Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.2/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.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 4 types and 40 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). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> 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
-----------------------------------------------------------------------------
| |
| 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 = 315. Now, NBANDS = 320. |
| |
-----------------------------------------------------------------------------
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 0.225345595873E+05 0.22535E+05 -0.13620E+05 1280 0.109E+03
DAV: 2 0.199064593550E+05 -0.26281E+04 -0.24711E+04 1280 0.289E+02
DAV: 3 0.192438969280E+05 -0.66256E+03 -0.61333E+03 1280 0.144E+02
DAV: 4 0.190868858832E+05 -0.15701E+03 -0.15020E+03 1280 0.751E+01
DAV: 5 0.190407353264E+05 -0.46151E+02 -0.44700E+02 1280 0.367E+01
gam= 0.000 g(H,U,f)= 0.196E+04 0.463E+03 0.250E+01 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 0.154219180267E+05 -0.36188E+04 -0.96889E+03 1280 0.242E+04 0.000E+00
gam= 0.382 g(H,U,f)= 0.692E+03 0.159E+03 0.499E+01 ort(H,U,f) = 0.509E+03 0.227E+03 0.484E+01
DMP: 7 0.147397154535E+05 -0.68220E+03 -0.45574E+03 1280 0.856E+03 0.741E+03
gam= 0.382 g(H,U,f)= 0.308E+03 0.398E+02 0.139E+00 ort(H,U,f) = 0.660E+02 0.997E+02 0.306E+00
DMP: 8 0.144755844779E+05 -0.26413E+03 -0.16469E+03 1280 0.348E+03 0.166E+03
gam= 0.382 g(H,U,f)= 0.129E+03 0.940E+01 0.133E+00 ort(H,U,f) = 0.184E+01 0.289E+02 0.534E+00
DMP: 9 0.143902076160E+05 -0.85377E+02 -0.60212E+02 1280 0.139E+03 0.313E+02
gam= 0.382 g(H,U,f)= 0.343E+02 0.355E+01 0.250E+00 ort(H,U,f) = 0.956E+01 0.112E+02 0.696E+00
DMP: 10 0.143437830140E+05 -0.46425E+02 -0.18522E+02 1280 0.381E+02 0.215E+02
gam= 0.382 g(H,U,f)= 0.193E+02 0.193E+01 0.397E-08 ort(H,U,f) =-0.106E+02 0.562E+01 0.103E-07
DMP: 11 0.143283565119E+05 -0.15427E+02 -0.77296E+01 1280 0.212E+02-0.496E+01
gam= 0.382 g(H,U,f)= 0.844E+01 0.111E+01 0.465E-17 ort(H,U,f) = 0.172E+01 0.294E+01 0.141E-16
DMP: 12 0.143268031492E+05 -0.15534E+01 -0.45307E+01 1280 0.955E+01 0.465E+01
gam= 0.382 g(H,U,f)= 0.317E+01 0.537E+00 0.998E-14 ort(H,U,f) = 0.177E+01 0.150E+01 0.366E-13
DMP: 13 0.143291069847E+05 0.23038E+01 -0.19833E+01 1280 0.371E+01 0.328E+01
gam= 0.382 g(H,U,f)= 0.108E+01 0.221E+00 0.208E-17 ort(H,U,f) = 0.668E+00 0.691E+00 0.923E-17
DMP: 14 0.143312311171E+05 0.21241E+01 -0.72736E+00 1280 0.130E+01 0.136E+01
gam= 0.382 g(H,U,f)= 0.546E+00 0.936E-01 0.937E-15 ort(H,U,f) = 0.229E+00 0.301E+00 0.502E-14
DMP: 15 0.143326949165E+05 0.14638E+01 -0.33656E+00 1280 0.639E+00 0.529E+00
gam= 0.382 g(H,U,f)= 0.188E+00 0.415E-01 0.295E-20 ort(H,U,f) = 0.166E+00 0.136E+00 0.195E-19
DMP: 16 0.143336192799E+05 0.92436E+00 -0.13812E+00 1280 0.230E+00 0.302E+00
gam= 0.382 g(H,U,f)= 0.668E-01 0.199E-01 0.826E-16 ort(H,U,f) = 0.343E-01 0.639E-01 0.289E-15
DMP: 17 0.143340879806E+05 0.46870E+00 -0.49665E-01 1280 0.867E-01 0.982E-01
gam= 0.382 g(H,U,f)= 0.299E-01 0.104E-01 0.457E-15 ort(H,U,f) = 0.941E-02 0.314E-01 0.165E-14
DMP: 18 0.143342480615E+05 0.16008E+00 -0.22326E-01 1280 0.402E-01 0.408E-01
gam= 0.382 g(H,U,f)= 0.133E-01 0.586E-02 0.611E-14 ort(H,U,f) = 0.637E-02 0.165E-01 0.225E-13
DMP: 19 0.143343300123E+05 0.81951E-01 -0.11152E-01 1280 0.192E-01 0.228E-01
gam= 0.382 g(H,U,f)= 0.554E-02 0.352E-02 0.160E-22 ort(H,U,f) = 0.422E-02 0.925E-02-0.491E-22
DMP: 20 0.143344466266E+05 0.11661E+00 -0.56833E-02 1280 0.906E-02 0.135E-01
gam= 0.382 g(H,U,f)= 0.224E-02 0.216E-02 0.311E-21 ort(H,U,f) = 0.179E-02 0.546E-02-0.207E-22
DMP: 21 0.143345859877E+05 0.13936E+00 -0.28642E-02 1280 0.439E-02 0.725E-02
gam= 0.382 g(H,U,f)= 0.118E-02 0.132E-02 0.326E-19 ort(H,U,f) = 0.884E-03 0.329E-02 0.311E-19
DMP: 22 0.143347112603E+05 0.12527E+00 -0.16384E-02 1280 0.250E-02 0.417E-02
gam= 0.382 g(H,U,f)= 0.612E-03 0.793E-03 0.222E-17 ort(H,U,f) = 0.652E-03 0.199E-02 0.346E-17
DMP: 23 0.143348103298E+05 0.99069E-01 -0.96507E-03 1280 0.140E-02 0.264E-02
gam= 0.382 g(H,U,f)= 0.303E-03 0.470E-03 0.949E-16 ort(H,U,f) = 0.413E-03 0.119E-02 0.189E-15
DMP: 24 0.143348882180E+05 0.77888E-01 -0.55449E-03 1280 0.773E-03 0.160E-02
gam= 0.382 g(H,U,f)= 0.135E-03 0.278E-03 0.271E-14 ort(H,U,f) = 0.232E-03 0.710E-03 0.614E-14
DMP: 25 0.143349501197E+05 0.61902E-01 -0.30898E-03 1280 0.413E-03 0.942E-03
gam= 0.382 g(H,U,f)= 0.545E-04 0.165E-03 0.740E-16 ort(H,U,f) = 0.109E-03 0.422E-03 0.218E-15
DMP: 26 0.143349979740E+05 0.47854E-01 -0.16886E-03 1280 0.219E-03 0.531E-03
gam= 0.382 g(H,U,f)= 0.248E-04 0.981E-04 0.119E-14 ort(H,U,f) = 0.490E-04 0.251E-03 0.329E-14
DMP: 27 0.143350334568E+05 0.35483E-01 -0.95039E-04 1280 0.123E-03 0.300E-03
gam= 0.382 g(H,U,f)= 0.136E-04 0.587E-04 0.225E-22 ort(H,U,f) = 0.243E-04 0.150E-03 0.569E-22
DMP: 28 0.143350593082E+05 0.25851E-01 -0.55504E-04 1280 0.722E-04 0.174E-03
gam= 0.382 g(H,U,f)= 0.111E-04 0.346E-04 0.160E-20 ort(H,U,f) = 0.108E-04 0.885E-04 0.412E-20
DMP: 29 0.143350788071E+05 0.19499E-01 -0.33461E-04 1280 0.457E-04 0.993E-04
gam= 0.382 g(H,U,f)= 0.884E-05 0.204E-04 0.963E-19 ort(H,U,f) = 0.433E-05 0.518E-04 0.250E-18
DMP: 30 0.143350939532E+05 0.15146E-01 -0.20291E-04 1280 0.293E-04 0.562E-04
gam= 0.382 g(H,U,f)= 0.554E-05 0.122E-04 0.190E-18 ort(H,U,f) = 0.262E-05 0.305E-04 0.493E-18
DMP: 31 0.143351061506E+05 0.12197E-01 -0.12159E-04 1280 0.177E-04 0.331E-04
gam= 0.382 g(H,U,f)= 0.326E-05 0.732E-05 0.824E-16 ort(H,U,f) = 0.195E-05 0.182E-04 0.215E-15
DMP: 32 0.143351155452E+05 0.93946E-02 -0.73177E-05 1280 0.106E-04 0.202E-04
gam= 0.382 g(H,U,f)= 0.212E-05 0.431E-05 0.278E-21 ort(H,U,f) = 0.903E-06 0.108E-04 0.725E-21
DMP: 33 0.143351226746E+05 0.71294E-02 -0.43529E-05 1280 0.643E-05 0.117E-04
gam= 0.382 g(H,U,f)= 0.136E-05 0.254E-05 0.181E-19 ort(H,U,f) = 0.445E-06 0.631E-05 0.474E-19
DMP: 34 0.143351280740E+05 0.53994E-02 -0.25905E-05 1280 0.390E-05 0.675E-05
gam= 0.382 g(H,U,f)= 0.696E-06 0.149E-05 0.248E-16 ort(H,U,f) = 0.331E-06 0.373E-05 0.589E-16
DMP: 35 0.143351320789E+05 0.40049E-02 -0.14967E-05 1280 0.219E-05 0.406E-05
gam= 0.382 g(H,U,f)= 0.391E-06 0.884E-06 0.175E-16 ort(H,U,f) = 0.180E-06 0.221E-05 0.414E-16
DMP: 36 0.143351350040E+05 0.29251E-02 -0.87481E-06 1280 0.128E-05 0.239E-05
gam= 0.382 g(H,U,f)= 0.181E-06 0.524E-06 0.373E-17 ort(H,U,f) = 0.129E-06 0.132E-05 0.880E-17
DMP: 37 0.143351371426E+05 0.21386E-02 -0.50282E-06 1280 0.705E-06 0.144E-05
gam= 0.382 g(H,U,f)= 0.920E-07 0.312E-06 0.354E-23 ort(H,U,f) = 0.772E-07 0.787E-06 0.951E-23
DMP: 38 0.143351387100E+05 0.15674E-02 -0.29347E-06 1280 0.404E-06 0.864E-06
gam= 0.382 g(H,U,f)= 0.447E-07 0.186E-06 0.817E-19 ort(H,U,f) = 0.458E-07 0.470E-06 0.221E-18
DMP: 39 0.143351398686E+05 0.11586E-02 -0.17092E-06 1280 0.230E-06 0.516E-06
gam= 0.382 g(H,U,f)= 0.223E-07 0.111E-06 0.439E-17 ort(H,U,f) = 0.267E-07 0.281E-06 0.105E-16
DMP: 40 0.143351407270E+05 0.85839E-03 -0.10030E-06 1280 0.133E-06 0.308E-06
gam= 0.382 g(H,U,f)= 0.113E-07 0.664E-07 0.104E-19 ort(H,U,f) = 0.158E-07 0.169E-06 0.283E-19
DMP: 41 0.143351413657E+05 0.63874E-03 -0.59270E-07 1280 0.777E-07 0.184E-06
gam= 0.382 g(H,U,f)= 0.578E-08 0.401E-07 0.122E-19 ort(H,U,f) = 0.948E-08 0.102E-06 0.334E-19
DMP: 42 0.143351418435E+05 0.47778E-03 -0.35330E-07 1280 0.459E-07 0.111E-06
gam= 0.382 g(H,U,f)= 0.315E-08 0.244E-07 0.110E-19 ort(H,U,f) = 0.556E-08 0.615E-07 0.266E-19
DMP: 43 0.143351422025E+05 0.35900E-03 -0.21258E-07 1280 0.275E-07 0.670E-07
gam= 0.382 g(H,U,f)= 0.179E-08 0.149E-07 0.129E-24 ort(H,U,f) = 0.321E-08 0.374E-07 0.354E-24
DMP: 44 0.143351424732E+05 0.27065E-03 -0.12892E-07 1280 0.167E-07 0.406E-07
gam= 0.382 g(H,U,f)= 0.101E-08 0.919E-08 0.149E-19 ort(H,U,f) = 0.189E-08 0.229E-07 0.409E-19
DMP: 45 0.143351426779E+05 0.20468E-03 -0.78673E-08 1280 0.102E-07 0.248E-07
gam= 0.382 g(H,U,f)= 0.574E-09 0.569E-08 0.191E-26 ort(H,U,f) = 0.113E-08 0.141E-07 0.523E-26
DMP: 46 0.143351428330E+05 0.15520E-03 -0.48344E-08 1280 0.627E-08 0.152E-07
gam= 0.382 g(H,U,f)= 0.333E-09 0.354E-08 0.330E-22 ort(H,U,f) = 0.680E-09 0.873E-08 0.899E-22
DMP: 47 0.143351429510E+05 0.11798E-03 -0.29883E-08 1280 0.388E-08 0.941E-08
gam= 0.382 g(H,U,f)= 0.195E-09 0.221E-08 0.574E-20 ort(H,U,f) = 0.404E-09 0.543E-08 0.139E-19
DMP: 48 0.143351430407E+05 0.89626E-04 -0.18546E-08 1280 0.241E-08 0.584E-08
gam= 0.382 g(H,U,f)= 0.115E-09 0.139E-08 0.116E-25 ort(H,U,f) = 0.243E-09 0.339E-08 0.314E-25
DMP: 49 0.143351431087E+05 0.68089E-04 -0.11558E-08 1280 0.150E-08 0.364E-08
gam= 0.382 g(H,U,f)= 0.698E-10 0.870E-09 0.207E-21 ort(H,U,f) = 0.146E-09 0.212E-08 0.559E-21
DMP: 50 0.143351431605E+05 0.51726E-04 -0.72297E-09 1280 0.940E-09 0.227E-08
gam= 0.382 g(H,U,f)= 0.436E-10 0.547E-09 0.299E-21 ort(H,U,f) = 0.877E-10 0.133E-08 0.802E-21
DMP: 51 0.143351431999E+05 0.39404E-04 -0.45341E-09 1280 0.591E-09 0.142E-08
gam= 0.382 g(H,U,f)= 0.277E-10 0.345E-09 0.374E-21 ort(H,U,f) = 0.528E-10 0.838E-09 0.100E-20
DMP: 52 0.143351432299E+05 0.30054E-04 -0.28502E-09 1280 0.372E-09 0.891E-09
gam= 0.382 g(H,U,f)= 0.186E-10 0.217E-09 0.418E-21 ort(H,U,f) = 0.313E-10 0.527E-09 0.111E-20
DMP: 53 0.143351432529E+05 0.22960E-04 -0.17962E-09 1280 0.236E-09 0.559E-09
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 3071870 RUNNING AT g002
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions