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 1 cores, 32 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
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| |
| 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 = 96. |
| |
-----------------------------------------------------------------------------
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 0.345117089184E+04 0.34512E+04 -0.40608E+04 384 0.966E+02
DAV: 2 0.294832067584E+04 -0.50285E+03 -0.47617E+03 384 0.225E+02
DAV: 3 0.286169152148E+04 -0.86629E+02 -0.81851E+02 384 0.896E+01
DAV: 4 0.283633556373E+04 -0.25356E+02 -0.24863E+02 384 0.454E+01
DAV: 5 0.283462946484E+04 -0.17061E+01 -0.16667E+01 384 0.122E+01
gam= 0.000 g(H,U,f)= 0.543E+03 0.772E+03 0.786E+02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 0.206523226347E+04 -0.76940E+03 -0.55735E+03 384 0.139E+04 0.000E+00
gam= 0.382 g(H,U,f)= 0.148E+03 0.159E+03 0.262E+02 ort(H,U,f) = 0.152E+03 0.290E+03 0.603E+02
DMP: 7 0.165254785905E+04 -0.41268E+03 -0.21021E+03 384 0.334E+03 0.503E+03
gam= 0.382 g(H,U,f)= 0.910E+02 0.185E+02 0.263E-10 ort(H,U,f) =-0.121E+02 0.570E+02 0.730E-10
DMP: 8 0.154837066663E+04 -0.10418E+03 -0.50647E+02 384 0.109E+03 0.448E+02
gam= 0.382 g(H,U,f)= 0.380E+02 0.497E+01 0.184E-14 ort(H,U,f) = 0.417E+01 0.997E+01 0.337E-14
DMP: 9 0.152348120570E+04 -0.24889E+02 -0.19333E+02 384 0.429E+02 0.141E+02
gam= 0.382 g(H,U,f)= 0.107E+02 0.166E+01 0.229E-10 ort(H,U,f) = 0.429E+01 0.461E+01 0.545E-10
DMP: 10 0.151138451875E+04 -0.12097E+02 -0.63134E+01 384 0.124E+02 0.890E+01
gam= 0.382 g(H,U,f)= 0.569E+01 0.799E+00 0.148E-16 ort(H,U,f) =-0.209E+01 0.218E+01 0.417E-16
DMP: 11 0.150749624968E+04 -0.38883E+01 -0.26108E+01 384 0.649E+01 0.902E-01
gam= 0.382 g(H,U,f)= 0.246E+01 0.423E+00 0.630E-15 ort(H,U,f) = 0.842E+00 0.112E+01 0.177E-14
DMP: 12 0.150679030318E+04 -0.70595E+00 -0.14547E+01 384 0.289E+01 0.196E+01
gam= 0.382 g(H,U,f)= 0.867E+00 0.224E+00 0.185E-14 ort(H,U,f) = 0.409E+00 0.556E+00 0.527E-14
DMP: 13 0.150730959518E+04 0.51929E+00 -0.58414E+00 384 0.109E+01 0.965E+00
gam= 0.382 g(H,U,f)= 0.325E+00 0.102E+00 0.149E-14 ort(H,U,f) = 0.164E+00 0.279E+00 0.414E-14
DMP: 14 0.150795031873E+04 0.64072E+00 -0.23813E+00 384 0.426E+00 0.443E+00
gam= 0.382 g(H,U,f)= 0.132E+00 0.365E-01 0.138E-20 ort(H,U,f) = 0.405E-01 0.121E+00 0.701E-20
DMP: 15 0.150838181252E+04 0.43149E+00 -0.91965E-01 384 0.168E+00 0.161E+00
gam= 0.382 g(H,U,f)= 0.593E-01 0.140E-01 0.333E-12 ort(H,U,f) = 0.312E-01 0.476E-01 0.272E-11
DMP: 16 0.150862782546E+04 0.24601E+00 -0.41352E-01 384 0.733E-01 0.787E-01
gam= 0.382 g(H,U,f)= 0.200E-01 0.600E-02 0.122E-14 ort(H,U,f) = 0.145E-01 0.201E-01 0.141E-13
DMP: 17 0.150872744466E+04 0.99619E-01 -0.15690E-01 384 0.260E-01 0.346E-01
gam= 0.382 g(H,U,f)= 0.852E-02 0.301E-02 0.755E-15 ort(H,U,f) = 0.360E-02 0.931E-02 0.810E-14
DMP: 18 0.150874680361E+04 0.19359E-01 -0.65843E-02 384 0.115E-01 0.129E-01
gam= 0.382 g(H,U,f)= 0.397E-02 0.168E-02 0.184E-15 ort(H,U,f) = 0.200E-02 0.472E-02 0.261E-14
DMP: 19 0.150875783774E+04 0.11034E-01 -0.32883E-02 384 0.565E-02 0.672E-02
gam= 0.382 g(H,U,f)= 0.174E-02 0.926E-03 0.422E-16 ort(H,U,f) = 0.146E-02 0.251E-02-0.253E-15
DMP: 20 0.150879327671E+04 0.35439E-01 -0.16743E-02 384 0.267E-02 0.397E-02
gam= 0.382 g(H,U,f)= 0.665E-03 0.516E-03 0.227E-15 ort(H,U,f) = 0.701E-03 0.135E-02-0.123E-15
DMP: 21 0.150884357601E+04 0.50299E-01 -0.78620E-03 384 0.118E-02 0.205E-02
gam= 0.382 g(H,U,f)= 0.362E-03 0.302E-03 0.118E-14 ort(H,U,f) = 0.310E-03 0.762E-03 0.815E-15
DMP: 22 0.150888981657E+04 0.46241E-01 -0.42967E-03 384 0.665E-03 0.107E-02
gam= 0.382 g(H,U,f)= 0.189E-03 0.175E-03 0.788E-14 ort(H,U,f) = 0.238E-03 0.447E-03 0.116E-13
DMP: 23 0.150892447425E+04 0.34658E-01 -0.25034E-03 384 0.364E-03 0.685E-03
gam= 0.382 g(H,U,f)= 0.792E-04 0.100E-03 0.865E-17 ort(H,U,f) = 0.135E-03 0.260E-03 0.168E-16
DMP: 24 0.150894976251E+04 0.25288E-01 -0.13207E-03 384 0.179E-03 0.395E-03
gam= 0.382 g(H,U,f)= 0.345E-04 0.578E-04 0.777E-14 ort(H,U,f) = 0.621E-04 0.150E-03 0.194E-13
DMP: 25 0.150896936394E+04 0.19601E-01 -0.69379E-04 384 0.923E-04 0.213E-03
gam= 0.382 g(H,U,f)= 0.140E-04 0.339E-04 0.201E-16 ort(H,U,f) = 0.280E-04 0.878E-04 0.370E-16
DMP: 26 0.150898445491E+04 0.15091E-01 -0.36832E-04 384 0.478E-04 0.116E-03
gam= 0.382 g(H,U,f)= 0.625E-05 0.201E-04 0.158E-15 ort(H,U,f) = 0.125E-04 0.518E-04 0.295E-15
DMP: 27 0.150899529051E+04 0.10836E-01 -0.20371E-04 384 0.264E-04 0.642E-04
gam= 0.382 g(H,U,f)= 0.306E-05 0.121E-04 0.333E-24 ort(H,U,f) = 0.640E-05 0.309E-04 0.875E-24
DMP: 28 0.150900278282E+04 0.74923E-02 -0.11778E-04 384 0.152E-04 0.373E-04
gam= 0.382 g(H,U,f)= 0.162E-05 0.743E-05 0.477E-23 ort(H,U,f) = 0.344E-05 0.187E-04 0.129E-22
DMP: 29 0.150900824441E+04 0.54616E-02 -0.69985E-05 384 0.905E-05 0.221E-04
gam= 0.382 g(H,U,f)= 0.884E-06 0.459E-05 0.601E-22 ort(H,U,f) = 0.190E-05 0.114E-04 0.166E-21
DMP: 30 0.150901249077E+04 0.42464E-02 -0.42245E-05 384 0.547E-05 0.133E-04
gam= 0.382 g(H,U,f)= 0.479E-06 0.284E-05 0.693E-21 ort(H,U,f) = 0.105E-05 0.703E-05 0.190E-20
DMP: 31 0.150901580636E+04 0.33156E-02 -0.25642E-05 384 0.332E-05 0.809E-05
gam= 0.382 g(H,U,f)= 0.248E-06 0.176E-05 0.723E-20 ort(H,U,f) = 0.583E-06 0.434E-05 0.196E-19
DMP: 32 0.150901832864E+04 0.25223E-02 -0.15554E-05 384 0.201E-05 0.493E-05
gam= 0.382 g(H,U,f)= 0.127E-06 0.109E-05 0.666E-19 ort(H,U,f) = 0.314E-06 0.268E-05 0.181E-18
DMP: 33 0.150902022378E+04 0.18951E-02 -0.94443E-06 384 0.122E-05 0.300E-05
gam= 0.382 g(H,U,f)= 0.659E-07 0.677E-06 0.545E-18 ort(H,U,f) = 0.168E-06 0.166E-05 0.149E-17
DMP: 34 0.150902164223E+04 0.14185E-02 -0.57690E-06 384 0.742E-06 0.183E-05
gam= 0.382 g(H,U,f)= 0.363E-07 0.423E-06 0.408E-17 ort(H,U,f) = 0.922E-07 0.104E-05 0.111E-16
DMP: 35 0.150902269783E+04 0.10556E-02 -0.35589E-06 384 0.459E-06 0.113E-05
gam= 0.382 g(H,U,f)= 0.211E-07 0.266E-06 0.209E-18 ort(H,U,f) = 0.526E-07 0.648E-06 0.449E-18
DMP: 36 0.150902348695E+04 0.78913E-03 -0.22163E-06 384 0.287E-06 0.700E-06
gam= 0.382 g(H,U,f)= 0.125E-07 0.168E-06 0.484E-17 ort(H,U,f) = 0.310E-07 0.407E-06 0.129E-16
DMP: 37 0.150902408676E+04 0.59980E-03 -0.13898E-06 384 0.180E-06 0.438E-06
gam= 0.382 g(H,U,f)= 0.753E-08 0.106E-06 0.368E-18 ort(H,U,f) = 0.185E-07 0.257E-06 0.803E-18
DMP: 38 0.150902454542E+04 0.45867E-03 -0.87559E-07 384 0.114E-06 0.275E-06
gam= 0.382 g(H,U,f)= 0.458E-08 0.675E-07 0.280E-17 ort(H,U,f) = 0.112E-07 0.163E-06 0.615E-17
DMP: 39 0.150902489473E+04 0.34931E-03 -0.55388E-07 384 0.721E-07 0.174E-06
gam= 0.382 g(H,U,f)= 0.283E-08 0.430E-07 0.358E-27 ort(H,U,f) = 0.686E-08 0.103E-06 0.949E-27
DMP: 40 0.150902516056E+04 0.26583E-03 -0.35178E-07 384 0.458E-07 0.110E-06
gam= 0.382 g(H,U,f)= 0.178E-08 0.275E-07 0.713E-26 ort(H,U,f) = 0.425E-08 0.659E-07 0.189E-25
DMP: 41 0.150902536311E+04 0.20255E-03 -0.22440E-07 384 0.293E-07 0.702E-07
gam= 0.382 g(H,U,f)= 0.119E-08 0.177E-07 0.131E-24 ort(H,U,f) = 0.263E-08 0.422E-07 0.345E-24
DMP: 42 0.150902551751E+04 0.15440E-03 -0.14391E-07 384 0.189E-07 0.448E-07
gam= 0.382 g(H,U,f)= 0.103E-08 0.114E-07 0.220E-23 ort(H,U,f) = 0.153E-08 0.271E-07 0.578E-23
DMP: 43 0.150902563536E+04 0.11785E-03 -0.93346E-08 384 0.124E-07 0.286E-07
gam= 0.382 g(H,U,f)= 0.148E-08 0.735E-08 0.335E-22 ort(H,U,f) = 0.560E-09 0.174E-07 0.882E-22
DMP: 44 0.150902572532E+04 0.89956E-04 -0.62789E-08 384 0.882E-08 0.180E-07
gam= 0.382 g(H,U,f)= 0.265E-08 0.475E-08 0.463E-21 ort(H,U,f) =-0.634E-09 0.113E-07 0.121E-20
DMP: 45 0.150902579394E+04 0.68623E-04 -0.45863E-08 384 0.741E-08 0.106E-07
gam= 0.382 g(H,U,f)= 0.408E-08 0.309E-08 0.571E-20 ort(H,U,f) =-0.203E-08 0.729E-08 0.149E-19
DMP: 46 0.150902584648E+04 0.52541E-04 -0.36704E-08 384 0.717E-08 0.526E-08
gam= 0.382 g(H,U,f)= 0.469E-08 0.201E-08 0.621E-19 ort(H,U,f) =-0.300E-08 0.473E-08 0.162E-18
DMP: 47 0.150902588685E+04 0.40368E-04 -0.29434E-08 384 0.670E-08 0.174E-08
gam= 0.382 g(H,U,f)= 0.402E-08 0.131E-08 0.170E-19 ort(H,U,f) =-0.293E-08 0.307E-08 0.442E-19
DMP: 48 0.150902591780E+04 0.30951E-04 -0.21532E-08 384 0.533E-08 0.143E-09
gam= 0.382 g(H,U,f)= 0.281E-08 0.859E-09 0.122E-19 ort(H,U,f) =-0.217E-08 0.200E-08 0.274E-19
DMP: 49 0.150902594159E+04 0.23783E-04 -0.14444E-08 384 0.367E-08-0.163E-09
gam= 0.382 g(H,U,f)= 0.159E-08 0.561E-09 0.125E-18 ort(H,U,f) =-0.132E-08 0.131E-08 0.279E-18
DMP: 50 0.150902596040E+04 0.18816E-04 -0.85741E-09 384 0.215E-08-0.131E-10
gam= 0.382 g(H,U,f)= 0.642E-09 0.367E-09 0.927E-29 ort(H,U,f) =-0.577E-09 0.858E-09 0.240E-28
DMP: 51 0.150902597379E+04 0.13385E-04 -0.44673E-09 384 0.101E-08 0.281E-09
gam= 0.382 g(H,U,f)= 0.217E-09 0.240E-09 0.262E-27 ort(H,U,f) =-0.163E-09 0.562E-09 0.675E-27
DMP: 52 0.150902598545E+04 0.11662E-04 -0.24385E-09 384 0.457E-09 0.399E-09
gam= 0.382 g(H,U,f)= 0.102E-09 0.158E-09 0.620E-26 ort(H,U,f) =-0.589E-10 0.368E-09 0.159E-25
DMP: 53 0.150902599316E+04 0.77153E-05 -0.15118E-09 384 0.260E-09 0.309E-09
final diagonalization
1 F= 0.15090260E+04 E0= 0.15090260E+04 d E =-.887400E-17 mag= 0.0000