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 <[email protected]> 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 <[email protected]> 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 <[email protected]> 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$> >>> for Windows 10 >>> >>> >>> >>> *From: *Aaron Friesz <[email protected]> >>> *Sent: *Wednesday, December 9, 2020 6:37 PM >>> *To: *Quantum ESPRESSO users Forum <[email protected]> >>> *Subject: *[QE-users] pw.x wavefunction files >>> >>> >>> >>> Hello, >>> >>> I've asked previously about this with regards to pp.x, but the problem >>> appears to be in pw.x. >>> >>> >>> >>> According to the documentation collected waveform files should be >>> created in the 'prefix'.save directory ( >>> https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm68 >>> <https://urldefense.com/v3/__https://www.quantum-espresso.org/Doc/INPUT_PW.html*idm68__;Iw!!LIr3w8kk_Xxm!-ocxf2LlJo8UJQELViqIX2-XYfYbTseiX8XOTkgInJIlaZNwNRRESTo94smmbQ$> >>> ). 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 [email protected] >>> >>> 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 >> <https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!6XTpHyFeu-QkrTQM-ahinAOkQ46PxwEqahN6H_91FfB20dHMf_qMgqUWvriWiw$> >> ) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> <https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!6XTpHyFeu-QkrTQM-ahinAOkQ46PxwEqahN6H_91FfB20dHMf_qMgqVRTsq8vQ$> > > > > -- > 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX ( > https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!6XTpHyFeu-QkrTQM-ahinAOkQ46PxwEqahN6H_91FfB20dHMf_qMgqUWvriWiw$ > ) > users mailing list [email protected] > > https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!6XTpHyFeu-QkrTQM-ahinAOkQ46PxwEqahN6H_91FfB20dHMf_qMgqVRTsq8vQ$
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