[Pw_forum] problems with STM simulation

Cao TF tfcao at theory.issp.ac.cn
Wed Aug 31 08:27:34 CEST 2011


Dear QE users
   I want to get the STM image of hydrogen chemisorbed  on graphene.As it required,I have down the SCF and NSCF calculation. When I try to get the STM image with pp.x, it gives the follow errors.   Here I also give my input file,and hope that you can give me some suggestions.
  &INPUTPP
 prefix = 'graphene',
 outdir ='./tmp' ,
 filplot = 'graphene-1.0' ,
 sample_bias = 0.068d0 ,
 plot_num = 5 ,
/
&PLOT
 nfile = 1,
 filepp(1) = 'graphene_1.0',
 weight(1) = 1.0 ,
 iflag = 3,
 output_format= 5,
 fileout = 'graphene_1.0.xsf',
 e1(1)=1,e2(1)=0,e3(1)=0,
 e1(2)=0,e2(2)=1,e3(2)=0,
 e1(3)=0,e2(3)=0,e3(3)=1,
 x0(1)=0,x0(2)=0,x0(3)=0.5,
/
The output file

     Program POST-PROC v.4.2.1  starts on 31Aug2011 at 13:51:14

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "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/wiki/index.php/Citing_Quantum-ESPRESSO
     file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized
     file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized

     negative rho (up, down):  0.724E-04 0.103E-03

     Calling punch_plot, plot_num =   5

     negative rho (up, down):  0.724E-04 0.103E-03
  SPIN UP

     workfunction     =   -32.0771 +-    18.6272 eV
     without exchcorr =   -16.8136 +-    15.4478 eV
  SPIN DOWN

     workfunction     =   -31.9865 +-    18.6314 eV
     without exchcorr =   -16.8136 +-    15.4478 eV

     Work function written on file workf
     Planar mean charge written on file charge
     Use the true wfcs
     Sample bias          =  0.9252 eV

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     error while reading from file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
~                                                                                                                                                                                
~                                                                                                                                                                                
~Research laboratory for Computational Materials Science. Institute of Solid State Physis. CAS                                                                                                                                                                                 

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