[Pw_forum] bands_FS.x Unknown----ferimi surface problem

[Paolo Giannozzi]

You can easily verify what is wrong by looking at what happens at line 97
of bands_FS.f90. Note that since v.5.3:

  * Old Fermi Surface plotting tools kvecs_FS.f, bands_FS.f90, in PW/tools/,
    replaced by new code PP/src/fermisurface.f90

P.

On Tue, Apr 26, 2016 at 10:22 AM, oyxf328 <oyxf328 at 126.com> wrote:

> *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 <http://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
>  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  Unknownwhat'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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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