[QE-users] pw.x wavefunction files

[Pietro Delugas]

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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