[Pw_forum] error in the Fermi Surface plot

[nirav msc]

Dear ouyang,
First of all, I am not expert regarding the same query, other can throw more light on it. 

I think the following link of Pw_forum may be helpful regarding the same query. 

http://qe-forge.org/pipermail/pw_forum/2013-February/100965.html
 Thanking you, 

N. Y. Pandya


      From: oyxf328 <oyxf328 at 126.com>
 To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> 
 Sent: Tuesday, 26 April 2016 1:51 PM
 Subject: [Pw_forum] error in the Fermi Surface plot
   

Dear all
      During the fermi surface plot of the PP/example02, in the last step of  bands_FS.x , I found a  problem as follows, could you give some hints ?
        There are no errors in the previous three steps. 
          First, I do a scf calculation using the pw.x <ni.scf_SP.in> ni.scf_SP.out, the input file ni.scf_SP.in is as follows:&control    calculation='scf'    restart_mode='from_scratch',    prefix='ni',    pseudo_dir = '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'    outdir= './tempdir/' / &system    ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,    ecutwfc = 24.0, ecutrho = 288.0,    occupations='smearing',    smearing='methfessel-paxton',    degauss=0.02    nspin=2,    starting_magnetization(1)=0.8 / &electrons    conv_thr = 1.0e-10    mixing_beta = 0.7 /ATOMIC_SPECIES Ni 58.69 Ni.pz-nd-rrkjus.UPFATOMIC_POSITIONS Ni 0.0 0.0 0.0K_POINTS {automatic} 8 8 8 0 0 0
The second step is generate the kpoints using the shell：#Sysname='ni'nabc=' 16 16 16 'n_start=3n_last=6#E_Fermi=`grep Fermi ni.scf_SP.out | cut -c 26-36`a1=`grep 'b(1)' ni.scf_SP.out | cut -c 24-54`a2=`grep 'b(2)' ni.scf_SP.out | cut -c 24-54`a3=`grep 'b(3)' ni.scf_SP.out | cut -c 24-54`
cat > kvecs_FS.in <<EOF$a1$a2$a3$nabc$SysnameEOF
and generate kpoints using this command: kvecs_FS.x  <kvecs_FS.in> kvecs_FS.out
The third step is do a nscf calculation using this command pw.x <ni.fs_SP.in> ni.fs_SP.outthe input file ni.fs_SP.in is following:&control    calculation='bands'    prefix='ni',    pseudo_dir = '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'    outdir= './tempdir/'    verbosity='high' / &system    ibrav=2,    celldm(1) =6.48,    nat=1,    ntyp=1,    ecutwfc = 24.0,    ecutrho = 288.0,    nbnd=8    nspin=2,    starting_magnetization(1)=0.8 / &electrons    diagonalization='cg'    conv_thr = 1.0e-10    mixing_beta = 0.7 /ATOMIC_SPECIES Ni 58.69 Ni.pz-nd-rrkjus.UPFATOMIC_POSITIONS Ni 0.0 0.0 0.0K_POINTS  4913    0.000000    0.000000    0.000000  1.00   -0.062500    0.062500   -0.062500  1.00   -0.125000    0.125000   -0.125000  1.00   -0.187500    0.187500   -0.187500  1.00   -0.250000    0.250000   -0.250000  1.00here i omit other kpoints
Then mv ni.fs_SP.out Bands_SP.out and prepare the input_FS file as follows: 3  6   15.2788ni 16 16 16 -1.000000 -1.000000  1.000000  1.000000  1.000000  1.000000 -1.000000  1.000000 -1.000000
the last step is using the bands_FS.x <Bans_SP.out> bands_fs.out  to obtain the result ,but it always have this error:Image              PC                Routine            Line        Sourcebands_FS.x         0000000000491D2D  Unknown               Unknown  Unknownbands_FS.x         0000000000490835  Unknown               Unknown  Unknownbands_FS.x         000000000044B819  Unknown               Unknown  Unknownbands_FS.x         000000000041227A  Unknown               Unknown  Unknownbands_FS.x         0000000000411A70  Unknown               Unknown  Unknownbands_FS.x         000000000040D5F2  Unknown               Unknown  Unknownbands_FS.x         0000000000408261  MAIN__                     97  bands_FS.f90bands_FS.x         0000000000407B4C  Unknown               Unknown  Unknownlibc.so.6          0000003209A1D974  Unknown               Unknown  Unknownbands_FS.x         0000000000407A59  Unknown               Unknown  Unknown

what's wrong ??? I did it following the example02 step by step.I am looking forward to your kindly suggestions, thanks.

  ouyang 



      


 

 

 

 

 

 

 

 

 

 
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