[Pw_forum] Plot fermi surface

[oyxf328]

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.UPF
ATOMIC_POSITIONS
 Ni 0.0 0.0 0.0
K_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=3
n_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
$Sysname
EOF


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.out
the 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.UPF
ATOMIC_POSITIONS
 Ni 0.0 0.0 0.0
K_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  1.00
here i omit other kpoints


Then mv ni.fs_SP.out Bands_SP.out and prepare the input_FS file as follows:
 3  6
   15.2788
ni
 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        Source
bands_FS.x         0000000000491D2D  Unknown               Unknown  Unknown
bands_FS.x         0000000000490835  Unknown               Unknown  Unknown
bands_FS.x         000000000044B819  Unknown               Unknown  Unknown
bands_FS.x         000000000041227A  Unknown               Unknown  Unknown
bands_FS.x         0000000000411A70  Unknown               Unknown  Unknown
bands_FS.x         000000000040D5F2  Unknown               Unknown  Unknown
bands_FS.x         0000000000408261  MAIN__                     97  bands_FS.f90
bands_FS.x         0000000000407B4C  Unknown               Unknown  Unknown
libc.so.6          0000003209A1D974  Unknown               Unknown  Unknown
bands_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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