GW+BSE

Queries about input and output files, running specific calculations, etc.


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wwlphys
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Posts: 11
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GW+BSE

#1 Post by wwlphys » Mon Jan 31, 2022 2:23 am

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.

alexey.tal
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Re: GW+BSE

#2 Post by alexey.tal » Mon Jan 31, 2022 8:48 am

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.

wwlphys
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Posts: 11
Joined: Wed Nov 13, 2019 12:54 am

Re: GW+BSE

#3 Post by wwlphys » Mon Jan 31, 2022 2:25 pm

Dear Alexey,
Thank you! It is in vasprun.xml.

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