[Wien] hf error -monolayer

[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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