Unexpected error during GW calculation

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Unexpected error during GW calculation

Postby wvno2 » Thu Dec 21, 2017 3:53 am

Hello,

I'd like to ask about the reason of the error during GW0 calculation. I set 4 iteration steps for GW0, and first 3 steps have done normally. However, the error occurred during the early stage of 4th step. The error is like below;

=====================================================================================================================
allocating 7 responsefunctions rank= 21120
shmem allocating 2 responsefunctions rank= 21120
response function shared by NCSHMEM nodes 1
Doing 7 frequencies on each core in blocks of 2
NQ= 1 0.0000 0.0000 0.0000,
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|..... ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30827.7295110498562 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -19.2644672650508397 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30827.7267355460717 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -19.2616917612633003 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30828.8876769525123 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -20.4226331677044719 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30827.8823177503400 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -19.4172739655321145 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30828.8291202964028 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -20.3640765115946394 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30827.7295110498562 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -19.2644672650508397 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30828.8593270545789 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -20.3942832697734389 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30828.8593270545789 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -20.3942832697734389 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30828.8291202964028 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -20.3640765115946394 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30827.7376913601074 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -19.2726475752996969 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30828.9376980511333 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -20.4726542663255096 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30828.8790767342762 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -20.4140329494689610 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30828.8790767342762 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -20.4140329494689610 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30827.8100160497415 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -19.3449722649356666 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30827.8225099866359 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -19.3574662018277301 24 5 1 5 1
ERROR in DETERMINE_SLOT_INTER_WEIGHT: the frequency range is not sufficient 30827.8537494637239 130.0408478
SCREENED_TWO_ELECTRON_CACHED involved bands 30808.4650437848068 -19.3887056789158585 24 5 1 5 1
--------------------------------------------------------------------------
A system call failed during shared memory initialization that should
not have. It is likely that your MPI job will now either abort or
experience performance degradation.

Local host: lmn001
System call: unlink(2) /tmp/openmpi-sessions-kwangnam@lmn001_0/29591/1/13/vader_segment.lmn001.13
Error: No such file or directory (errno 2)
--------------------------------------------------------------------------
=====================================================================================================================

So far I've been done many GW calculations, but this is the first time to see the error like this. Please suggest any advice that would help to solve this error. Let me show my INCAR below;

ISTART = 1 !0 0 start from scratch, 1 use old WAVECAR
ICHARG = 0 !2 1 use old CHGCAR, 2 superposition atoms, +10 Fix CHG
ISMEAR = 0 ! -5 Tetra+Blochl, 0 Gaussian, >=1 MP
SIGMA = 0.05 ! Width smearing
EDIFF = 1.0E-5 ! Electronic convergence criterium
NELM = 4
PREC = Normal ! used precision
LREAL = .FALSE.
LWAVE = .TRUE. ! Write the WAVECAR file
LCHARG = .TRUE. ! Write the CHGCAR fianceele
LVHAR = .TRUE. ! write the LOCPOT file (electrostatic potential)
ENCUT = 475 ! Kinetic energy cutoff (ENMAX - O_GW:434)

NBANDS = 480 ! Increase it when unoccupied bands are considered (check # of occupied bands)
LOPTICS = .TRUE.
PRECFOCK = fast ! used PRECFOCK = Normal (default) for high quality calculations
ALGO = GW0
NOMEGA = 100

LORBIT = 10
EMIN = -20
EMAX = 20
NEDOS = 4001

Thank you so much.

Best regards,
Kwangnam Kim
wvno2
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Posts: 5
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