[Pw_forum] format control in partialdos.f90

hushujun hushujun at 163.com
Wed Dec 16 08:52:06 CET 2015


Dear QE developers:


When I calculate the pdos using projwfc.x, I get the following results in prefix.pdos_tot
---------------------------------------------------------
# ik   
 E (eV)  dosup(E)   dosdw(E)  pdosup(E)  pdosdw(E)
    1 
-56.130  0.206E-02  0.206E-02  0.206E-02  0.206E-02
    1 
---------------------------------------------------------


I found the following format control lines in partialdos.90, like line 166:
---------------------------------------------------------
           WRITE (4,'("# ik   "), advance="NO"')


---------------------------------------------------------


When the code is compiled, the compiler told me:
---------------------------------------------------------
partialdos.f90(166): warning #8043: The extra characters in the format specification will be ignored.   ['("# ik   "), advance="NO"']
           WRITE (4,'("# ik   "), advance="NO"')
--------------------------------^
---------------------------------------------------------


So It seems that the ' is placed in the incorrect position.


When it is modifiled as:
---------------------------------------------------------
WRITE (4,'("# ik   ")', advance="NO")


---------------------------------------------------------


The output prefix.pdos_tot seems correct:
---------------------------------------------------------
# ik    E (eV)  dosup(E)   dosdw(E)  pdosup(E)  pdosdw(E)
    1 -56.130  0.206E-02  0.206E-02  0.206E-02  0.206E-02
---------------------------------------------------------


What I use:
QE version: 5.2.1
Fortran compiler: Intel composer_xe_2015


Thanks for providing the QE package.


Regards


Shujun Hu
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