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) > users mailing list [email protected] > 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
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