Hi, I carried out GW+BSE calculation, but I can not find dielectric function in the output. My calculation procedure is:
first step: GW
the INCAR is
ISMEAR = 0
SIGMA = 0.05
ALGO = EVGW0
LOPTICS = .TRUE.
LPEAD = .TRUE.
NELMGW = 4
MAXMEM = 7848
LWAVE = .TRUE.
tail of the stdout is
performed 3557000 updates of chi_q(r,r)
total number of BLAS operations 409494.38 Gflops
resolving degeneracies of screened two electron integrals
calculate QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 4
writing wavefunctions
entering main loop
Computing time is 1 Hours : 20 Min : 4 Sec.
Second step: BSE
the INCAR is
ISMEAR = 0
SIGMA = 0.05
ALGO = BSE
NBANDSO = 4 ; NBANDSV = 8
OMEGAMAX = 100
MAXMEM = 7848
tail of the stdout is
reading now WFULL0001.tmp
BSE (scaLAPACK) attempting allocation of 0.000 Gbyte rank= 32
allocating two-electron 4 orbital integral table 4 8 4 1
BSE setting up matrix
BSE redistributing all elements
BSE diagonalizing double prec. matrix (PDSYEVX_ZHEEVX)
BSE writing out 0 eigenvectors
BSE calculating oscillator strength
Computing time is 0 Hours : 0 Min : 46 Sec.
All the input files and the OUTCARs are attached.
GW+BSE
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Re: GW+BSE
Hi,
If there is no error or warning, the BSE dielectric function should be written into the vasprun.xml file.
Also, you have not attached the files.
If there is no error or warning, the BSE dielectric function should be written into the vasprun.xml file.
Also, you have not attached the files.
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- Newbie
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Re: GW+BSE
Dear Alexey,
Thank you! It is in vasprun.xml.
Thank you! It is in vasprun.xml.