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
