[QE-users] pw.x wavefunction files

[Aaron Friesz]

I'm running qe-6.5, and I have in fact run the program with
collect_wfc=.true. and experience the same behavior.

On Wed, Dec 9, 2020 at 9:46 AM Pietro Delugas <pdelugas at sissa.it> wrote:

> Which version of the code are you running ?
>
> In old versions, collected  wfc files were written in the save directory
> only when collect_wfc=.true. was specified.
>
> Now they are always saved in the collected format, and uncollected ones
> are saved only when the calculation did not terminate correctly.
>
> Most of the times because convergence was not reached.
>
>
>
> Regards  - Pietro
>
>
>
> Sent from Mail
> <https://urldefense.com/v3/__https://go.microsoft.com/fwlink/?LinkId=550986__;!!LIr3w8kk_Xxm!-ocxf2LlJo8UJQELViqIX2-XYfYbTseiX8XOTkgInJIlaZNwNRRESTpa3Va0QA$>
> for Windows 10
>
>
>
> *From: *Aaron Friesz <friesz at usc.edu>
> *Sent: *Wednesday, December 9, 2020 6:37 PM
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject: *[QE-users] pw.x wavefunction files
>
>
>
> Hello,
>
> I've asked previously about this with regards to pp.x, but the problem
> appears to be in pw.x.
>
>
>
> According to the documentation collected waveform files should be created
> in the 'prefix'.save directory (
> https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm68
> <https://urldefense.com/v3/__https://www.quantum-espresso.org/Doc/INPUT_PW.html*idm68__;Iw!!LIr3w8kk_Xxm!-ocxf2LlJo8UJQELViqIX2-XYfYbTseiX8XOTkgInJIlaZNwNRRESTo94smmbQ$>
> ).  If I run the example from 2019 summer school for benzene, this
> happens.  When I run my pw input this does not happen.  Instead I get files
> 'prefix'.wfc1, 'prefix'.wfc2, *etc*, in the run directory that contains
> 'prefix'.save.  Other possibly significant deviations in file output and
> location occur that I can't explain, for example, the pseudo-potential
> files are not copied to 'prefix'.save when using my input.
>
> So my question is two-fold.  Why is this happening? What is the *exact*
> naming structure for files that pp.x will read?
>
>
>
> Find below the two input files in question.
>
>
>
> -----input for benzene example-----
>
>  &CONTROL
>                  calculation = 'scf' ,
>                   pseudo_dir =
> '/project/atanguay_434/friesz/mpdg/qe/pseudo-potentials/' ,
>                       prefix = 'benzene' ,
>  /
>  &SYSTEM
>                        ibrav = 6,
>                            A = 11.0 ,
>                            C = 7.0 ,
>                          nat = 12,
>                         ntyp = 2,
>                      ecutwfc = 20.0 ,
>                      ecutrho = 200.0 ,
>                         nbnd = 16,
>              assume_isolated = 'martyna-tuckerman' ,
>  /
>  &ELECTRONS
>  /
> ATOMIC_SPECIES
>     C    1.00000  C.pbe-rrkjus.UPF
>     H    1.00000  H.pbe-rrkjus.UPF
> ATOMIC_POSITIONS angstrom
>     H      5.500000000    7.985639530    3.500000000
>     C      5.500000000    6.895209220    3.500000000
>     C      6.708938600    6.198125240    3.500000000
>     H      7.652991800    6.743094540    3.500000000
>     C      6.708938600    4.801874700    3.500000000
>     H      7.652991800    4.256905610    3.500000000
>     C      5.500000000    4.104790620    3.500000000
>     H      5.500000000    3.014360430    3.500000000
>     C      4.291061200    4.801874680    3.500000000
>     H      3.347008100    4.256905560    3.500000000
>     C      4.291061300    6.198125280    3.500000000
>     H      3.347008200    6.743094580    3.500000000
> K_POINTS gamma
>
>
>
> ---------my input--------
>
>  &CONTROL
>                  calculation = 'scf' ,
>                   wf_collect = .true. ,
>                   pseudo_dir =
> '/project/atanguay_434/friesz/mpdg/qe/pseudo-potentials/' ,
>                       prefix = 'GaAs' ,
>                    verbosity = 'default' ,
>  /
>  &SYSTEM
>                        ibrav = 6,
>                            A = 20 ,
>                            C = 20 ,
>                          nat = 18,
>                         ntyp = 2,
>                      ecutwfc = 40 ,
>                      ecutrho = 200 ,
>              assume_isolated = 'martyna-tuckerman' ,
>  /
>  &ELECTRONS
>  /
> ATOMIC_SPECIES
>    Ga   69.72300  Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
>    As   74.92160  As.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS angstrom
>    Ga     10.000000000   10.000000000   10.000000000
>    Ga     10.000000000   10.000000000   15.653250000
>    Ga     10.000000000   15.653250000   10.000000000
>    Ga     10.000000000   15.653250000   15.653250000
>    Ga     15.653250000   10.000000000   10.000000000
>    Ga     15.653250000   10.000000000   15.653250000
>    Ga     15.653250000   15.653250000   10.000000000
>    Ga     15.653250000   15.653250000   15.653250000
>    Ga     12.826625000   12.826625000   10.000000000
>    Ga     12.826625000   10.000000000   12.826625000
>    Ga     10.000000000   12.826625000   12.826625000
>    Ga     15.653250000   12.826625000   12.826625000
>    Ga     12.826625000   15.653250000   12.826625000
>    Ga     12.826625000   12.826625000   15.653250000
>    As     11.413312500   11.413312500   11.413312500
>    As     14.239937500   14.239937500   11.413312500
>    As     14.239937500   11.413312500   14.239937500
>    As     11.413312500   14.239937500   14.239937500
> K_POINTS gamma
>
>
>
> Any help or suggestions are appreciated.
>
>
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