<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear all,</div><div>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:</div><div><div><br></div><div>pp.out<<<<<<</div><div> Program POST-PROC v.5.1.1 starts on 5Sep2015 at 20: 3:43 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL http://www.quantum-espresso.org", </div><div> in publications or presentations arising from this work. More details at</div><div> http://www.quantum-espresso.org/quote</div><div><br></div><div> Parallel version (MPI), running on 1 processors</div><div><br></div><div> Info: using nr1, nr2, nr3 values from input</div><div><br></div><div> Info: using nr1s, nr2s, nr3s values from input</div><div><br></div><div> IMPORTANT: XC functional enforced from input :</div><div> Exchange-correlation = LDA ( 1 1 0 0 0 0)</div><div> Any further DFT definition will be discarded</div><div> Please, verify this is what you really want</div><div><br></div><div> </div><div> G-vector sticks info</div><div> --------------------</div><div> sticks: dense smooth PW G-vecs: dense smooth PW</div></div><div><div> Sum 349 139 55 6701 1657 437</div><div> </div><div><br></div><div> Check: negative/imaginary core charge= -0.000241 0.000000</div><div><br></div><div> Calling punch_plot, plot_num = 11</div><div> Writing data to file Albulkrefpot</div><div> Reading data from file Albulkrefpot</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine chdens (1):</div><div> nx,ny,nz, required</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div></div><div>>>>>>></div><div><br></div><div>The input files of SCF(scf.in) and PP(pp.in) calculation are in the attachment as well as list below:</div><div><br></div><div>scf.in <<<<<<</div><div><div> &control</div><div> calculation='scf'</div><div> restart_mode='from_scratch',</div><div> prefix='PtSe2',</div><div> pseudo_dir = './',</div><div> outdir='./',</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> /</div><div> &system</div><div> ibrav= 12,</div><div> celldm(1)= 7.09991,</div><div> celldm(2)= 1,</div><div> celldm(3)= 1.26657,</div><div> celldm(4)= 0.5,</div><div> nat= 3, ntyp= 2,</div><div> ecutwfc = 10</div><div> ecutrho = 100</div><div> occupations='smearing', smearing='gaussian', degauss=0.001</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0d-9</div><div> mixing_beta = 0.7</div><div> /</div><div> &ions</div></div><div><div>ATOMIC_SPECIES</div><div> Pt 195.09 Pt.pz-nd-rrkjus.UPF</div><div> Se 78.96 Se.pz-n-rrkjus_psl.0.2.UPF</div><div>ATOMIC_POSITIONS (crystal)</div><div>Pt 0.333333333 0.333333333 0.000000000 </div><div>Se 0.666666667 0.666666667 0.267192 </div><div>Se 1.000000000 0.000000000 -0.267192 </div><div>K_POINTS automatic</div><div>8 8 6 1 1 1</div></div><div>>>>>>></div><div><br></div><div>pp.in<<<<<<</div><div><div>&inputPP</div><div> prefix='PtSe2',</div><div> outdir='./',</div><div> plot_num=11</div><div> filplot = 'Albulkrefpot'</div><div>/</div><div>&plot</div><div> iflag=3,</div><div> output_format=3</div><div>/</div></div><div>>>>>>></div><div><pre style="line-height: normal;"><br></pre><pre style="line-height: normal;">According to the input_pp documentation, there is no need to include any of nx, ny, and nz variables in pp.in file.</pre></div><div><pre style="line-height: normal;">And I have search on the internet, and find something(<span style="font-family: Arial; line-height: 23.7999992370605px; white-space: normal;">https://www.mail-archive.com/pw_forum@pwscf.org/msg24783.html</span>), but it did not specify how to solve this problem.</pre></div><div><span style="line-height: 23.7999992370605px;">I will appreciate it if anyone could give me some instructions</span></div><div><br></div><div>Yours sincerely</div><div>Zhishuo Huang</div><div><br></div></div><br><br><span title="neteasefooter"><p> </p></span>