-07 512 0.147E-07 0.299E-07
gam= 0.382 g(H,U,f)= 0.245E-08 0.844E-08 0.138E-21 ort(H,U,f) =-0.397E-09 0.195E-07 0.357E-21
DMP: 46 0.150902575904E+04 0.75090E-04 -0.72657E-08 512 0.109E-07 0.191E-07
gam= 0.382 g(H,U,f)= 0.240E-08 0.563E-08 0.241E-21 ort(H,U,f) =-0.965E-09 0.130E-07 0.622E-21
DMP: 47 0.150902581699E+04 0.57944E-04 -0.50466E-08 512 0.804E-08 0.120E-07
gam= 0.382 g(H,U,f)= 0.178E-08 0.376E-08 0.406E-21 ort(H,U,f) =-0.912E-09 0.864E-08 0.105E-20
DMP: 48 0.150902586182E+04 0.44832E-04 -0.33972E-08 512 0.554E-08 0.773E-08
gam= 0.382 g(H,U,f)= 0.103E-08 0.252E-08 0.511E-23 ort(H,U,f) =-0.538E-09 0.577E-08 0.131E-22
DMP: 49 0.150902589702E+04 0.35197E-04 -0.22199E-08 512 0.355E-08 0.524E-08
gam= 0.382 g(H,U,f)= 0.515E-09 0.169E-08 0.866E-23 ort(H,U,f) =-0.210E-09 0.386E-08 0.222E-22
DMP: 50 0.150902592342E+04 0.26400E-04 -0.14388E-08 512 0.220E-08 0.365E-08
gam= 0.382 g(H,U,f)= 0.253E-09 0.113E-08 0.143E-22 ort(H,U,f) =-0.528E-10 0.259E-08 0.365E-22
DMP: 51 0.150902594568E+04 0.22265E-04 -0.94075E-09 512 0.138E-08 0.254E-08
gam= 0.382 g(H,U,f)= 0.130E-09 0.759E-09 0.226E-22 ort(H,U,f) = 0.513E-11 0.174E-08 0.576E-22
DMP: 52 0.150902596059E+04 0.14913E-04 -0.62166E-09 512 0.889E-09 0.174E-08
gam= 0.382 g(H,U,f)= 0.612E-10 0.510E-09 0.346E-22 ort(H,U,f) = 0.248E-10 0.117E-08 0.878E-22
DMP: 53 0.150902597522E+04 0.14624E-04 -0.41037E-09 512 0.571E-09 0.119E-08
gam= 0.382 g(H,U,f)= 0.347E-10 0.343E-09 0.512E-22 ort(H,U,f) = 0.270E-10 0.783E-09 0.129E-21
DMP: 54 0.150902598383E+04 0.86176E-05 -0.27495E-09 512 0.378E-09 0.810E-09
final diagonalization
1 F= 0.15090260E+04 E0= 0.15090260E+04 d E =-.414016E-14 mag= 0.0000