地域密着型エリア広告配信リクルートの地域密着型広告ドコイク?アドネットワーク Ads by ドコイク?[無料でホームページを作成] [通報・削除依頼]
[無料でホームページを作成] [通報・削除依頼]

PWscf(gallery PAW)

 ここではPWscfを用いた入力ファイルとその結果を掲載していく。
--------------------------------------------------------------------------------
※ テトラヘドロン法でDOSを描くには、テトラヘドロン法でSCF計算(pw.x)し、$dosのネイムリストにdegaussを与えない場合に可能となる(html形式のマニュアルに書かれていたが見逃していた)。下記の結果は他の形式での結果。
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_DOS.html#idp26288 の Important ! を見るとよい。
--------------------------------------------------------------------------------
CentOS6.4 (Final) 64-bit
プロセッサ: Intel® Core™ i7-2700K CPU @ 3.50GHz × 8
メモリ: 15.6 GiB
espresso-5.1
コンパイラ: ifort 13.1.1
VESTA v.2.1.6
-----
PAW: PSLibrary 0.3.1: http://theossrv1.epfl.ch/Main/Pseudopotentials

DOS: http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_postproc.pdf 
BAND: http://people.sissa.it/~degironc/QE-Tutorial/tutorial_pwscf_ex.pdf
-----
■ Fe2VAl

ecutwfc = 40 , ecutrho = 160
DOS calculation: nbnd='36',


ecutwfc = 40 , ecutrho = 160


ecutwfc = 30 , ecutrho = 120
 

ecutwfc = 40 , ecutrho = 160

□ Command (SCF Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 '/home/vasp/espresso-5.1/bin/pw.x' < input.pw
-----
Please, change username.
copy&paste /PSEUDOPOTENTIALS_TOT/V.pbe-spn-kjpaw_psl.0.2.3.UPF to PSEUDOPOTENTIALS folder

□ (CPU time = 29.39 s, 1.2 GB)
input.pw
-----
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  pseudo_dir = '/home/vasp/espresso-5.1/pbe.0.3.1/PSEUDOPOTENTIALS/' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 10.8945922199,
                         nat = 4,
                        ntyp = 3,
                     ecutwfc = 40 ,
                     ecutrho = 160 ,
                 occupations = 'tetrahedra' ,
                     degauss = 0.02 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1,
   starting_magnetization(2) = 1,
   starting_magnetization(3) = 1,
           tot_magnetization = -1 ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   Fe   55.84700  Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
    V   50.94150  V.pbe-spn-kjpaw_psl.0.2.3.UPF
   Al   26.98154  Al.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
   Fe      0.250000000    0.250000000    0.250000000    
   Fe      0.750000000    0.750000000    0.750000000    
    V      0.500000000    0.500000000    0.500000000    
   Al      0.000000000    0.000000000    0.000000000    
K_POINTS automatic
  4 4 4   1 1 1
-----


□ Command (DOS Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 '/home/vasp/espresso-5.1/bin/projwfc.x' < input_dos.pw
mpirun -np 4 '/home/vasp/espresso-5.1/bin/projwfc.x' < input.pr.in
-----

□ input_dos.pw ( about 1m8.78 s, 0.85 GB)
-----
 &CONTROL
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                  pseudo_dir = '/home/vasp/espresso-5.1/pbe.0.3.1/PSEUDOPOTENTIALS/' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 10.8945922199,
                         nat = 4,
                        ntyp = 3,
                     ecutwfc = 40 ,
                     ecutrho = 160 ,
                 occupations = 'tetrahedra' ,
                     degauss = 0.02 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1,
   starting_magnetization(2) = 1,
   starting_magnetization(3) = 1,
           tot_magnetization = -1 ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   Fe   55.84700  Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
    V   50.94150  V.pbe-spn-kjpaw_psl.0.2.3.UPF
   Al   26.98154  Al.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
   Fe      0.250000000    0.250000000    0.250000000    
   Fe      0.750000000    0.750000000    0.750000000    
    V      0.500000000    0.500000000    0.500000000    
   Al      0.000000000    0.000000000    0.000000000    
K_POINTS automatic
  12 12 12   1 1 1
-----


□ input.pr.in (about 27 s, 0.6 GB)
-----
 &PROJWFC
                     degauss = 0.006 ,
                      DeltaE = 0.03 ,
 /
-----

□ Fermi Energy
grep Fermi input.pw.out
the Fermi energy is    16.3423 ev

□ gnuplot (DOS plot)
-----
gnuplot
plot '/home/username/espresso-5.1/PWscf_calc/Fe2VAl/pwscf.pdos_tot' using ($1-16.3423):2 w l t "Fe2VAl PAW(pbe.0.3.1)"
set xrange[-10:6]
set xlabel "Energy / eV"
set ylabel "Density of State / eV"
replot
-----


□ Command (Bands Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 '/home/vasp/espresso-5.1/bin/projwfc.x' < input_bands.pw
-----

□ input_bands.pw
-----
 &CONTROL
                 calculation = 'bands' ,
                restart_mode = 'from_scratch' ,
                  pseudo_dir = '/home/vasp/espresso-5.1/pbe.0.3.1/PSEUDOPOTENTIALS/' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 10.8945922199,
                         nat = 4,
                        ntyp = 3,
                     ecutwfc = 40 ,
                     ecutrho = 160 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1,
   starting_magnetization(2) = 1,
   starting_magnetization(3) = 1,
           tot_magnetization = -1 ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   Fe   55.84700  Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
    V   50.94150  V.pbe-spn-kjpaw_psl.0.2.3.UPF
   Al   26.98154  Al.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
   Fe      0.250000000    0.250000000    0.250000000    
   Fe      0.750000000    0.750000000    0.750000000    
    V      0.500000000    0.500000000    0.500000000    
   Al      0.000000000    0.000000000    0.000000000    
K_POINTS crystal
          99
   0.750000000    0.500000000    0.250000000      1.000000000
   0.737500000    0.500000000    0.262500000      1.000000000
   0.725000000    0.500000000    0.275000000      1.000000000
   0.712500000    0.500000000    0.287500000      1.000000000
   0.700000000    0.500000000    0.300000000      1.000000000
   0.687500000    0.500000000    0.312500000      1.000000000
   0.675000000    0.500000000    0.325000000      1.000000000
   0.662500000    0.500000000    0.337500000      1.000000000
   0.650000000    0.500000000    0.350000000      1.000000000
   0.637500000    0.500000000    0.362500000      1.000000000
   0.625000000    0.500000000    0.375000000      1.000000000
   0.612500000    0.500000000    0.387500000      1.000000000
   0.600000000    0.500000000    0.400000000      1.000000000
   0.587500000    0.500000000    0.412500000      1.000000000
   0.575000000    0.500000000    0.425000000      1.000000000
   0.562500000    0.500000000    0.437500000      1.000000000
   0.550000000    0.500000000    0.450000000      1.000000000
   0.537500000    0.500000000    0.462500000      1.000000000
   0.525000000    0.500000000    0.475000000      1.000000000
   0.512500000    0.500000000    0.487500000      1.000000000
   0.500000000    0.500000000    0.500000000      1.000000000
   0.480000000    0.480000000    0.480000000      1.000000000
   0.460000000    0.460000000    0.460000000      1.000000000
   0.440000000    0.440000000    0.440000000      1.000000000
   0.420000000    0.420000000    0.420000000      1.000000000
   0.400000000    0.400000000    0.400000000      1.000000000
   0.380000000    0.380000000    0.380000000      1.000000000
   0.360000000    0.360000000    0.360000000      1.000000000
   0.340000000    0.340000000    0.340000000      1.000000000
   0.320000000    0.320000000    0.320000000      1.000000000
   0.300000000    0.300000000    0.300000000      1.000000000
   0.280000000    0.280000000    0.280000000      1.000000000
   0.260000000    0.260000000    0.260000000      1.000000000
   0.240000000    0.240000000    0.240000000      1.000000000
   0.220000000    0.220000000    0.220000000      1.000000000
   0.200000000    0.200000000    0.200000000      1.000000000
   0.180000000    0.180000000    0.180000000      1.000000000
   0.160000000    0.160000000    0.160000000      1.000000000
   0.140000000    0.140000000    0.140000000      1.000000000
   0.120000000    0.120000000    0.120000000      1.000000000
   0.100000000    0.100000000    0.100000000      1.000000000
   0.080000000    0.080000000    0.080000000      1.000000000
   0.060000000    0.060000000    0.060000000      1.000000000
   0.040000000    0.040000000    0.040000000      1.000000000
   0.020000000    0.020000000    0.020000000      1.000000000
   0.000000000    0.000000000    0.000000000      1.000000000
   0.017241379    0.017241379    0.000000000      1.000000000
   0.034482759    0.034482759    0.000000000      1.000000000
   0.051724138    0.051724138    0.000000000      1.000000000
   0.068965517    0.068965517    0.000000000      1.000000000
   0.086206897    0.086206897    0.000000000      1.000000000
   0.103448276    0.103448276    0.000000000      1.000000000
   0.120689655    0.120689655    0.000000000      1.000000000
   0.137931034    0.137931034    0.000000000      1.000000000
   0.155172414    0.155172414    0.000000000      1.000000000
   0.172413793    0.172413793    0.000000000      1.000000000
   0.189655172    0.189655172    0.000000000      1.000000000
   0.206896552    0.206896552    0.000000000      1.000000000
   0.224137931    0.224137931    0.000000000      1.000000000
   0.241379310    0.241379310    0.000000000      1.000000000
   0.258620690    0.258620690    0.000000000      1.000000000
   0.275862069    0.275862069    0.000000000      1.000000000
   0.293103448    0.293103448    0.000000000      1.000000000
   0.310344828    0.310344828    0.000000000      1.000000000
   0.327586207    0.327586207    0.000000000      1.000000000
   0.344827586    0.344827586    0.000000000      1.000000000
   0.362068966    0.362068966    0.000000000      1.000000000
   0.379310345    0.379310345    0.000000000      1.000000000
   0.396551724    0.396551724    0.000000000      1.000000000
   0.413793103    0.413793103    0.000000000      1.000000000
   0.431034483    0.431034483    0.000000000      1.000000000
   0.448275862    0.448275862    0.000000000      1.000000000
   0.465517241    0.465517241    0.000000000      1.000000000
   0.482758621    0.482758621    0.000000000      1.000000000
   0.500000000    0.500000000    0.000000000      1.000000000
   0.517857143    0.500000000    0.017857143      1.000000000
   0.535714286    0.500000000    0.035714286      1.000000000
   0.553571429    0.500000000    0.053571429      1.000000000
   0.571428571    0.500000000    0.071428571      1.000000000
   0.589285714    0.500000000    0.089285714      1.000000000
   0.607142857    0.500000000    0.107142857      1.000000000
   0.625000000    0.500000000    0.125000000      1.000000000
   0.642857143    0.500000000    0.142857143      1.000000000
   0.660714286    0.500000000    0.160714286      1.000000000
   0.678571429    0.500000000    0.178571429      1.000000000
   0.696428571    0.500000000    0.196428571      1.000000000
   0.714285714    0.500000000    0.214285714      1.000000000
   0.732142857    0.500000000    0.232142857      1.000000000
   0.750000000    0.500000000    0.250000000      1.000000000
   0.750000000    0.487500000    0.262500000      1.000000000
   0.750000000    0.475000000    0.275000000      1.000000000
   0.750000000    0.462500000    0.287500000      1.000000000
   0.750000000    0.450000000    0.300000000      1.000000000
   0.750000000    0.437500000    0.312500000      1.000000000
   0.750000000    0.425000000    0.325000000      1.000000000
   0.750000000    0.412500000    0.337500000      1.000000000
   0.750000000    0.400000000    0.350000000      1.000000000
   0.750000000    0.387500000    0.362500000      1.000000000
   0.750000000    0.375000000    0.375000000      1.000000000
-----

□ band dispersion plot
-----
gnuplot
plot '/home/username/espresso-5.1/PWscf_calc/Fe2VAl/f10' using 5:($6-16.3423) w p ps 1 pt 7  t "Fe2VAl PAW UPSPIN" ,'/home/username/espresso-5.1/PWscf_calc/Fe2VAl/f20' using 5:($6-16.3423) w p ps 1 pt 7  t "Fe2VAl PAW DOWNSPIN"
set ylabel "Energy / eV"
set yrange[-10:6]
unset xtics
set xzeroaxis
replot
-----
アクセス数
ページビュー数