Yes, both in0 files are incomplete, leading to the error.
Please complete the files in an editor.
How did you initialize hf ? Using the script init_hf at the command
line or using w2web ?
It is unclear to me how you could come to these incomplete in0 files
(unless you started in a new directory and did not finish properly
init_lapw.
Am 27.07.2023 um 21:33 schrieb Brik Hamida:
Dear ,
*) You mentioned that the first bulk MoS2 calculation worked also with
hf, but the second one not. What is the difference between them ?
No difference between them
***)Did you use the init_hf script properly ?
I think yes. I do : 1) pbe calculation + save_lapw
2)init_hf_lapw
3)set NBAND to at least NB_occ + 1 (edit case.inhf)
4)run_kgenhf_lapw
Prepare k-mesh for HF. You may want to use a (commensurate) REDUCED
k-mesh for the HF-potential to save cpu-time.
with k-mesh (eg. 4x4x4): nx= ny= nz=
with commensurate reduced k-mesh (eg. 2x2x2): nx= ny= nz=
*5) run_lapw -hf -redklist
*
*
*
**) *The error is due to bulk.in0. What is in this file ?
*case.n0 :*
TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
NR2V
*case.in0_grr*
KXC EX_SPBE VX_SPBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
R2V
The two files case.in0 and case.in0_grr seem to be incomplete . I
don't know why .However,when the pbe calculation finished , the file
case.in0 is complete:
TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
NR2V IFFT (R2V)
32 32 120 2.00 1 NCON 9 # min IFFT-parameters, enhancement
factor, iprint, NCON n
can you help me
thanks
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