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VASP+phono3py (Fe2VTaAl, kappa lattice)

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■ VASP+phono3py

□ Phono3py (Thermal conductivity with relaxation time approximation)
・ The single mode relaxation time approximation (RTA)
・ Linearized phonon Boltzmann equation.
・ Very simple phonon-boundary scattering model
-----
・ cubic anharmonic force constant (3rd)
・ Fermi’s golden rule > Im (self energy) = G
・ Phonon lifetime t = 1/2G
・ Simplify Phonon lifetime t by SMRT

□ fundamental input file
1. gedit INCAR
----------INCAR----------
  PREC = Accurate
IBRION = -1
# ENCUT = 500
 EDIFF = 1.0e-08
ISMEAR = 0; SIGMA = 0.01
 IALGO = 38
 LREAL = .FALSE.
 LWAVE = .FALSE.
LCHARG = .FALSE.
------------------------------
2. gedit POSCAR-unitcell
----------PSOCAR-unitcell----------

Generated by cif2cell 1.2.10.
 1.0
  8.153180000000001   0.000000000000000   0.000000000000000
  4.076590000000000   7.060861001627210   0.000000000000000
  4.076590000000000   2.353620333875737   6.657043593688318
  Al   V  Fe  Ta
   8   7  16   1
Direct
  0.250000000000000   0.250000000000000   0.250000000000000
  0.250000000000000   0.750000000000000   0.750000000000000
  0.250000000000000   0.250000000000000   0.750000000000000
  0.750000000000000   0.750000000000000   0.250000000000000
  0.750000000000000   0.250000000000000   0.250000000000000
  0.750000000000000   0.750000000000000   0.750000000000000
  0.750000000000000   0.250000000000000   0.750000000000000
  0.250000000000000   0.750000000000000   0.250000000000000
  0.000000000000000   0.000000000000000   0.000000000000000
  0.000000000000000   0.500000000000000   0.500000000000000
  0.000000000000000   0.000000000000000   0.500000000000000
  0.500000000000000   0.500000000000000   0.000000000000000
  0.500000000000000   0.000000000000000   0.000000000000000
  0.500000000000000   0.000000000000000   0.500000000000000
  0.000000000000000   0.500000000000000   0.000000000000000
  0.125000000000000   0.125000000000000   0.125000000000000
  0.375000000000000   0.375000000000000   0.375000000000000
  0.125000000000000   0.625000000000000   0.625000000000000
  0.125000000000000   0.125000000000000   0.625000000000000
  0.625000000000000   0.625000000000000   0.125000000000000
  0.625000000000000   0.125000000000000   0.125000000000000
  0.625000000000000   0.625000000000000   0.625000000000000
  0.625000000000000   0.125000000000000   0.625000000000000
  0.125000000000000   0.625000000000000   0.125000000000000
  0.375000000000000   0.875000000000000   0.875000000000000
  0.375000000000000   0.375000000000000   0.875000000000000
  0.875000000000000   0.875000000000000   0.375000000000000
  0.875000000000000   0.375000000000000   0.375000000000000
  0.875000000000000   0.875000000000000   0.875000000000000
  0.875000000000000   0.375000000000000   0.875000000000000
  0.375000000000000   0.875000000000000   0.375000000000000
  0.500000000000000   0.500000000000000   0.500000000000000
------------------------------

□ thermal conductivity calculation by use of fc3
1. phono3py -d --dim="2 2 2" -c POSCAR-unitcell
2. gedit fc3run
----------fc3run----------
#! /bin/csh -f
#

#set max = `sed -n -e 's/num_displacements_created: //1p' disp_fc3.yaml`
set max = 5440
set No = 2721
echo $No, $max
while ( $No <= $max )
  echo "*******************************************"
  echo $No"/"$max
  date
  if ( $No < 10) then
    mkdir disp-0000$No
    mv POSCAR-0000$No ./disp-0000$No/POSCAR
    cp POTCAR ./disp-0000$No/POTCAR
    cp INCAR ./disp-0000$No/INCAR
    cd disp-0000$No
  endif
  if ( 10 <= $No && $No < 100) then
    mkdir disp-000$No
    mv POSCAR-000$No ./disp-000$No/POSCAR
    cp POTCAR ./disp-000$No/POTCAR
    cp INCAR ./disp-000$No/INCAR
    cd disp-000$No
  endif
  if ( 100 <= $No && $No < 1000) then
    mkdir disp-00$No
    mv POSCAR-00$No ./disp-00$No/POSCAR
    cp POTCAR ./disp-00$No/POTCAR
    cp INCAR ./disp-00$No/INCAR
    cd disp-00$No
  endif
  if ( 1000 <= $No && $No < 10000) then
    mkdir disp-0$No
    mv POSCAR-0$No ./disp-0$No/POSCAR
    cp POTCAR ./disp-0$No/POTCAR
    cp INCAR ./disp-0$No/INCAR
    cd disp-0$No
  endif
  if ( 10000 <= $No && $No < 100000) then
    mkdir disp-$No
    mv POSCAR-$No ./disp-$No/POSCAR
    cp POTCAR ./disp-$No/POTCAR
    cp INCAR ./disp-$No/INCAR
    cd disp-$No
  endif
  mpirun -np 8 /home/wien2k3/vasp/vasp.5.3/vasp
#
mpirun -machinefile $HOME/machinefile -env I_MPI_DEVICE sock -np 4 /home/student/vasp/vasp.5.3/vasp -r ssh
  cd ..
  @ No = $No + 1
end
------------------------------
3. chmod +x fc3run
4. fc3run
5. phono3py --cf3 disp-{00001..00231}/vasprun.xml
6.
phono3py --dim="2 2 2" -c POSCAR-unitcell
7.
phono3py --fc3 --fc2 --dim="2 2 2" --mesh="11 11 11" -c POSCAR-unitcell --br --bmfp 0.05 --tmin=0 --tmax=1000 --tstep=10

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■ benchmark
----------
Speck: Intel(R) CoreTM i7-4770 CPU@3.40 GHz, 15.3 GB
Compiler: OpenMPI + intel compiler(2013) + MKL
mpirun -np 2 /home/wien2k3/vasp/vasp.5.3/vasp

# fc3 calculation
1 data / 2 days / 2 core
8162 x 2 days = 16324 days = 44.7 years
If you can use 100 core, you finish this calculation in 44.7/(100/2) = ca. 1 years
If you can use 200 core, you finish this calculation in 44.7/(200/2) = ca. 6 months
----------
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