Re: [Pw_forum] error in the Fermi Surface plot
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
To: "pw_forum@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.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 < kvecs_FS.out
The third step is do a nscf calculation using this command pw.x
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 0.00
0.00 0.00 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 -0.25 0.25 -0.25 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 -1.00 -1.00 1.00 1.00 1.00
1.00 -1.00 1.00 -1.00
the last step is using the bands_FS.x bands_fs.out to obtain the
result ,but it always have this error:Image PC
Routine Line Sourcebands_FS.x 00491D2D
Unknown Unknown Unknownbands_FS.x 00490835
Unknown Unknown Unknownbands_FS.x 0044B819
Unknown Unknown Unknownbands_FS.x 0041227A
Unknown Unknown Unknownbands_FS.x 00411A70
Unknown Unknown Unknownbands_FS.x 0040D5F2
Unknown Unknown Unknownbands_FS.x 00408261
MAIN__ 97 bands_FS.f90bands_FS.x 00407B4C
Unknown Unknown Unknownlibc.so.6 003209A1D974
Unknown Unknown Unknownbands_FS.x 00407A59
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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[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.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 < kvecs_FS.out
The third step is do a nscf calculation using this command pw.x
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
0.000.000.00 1.00
-0.0625000.062500 -0.062500 1.00
-0.1250000.125000 -0.125000 1.00
-0.1875000.187500 -0.187500 1.00
-0.250.25 -0.25 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
-1.00 -1.00 1.00
1.00 1.00 1.00
-1.00 1.00 -1.00
the last step is using the bands_FS.x bands_fs.out to obtain the
result ,but it always have this error:
Image PCRoutineLineSource
bands_FS.x 00491D2D Unknown Unknown Unknown
bands_FS.x 00490835 Unknown Unknown Unknown
bands_FS.x 0044B819 Unknown Unknown Unknown
bands_FS.x 0041227A Unknown Unknown Unknown
bands_FS.x 00411A70 Unknown Unknown Unknown
bands_FS.x 0040D5F2 Unknown Unknown Unknown
bands_FS.x 00408261 MAIN__ 97 bands_FS.f90
bands_FS.x 00407B4C Unknown Unknown Unknown
libc.so.6 003209A1D974 Unknown Unknown Unknown
bands_FS.x 00407A59 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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