The Li interstitial system has 233 bands and 387 electrons as shown in pw.x calculations.
I guess it's some problem in my setting for the calculation of wstat.x. Or, is it because of the gamma k-point?
Is there any more information I should provide to understand the problem?
Hi, all! I'm running wstat.x on a structure of bulk Li metal with 1 interstitial but encountering the following error: """
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine dfpt (1): fractional occupation degenerate orbitals %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% """
Here's my setting for wstat_control: """ wstat_control: wstat_calculation: S n_pdep_eigen: 200 trev_pdep: 0.00001 """
And my setting for pw.x before performing wstat.x: """ &CONTROL calculation = 'scf' restart_mode = 'from_scratch' wf_collect = .true. outdir = './' prefix = 'i011' etot_conv_thr = 1e-06 pseudo_dir = './' / &SYSTEM ecutwfc = 60 occupations = 'smearing' degauss = 0.01 smearing = 'gaussian' nspin = 1 ntyp = 1 nat = 129 ibrav = 0 / &ELECTRONS electron_maxstep = 200 conv_thr = 1e-07 /
ATOMIC_SPECIES Li 6.94 Li_ONCV_PBE-1.2.upf
K_POINTS gamma
CELL_PARAMETERS angstrom ...... """
The Li interstitial system has 233 bands and 387 electrons as shown in pw.x calculations. I guess it's some problem in my setting for the calculation of wstat.x. Or, is it because of the gamma k-point?
Is there any more information I should provide to understand the problem?
Thanks in advance and have a nice day!
Best,