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 for Windows 10 From: Aaron Friesz Sent: Wednesday, December 9, 2020 6:37 PM To: Quantum ESPRESSO users Forum 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 ). 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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