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unfolding(BandUP)

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■ bandUP (download and install), 2/June/2016
(https://www.ifm.liu.se/theomod/compphys/band-unfolding/)
1) download
 sudo apt-get install python-numpy
 sudo apt-get install python-scipy
 sudo apt-get install scilab-plotlib
 sudo apt-get install python-qt4
2) Download and license
 GitHub page, Clone or download, Download ZIP
3) unzip $HOME/Downloads/band_unfolding-master.zip
4) cd band*
5) ./build.sh
 default ifort
 ./build.sh ifort
 ./build.sh gfortran
 (ifort: version 12.1.4 (or higher))
 (gfortran: version 5.2 (or higher))
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■ bandUP (PWscf), 2/June/2016
1) cd $HOME/band_unfolding-master/tutorial/Quantum_ESPRESSO/example_2_bulk_Si
2) cd step_1*
 gedit job.sh
 ----
 pwscf=$HOME/espresso-5.4.0/bin/pw.x
 ----
 mpirun -np 4 $pwscf -input bulk_Si_pwscf.in > pwscf.out
 or
 $pwscf -input bulk_Si_pwscf.in > pwscf.out
 ----
 ./job.sh
 cd ..
3) cd step_2*
  cd input_files
  gedit ...
  cd ..
  gedit get*
  ----
  bandup_folder="${HOME}/band_unfolding-master"
  ----
  ./get*
  cd input_files
  copy KPOINTS_supercell.out
  cd ..
-----
What to do with the gerenated "KPOINTS_supercell.out" file:
    * Copy the number of SC-Kpts, as well as their coordinates, and
      paste them into Quantum espresso's ".in" file in the step #3.
        * Remember to use "K_POINTS crystal" in that ".in" file!

modify top of "KPOINTS_supercell.out" like following
---before
70
Reciprocal (fractional) coords. w.r.t. the SCRL vectors:
  -0.50000  -0.50000  -0.50000
   0.47727   0.47727   0.47727
...
---after
70
  -0.50000  -0.50000  -0.50000
   0.47727   0.47727   0.47727
...
---
-----
4) cd step_3*
  past bulk_Si* and remove "Reciprocal (fractional) coords. w.r.t. the SCRL vectors:" line
  gedit job.sh
  ----
  pwscf=$HOME/espresso-5.4.0/bin/pw.x
  ----
  mpirun -np 4 $pwscf -input bulk_Si_pwscf_bands.in > pwscf_bands.out
  or
  $pwscf -input bulk_Si_pwscf_bands.in > pwscf_bands.out
  ----
  ./job.sh
  cd ..
5) cd step_4*
  gedit run_BandUP_and_plot.sh
  ----
  bandup_folder="${HOME}/band_unfolding-master"
  ----

if you failed, you need to remove linked files.
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■ bandUP (Abinit), 2/June/2016
1) cd $HOME/band_unfolding-master/tutorial/ABINIT/example_2_bulk_Si
2) cd step_1*
 gedit job.sh
 ----
 if [ "$NSC_RESOURCE_NAME" == 'triolith' ]; then
    abinit=/usr/local/bin/abinit
 else
    abinit=/usr/local/bin/abinit
 fi
 ----
 mpirun -np 4 $abinit < bulk_Si_chg.files >& log.abinit
 or
 $abinit < bulk_Si_chg.files >& log.abinit
 ----
 ./job.sh
 cd ..
3) cd step_2*
  cd input_files
  gedit ...
  cd ..
  gedit get*
  ----
  bandup_folder="${HOME}/band_unfolding-master"
  ----
  ./get*
  cd input_files
  copy KPOINTS_supercell.out
  cd ..
-----
What to do with the gerenated "KPOINTS_supercell.out" file:
    * Copy the number of SC-Kpts, as well as their coordinates, and
      paste them into Quantum espresso's ".in" file in the step #3.
        * Remember to use "K_POINTS crystal" in that ".in" file!

modify top of "KPOINTS_supercell.out" like following
---before
70
Reciprocal (fractional) coords. w.r.t. the SCRL vectors:
  -0.50000  -0.50000  -0.50000
   0.47727   0.47727   0.47727
...
---after
# K-points
kptopt 0 # Read directly nkpt, kpt, kptnrm and wtk.
nkpt 70
kpt # Direct kpt coordinates follow below
  -0.50000  -0.50000  -0.50000
   0.47727   0.47727   0.47727
...
---
-----
4) cd step_3*
  gedit job.sh
  ----
  if [ "$NSC_RESOURCE_NAME" == 'triolith' ]; then
    abinit=/usr/local/bin/abinit
  else
    abinit=/usr/local/bin/abinit
  fi
  ----
  mpirun -np 4 $abinit < bulk_Si_WF.files >& log.abinit
  or
  $abinit < bulk_Si_WF.files >& log.abinit
  ----
  ./job.sh
  cd ..
5) cd step_4*
  gedit run_BandUP_and_plot.sh
  ----
  bandup_folder="${HOME}/band_unfolding-master"
  ----
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