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 = 150. Now, NBANDS = 192. |
| |
-----------------------------------------------------------------------------
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 0.330366514688E+04 0.33037E+04 -0.45663E+04 3072 0.534E+02
DAV: 2 0.292082912424E+04 -0.38284E+03 -0.35079E+03 3072 0.114E+02
DAV: 3 0.285078963035E+04 -0.70039E+02 -0.66519E+02 3072 0.441E+01
DAV: 4 0.283748031208E+04 -0.13309E+02 -0.13102E+02 3072 0.209E+01
DAV: 5 0.283433231959E+04 -0.31480E+01 -0.31221E+01 3072 0.773E+00
gam= 0.000 g(H,U,f)= 0.155E+03 0.102E+04 0.424E+02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 0.206035701668E+04 -0.77398E+03 -0.48624E+03 3072 0.122E+04 0.000E+00
gam= 0.382 g(H,U,f)= 0.734E+02 0.266E+03 0.176E+02 ort(H,U,f) = 0.828E+02 0.436E+03 0.325E+02
DMP: 7 0.167522600057E+04 -0.38513E+03 -0.22702E+03 3072 0.357E+03 0.551E+03
gam= 0.382 g(H,U,f)= 0.247E+02 0.383E+02 0.247E-22 ort(H,U,f) = 0.998E+01 0.113E+03 0.668E-22
DMP: 8 0.154057327104E+04 -0.13465E+03 -0.44029E+02 3072 0.629E+02 0.123E+03
gam= 0.382 g(H,U,f)= 0.169E+02 0.112E+02 0.142E-24 ort(H,U,f) =-0.226E+00 0.136E+02 0.119E-24
DMP: 9 0.151663088644E+04 -0.23942E+02 -0.13276E+02 3072 0.281E+02 0.134E+02
gam= 0.382 g(H,U,f)= 0.828E+01 0.534E+01 0.116E-11 ort(H,U,f) = 0.434E+01 0.578E+01 0.202E-11
DMP: 10 0.151034915671E+04 -0.62817E+01 -0.69957E+01 3072 0.136E+02 0.101E+02
gam= 0.382 g(H,U,f)= 0.296E+01 0.167E+01 0.946E-13 ort(H,U,f) = 0.249E+01 0.377E+01 0.286E-12
DMP: 11 0.150791040061E+04 -0.24388E+01 -0.28065E+01 3072 0.463E+01 0.626E+01
gam= 0.382 g(H,U,f)= 0.132E+01 0.592E+00 0.408E-16 ort(H,U,f) = 0.704E+00 0.165E+01 0.168E-15
DMP: 12 0.150767309140E+04 -0.23731E+00 -0.11261E+01 3072 0.192E+01 0.236E+01
gam= 0.382 g(H,U,f)= 0.635E+00 0.272E+00 0.539E-20 ort(H,U,f) = 0.440E+00 0.731E+00 0.243E-19
DMP: 13 0.150794096163E+04 0.26787E+00 -0.54175E+00 3072 0.907E+00 0.117E+01
gam= 0.382 g(H,U,f)= 0.212E+00 0.125E+00 0.236E-14 ort(H,U,f) = 0.238E+00 0.338E+00 0.652E-14
DMP: 14 0.150823405666E+04 0.29310E+00 -0.22290E+00 3072 0.337E+00 0.576E+00
gam= 0.382 g(H,U,f)= 0.700E-01 0.527E-01 0.115E-16 ort(H,U,f) = 0.518E-01 0.151E+00 0.556E-16
DMP: 15 0.150848218175E+04 0.24813E+00 -0.80118E-01 3072 0.123E+00 0.203E+00
gam= 0.382 g(H,U,f)= 0.338E-01 0.195E-01 0.415E-28 ort(H,U,f) = 0.967E-02 0.630E-01 0.299E-27
DMP: 16 0.150863155615E+04 0.14937E+00 -0.32441E-01 3072 0.533E-01 0.727E-01
gam= 0.382 g(H,U,f)= 0.154E-01 0.746E-02 0.262E-17 ort(H,U,f) = 0.877E-02 0.245E-01 0.606E-15
DMP: 17 0.150869962072E+04 0.68065E-01 -0.14224E-01 3072 0.229E-01 0.332E-01
gam= 0.382 g(H,U,f)= 0.600E-02 0.376E-02 0.201E-17 ort(H,U,f) = 0.513E-02 0.105E-01-0.693E-17
DMP: 18 0.150873515655E+04 0.35536E-01 -0.62886E-02 3072 0.976E-02 0.156E-01
gam= 0.382 g(H,U,f)= 0.236E-02 0.217E-02 0.174E-18 ort(H,U,f) = 0.194E-02 0.553E-02-0.489E-19
DMP: 19 0.150876802588E+04 0.32869E-01 -0.29540E-02 3072 0.453E-02 0.746E-02
gam= 0.382 g(H,U,f)= 0.110E-02 0.130E-02 0.209E-18 ort(H,U,f) = 0.764E-03 0.316E-02 0.243E-18
DMP: 20 0.150880630997E+04 0.38284E-01 -0.15582E-02 3072 0.240E-02 0.393E-02
gam= 0.382 g(H,U,f)= 0.543E-03 0.807E-03 0.721E-18 ort(H,U,f) = 0.483E-03 0.187E-02 0.154E-17
DMP: 21 0.150884814058E+04 0.41831E-01 -0.89919E-03 3072 0.135E-02 0.235E-02
gam= 0.382 g(H,U,f)= 0.230E-03 0.483E-03 0.375E-17 ort(H,U,f) = 0.297E-03 0.113E-02 0.968E-17
DMP: 22 0.150888842603E+04 0.40285E-01 -0.50390E-03 3072 0.713E-03 0.143E-02
gam= 0.382 g(H,U,f)= 0.883E-04 0.271E-03 0.273E-16 ort(H,U,f) = 0.133E-03 0.673E-03 0.686E-16
DMP: 23 0.150892268909E+04 0.34263E-01 -0.26683E-03 3072 0.359E-03 0.806E-03
gam= 0.382 g(H,U,f)= 0.382E-04 0.151E-03 0.250E-15 ort(H,U,f) = 0.529E-04 0.388E-03 0.583E-15
DMP: 24 0.150894879405E+04 0.26105E-01 -0.14318E-03 3072 0.190E-03 0.441E-03
gam= 0.382 g(H,U,f)= 0.186E-04 0.886E-04 0.233E-14 ort(H,U,f) = 0.257E-04 0.226E-03 0.537E-14
DMP: 25 0.150896706825E+04 0.18274E-01 -0.81383E-04 3072 0.107E-03 0.252E-03
gam= 0.382 g(H,U,f)= 0.930E-05 0.546E-04 0.353E-17 ort(H,U,f) = 0.146E-04 0.137E-03 0.473E-17
DMP: 26 0.150897943480E+04 0.12367E-01 -0.48675E-04 3072 0.639E-04 0.151E-03
gam= 0.382 g(H,U,f)= 0.471E-05 0.349E-04 0.421E-16 ort(H,U,f) = 0.836E-05 0.852E-04 0.635E-16
DMP: 27 0.150898812641E+04 0.86916E-02 -0.30139E-04 3072 0.396E-04 0.935E-04
gam= 0.382 g(H,U,f)= 0.257E-05 0.227E-04 0.276E-31 ort(H,U,f) = 0.479E-05 0.542E-04 0.725E-31
DMP: 28 0.150899481197E+04 0.66856E-02 -0.19124E-04 3072 0.253E-04 0.590E-04
gam= 0.382 g(H,U,f)= 0.149E-05 0.147E-04 0.963E-30 ort(H,U,f) = 0.289E-05 0.349E-04 0.252E-29
DMP: 29 0.150900031973E+04 0.55078E-02 -0.12241E-04 3072 0.162E-04 0.377E-04
gam= 0.382 g(H,U,f)= 0.851E-06 0.941E-05 0.285E-28 ort(H,U,f) = 0.178E-05 0.224E-04 0.733E-28
DMP: 30 0.150900487071E+04 0.45510E-02 -0.77927E-05 3072 0.103E-04 0.241E-04
gam= 0.382 g(H,U,f)= 0.491E-06 0.597E-05 0.703E-27 ort(H,U,f) = 0.108E-05 0.143E-04 0.180E-26
DMP: 31 0.150900849800E+04 0.36273E-02 -0.49329E-05 3072 0.647E-05 0.154E-04
gam= 0.382 g(H,U,f)= 0.285E-06 0.380E-05 0.142E-25 ort(H,U,f) = 0.657E-06 0.909E-05 0.368E-25
DMP: 32 0.150901129457E+04 0.27966E-02 -0.31232E-05 3072 0.408E-05 0.975E-05
gam= 0.382 g(H,U,f)= 0.167E-06 0.243E-05 0.237E-24 ort(H,U,f) = 0.396E-06 0.581E-05 0.625E-24
DMP: 33 0.150901342718E+04 0.21326E-02 -0.19883E-05 3072 0.260E-05 0.621E-05
gam= 0.382 g(H,U,f)= 0.989E-07 0.157E-05 0.332E-23 ort(H,U,f) = 0.239E-06 0.373E-05 0.886E-23
DMP: 34 0.150901505857E+04 0.16314E-02 -0.12758E-05 3072 0.167E-05 0.397E-05
gam= 0.382 g(H,U,f)= 0.594E-07 0.102E-05 0.191E-22 ort(H,U,f) = 0.146E-06 0.242E-05 0.509E-22
DMP: 35 0.150901630954E+04 0.12510E-02 -0.82445E-06 3072 0.108E-05 0.256E-05
gam= 0.382 g(H,U,f)= 0.362E-07 0.668E-06 0.716E-22 ort(H,U,f) = 0.893E-07 0.157E-05 0.189E-21
DMP: 36 0.150901727091E+04 0.96138E-03 -0.53552E-06 3072 0.705E-06 0.166E-05
gam= 0.382 g(H,U,f)= 0.225E-07 0.438E-06 0.247E-21 ort(H,U,f) = 0.554E-07 0.103E-05 0.643E-21
DMP: 37 0.150901801023E+04 0.73932E-03 -0.34919E-06 3072 0.460E-06 0.108E-05
gam= 0.382 g(H,U,f)= 0.142E-07 0.287E-06 0.142E-23 ort(H,U,f) = 0.349E-07 0.671E-06 0.367E-23
DMP: 38 0.150901857588E+04 0.56564E-03 -0.22856E-06 3072 0.302E-06 0.706E-06
gam= 0.382 g(H,U,f)= 0.917E-08 0.189E-06 0.477E-23 ort(H,U,f) = 0.223E-07 0.441E-06 0.123E-22
DMP: 39 0.150901901025E+04 0.43437E-03 -0.15013E-06 3072 0.198E-06 0.463E-06
gam= 0.382 g(H,U,f)= 0.597E-08 0.125E-06 0.146E-22 ort(H,U,f) = 0.144E-07 0.290E-06 0.376E-22
DMP: 40 0.150901934564E+04 0.33540E-03 -0.98906E-07 3072 0.131E-06 0.305E-06
gam= 0.382 g(H,U,f)= 0.394E-08 0.826E-07 0.414E-22 ort(H,U,f) = 0.942E-08 0.192E-06 0.106E-21
DMP: 41 0.150901960495E+04 0.25931E-03 -0.65348E-07 3072 0.866E-07 0.201E-06
gam= 0.382 g(H,U,f)= 0.261E-08 0.548E-07 0.108E-21 ort(H,U,f) = 0.620E-08 0.127E-06 0.278E-21
DMP: 42 0.150901980644E+04 0.20149E-03 -0.43282E-07 3072 0.574E-07 0.133E-06
gam= 0.382 g(H,U,f)= 0.175E-08 0.364E-07 0.263E-21 ort(H,U,f) = 0.411E-08 0.841E-07 0.674E-21
DMP: 43 0.150901996179E+04 0.15535E-03 -0.28738E-07 3072 0.382E-07 0.882E-07
gam= 0.382 g(H,U,f)= 0.118E-08 0.242E-07 0.594E-21 ort(H,U,f) = 0.273E-08 0.559E-07 0.152E-20
DMP: 44 0.150902008402E+04 0.12224E-03 -0.19110E-07 3072 0.254E-07 0.586E-07
gam= 0.382 g(H,U,f)= 0.824E-09 0.161E-07 0.125E-20 ort(H,U,f) = 0.183E-08 0.372E-07 0.319E-20
DMP: 45 0.150902017695E+04 0.92923E-04 -0.12745E-07 3072 0.170E-07 0.390E-07
gam= 0.382 g(H,U,f)= 0.604E-09 0.108E-07 0.245E-20 ort(H,U,f) = 0.120E-08 0.248E-07 0.626E-20
DMP: 46 0.150902025199E+04 0.75043E-04 -0.85140E-08 3072 0.114E-07 0.260E-07
gam= 0.382 g(H,U,f)= 0.532E-09 0.719E-08 0.453E-20 ort(H,U,f) = 0.753E-09 0.165E-07 0.115E-19
DMP: 47 0.150902030798E+04 0.55988E-04 -0.57287E-08 3072 0.772E-08 0.173E-07
gam= 0.382 g(H,U,f)= 0.542E-09 0.480E-08 0.790E-20 ort(H,U,f) = 0.390E-09 0.110E-07 0.201E-19
DMP: 48 0.150902035386E+04 0.45881E-04 -0.38838E-08 3072 0.535E-08 0.114E-07
gam= 0.382 g(H,U,f)= 0.524E-09 0.322E-08 0.130E-19 ort(H,U,f) = 0.134E-09 0.738E-08 0.329E-19
DMP: 49 0.150902038842E+04 0.34564E-04 -0.26433E-08 3072 0.374E-08 0.751E-08
gam= 0.382 g(H,U,f)= 0.364E-09 0.215E-08 0.203E-19 ort(H,U,f) = 0.459E-10 0.493E-08 0.513E-19
DMP: 50 0.150902041608E+04 0.27661E-04 -0.17671E-08 3072 0.252E-08 0.498E-08
gam= 0.382 g(H,U,f)= 0.156E-09 0.144E-08 0.252E-20 ort(H,U,f) = 0.909E-10 0.330E-08 0.550E-20
DMP: 51 0.150902043773E+04 0.21646E-04 -0.11578E-08 3072 0.160E-08 0.339E-08
gam= 0.382 g(H,U,f)= 0.614E-10 0.966E-09 0.413E-20 ort(H,U,f) = 0.118E-09 0.221E-08 0.902E-20
DMP: 52 0.150902045453E+04 0.16804E-04 -0.76723E-09 3072 0.103E-08 0.233E-08
gam= 0.382 g(H,U,f)= 0.479E-10 0.648E-09 0.645E-20 ort(H,U,f) = 0.827E-10 0.148E-08 0.141E-19
DMP: 53 0.150902046793E+04 0.13395E-04 -0.51759E-09 3072 0.696E-09 0.157E-08
gam= 0.382 g(H,U,f)= 0.342E-10 0.435E-09 0.967E-20 ort(H,U,f) = 0.529E-10 0.995E-09 0.212E-19
DMP: 54 0.150902047841E+04 0.10477E-04 -0.34765E-09 3072 0.469E-09 0.105E-08
gam= 0.382 g(H,U,f)= 0.220E-10 0.292E-09 0.139E-19 ort(H,U,f) = 0.381E-10 0.667E-09 0.305E-19
DMP: 55 0.150902048666E+04 0.82510E-05 -0.23329E-09 3072 0.314E-09 0.705E-09
final diagonalization
1 F= 0.15090205E+04 E0= 0.15090205E+04 d E =-.113915E-10 mag= 0.0000