[Pw_forum] pp.x Error in routine chdens (1): nx, ny, nz, required

黄志硕 111hzs at 163.com
Sat Sep 5 15:17:10 CEST 2015

Dear all,
I am calculating the work function following the example in $PWscf-5.1.1_DIR/PP/examples/WorkFct_example. When I perform the calculation by "./run_example", everything is fine. But when I did my own calculation with the similar input like the WorkFct_example, there was an error in the output file of the pp.x, which is named pp.out by me:

     Program POST-PROC v.5.1.1 starts on  5Sep2015 at 20: 3:43 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at

     Parallel version (MPI), running on     1 processors

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = LDA ( 1  1  0  0 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     G-vector sticks info
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         349     139     55                 6701     1657     437

     Check: negative/imaginary core charge=   -0.000241    0.000000

     Calling punch_plot, plot_num =  11
     Writing data to file  Albulkrefpot
     Reading data from file  Albulkrefpot

     Error in routine chdens (1):
     nx,ny,nz, required

     stopping ...

The input files of SCF(scf.in) and PP(pp.in) calculation are in the attachment as well as list below:

scf.in <<<<<<
    pseudo_dir = './',
    tstress = .true.
    tprnfor = .true.
    ibrav= 12,
    celldm(1)= 7.09991,
    celldm(2)= 1,
    celldm(3)= 1.26657,
    celldm(4)= 0.5,
    nat= 3, ntyp= 2,
    ecutwfc = 10
    ecutrho = 100
    occupations='smearing', smearing='gaussian', degauss=0.001
    conv_thr =  1.0d-9
    mixing_beta = 0.7
 Pt  195.09  Pt.pz-nd-rrkjus.UPF
 Se  78.96  Se.pz-n-rrkjus_psl.0.2.UPF
Pt       0.333333333   0.333333333   0.000000000   
Se       0.666666667   0.666666667   0.267192        
Se       1.000000000   0.000000000  -0.267192        
K_POINTS automatic
8 8 6 1 1 1

   filplot = 'Albulkrefpot'

According to the input_pp documentation, there is no need to include any of nx, ny, and nz variables in pp.in file.
And I have search on the internet, and find something(https://www.mail-archive.com/pw_forum@pwscf.org/msg24783.html), but it did not specify how to solve this problem.
I will appreciate it if anyone could give me some instructions

Yours sincerely
Zhishuo Huang

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