[QE-users] pw.x wavefunction files
Aaron Friesz
friesz at usc.edu
Wed Dec 9 22:32:45 CET 2020
I did not realize that was a symptom of a run that maxed out on
iterations. Thanks for pointing that out.
On Wed, Dec 9, 2020 at 9:53 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> Check in the output whether your calculation terminated successfully or
> not. Apparently it did not.
>
> Paolo
>
> On Wed, Dec 9, 2020 at 6:50 PM Aaron Friesz <friesz at usc.edu> wrote:
>
>> 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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>>
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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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