I'm getting the following error when I'm try to run a GW calculation - would appreciate it it the issue could be looked into; thanks!
I'm using VASP 6.3.1 with intelmpi
Below is my INCAR, and the output up to the error
INCAR:
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# template_INCAR_g0w0
# start parameters
ISTART = 1
SYSTEM = template_g0w0
# method and accuracy/precision
PREC = accurate
ALGO = EVGW0
GGA = PE
LHFCALC = .TRUE.
HFSCREEN = 0.11
# HFSCREEN value from: https://doi.org/10.1063/1.2404663 discussion
# does it matter if keep the xc tags for gw?
# electronic optimization
ENCUT = 600
# for qe pwscf calculation: 1 Ry = 13.6056980659 eV
NELM = 1
EDIFF = 1e-5
LMAXMIX = 4
# 4 for d elements, 6 for f elements
# ionic relaxation
#EDIFFG = -0.01
#NSW = 100
#IBRION = -1
#ISIF = 2
# optical calculations
#NBANDS = 1200
#LOPTICS = .TRUE.
#LPEAD = .TRUE.
#OMEGAMAX = 40
# g0w0
ENCUTGW = 400
#ENCUTGWSOFT = 400
NOMEGA = 80
# number of imaginary time grid points; make sure can be divided by total number of nodes for efficiency
NBANDS = 800
#NBANDSGW = 400
NELMGW = 1
# smearing and broadening
ISMEAR = 0
SIGMA = 0.01
# spin considerations
ISPIN = 2
# performance optimization
#NCORE = 10
# 10 cores/node
#KPAR = 4
NTAUPAR = 1
# output writing
#LORBIT = 11
LWAVE = .TRUE.
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running on 80 total cores
distrk: each k-point on 80 cores, 1 groups
distr: one band on 1 cores, 80 groups
vasp.6.3.1 04May22 (build Jul 22 2022 15:58:29) complex
POSCAR found type information on POSCAR GaNiO H
POSCAR found : 4 types and 86 ions
Reading from existing POTCAR
-----------------------------------------------------------------------------
| |
| 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 will be used
-----------------------------------------------------------------------------
| |
| 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). |
| |
-----------------------------------------------------------------------------
Reading from existing POTCAR
-----------------------------------------------------------------------------
| |
| ----> 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.). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 default for ENCUTGWSOFT is different in this version of VASP. |
| If you wish to obtain identical results as using pre vasp.6.3 |
| please manually set ENCUTGWSOFT =400 in the INCAR file. |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR GaNiO H
POSCAR found : 4 types and 86 ions
found WAVECAR, reading the header
WAVECAR: different cutoff or change in lattice found
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
available memory per node: 76.15 GB, setting MAXMEM to 77973
The Fermi energy was updated, please check that it is located mid-gap
values below the HOMO (VB) or above the LUMO (CB) will cause erroneous energies
E-fermi : -2.2847
calculate exact exchange contribution
the WAVEDER file was read successfully
energies w=
0.000 0.000 0.601 0.000 1.202 0.000 1.801 0.000
2.397 0.000 2.990 0.000 3.579 0.000 4.164 0.000
4.744 0.000 5.318 0.000 5.887 0.000 6.450 0.000
7.006 0.000 7.557 0.000 8.101 0.000 8.640 0.000
9.173 0.000 9.700 0.000 10.223 0.000 10.741 0.000
11.254 0.000 11.764 0.000 12.270 0.000 12.773 0.000
13.275 0.000 13.774 0.000 14.273 0.000 14.771 0.000
15.270 0.000 15.770 0.000 16.272 0.000 16.776 0.000
17.284 0.000 17.796 0.000 18.313 0.000 18.836 0.000
19.367 0.000 19.906 0.000 20.455 0.000 21.014 0.000
21.585 0.000 22.170 0.000 22.769 0.000 23.386 0.000
24.021 0.000 24.676 0.000 25.355 0.000 26.058 0.000
26.790 0.000 27.553 0.000 28.351 0.000 29.187 0.000
30.065 0.000 30.992 0.000 31.971 0.000 33.010 0.000
34.116 0.000 35.297 0.000 36.564 0.000 37.927 0.000
39.400 0.000 40.999 0.000 42.743 0.000 44.653 0.000
46.760 0.000 49.094 0.000 51.698 0.000 54.623 0.000
57.935 0.000 61.716 0.000 66.076 0.000 71.158 0.000
77.158 0.000 84.349 0.000 93.119 0.000 104.047 0.000
118.031 0.000 136.545 0.000 162.185 0.000 200.000 0.000
responsefunction array rank= 45120
LDA part: xc-table for Pade appr. of Perdew
min. memory requirement per mpi rank 95301.6 MB, per node 190603.3 MB
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| This job will probably crash, due to insufficient memory available. |
| Available memory per mpi rank: 77973 MB, required memory: 95301 MB. |
| Reducing NTAUPAR or using more computing nodes might solve this |
| problem. |
| |
-----------------------------------------------------------------------------
allocating 1 responsefunctions rank= 45120
allocating 1 responsefunctions rank= 45120
Doing 1 frequencies on each core in blocks of 1
NQ= 1 0.0000 0.0000 0.0000,
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mpi.F at line: 1825 |
| |
| M_sumb_d: invalid vector size n -223338496 |
| |
-----------------------------------------------------------------------------
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srun --ntasks-per-node=2 vasp_std
