I am trying to learn the BSE GW calculations in VASP. Using the procedure described on the VASP website.

I am stuck at the last step 5 (BSE calculation). I didn't get any error in the 5th step but calculations are not proceeding. Here I am adding the tail of output corresponding to 5th step:

LDA part: xc-table for Pade appr. of Perdew\
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\
 the WAVECAR file was read sucessfully\
 initial charge from wavefunction\
 the WAVEDER file was read successfully\
energies w=\

 responsefunction array rank= 176\
 allocating   0 responsefunctions rank=   176\
 allocating   0 responsefunctions rank=   176\
 Doing            0  frequencies in blocks of            0\
 allocating two-electron 4 orbital integral table   4   8   4   8\
 BSE (scaLAPACK) single prec attempting allocation of   0.019 Gbyte  rank=   6170\
 BSE setting up matrix\
 reading now WFULL0001.tmp\
 reading now WFULL0003.tmp\
 reading now WFULL0006.tmp\
 reading now WFULL0008.tmp\
 reading now WFULL0011.tmp\
 reading now WFULL0012.tmp\
 reading now WFULL0007.tmp\
 reading now WFULL0015.tmp\
| reading now WFULL0005.tmp\
 reading now WFULL0014.tmp\
 reading now WFULL0016.tmp\
 reading now WFULL0009.tmp\
 reading now WFULL0002.tmp\
 reading now WFULL0004.tmp\
.reading now WFULL0010.tmp\
........|......... BSE redistributing all elements\

 BSE diagonalizing matrix (scaLAPACKaware)\
 BSE calculating oscillator strength\

After this, calculations are not proceeding. I tried with some other settings as well and tried many attempts but nothing works out. If someone is familiar with these calculations, please suggest.

  • $\begingroup$ Seems the calculation is done. Can you find the section of 'opticaltransitions' in vasprun.xml? $\endgroup$ Apr 16, 2022 at 9:55
  • $\begingroup$ Thank you so much for your response. yes, I searched in the vasprun.xml file of the 5th step, this 'opticaltransitions' section is present. $\endgroup$ Apr 16, 2022 at 12:39
  • $\begingroup$ I gave my +1 long ago, but I wonder if you've made any progress on this in the last 6+ months? Please update us if you found the answer! $\endgroup$ Oct 26, 2022 at 3:31
  • $\begingroup$ I am not aware why the 5th step is not working, but as per suggestion, I check out that 'opticaltransitions' is present in vasprun.xml. $\endgroup$ Oct 26, 2022 at 17:13
  • $\begingroup$ I tried this for the Si system. For another system, I tried and still had the same problem. This time also 5th step was not working and I didn't find this time 'opticaltransitions' tag. $\endgroup$ Oct 27, 2022 at 6:38


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