第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Crystalline nickel [#fb6fa957]
This tutorial explains how to perform a spin-polarized ca...
** SCF calculation [#x124bd13]
To calculate a system with spin polarization, one needs t...
- Input file (nfinp_scf)
0 0 0 0 0 0
5.00 15.00 1 1 1 : GMAX, GMAXP, NTY...
225 2 : num_space_group,...
6.70 6.700 6.700 90.00 90.00 90.00 : a,b,c,alpha,beta...
16 16 16 1 1 1 : K_mesh
0 0 : NCORD, NINV, :...
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI ...
28 0.50 58.69 6 1 0.1 : IATOMN,ALFA,AMIO...
0 0 0 0 0 : ICOND INIPOS INI...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_I...
6 1 : WAY_MIX MIX_WHAT
0 20 0.30 : ITER_START KBXMI...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTIM...
300.00 4 1 0.50D-09 : DTIO IMDALG IEXP...
-10.020 0.50D+03 0 : WIDTH FORCCR IST...
ggapbe 2 : XCTYPE KSPIN
2.00 : DESTM
102 : NBZTYP
4 4 4 : NKX NKY NKZ (DUM...
4 4 4 : NKX2 NKY2 NKZ2 (...
24 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
1 : NPDOSAO
1 : IPDOST
-15.00 5.00 0.20 501 : EPDOS(1) EPDOS(2...
2.40 0.20 : RPDOS(1) RPDOS(2)
0.20 14 : DR NR
0 0.00 : DUMMY DUMMY
** Band structure calculation [#d091abe7]
After the SCF calculation, perform a non-SCF band structu...
- nfinp_band
0 0 0 0 0 0
5.00 15.00 1 1 1 : GMAX, GMAXP, NTY...
225 2 : num_space_group,...
6.70 6.700 6.700 90.00 90.00 90.00 : a,b,c,alpha,beta...
16 16 16 1 1 1 : K_mesh
0 0 : NCORD, NINV, :...
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI ...
28 0.50 58.69 6 1 0.1 : IATOMN,ALFA,AMIO...
22 0 0 0 0 : ICOND INIPOS INI...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_I...
6 1 : WAY_MIX MIX_WHAT
0 20 0.30 : ITER_START KBXMI...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTIM...
300.00 4 1 0.50D-09 : DTIO IMDALG IEXP...
-10.020 0.50D+03 0 : WIDTH FORCCR IST...
ggapbe 2 : XCTYPE KSPIN
2.00 : DESTM
102 : NBZTYP
4 4 4 : NKX NKY NKZ (DUM...
4 4 4 : NKX2 NKY2 NKZ2 (...
24 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.00 : DUMMY DUMMY
&KPOINTS_BAND
NKSEG 4
KMESH 40 20 20 20
KPOINTS
0.000 0.000 0.000
0.000 0.500 0.500
0.250 0.500 0.750
0.500 0.500 0.500
0.000 0.000 0.000
&END
** Postprocessing [#gddd434d]
To plot the band strcture of a spin polarized system, per...
> energy2band -s
and input the number of bands, the number of bands used t...
Here is an example of the gnuplot script
set terminal postscript eps 'Helvetica' 22
set output 'band.eps'
emin=-10.0
emax=10.0
xmin=0.0
xmax=2.88194910
G=0.0
X=0.93778885
W=1.40668328
L=2.06980013
G2=2.88194910
offset=0.75
set xrange [xmin:xmax]
set yrange [emin:emax]
set key top left
unset xtics
unset xlabel
set ylabel 'E-E_F (eV)'
set xzeroaxis
set arrow from X,emin to X,emax nohead
set arrow from W,emin to W,emax nohead
set arrow from L,emin to L,emax nohead
set label '{/Symbol G}' at G,emin-offset center
set label 'X' at X,emin-offset center
set label 'W' at W,emin-offset center
set label 'L' at L,emin-offset center
set label '{/Symbol G}' at G2,emin-offset center
plot 'band_up.data' using 1:2 with lines title 'Spin-up...
Using this script one gets the following band structure o...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
The total density of states is written to "dos.data" and ...
set terminal postscript eps 'Helvetica' 22
set output 'dos.eps'
set xrange [-10:5]
set yrange [-3.5:3.5]
set xzeroaxis lt 1
set yzeroaxis
set key left top
set xlabel 'E-E_F (eV)'
set ylabel 'Density of states (states/eV)'
plot 'dos.data' using ($1):($2) title 'Spin-up' with lin...
'' using ($1):(-$3) title 'Spin-down' with ...
and the resulting figure looks like this:
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
終了行:
* Crystalline nickel [#fb6fa957]
This tutorial explains how to perform a spin-polarized ca...
** SCF calculation [#x124bd13]
To calculate a system with spin polarization, one needs t...
- Input file (nfinp_scf)
0 0 0 0 0 0
5.00 15.00 1 1 1 : GMAX, GMAXP, NTY...
225 2 : num_space_group,...
6.70 6.700 6.700 90.00 90.00 90.00 : a,b,c,alpha,beta...
16 16 16 1 1 1 : K_mesh
0 0 : NCORD, NINV, :...
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI ...
28 0.50 58.69 6 1 0.1 : IATOMN,ALFA,AMIO...
0 0 0 0 0 : ICOND INIPOS INI...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_I...
6 1 : WAY_MIX MIX_WHAT
0 20 0.30 : ITER_START KBXMI...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTIM...
300.00 4 1 0.50D-09 : DTIO IMDALG IEXP...
-10.020 0.50D+03 0 : WIDTH FORCCR IST...
ggapbe 2 : XCTYPE KSPIN
2.00 : DESTM
102 : NBZTYP
4 4 4 : NKX NKY NKZ (DUM...
4 4 4 : NKX2 NKY2 NKZ2 (...
24 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
1 : NPDOSAO
1 : IPDOST
-15.00 5.00 0.20 501 : EPDOS(1) EPDOS(2...
2.40 0.20 : RPDOS(1) RPDOS(2)
0.20 14 : DR NR
0 0.00 : DUMMY DUMMY
** Band structure calculation [#d091abe7]
After the SCF calculation, perform a non-SCF band structu...
- nfinp_band
0 0 0 0 0 0
5.00 15.00 1 1 1 : GMAX, GMAXP, NTY...
225 2 : num_space_group,...
6.70 6.700 6.700 90.00 90.00 90.00 : a,b,c,alpha,beta...
16 16 16 1 1 1 : K_mesh
0 0 : NCORD, NINV, :...
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI ...
28 0.50 58.69 6 1 0.1 : IATOMN,ALFA,AMIO...
22 0 0 0 0 : ICOND INIPOS INI...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_I...
6 1 : WAY_MIX MIX_WHAT
0 20 0.30 : ITER_START KBXMI...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTIM...
300.00 4 1 0.50D-09 : DTIO IMDALG IEXP...
-10.020 0.50D+03 0 : WIDTH FORCCR IST...
ggapbe 2 : XCTYPE KSPIN
2.00 : DESTM
102 : NBZTYP
4 4 4 : NKX NKY NKZ (DUM...
4 4 4 : NKX2 NKY2 NKZ2 (...
24 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.00 : DUMMY DUMMY
&KPOINTS_BAND
NKSEG 4
KMESH 40 20 20 20
KPOINTS
0.000 0.000 0.000
0.000 0.500 0.500
0.250 0.500 0.750
0.500 0.500 0.500
0.000 0.000 0.000
&END
** Postprocessing [#gddd434d]
To plot the band strcture of a spin polarized system, per...
> energy2band -s
and input the number of bands, the number of bands used t...
Here is an example of the gnuplot script
set terminal postscript eps 'Helvetica' 22
set output 'band.eps'
emin=-10.0
emax=10.0
xmin=0.0
xmax=2.88194910
G=0.0
X=0.93778885
W=1.40668328
L=2.06980013
G2=2.88194910
offset=0.75
set xrange [xmin:xmax]
set yrange [emin:emax]
set key top left
unset xtics
unset xlabel
set ylabel 'E-E_F (eV)'
set xzeroaxis
set arrow from X,emin to X,emax nohead
set arrow from W,emin to W,emax nohead
set arrow from L,emin to L,emax nohead
set label '{/Symbol G}' at G,emin-offset center
set label 'X' at X,emin-offset center
set label 'W' at W,emin-offset center
set label 'L' at L,emin-offset center
set label '{/Symbol G}' at G2,emin-offset center
plot 'band_up.data' using 1:2 with lines title 'Spin-up...
Using this script one gets the following band structure o...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
The total density of states is written to "dos.data" and ...
set terminal postscript eps 'Helvetica' 22
set output 'dos.eps'
set xrange [-10:5]
set yrange [-3.5:3.5]
set xzeroaxis lt 1
set yzeroaxis
set key left top
set xlabel 'E-E_F (eV)'
set ylabel 'Density of states (states/eV)'
plot 'dos.data' using ($1):($2) title 'Spin-up' with lin...
'' using ($1):(-$3) title 'Spin-down' with ...
and the resulting figure looks like this:
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
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