[Pw_forum] B3LYP and fhi2upf.x

[IYAD AL-QASIR]

Hello,
-  You do not need to worry about the first ( information) block of your PP
file. So no need to specify the values of rcut, ....
-  Did you try to use the converted pp in QE? if so,  did it run? if not,
what was the message you got?

Kindest Regards,
Iyad


n Mon, Dec 12, 2011 at 8:04 AM, ali ghafari <aaghafari at yahoo.com> wrote:

> Dear QS users
> I want to use B3LYP which is hybrid functional. As I saw in the mailing
> list, I have to consider two points
> 1- using input_dft='B3LYP' in the &system
> 2 - using norm-conserving PPs.
> But the problem is that QE don't have any norm-conserving PPs for Cu, Ca,
> and O. Therefore I tried to use fhi2upf.x for converting Abinit PPs to QE.
> I did following steps and finally the program give me PP while several
> parameters are zero in the PPs such as Rcut, Rcut US, and E pseu.
> Furthermore, I couldn't use it in the calculation.
> I attached several lines of PPs for Cu
>
> Is it Ok or wrong?
> Best wishes
> Ali
>
> ***********************************************
> 1)  /home/........../espresso-4.3.2/upftools/fhi2upf.x
> 2) Input file >  Cu.GGA.fhi
> 3) Confirm or modify l max, l loc (read:  3  0) > 2 0
> 4) Wavefunction # 1: label (e.g. 4s), occupancy > 4S, 2
>    Wavefunction # 2: label (e.g. 4s), occupancy > 3D, 9
>    Wavefunction # 3: label (e.g. 4s), occupancy > 4p, 0
>
> Pseudopotential successfully converted
> Output PP file in UPF format :  Cu.GGA.fhi.UPF
> ************************************
> <UPF version="2.0.1">
>   <PP_INFO>
>     Generated using Fritz-Haber code
>     Author: Author: unknown
>     Generation date: Generation date: as well
>     Pseudopotential type: SL
>     Element: Cu
>     Functional: PBE
>
>     Suggested minimum cutoff for wavefunctions:   0. Ry
>     Suggested minimum cutoff for charge density:   0. Ry
>     The Pseudo was generated with a Non-Relativistic Calculation
>     L component and cutoff radius for Local Potential:  0   0.0000
>
>     Valence configuration:
>     nl pn  l   occ       Rcut    Rcut US       E pseu
>     4S  4  0  2.00      0.000      0.000     0.000000
>     3D  3  2  9.00      0.000      0.000     0.000000
>     4p  4  1  0.00      0.000      0.000     0.000000
>
>     Generation configuration: not available.
>     Comment:
>     copper, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
> (1996), l=
>   </PP_INFO>
>   <!--                               -->
>   <!-- END OF HUMAN READABLE SECTION -->
>   <!--                               -->
>   <PP_HEADER generated="Generated using Fritz-Haber code"
>              author="Author: unknown"
>              date="Generation date: as well"
>              comment="copper, fhi98PP : Trouiller-Martins-type, GGA
> Perdew/Burke/Ernzerhof (1996), l="
>              element="Cu"
>              pseudo_type="SL"
>              relativistic="no"
>              is_ultrasoft="F"
>              is_paw="F"
>              is_coulomb="F"
>              has_so="F"
>              has_wfc="F"
>              has_gipaw="F"
>              paw_as_gipaw="F"
>              core_correction="F"
>              functional="PBE"
>              z_valence="1.100000000000000E+001"
>              total_psenergy="0.000000000000000E+000"
>              wfc_cutoff="0.000000000000000E+000"
>              rho_cutoff="0.000000000000000E+000"
>              l_max="2"
>              l_max_rho="0"
>              l_local="0"
>              mesh_size="525"
>              number_of_wfc="3"
>              number_of_proj="2"/>
>
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-- 
_______________________________
IYAD I. AL-QASIR, PhD
Research Associate

Department of Nuclear Engineering
North Carolina State University
Campus Box 7909
2500 Stinson Dr.
Raleigh, NC 27695-7909
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