[QE-users] pw.x wavefunction files

[Aaron Friesz]

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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