[QE-users] PP calculations do not produce 3D xsf format

[Jibiao Li]

Dear All


Here I am reporting a small bug in PP calculations using the following parameters

                    plot_num = 0,
                       iflag = 3 ,
               output_format = 3 ,
I am sure that 3D xcrysden format with user a specified region does not work.




My calculations always show "writting data to be plotted to file *.xsf" but never finish




     Calling punch_plot, plot_num =   0
     Writing data to file  mol_den
     Reading data from file  mol_den

     Writing data to be plotted to file mol_den.xsf

 

Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Publons: https://publons.com/researcher/2283103/jibiao-li/
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
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