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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