[Wien] hf error -monolayer

[Peter Blaha]

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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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