Problem during ion relaxation

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pooja_gangare
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Problem during ion relaxation

#1 Post by pooja_gangare » 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.

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)             |
|                                                                             |
 -----------------------------------------------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|  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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thank you
with kind regards
Pooja

henrique_miranda
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Re: Problem during ion relaxation

#2 Post by henrique_miranda » Mon Nov 22, 2021 7:09 am

Sorry for the late reply.
When posting a question it is better if you share the INCAR, POSCAR, POTCAR, KPOINTS and OUTCAR file that you used in the calculation.

There are already a few questions about this error in the forum:
forum/viewtopic.php?f=4&t=1491
forum/viewtopic.php?f=4&t=18042

But without knowing the details of your calculation it is difficult help.

pooja_gangare
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Newbie
Posts: 5
Joined: Mon Oct 11, 2021 9:41 am

Re: Problem during ion relaxation

#3 Post by pooja_gangare » Thu Dec 02, 2021 2:48 am

thank you sir
problem was solved

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