[QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1

[Paolo Giannozzi]

In line 291 of Module/mm_dispersion.f90, replace line
       IF ( ionode ) THEN
with
       IF ( ionode .AND. ALLOCATED(R_vdw) ) THEN
It is fixed in the development version, soon to be released

Paolo

On 08/03/2023 02:41, 526587466--- via users wrote:
> Dear Developers,
> 
> Recently I did a test abou the ph calulcation with  
>   vdw_corr='grimme-d2' for ph calculation in QE7.1 version.  It prints 
> the error in the ph calculation, as follows,
> 
>       Parameters for Dispersion (Grimme-D2) Correction:
>       -------------------------------------------------
>         atom      VdW radius       C_6
> 
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> ph.x               00000000010D293A  for__signal_handl     Unknown  Unknown
> libpthread-2.17.s  0000149F4F86D630  Unknown               Unknown  Unknown
> ph.x               0000000000B8FBE9  Unknown               Unknown  Unknown
> ph.x               00000000008664F1  Unknown               Unknown  Unknown
> ph.x               0000000000774BFD  Unknown               Unknown  Unknown
> ph.x               00000000004BD7FF  Unknown               Unknown  Unknown
> ph.x               000000000041A7C2  Unknown               Unknown  Unknown
> ph.x               0000000000414F0E  Unknown               Unknown  Unknown
> ph.x               0000000000414E62  Unknown               Unknown  Unknown
> libc-2.17.so       0000149F4ED77555  __libc_start_main     Unknown  Unknown
> ph.x               0000000000414D69  Unknown               Unknown  Unknown
> 
> 
> In addition,  it works fine if this parameter vdw_corr='grimme-d2' is 
> not set.
> 
> Thanks
> 
> Roc
> 
> HTU
> 
> 
> 
> 
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216