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 : 3 types and 20 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). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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
entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.154523050955E+04 0.15452E+04 -0.75378E+04 2304 0.116E+03
DAV: 2 0.158396451523E+03 -0.13868E+04 -0.13478E+04 2304 0.297E+02
DAV: 3 -0.725838148236E+02 -0.23098E+03 -0.22759E+03 2304 0.121E+02
DAV: 4 -0.122873549036E+03 -0.50290E+02 -0.49831E+02 2304 0.567E+01
DAV: 5 -0.135186086488E+03 -0.12313E+02 -0.12223E+02 2304 0.251E+01
gam= 0.000 g(H,U,f)= 0.563E+02 0.167E+02 0.198E-13 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 -0.104233937333E+03 0.30952E+02 -0.29200E+02 2304 0.730E+02 0.000E+00
gam= 0.382 g(H,U,f)= 0.113E+02 0.383E+01 0.128E-15 ort(H,U,f) =-0.243E+01 0.915E+01 0.376E-15
DMP: 7 -0.120608882165E+03 -0.16375E+02 -0.70857E+01 2304 0.151E+02 0.673E+01
gam= 0.382 g(H,U,f)= 0.980E+01 0.106E+00 0.533E-17 ort(H,U,f) =-0.204E+01 0.140E+00-0.173E-15
DMP: 8 -0.124080751056E+03 -0.34719E+01 -0.36725E+01 2304 0.991E+01-0.190E+01
gam= 0.382 g(H,U,f)= 0.331E+01 0.184E+00 0.389E-15 ort(H,U,f) = 0.138E+01-0.398E+00-0.160E-14
DMP: 9 -0.126131718076E+03 -0.20510E+01 -0.15479E+01 2304 0.350E+01 0.979E+00
gam= 0.382 g(H,U,f)= 0.143E+01 0.712E-01 0.575E-24 ort(H,U,f) = 0.305E+00 0.120E+00-0.957E-23
DMP: 10 -0.126997352794E+03 -0.86563E+00 -0.66382E+00 2304 0.150E+01 0.425E+00
gam= 0.382 g(H,U,f)= 0.539E+00 0.486E-01 0.343E-14 ort(H,U,f) = 0.235E+00 0.102E+00 0.747E-14
DMP: 11 -0.127400914061E+03 -0.40356E+00 -0.28670E+00 2304 0.588E+00 0.337E+00
gam= 0.382 g(H,U,f)= 0.257E+00 0.309E-01 0.877E-20 ort(H,U,f) = 0.160E+00 0.593E-01-0.332E-19
DMP: 12 -0.127590055864E+03 -0.18914E+00 -0.14856E+00 2304 0.287E+00 0.220E+00
gam= 0.382 g(H,U,f)= 0.107E+00 0.223E-01 0.744E-13 ort(H,U,f) = 0.127E+00 0.403E-01 0.208E-12
DMP: 13 -0.127698400871E+03 -0.10835E+00 -0.77291E-01 2304 0.129E+00 0.167E+00
gam= 0.382 g(H,U,f)= 0.542E-01 0.104E-01 0.170E-20 ort(H,U,f) = 0.752E-01 0.265E-01 0.107E-20
DMP: 14 -0.127757611730E+03 -0.59211E-01 -0.41382E-01 2304 0.646E-01 0.102E+00
gam= 0.382 g(H,U,f)= 0.312E-01 0.463E-02 0.239E-15 ort(H,U,f) = 0.532E-01 0.136E-01 0.452E-15
DMP: 15 -0.127791822509E+03 -0.34211E-01 -0.24523E-01 2304 0.358E-01 0.668E-01
gam= 0.382 g(H,U,f)= 0.175E-01 0.239E-02 0.435E-28 ort(H,U,f) = 0.361E-01 0.704E-02 0.132E-27
DMP: 16 -0.127812827967E+03 -0.21005E-01 -0.14556E-01 2304 0.199E-01 0.431E-01
gam= 0.382 g(H,U,f)= 0.111E-01 0.128E-02 0.613E-20 ort(H,U,f) = 0.239E-01 0.376E-02 0.170E-19
DMP: 17 -0.127825708597E+03 -0.12881E-01 -0.91783E-02 2304 0.124E-01 0.277E-01
gam= 0.382 g(H,U,f)= 0.746E-02 0.686E-03 0.870E-19 ort(H,U,f) = 0.167E-01 0.198E-02 0.189E-18
DMP: 18 -0.127834071093E+03 -0.83625E-02 -0.61173E-02 2304 0.815E-02 0.187E-01
gam= 0.382 g(H,U,f)= 0.524E-02 0.353E-03 0.331E-16 ort(H,U,f) = 0.119E-01 0.103E-02 0.704E-16
DMP: 19 -0.127839732531E+03 -0.56614E-02 -0.42128E-02 2304 0.559E-02 0.129E-01
gam= 0.382 g(H,U,f)= 0.385E-02 0.184E-03 0.313E-16 ort(H,U,f) = 0.867E-02 0.534E-03 0.107E-15
DMP: 20 -0.127843692835E+03 -0.39603E-02 -0.30215E-02 2304 0.404E-02 0.921E-02
gam= 0.382 g(H,U,f)= 0.290E-02 0.100E-03 0.107E-32 ort(H,U,f) = 0.648E-02 0.285E-03 0.292E-32
DMP: 21 -0.127846567609E+03 -0.28748E-02 -0.22332E-02 2304 0.300E-02 0.676E-02
gam= 0.382 g(H,U,f)= 0.224E-02 0.586E-04 0.296E-30 ort(H,U,f) = 0.493E-02 0.158E-03 0.872E-30
DMP: 22 -0.127848711133E+03 -0.21435E-02 -0.16946E-02 2304 0.229E-02 0.509E-02
gam= 0.382 g(H,U,f)= 0.176E-02 0.357E-04 0.321E-28 ort(H,U,f) = 0.383E-02 0.914E-04 0.965E-28
DMP: 23 -0.127850349960E+03 -0.16388E-02 -0.13188E-02 2304 0.180E-02 0.392E-02
gam= 0.382 g(H,U,f)= 0.142E-02 0.217E-04 0.165E-26 ort(H,U,f) = 0.303E-02 0.547E-04 0.486E-26
DMP: 24 -0.127851632481E+03 -0.12825E-02 -0.10476E-02 2304 0.144E-02 0.309E-02
gam= 0.382 g(H,U,f)= 0.116E-02 0.134E-04 0.476E-25 ort(H,U,f) = 0.245E-02 0.333E-04 0.133E-24
DMP: 25 -0.127852656036E+03 -0.10236E-02 -0.84699E-03 2304 0.117E-02 0.248E-02
gam= 0.382 g(H,U,f)= 0.957E-03 0.864E-05 0.870E-24 ort(H,U,f) = 0.200E-02 0.209E-04 0.224E-23
DMP: 26 -0.127853486908E+03 -0.83087E-03 -0.69503E-03 2304 0.966E-03 0.202E-02
gam= 0.382 g(H,U,f)= 0.800E-03 0.584E-05 0.107E-22 ort(H,U,f) = 0.166E-02 0.137E-04 0.256E-22
DMP: 27 -0.127854170909E+03 -0.68400E-03 -0.57742E-03 2304 0.806E-03 0.167E-02
gam= 0.382 g(H,U,f)= 0.675E-03 0.404E-05 0.910E-22 ort(H,U,f) = 0.139E-02 0.919E-05 0.207E-21
DMP: 28 -0.127854740564E+03 -0.56965E-03 -0.48466E-03 2304 0.679E-03 0.139E-02
gam= 0.382 g(H,U,f)= 0.574E-03 0.284E-05 0.952E-24 ort(H,U,f) = 0.117E-02 0.633E-05 0.210E-23
DMP: 29 -0.127855219650E+03 -0.47909E-03 -0.41029E-03 2304 0.577E-03 0.118E-02
gam= 0.382 g(H,U,f)= 0.491E-03 0.203E-05 0.535E-23 ort(H,U,f) = 0.995E-03 0.445E-05 0.116E-22
DMP: 30 -0.127855625911E+03 -0.40626E-03 -0.34983E-03 2304 0.493E-03 0.999E-03
gam= 0.382 g(H,U,f)= 0.422E-03 0.148E-05 0.235E-22 ort(H,U,f) = 0.851E-03 0.319E-05 0.501E-22
DMP: 31 -0.127855972788E+03 -0.34688E-03 -0.30010E-03 2304 0.424E-03 0.855E-03
gam= 0.382 g(H,U,f)= 0.365E-03 0.109E-05 0.842E-22 ort(H,U,f) = 0.733E-03 0.232E-05 0.178E-21
DMP: 32 -0.127856270691E+03 -0.29790E-03 -0.25878E-03 2304 0.366E-03 0.735E-03
gam= 0.382 g(H,U,f)= 0.317E-03 0.814E-06 0.258E-21 ort(H,U,f) = 0.633E-03 0.171E-05 0.539E-21
DMP: 33 -0.127856527845E+03 -0.25715E-03 -0.22418E-03 2304 0.318E-03 0.635E-03
gam= 0.382 g(H,U,f)= 0.276E-03 0.617E-06 0.700E-21 ort(H,U,f) = 0.550E-03 0.128E-05 0.145E-20
DMP: 34 -0.127856750822E+03 -0.22298E-03 -0.19504E-03 2304 0.277E-03 0.551E-03
gam= 0.382 g(H,U,f)= 0.242E-03 0.475E-06 0.172E-20 ort(H,U,f) = 0.479E-03 0.970E-06 0.352E-20
DMP: 35 -0.127856944977E+03 -0.19415E-03 -0.17035E-03 2304 0.242E-03 0.480E-03
gam= 0.382 g(H,U,f)= 0.213E-03 0.369E-06 0.393E-20 ort(H,U,f) = 0.420E-03 0.745E-06 0.796E-20
DMP: 36 -0.127857114686E+03 -0.16971E-03 -0.14969E-03 2304 0.214E-03 0.420E-03
gam= 0.382 g(H,U,f)= 0.191E-03 0.290E-06 0.838E-20 ort(H,U,f) = 0.369E-03 0.579E-06 0.168E-19
DMP: 37 -0.127857263913E+03 -0.14923E-03 -0.13307E-03 2304 0.191E-03 0.370E-03
gam= 0.382 g(H,U,f)= 0.173E-03 0.230E-06 0.170E-19 ort(H,U,f) = 0.329E-03 0.456E-06 0.337E-19
DMP: 38 -0.127857396645E+03 -0.13273E-03 -0.11939E-03 2304 0.173E-03 0.329E-03
gam= 0.382 g(H,U,f)= 0.156E-03 0.185E-06 0.328E-19 ort(H,U,f) = 0.295E-03 0.363E-06 0.642E-19
DMP: 39 -0.127857515793E+03 -0.11915E-03 -0.10782E-03 2304 0.157E-03 0.296E-03
gam= 0.382 g(H,U,f)= 0.142E-03 0.150E-06 0.605E-19 ort(H,U,f) = 0.267E-03 0.292E-06 0.117E-18
DMP: 40 -0.127857623433E+03 -0.10764E-03 -0.97763E-04 2304 0.142E-03 0.267E-03
gam= 0.382 g(H,U,f)= 0.129E-03 0.123E-06 0.106E-18 ort(H,U,f) = 0.242E-03 0.237E-06 0.203E-18
DMP: 41 -0.127857721072E+03 -0.97639E-04 -0.88826E-04 2304 0.129E-03 0.242E-03
gam= 0.382 g(H,U,f)= 0.118E-03 0.102E-06 0.178E-18 ort(H,U,f) = 0.220E-03 0.194E-06 0.336E-18
DMP: 42 -0.127857809816E+03 -0.88744E-04 -0.80828E-04 2304 0.118E-03 0.220E-03
gam= 0.382 g(H,U,f)= 0.107E-03 0.840E-07 0.136E-21 ort(H,U,f) = 0.200E-03 0.160E-06 0.255E-21
DMP: 43 -0.127857890596E+03 -0.80779E-04 -0.73671E-04 2304 0.108E-03 0.201E-03
gam= 0.382 g(H,U,f)= 0.982E-04 0.697E-07 0.221E-21 ort(H,U,f) = 0.183E-03 0.132E-06 0.406E-21
DMP: 44 -0.127857964245E+03 -0.73649E-04 -0.67274E-04 2304 0.983E-04 0.183E-03
gam= 0.382 g(H,U,f)= 0.900E-04 0.580E-07 0.342E-21 ort(H,U,f) = 0.167E-03 0.110E-06 0.622E-21
DMP: 45 -0.127858031516E+03 -0.67271E-04 -0.61556E-04 2304 0.900E-04 0.167E-03
gam= 0.382 g(H,U,f)= 0.826E-04 0.485E-07 0.506E-21 ort(H,U,f) = 0.153E-03 0.914E-07 0.917E-21
DMP: 46 -0.127858093085E+03 -0.61569E-04 -0.56450E-04 2304 0.827E-04 0.153E-03
gam= 0.382 g(H,U,f)= 0.758E-04 0.408E-07 0.717E-21 ort(H,U,f) = 0.140E-03 0.765E-07 0.130E-20
DMP: 47 -0.127858149558E+03 -0.56473E-04 -0.51794E-04 2304 0.759E-04 0.140E-03
gam= 0.382 g(H,U,f)= 0.695E-04 0.344E-07 0.978E-21 ort(H,U,f) = 0.129E-03 0.643E-07 0.177E-20
DMP: 48 -0.127858201384E+03 -0.51826E-04 -0.47492E-04 2304 0.695E-04 0.129E-03
gam= 0.382 g(H,U,f)= 0.635E-04 0.290E-07 0.129E-20 ort(H,U,f) = 0.118E-03 0.541E-07 0.233E-20
DMP: 49 -0.127858248913E+03 -0.47529E-04 -0.43478E-04 2304 0.635E-04 0.118E-03
gam= 0.382 g(H,U,f)= 0.579E-04 0.245E-07 0.166E-20 ort(H,U,f) = 0.108E-03 0.456E-07 0.299E-20
DMP: 50 -0.127858292433E+03 -0.43520E-04 -0.39722E-04 2304 0.580E-04 0.108E-03
gam= 0.382 g(H,U,f)= 0.527E-04 0.206E-07 0.207E-20 ort(H,U,f) = 0.989E-04 0.384E-07 0.372E-20
DMP: 51 -0.127858332201E+03 -0.39768E-04 -0.36213E-04 2304 0.527E-04 0.989E-04
gam= 0.382 g(H,U,f)= 0.479E-04 0.173E-07 0.251E-20 ort(H,U,f) = 0.902E-04 0.323E-07 0.451E-20
DMP: 52 -0.127858368462E+03 -0.36261E-04 -0.32950E-04 2304 0.479E-04 0.902E-04
gam= 0.382 g(H,U,f)= 0.434E-04 0.145E-07 0.294E-20 ort(H,U,f) = 0.821E-04 0.271E-07 0.530E-20
DMP: 53 -0.127858401460E+03 -0.32998E-04 -0.29929E-04 2304 0.435E-04 0.821E-04
gam= 0.382 g(H,U,f)= 0.394E-04 0.121E-07 0.333E-20 ort(H,U,f) = 0.746E-04 0.227E-07 0.605E-20
DMP: 54 -0.127858431437E+03 -0.29978E-04 -0.27145E-04 2304 0.394E-04 0.746E-04
gam= 0.382 g(H,U,f)= 0.356E-04 0.100E-07 0.366E-20 ort(H,U,f) = 0.677E-04 0.189E-07 0.669E-20
DMP: 55 -0.127858458630E+03 -0.27193E-04 -0.24590E-04 2304 0.356E-04 0.677E-04
gam= 0.382 g(H,U,f)= 0.322E-04 0.831E-08 0.390E-20 ort(H,U,f) = 0.613E-04 0.157E-07 0.718E-20
DMP: 56 -0.127858483266E+03 -0.24636E-04 -0.22256E-04 2304 0.322E-04 0.613E-04
gam= 0.382 g(H,U,f)= 0.291E-04 0.688E-08 0.712E-37 ort(H,U,f) = 0.555E-04 0.130E-07 0.135E-36
DMP: 57 -0.127858505566E+03 -0.22300E-04 -0.20129E-04 2304 0.291E-04 0.555E-04
gam= 0.382 g(H,U,f)= 0.263E-04 0.567E-08 0.818E-37 ort(H,U,f) = 0.502E-04 0.108E-07 0.156E-36
DMP: 58 -0.127858525737E+03 -0.20171E-04 -0.18196E-04 2304 0.263E-04 0.502E-04
gam= 0.382 g(H,U,f)= 0.238E-04 0.467E-08 0.912E-37 ort(H,U,f) = 0.454E-04 0.888E-08 0.174E-36
DMP: 59 -0.127858543973E+03 -0.18236E-04 -0.16441E-04 2304 0.238E-04 0.454E-04
gam= 0.382 g(H,U,f)= 0.214E-04 0.384E-08 0.987E-37 ort(H,U,f) = 0.410E-04 0.731E-08 0.188E-36
DMP: 60 -0.127858560451E+03 -0.16479E-04 -0.14850E-04 2304 0.215E-04 0.410E-04
final diagonalization
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
1 F= -.12785856E+03 E0= -.12785856E+03 d E =-.144919E-29 mag= 0.0000