[Pw_forum] cp.x and UPF

[Carlo Nervi]

Thanks Paolo.
Below there is the output of the command
"head -55 /opt/QE/pseudo/H.pbe-rrkjus.UPF"
The pseudopotential was generated using ld1.x as included in 4.1CVS 
version. There is a line with

<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso 
(espresso distribution)'

It looks like there is a missing closing bracket ">". Also, the line 
"generated=..." should not be within the PP_INFO section?

I tried to generate the pseudopotentials again (in the dir 
atomic_doc/pseudo_library_PBE/SR, but I got the same output.
Is this the problem?
This means also that in my previous geometry optimization the pw.x 
misunderstood <PP_HEADER>?

I tried to seek into the source code (write_upf.f90), but I cannot 
figure out if something is wrong or not.
For example, st line 105 there is
   write (ounps, '(//a11)', err = 100, iostat = ios) "<PP_HEADER>"
but I cannot see the corresponding output. Furthermore, I found no line 
code that write "<UPF version="2.0.0">" to the file, so I do not know if 
all the code used to write the .UPF file is in write_upf.f90

Thanks,
	Carlo

--------

<UPF version="2.0.0">
   <PP_INFO>
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Author: ADC
     Generation date: 18Mar2009
     Pseudopotential type: USPP
     Element:  H
     Functional: PBE

     Suggested minimum cutoff for wavefunctions:  33. Ry
     Suggested minimum cutoff for charge density: 409. Ry
     The Pseudo was generated with a Scalar-Relativistic Calculation
     L component and cutoff radius for Local Potential:  1   1.1000

     Valence configuration:
     nl pn  l   occ       Rcut    Rcut US       E pseu
     1S  1  0  1.00      1.100      1.200    -0.477209
     Generation configuration:
     1S  1  0  1.00      1.100      1.200    -0.477206
     1S  1  0  0.00      1.100      1.200    -0.100000
     2P  2  1  0.00      1.100      1.100     0.100000

     Pseudization used: rrkj
   </PP_INFO>
   <!--                               -->
   <!-- END OF HUMAN READABLE SECTION -->
   <!--                               -->
   <PP_HEADER generated='Generated using "atomic" code by A. Dal Corso 
(espresso distribution)'
              author="ADC"
              date="18Mar2009"
              comment=""
              element=" H"
              pseudo_type="USPP"
              relativistic="scalar"
              is_ultrasoft="T"
              is_paw="F"
              is_coulomb="F"
              has_so="F"
              has_wfc="F"
              has_gipaw="F"
              core_correction="F"
              functional="PBE                 "
              z_valence="1.000000000000000E+000"
              total_psenergy="-9.172935822760049E-001"
              wfc_cutoff="3.279813167018209E+001"
              rho_cutoff="4.090511048910868E+002"
              l_max="1"
              l_max_rho="2"
              l_local="1"
              mesh_size="929"
              number_of_wfc="1"
              number_of_proj="2"/>
   <PP_MESH dx="1.250000000000000E-002" mesh="929" 
xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="1.000000000000000E+000">
     <PP_R type="real" size="929" columns="4">



Paolo Giannozzi ha scritto:
> On Apr 1, 2009, at 21:16 , Carlo Nervi wrote:
> 
>> However, when I try to use cp.x for MD the following message appears:
>>
>>  Reading pseudopotential for specie #  1 from file :
>>    /opt/QE/pseudo/H.pbe-rrkjus.UPF
>>    file type is  0: Old CPV NC PP
> 
> $ grep 'file type is' */*f90
> (found in CPV/read_pseudo.f90)
> 
> $ vi CPV/read_pseudo.f90
> ...
>            info = check_file_type( is )
>            SELECT CASE (info)
>            CASE (0)
>               WRITE( stdout,"(3X,'file type is ',I2,': Old CPV NC  
> PP')") info
> ...
> 
> let us look into check_file_type:
> 
>    !  0   file is unknown (guess: old CPV norm-conserving format)
> ...
>    ! 20   file is UPF
> 
> So we get 0 instead of the correct code 20, set here:
> 
>    OPEN( UNIT = pseudounit, FILE = TRIM(filename), STATUS = 'OLD' )
>    header_loop: do while (ios == 0)
>      read ( pseudounit, *, iostat = ios, err = 200) dummy
>      if (matches ("<PP_HEADER>", dummy) ) then
>        info = 20
>        exit header_loop
> 
> So <PP_HEADER> is not found in the upf file. Is it there or not?
> 
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
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> 


-- 
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Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855   -   Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy
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