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:
pp.out<<<<<<
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
http://www.quantum-espresso.org/quote
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 <<<<<<
&control
calculation='scf'
restart_mode='from_scratch',
prefix='PtSe2',
pseudo_dir = './',
outdir='./',
tstress = .true.
tprnfor = .true.
/
&system
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
/
&electrons
conv_thr = 1.0d-9
mixing_beta = 0.7
/
&ions
ATOMIC_SPECIES
Pt 195.09 Pt.pz-nd-rrkjus.UPF
Se 78.96 Se.pz-n-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (crystal)
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
>>>>>>
pp.in<<<<<<
&inputPP
prefix='PtSe2',
outdir='./',
plot_num=11
filplot = 'Albulkrefpot'
/
&plot
iflag=3,
output_format=3
/
>>>>>>
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/[email protected]/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
scf.in
Description: Binary data
pp.in
Description: Binary data
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