[QE-users] pw.x wavefunction files
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Dec 9 18:52:16 CET 2020
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.
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (
>> https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!-ocxf2LlJo8UJQELViqIX2-XYfYbTseiX8XOTkgInJIlaZNwNRRESTp0QuW37Q$
>> )
>> users mailing list users at lists.quantum-espresso.org
>>
>> https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!-ocxf2LlJo8UJQELViqIX2-XYfYbTseiX8XOTkgInJIlaZNwNRRESTrbaw6igg$
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201209/641c8ff3/attachment.html>
More information about the users
mailing list