Problem during ion relaxation
Posted: Mon Oct 11, 2021 9:42 am
Dear sir,
I'm trying to perform the ion relaxation of my system. I got this message and i don't know how to proceed. Kindly help me with this.
thank you
with kind regards
Pooja
I'm trying to perform the ion relaxation of my system. I got this message and i don't know how to proceed. Kindly help me with this.
Code: Select all
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running on 8 total cores
distrk: each k-point on 8 cores, 1 groups
distr: one band on 1 cores, 8 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 23 2021 18:03:57) complex
POSCAR found type information on POSCAR Ni La
POSCAR found : 2 types and 23 ions
scaLAPACK will be used
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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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| 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 !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
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| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
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LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.103121469293E+07 -0.10312E+07 -0.13975E+07 520 0.555E+04 0.260E+03
DAV: 2 -0.888824332926E+06 0.14239E+06 -0.84549E+05 576 0.380E+04 0.177E+03
DAV: 3 -0.357877055323E+06 0.53095E+06 -0.90858E+04 536 0.847E+03 0.357E+02
DAV: 4 -0.184747245486E+06 0.17313E+06 -0.29953E+04 576 0.352E+03 0.685E+02
DAV: 5 -0.155824751966E+06 0.28922E+05 -0.13461E+04 568 0.233E+03 0.871E+02
DAV: 6 -0.159306206170E+06 -0.34815E+04 -0.84184E+03 576 0.206E+03 0.892E+02
DAV: 7 -0.159958243265E+06 -0.65204E+03 -0.58599E+03 576 0.138E+03 0.935E+02
DAV: 8 -0.163029253002E+06 -0.30710E+04 -0.46229E+03 576 0.159E+03 0.962E+02
DAV: 9 -0.160707122872E+06 0.23221E+04 -0.42839E+03 576 0.115E+03 0.107E+03
DAV: 10 -0.157697739974E+06 0.30094E+04 -0.52940E+03 576 0.141E+03 0.108E+03
DAV: 11 -0.149213909518E+06 0.84838E+04 -0.72241E+03 568 0.153E+03 0.121E+03
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 4009
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
/var/spool/pbs/mom_priv/jobs/1744.hpcmaster.SC: line 13: fg: no job control
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---------------------------------------------------------------------------------------------------------------------------------------------------with kind regards
Pooja