[Pw_forum] (no subject)

Paolo Giannozzi giannozz at democritos.it
Tue Nov 1 22:27:32 CET 2011

On Nov 1, 2011, at 18:48 , F Anis wrote:
    the same message as
On Nov 1, 2011, at 18:37 , bahaareh tavakoli nejad wrote:
    So, who is who?

> subject:Conversion pseudopotential file with fhi or hgh format to  
> upf format for using in quantum espresso package in suse 11 linux.

subject must be written in the Subject: field. Please read the  
posting guidelines.

> I am performing the following steps:
> 1.open terminal
> 2.run executable file such as fhi2upf.x
> 3.input file:
> 4.type name of input file such as 80.Hg.LDA.fhi
> 5.error:
> read-fhi: assuming abinit format
> at line 100 of file fhi2upf.f90(unit=1, file='80.Hg.LDA.fhi')
> Fortran runtime error:Bad real number in item 1 of list input

there is no such error with the current version of QE:

giannozz at fe12lx:~$ trunk/espresso-4.3.2/upftools/fhi2upf.x 80-Hg.LDA.fhi
Assuming abinit format. First line:
mercury, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/ 
Wang (1992), l= 1 local
Pseudopotential with NLCC successfully read
Confirm or modify l max, l loc (read:  3  1) > 3 1
PPs in FHI format do not contain information on atomic valence  
Provide the label and the occupancy for each atomic wavefunction used  
in the PP generation
If unknown: list valence wfcts and occupancies for the atomic ground  
state in increasing l order: s,p,d,f
Wavefunction # 1: label (e.g. 4s), occupancy > 6s 2.0
Wavefunction # 2: label (e.g. 4s), occupancy > 6p 0.0
Wavefunction # 3: label (e.g. 4s), occupancy > 5d 10.0
Wavefunction # 4: label (e.g. 4s), occupancy > 4f 0.0
Pseudopotential successfully converted
Output PP file in UPF format :  80-Hg.LDA.fhi.UPF
Pseudopotential successfully written
Please review the content of the PP_INFO fields
*** Please TEST BEFORE USING !!! ***
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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