[Pw_forum] Problem with projwfc.x in SOC calculation

Akmal Khan khanakmal982 at gmail.com
Fri Jan 19 11:18:32 CET 2018


Dear QE users and experts,

                             I am doing SOC calcualtion with relativistic
pseudopotentials using quantum espresso 5.4.0. But the projwfc.x for Pdos
is exiting without any crash file. the output for pdos is shown below. Any
idea about this problem will be very helpful.

             file Mo.rel-pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s)  4D 4D
renormalized
               file S.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  3P 3P
renormalized
               file Si.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  3S
renormalized
               file C.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P 2P
renormalized

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          47      47     15                 6153     6153    1063
     Max          48      48     16                 6190     6190    1090
     Sum         379     379    121                49325    49325    8601


     Check: negative/imaginary core charge=   -0.000016    0.000000

     negative rho (up, down):  7.062E-03 0.000E+00

     Gaussian broadening (read from input): ngauss,degauss=   1    0.009000


     Calling projwave_nc ....



Thank You,
A.Khan
M.phil Research Student
Hazara University
Pakistan
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