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 USPP)

 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。
--------------------------------------------------------------------------------
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
-----
USPP: GBRV: http://www.physics.rutgers.edu/gbrv/

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



□ Command (SCF Caclulation)
-----
export OMP_NUM_THREADS=1
mpirun -np 4 '/home/vasp/espresso-5.1/bin/pw.x' < input.pw
-----
Please, change username.

□ (CPU time = 13.15 s, 0.7 GB)
input.pw
-----
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  pseudo_dir = '/home/vasp/espresso-5.1/all_pbe_uspp/' ,
                   verbosity = 'high' ,
 /
 &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_v1.2.uspp.F.UPF
    V   50.94150  v_pbe_v1.uspp.F.UPF
   Al   26.98154  al_pbe_v1.uspp.F.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 ( 1m4.79 s)
-----
 &CONTROL
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                  pseudo_dir = '/home/vasp/espresso-5.1/all_pbe_uspp/' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 10.8945922199,
                         nat = 4,
                        ntyp = 3,
                     ecutwfc = 40 ,
                     ecutrho = 160 ,
                        nbnd = 36,
                 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_v1.2.uspp.F.UPF
    V   50.94150  v_pbe_v1.uspp.F.UPF
   Al   26.98154  al_pbe_v1.uspp.F.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
-----
 &PROJWFC
                     degauss = 0.006 ,
                      DeltaE = 0.03 ,
 /
-----

□ Fermi Energy
grep Fermi input.pw.out
the Fermi energy is    16.0235 ev

□ gnuplot (DOS plot)
-----
gnuplot
plot '/home/username/espresso-5.1/PWscf_calc/Fe2VAl/pwscf.pdos_tot' using ($1-16.0235):2 w l t "Fe2VAl USPP(GBRV)"
set xrange[-10:6]
set xlabel "Energy / eV"
set ylabel "Density of State / eV"
replot
-----

 
アクセス数
ページビュー数