BSE ERROR The derivative of the wavefunctions with respect t

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BSE ERROR The derivative of the wavefunctions with respect t

Postby camille » Wed Jul 04, 2018 3:55 pm

Dear all,

I am following the following tutorial () and when going from the GW0 (step 3) to BSE the calculation cannot finish.
I was wondering, is it normal that despite the WAVEDER is read there is no value of omega (w)?
Could it be the issue?

I am running on vasp.5.4.1

Cheers,
Camille



1. Here is the slurm.out file
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
reading WAVECAR
VASP.5.3 WAVECAR encountered
the WAVECAR file was read successfully
initial charge from wavefunction

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 : 5.8629

the WAVEDER file was read successfully
energies w=


responsefunction array rank= 200
allocating 0 responsefunctions rank= 200
Doing 0 frequencies on each core in blocks of 0
reading now WFULL0001.tmp
reading now WFULL0002.tmp
reading now WFULL0003.tmp
reading now WFULL0004.tmp
reading now WFULL0005.tmp
reading now WFULL0006.tmp
reading now WFULL0007.tmp
reading now WFULL0008.tmp
reading now WFULL0009.tmp
reading now WFULL0010.tmp
reading now WFULL0011.tmp
reading now WFULL0012.tmp
reading now WFULL0013.tmp
reading now WFULL0014.tmp
reading now WFULL0015.tmp
reading now WFULL0016.tmp
allocating two-electron 4 orbital integral table 4 8 4 8
BSE (scaLAPACK) attempting allocation of 0.016 Gbyte rank= 6170
BSE setting up matrix
|.........|......... BSE redistributing all elements

BSE diagonalizing matrix (scaLAPACKaware)
BSE calculating oscillator strength


2. Here is the end of my OUTCAR

Bands included in the BSE
VB(min)= 1 VB(max)= 4
CB(min)= 5 CB(max)= 12

electron-hole pairs beyond OMEGAMAX are removed OMEGAMAX= 20.00000
W is read from the files WXXXX.tmp or WFULLXXXX.tmp if present
BSE (scaLAPACK) attempting allocation of 0.016 Gbyte rank= 6170

total amount of memory used by VASP on root node 196103. kBytes
========================================================================

base : 30000. kBytes
nonl-proj : 5542. kBytes
fftplans : 62. kBytes
grid : 219. kBytes
one-center: 6. kBytes
HF : 9. kBytes
nonlr-proj: 133. kBytes
wavefun : 6082. kBytes
response : 138240. kBytes
bse : 15810. kBytes

BLAS level 3 operations / number of FFT's:
number of FFTs for wave wavefunctions 2592. fft
number of operations in four-orbital integrals 64.31 Gflops, 4874688. fft
BSESET: cpu time 66.3076: real time 67.2655
BSESUM: cpu time 0.0000: real time 0.0002

total amount of memory used by VASP on root node 51765. kBytes
========================================================================

base : 30000. kBytes
nonl-proj : 5542. kBytes
fftplans : 62. kBytes
grid : 219. kBytes
one-center: 6. kBytes
HF : 9. kBytes
nonlr-proj: 133. kBytes
wavefun : 0. kBytes
response : 0. kBytes
bse : 15794. kBytes

BSEDIAG: cpu time 13.1119: real time 13.1805
BSEOSZI: cpu time 3.4442: real time 3.4464
camille
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