[Wannier] silicane bandstructure
bssraju at iitk.ac.in
bssraju at iitk.ac.in
Thu Feb 25 06:34:29 CET 2016
sir,
i am raju, trying to do wannier2vides calculations.but it is giving the
problem as below
Copyright (C) 2009-2013 Intel Corporation. All rights reserved.
Intel(R) Inspector XE 2013 (build 328075)
Copyright (C) 2009-2013 Intel Corporation. All rights reserved.
Intel(R) VTune(TM) Amplifier XE 2013 (build 328102)
Copyright (C) 2009-2013 Intel Corporation. All rights reserved.
Intel(R) Advisor XE 2013 (build 316162)
Copyright (C) 2009-2013 Intel Corporation. All rights reserved.
Intel(R) Inspector XE 2013 (build 328075)
Copyright (C) 2009-2013 Intel Corporation. All rights reserved.
Intel(R) VTune(TM) Amplifier XE 2013 (build 328102)
Copyright (C) 2009-2013 Intel Corporation. All rights reserved.
Intel(R) Advisor XE 2013 (build 316162)
/home/bssraju/gnr/files/silicane.bkp : starting
executables directory: /home/bssraju/Software/QE/espresso-5.1.1/bin
pseudo directory: /home/bssraju/Software/QE/upf_files/
temporary directory: /home/bssraju/gnr/files/silicane/tmp
checking that needed directories and files exist... done
running pw.x as : mpirun -n 40
/home/bssraju/Software/QE/espresso-5.1.1/bin/pw.x
cleaning /home/bssraju/gnr/files/silicane/tmp... done
running the scf calculation... done
running the nscf calculation... done
running wannier90.x as :
/home/bssraju/Software/QE/espresso-5.1.1/bin/wannier90.x
running pw2wannier90.x as:
/home/bssraju/Software/QE/espresso-5.1.1/bin/pw2wannier90.x
running Wannier2ViDES as:
/home/bssraju/Software/QE/espresso-5.1.1/bin/Wannier2ViDES
running wannier90 -pp for silicane... done
running pw2wannier90 in stand-alone mode for silicane... done
running wannier90 for silicane... done
running W2V for silicane... seedname >> length of NR in A >>
Dist cutoff value in A >> 2 -1.45687303000000
4.43513043000000
10.2904663800000
1.08903743000000
3 3.01152349000000 -0.481309000000000
11.6022431600000
2.86478400000000
4 1.43729304000000 3.15092026000000
-10.1488713000000
-0.195172740000000
forrtl: severe (24): end-of-file during read, unit 8, file
/home/bssraju/gnr/files/silicane.bkp/results_silicane/silicane_centres.xyz
Image PC Routine Line Source
Wannier2ViDES 000000000040F065 Unknown Unknown Unknown
Wannier2ViDES 0000000000403817 Unknown Unknown Unknown
Wannier2ViDES 0000000000402BD6 Unknown Unknown Unknown
libc.so.6 0000003021A1ED1D Unknown Unknown Unknown
Wannier2ViDES 0000000000402AC9 Unknown Unknown Unknown
done
the input files are given below.
&control
calculation='nscf'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
prefix='silicane_abc'
wf_collect = .true.
/
&system
ibrav=0,
nat=4, ntyp=2,
ecutwfc=50.d0,
ecutrho=500.d0,
nbnd=16,nosym=.true.,
occupations='smearing',
smearing='gauss',
degauss=0.02
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.3,
conv_thr = 1.0d-6
/
ATOMIC_SPECIES
H 1.007940 H.pbe-rrkjus.UPF
Si 28.085500 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Si 0.935 0.590 1.882
Si 2.510 3.151 1.986
H 2.779 3.322 2.256
H 1.402 0.859 1.612
CELL_PARAMETERS angstrom
3.84 0.00 0.00
-1.92 3.32 0.00
0.00 0.00 10.56
K_POINTS crystal
100
0.00000000 0.00000000 0.00000000 1.000000e-02
0.00000000 0.10000000 0.00000000 1.000000e-02
0.00000000 0.20000000 0.00000000 1.000000e-02
0.00000000 0.30000000 0.00000000 1.000000e-02
0.00000000 0.40000000 0.00000000 1.000000e-02
0.00000000 0.50000000 0.00000000 1.000000e-02
0.00000000 0.60000000 0.00000000 1.000000e-02
0.00000000 0.70000000 0.00000000 1.000000e-02
0.00000000 0.80000000 0.00000000 1.000000e-02
0.00000000 0.90000000 0.00000000 1.000000e-02
0.10000000 0.00000000 0.00000000 1.000000e-02
0.10000000 0.10000000 0.00000000 1.000000e-02
0.10000000 0.20000000 0.00000000 1.000000e-02
0.10000000 0.30000000 0.00000000 1.000000e-02
0.10000000 0.40000000 0.00000000 1.000000e-02
0.10000000 0.50000000 0.00000000 1.000000e-02
0.10000000 0.60000000 0.00000000 1.000000e-02
0.10000000 0.70000000 0.00000000 1.000000e-02
0.10000000 0.80000000 0.00000000 1.000000e-02
0.10000000 0.90000000 0.00000000 1.000000e-02
0.20000000 0.00000000 0.00000000 1.000000e-02
0.20000000 0.10000000 0.00000000 1.000000e-02
0.20000000 0.20000000 0.00000000 1.000000e-02
0.20000000 0.30000000 0.00000000 1.000000e-02
0.20000000 0.40000000 0.00000000 1.000000e-02
0.20000000 0.50000000 0.00000000 1.000000e-02
0.20000000 0.60000000 0.00000000 1.000000e-02
0.20000000 0.70000000 0.00000000 1.000000e-02
0.20000000 0.80000000 0.00000000 1.000000e-02
0.20000000 0.90000000 0.00000000 1.000000e-02
0.30000000 0.00000000 0.00000000 1.000000e-02
0.30000000 0.10000000 0.00000000 1.000000e-02
0.30000000 0.20000000 0.00000000 1.000000e-02
0.30000000 0.30000000 0.00000000 1.000000e-02
0.30000000 0.40000000 0.00000000 1.000000e-02
0.30000000 0.50000000 0.00000000 1.000000e-02
0.30000000 0.60000000 0.00000000 1.000000e-02
0.30000000 0.70000000 0.00000000 1.000000e-02
0.30000000 0.80000000 0.00000000 1.000000e-02
0.30000000 0.90000000 0.00000000 1.000000e-02
0.40000000 0.00000000 0.00000000 1.000000e-02
0.40000000 0.10000000 0.00000000 1.000000e-02
0.40000000 0.20000000 0.00000000 1.000000e-02
0.40000000 0.30000000 0.00000000 1.000000e-02
0.40000000 0.40000000 0.00000000 1.000000e-02
0.40000000 0.50000000 0.00000000 1.000000e-02
0.40000000 0.60000000 0.00000000 1.000000e-02
0.40000000 0.70000000 0.00000000 1.000000e-02
0.40000000 0.80000000 0.00000000 1.000000e-02
0.40000000 0.90000000 0.00000000 1.000000e-02
0.50000000 0.00000000 0.00000000 1.000000e-02
0.50000000 0.10000000 0.00000000 1.000000e-02
0.50000000 0.20000000 0.00000000 1.000000e-02
0.50000000 0.30000000 0.00000000 1.000000e-02
0.50000000 0.40000000 0.00000000 1.000000e-02
0.50000000 0.50000000 0.00000000 1.000000e-02
0.50000000 0.60000000 0.00000000 1.000000e-02
0.50000000 0.70000000 0.00000000 1.000000e-02
0.50000000 0.80000000 0.00000000 1.000000e-02
0.50000000 0.90000000 0.00000000 1.000000e-02
0.60000000 0.00000000 0.00000000 1.000000e-02
0.60000000 0.10000000 0.00000000 1.000000e-02
0.60000000 0.20000000 0.00000000 1.000000e-02
0.60000000 0.30000000 0.00000000 1.000000e-02
0.60000000 0.40000000 0.00000000 1.000000e-02
0.60000000 0.50000000 0.00000000 1.000000e-02
0.60000000 0.60000000 0.00000000 1.000000e-02
0.60000000 0.70000000 0.00000000 1.000000e-02
0.60000000 0.80000000 0.00000000 1.000000e-02
0.60000000 0.90000000 0.00000000 1.000000e-02
0.70000000 0.00000000 0.00000000 1.000000e-02
0.70000000 0.10000000 0.00000000 1.000000e-02
0.70000000 0.20000000 0.00000000 1.000000e-02
0.70000000 0.30000000 0.00000000 1.000000e-02
0.70000000 0.40000000 0.00000000 1.000000e-02
0.70000000 0.50000000 0.00000000 1.000000e-02
0.70000000 0.60000000 0.00000000 1.000000e-02
0.70000000 0.70000000 0.00000000 1.000000e-02
0.70000000 0.80000000 0.00000000 1.000000e-02
0.70000000 0.90000000 0.00000000 1.000000e-02
0.80000000 0.00000000 0.00000000 1.000000e-02
0.80000000 0.10000000 0.00000000 1.000000e-02
0.80000000 0.20000000 0.00000000 1.000000e-02
0.80000000 0.30000000 0.00000000 1.000000e-02
0.80000000 0.40000000 0.00000000 1.000000e-02
0.80000000 0.50000000 0.00000000 1.000000e-02
0.80000000 0.60000000 0.00000000 1.000000e-02
0.80000000 0.70000000 0.00000000 1.000000e-02
0.80000000 0.80000000 0.00000000 1.000000e-02
0.80000000 0.90000000 0.00000000 1.000000e-02
0.90000000 0.00000000 0.00000000 1.000000e-02
0.90000000 0.10000000 0.00000000 1.000000e-02
0.90000000 0.20000000 0.00000000 1.000000e-02
0.90000000 0.30000000 0.00000000 1.000000e-02
0.90000000 0.40000000 0.00000000 1.000000e-02
0.90000000 0.50000000 0.00000000 1.000000e-02
0.90000000 0.60000000 0.00000000 1.000000e-02
0.90000000 0.70000000 0.00000000 1.000000e-02
0.90000000 0.80000000 0.00000000 1.000000e-02
0.90000000 0.90000000 0.00000000 1.000000e-02
cat > silicane.win << EOF
num_bands = 16
num_wann = 6
dis_froz_max = 0.0d0
dis_froz_min = -4.6d0
dis_conv_tol = 1.0E-9
conv_tol = 1.0d-9
dis_num_iter = 20000
num_iter = 1000
num_print_cycles = 10
search_shells = 100
bands_plot = true
hr_plot = true
guiding_centres = true
write_xyz = true
begin kpoint_path
G 0.00 0.00 0.00 M 0.50 0.00 0.00
M 0.50 0.00 0.00 K 0.33 0.33 0.00
K 0.33 0.33 0.00 G 0.00 0.00 0.00
end kpoint_path
Begin Atoms_Cart
Si 0.935 0.590 1.882
Si 2.510 3.151 1.986
H 2.779 3.322 2.256
H 1.402 0.859 1.612
End Atoms_Cart
Begin Unit_Cell_Cart
3.84 0.00 0.00
-1.92 3.32 0.00
0.00 0.00 10.56
End Unit_Cell_Cart
Begin Projections
random
End Projections
mp_grid = 10 10 1
begin kpoints
0.00000000 0.00000000 0.00000000 1.000000e-02
0.00000000 0.10000000 0.00000000 1.000000e-02
0.00000000 0.20000000 0.00000000 1.000000e-02
0.00000000 0.30000000 0.00000000 1.000000e-02
0.00000000 0.40000000 0.00000000 1.000000e-02
0.00000000 0.50000000 0.00000000 1.000000e-02
0.00000000 0.60000000 0.00000000 1.000000e-02
0.00000000 0.70000000 0.00000000 1.000000e-02
0.00000000 0.80000000 0.00000000 1.000000e-02
0.00000000 0.90000000 0.00000000 1.000000e-02
0.10000000 0.00000000 0.00000000 1.000000e-02
0.10000000 0.10000000 0.00000000 1.000000e-02
0.10000000 0.20000000 0.00000000 1.000000e-02
0.10000000 0.30000000 0.00000000 1.000000e-02
0.10000000 0.40000000 0.00000000 1.000000e-02
0.10000000 0.50000000 0.00000000 1.000000e-02
0.10000000 0.60000000 0.00000000 1.000000e-02
0.10000000 0.70000000 0.00000000 1.000000e-02
0.10000000 0.80000000 0.00000000 1.000000e-02
0.10000000 0.90000000 0.00000000 1.000000e-02
0.20000000 0.00000000 0.00000000 1.000000e-02
0.20000000 0.10000000 0.00000000 1.000000e-02
0.20000000 0.20000000 0.00000000 1.000000e-02
0.20000000 0.30000000 0.00000000 1.000000e-02
0.20000000 0.40000000 0.00000000 1.000000e-02
0.20000000 0.50000000 0.00000000 1.000000e-02
0.20000000 0.60000000 0.00000000 1.000000e-02
0.20000000 0.70000000 0.00000000 1.000000e-02
0.20000000 0.80000000 0.00000000 1.000000e-02
0.20000000 0.90000000 0.00000000 1.000000e-02
0.30000000 0.00000000 0.00000000 1.000000e-02
0.30000000 0.10000000 0.00000000 1.000000e-02
0.30000000 0.20000000 0.00000000 1.000000e-02
0.30000000 0.30000000 0.00000000 1.000000e-02
0.30000000 0.40000000 0.00000000 1.000000e-02
0.30000000 0.50000000 0.00000000 1.000000e-02
0.30000000 0.60000000 0.00000000 1.000000e-02
0.30000000 0.70000000 0.00000000 1.000000e-02
0.30000000 0.80000000 0.00000000 1.000000e-02
0.30000000 0.90000000 0.00000000 1.000000e-02
0.40000000 0.00000000 0.00000000 1.000000e-02
0.40000000 0.10000000 0.00000000 1.000000e-02
0.40000000 0.20000000 0.00000000 1.000000e-02
0.40000000 0.30000000 0.00000000 1.000000e-02
0.40000000 0.40000000 0.00000000 1.000000e-02
0.40000000 0.50000000 0.00000000 1.000000e-02
0.40000000 0.60000000 0.00000000 1.000000e-02
0.40000000 0.70000000 0.00000000 1.000000e-02
0.40000000 0.80000000 0.00000000 1.000000e-02
0.40000000 0.90000000 0.00000000 1.000000e-02
0.50000000 0.00000000 0.00000000 1.000000e-02
0.50000000 0.10000000 0.00000000 1.000000e-02
0.50000000 0.20000000 0.00000000 1.000000e-02
0.50000000 0.30000000 0.00000000 1.000000e-02
0.50000000 0.40000000 0.00000000 1.000000e-02
0.50000000 0.50000000 0.00000000 1.000000e-02
0.50000000 0.60000000 0.00000000 1.000000e-02
0.50000000 0.70000000 0.00000000 1.000000e-02
0.50000000 0.80000000 0.00000000 1.000000e-02
0.50000000 0.90000000 0.00000000 1.000000e-02
0.60000000 0.00000000 0.00000000 1.000000e-02
0.60000000 0.10000000 0.00000000 1.000000e-02
0.60000000 0.20000000 0.00000000 1.000000e-02
0.60000000 0.30000000 0.00000000 1.000000e-02
0.60000000 0.40000000 0.00000000 1.000000e-02
0.60000000 0.50000000 0.00000000 1.000000e-02
0.60000000 0.60000000 0.00000000 1.000000e-02
0.60000000 0.70000000 0.00000000 1.000000e-02
0.60000000 0.80000000 0.00000000 1.000000e-02
0.60000000 0.90000000 0.00000000 1.000000e-02
0.70000000 0.00000000 0.00000000 1.000000e-02
0.70000000 0.10000000 0.00000000 1.000000e-02
0.70000000 0.20000000 0.00000000 1.000000e-02
0.70000000 0.30000000 0.00000000 1.000000e-02
0.70000000 0.40000000 0.00000000 1.000000e-02
0.70000000 0.50000000 0.00000000 1.000000e-02
0.70000000 0.60000000 0.00000000 1.000000e-02
0.70000000 0.70000000 0.00000000 1.000000e-02
0.70000000 0.80000000 0.00000000 1.000000e-02
0.70000000 0.90000000 0.00000000 1.000000e-02
0.80000000 0.00000000 0.00000000 1.000000e-02
0.80000000 0.10000000 0.00000000 1.000000e-02
0.80000000 0.20000000 0.00000000 1.000000e-02
0.80000000 0.30000000 0.00000000 1.000000e-02
0.80000000 0.40000000 0.00000000 1.000000e-02
0.80000000 0.50000000 0.00000000 1.000000e-02
0.80000000 0.60000000 0.00000000 1.000000e-02
0.80000000 0.70000000 0.00000000 1.000000e-02
0.80000000 0.80000000 0.00000000 1.000000e-02
0.80000000 0.90000000 0.00000000 1.000000e-02
0.90000000 0.00000000 0.00000000 1.000000e-02
0.90000000 0.10000000 0.00000000 1.000000e-02
0.90000000 0.20000000 0.00000000 1.000000e-02
0.90000000 0.30000000 0.00000000 1.000000e-02
0.90000000 0.40000000 0.00000000 1.000000e-02
0.90000000 0.50000000 0.00000000 1.000000e-02
0.90000000 0.60000000 0.00000000 1.000000e-02
0.90000000 0.70000000 0.00000000 1.000000e-02
0.90000000 0.80000000 0.00000000 1.000000e-02
0.90000000 0.90000000 0.00000000 1.000000e-02
end kpoints
EOF
cat > silicane.pw2wan.in << EOF
&inputpp
outdir='$TMP_DIR/'
prefix='silicane_abc'
seedname = 'silicane'
write_mmn = true
write_amn = true
write_unk = false
wan_mode = 'standalone'
/
EOF
cat > silicane.w2v.in << EOF
silicane
200
4
/
please help me sir
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