第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Crystalline aluminum [#g76940f0]
This tutorial explains how to perform the convergence stu...
** Convergence study [#i99154b0]
Metallic systems have the Fermi surface, and to handle it...
Furthermore, the number of k-points to sample the Brillou...
*** Convergence with respect to the number of k-points [#...
Here we present the convergence of the total energy with ...
Use negative WIDTH (e.g. -0.02) to activate the Methefess...
- Input file for the smearing method
0 0 0 0 0 0 : I_CTRL(1:6) (DU...
4.00 8.00 1 1 1 : GMAX GMAXP NTYP...
221 2 : NUM_SPACE_GROUP...
7.5967 7.5967 7.5967 90.0 90.0 90.0 : A B C ALPHA BET...
06 06 06 1 1 1 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI...
13 0.50 26.98 6 1 0.2 : IATOMN ALFA AMI...
0 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-0.0020 0.50D+03 0 : WIDTH FORCCR IST...
ggapbe 1 : XCTYPE KSPIN
2.00 : DESTM
101 : NBZTYPE
4 4 4 : NKX NKY NKZ (DU...
4 4 4 : NKX2 NKY2 NKZ2 ...
6 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.000 : SM_N DOPPING (D...
- Input file for the tetrahedron method
0 0 0 0 0 0 : I_CTRL(1:6) (DU...
4.00 8.00 1 1 1 : GMAX GMAXP NTYP...
221 2 : NUM_SPACE_GROUP...
7.5967 7.5967 7.5967 90.0 90.0 90.0 : A B C ALPHA BET...
06 06 06 1 1 1 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI...
13 0.50 26.98 6 1 0.2 : IATOMN ALFA AMI...
0 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-10.02 0 0.50D+03 0 : WIDTH FORCCR IS...
ggapbe 1 : XCTYPE KSPIN
2.00 : DESTM
101 : NBZTYPE
4 4 4 : NKX NKY NKZ (DU...
4 4 4 : NKX2 NKY2 NKZ2 ...
6 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.000 : SM_N DOPPING (D...
See the difference in WIDTH.~
By calculating the total energy as a funciton of the numb...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
*** Convergence with respect to the smearing width [#ve37...
Total (free) energy of the metallic system is sensitive t...
Smearing function can be chosen by adding the section &OT...
&OTHERS
FERMI_DIRAC
&END
For the Gaussian smearing
&OTHERS
GAUSSIAN
&END
The cold smearing of Marzari and Vanderbilt is also avail...
&OTHERS
COLD
&END
By calculating the total energy as a function of smearing...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
We can see that the total energy depends significantly on...
* Band structure calculation [#r0335fa6]
Let us dicuss how to perform the band structure analysis.
First of all, we need to get electron density and perform...
- Input file (nfinp_scf)
0 0 0 0 0 0 : I_CTRL(1:6) (DU...
4.00 8.00 1 1 1 : GMAX GMAXP NTYP...
221 2 : NUM_SPACE_GROUP...
7.5967 7.5967 7.5967 90.0 90.0 90.0 : A B C ALPHA BET...
06 06 06 1 1 1 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI...
13 0.50 26.98 6 1 0.2 : IATOMN ALFA AMI...
0 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-0.0020 0.50D+03 0 : WIDTH FORCCR IS...
ggapbe 1 : XCTYPE KSPIN
2.00 : DESTM
101 : NBZTYPE
4 4 4 : NKX NKY NKZ (DU...
4 4 4 : NKX2 NKY2 NKZ2 ...
6 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.000 : SM_N DOPPING (D...
Then we perform a non-self-consisnten-filed (non-SCF) cal...
- Input file (nfinp_band)
0 0 0 0 0 0 : I_CTRL(1:6) (DU...
4.00 8.00 1 1 1 : GMAX GMAXP NTYP...
221 2 : NUM_SPACE_GROUP...
7.5967 7.5967 7.5967 90.0 90.0 90.0 : A B C ALPHA BET...
06 06 06 1 1 1 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI...
13 0.50 26.98 6 1 0.2 : IATOMN ALFA AMI...
22 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-0.0020 0.50D+03 0 : WIDTH FORCCR IS...
ggapbe 1 : XCTYPE KSPIN
2.00 : DESTM
101 : NBZTYPE
4 4 4 : NKX NKY NKZ (DU...
4 4 4 : NKX2 NKY2 NKZ2 ...
6 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.000 : SM_N DOPPING (D...
&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
To perform the band structure, ICOND must be set to 22 as
22 0 0 0 0 : ICOND INIPOS IN...
In addition, the (high-symmetry) k-points, which define t...
&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
Here
NKSEG
is the number of k-point segments. The k-point mesh for e...
KMESH
and k-points in the reduced coordinate are given below
KPOINTS
The number of k-points should be NKSEG+1.~
When the non-SCF band structure is finished, the eigenval...
To plot the band structure, the "energy2band" program is ...
Just execute
> energy2band
and provide the number of bands in the calculation, the n...
The "band.data" can be used to plot the band structure by...
set terminal postscript eps 'Helvetica' 22
set output 'band.eps'
emin=-12.5
emax=12.5
xmin=0.0
xmax=2.54176932
G=0.0
X=0.82709404
W=1.24064106
L=1.82548487
G2=2.54176932
offset=0.75
set xrange [xmin:xmax]
set yrange [emin:emax]
unset key
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.data' using 1:2 with lines lw 3
and by using this script one may get the following:
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
* Excersie [#q195f2c9]
- Perform convergence study of lattice parameter to see t...
終了行:
* Crystalline aluminum [#g76940f0]
This tutorial explains how to perform the convergence stu...
** Convergence study [#i99154b0]
Metallic systems have the Fermi surface, and to handle it...
Furthermore, the number of k-points to sample the Brillou...
*** Convergence with respect to the number of k-points [#...
Here we present the convergence of the total energy with ...
Use negative WIDTH (e.g. -0.02) to activate the Methefess...
- Input file for the smearing method
0 0 0 0 0 0 : I_CTRL(1:6) (DU...
4.00 8.00 1 1 1 : GMAX GMAXP NTYP...
221 2 : NUM_SPACE_GROUP...
7.5967 7.5967 7.5967 90.0 90.0 90.0 : A B C ALPHA BET...
06 06 06 1 1 1 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI...
13 0.50 26.98 6 1 0.2 : IATOMN ALFA AMI...
0 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-0.0020 0.50D+03 0 : WIDTH FORCCR IST...
ggapbe 1 : XCTYPE KSPIN
2.00 : DESTM
101 : NBZTYPE
4 4 4 : NKX NKY NKZ (DU...
4 4 4 : NKX2 NKY2 NKZ2 ...
6 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.000 : SM_N DOPPING (D...
- Input file for the tetrahedron method
0 0 0 0 0 0 : I_CTRL(1:6) (DU...
4.00 8.00 1 1 1 : GMAX GMAXP NTYP...
221 2 : NUM_SPACE_GROUP...
7.5967 7.5967 7.5967 90.0 90.0 90.0 : A B C ALPHA BET...
06 06 06 1 1 1 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI...
13 0.50 26.98 6 1 0.2 : IATOMN ALFA AMI...
0 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-10.02 0 0.50D+03 0 : WIDTH FORCCR IS...
ggapbe 1 : XCTYPE KSPIN
2.00 : DESTM
101 : NBZTYPE
4 4 4 : NKX NKY NKZ (DU...
4 4 4 : NKX2 NKY2 NKZ2 ...
6 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.000 : SM_N DOPPING (D...
See the difference in WIDTH.~
By calculating the total energy as a funciton of the numb...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
*** Convergence with respect to the smearing width [#ve37...
Total (free) energy of the metallic system is sensitive t...
Smearing function can be chosen by adding the section &OT...
&OTHERS
FERMI_DIRAC
&END
For the Gaussian smearing
&OTHERS
GAUSSIAN
&END
The cold smearing of Marzari and Vanderbilt is also avail...
&OTHERS
COLD
&END
By calculating the total energy as a function of smearing...
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
We can see that the total energy depends significantly on...
* Band structure calculation [#r0335fa6]
Let us dicuss how to perform the band structure analysis.
First of all, we need to get electron density and perform...
- Input file (nfinp_scf)
0 0 0 0 0 0 : I_CTRL(1:6) (DU...
4.00 8.00 1 1 1 : GMAX GMAXP NTYP...
221 2 : NUM_SPACE_GROUP...
7.5967 7.5967 7.5967 90.0 90.0 90.0 : A B C ALPHA BET...
06 06 06 1 1 1 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI...
13 0.50 26.98 6 1 0.2 : IATOMN ALFA AMI...
0 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-0.0020 0.50D+03 0 : WIDTH FORCCR IS...
ggapbe 1 : XCTYPE KSPIN
2.00 : DESTM
101 : NBZTYPE
4 4 4 : NKX NKY NKZ (DU...
4 4 4 : NKX2 NKY2 NKZ2 ...
6 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.000 : SM_N DOPPING (D...
Then we perform a non-self-consisnten-filed (non-SCF) cal...
- Input file (nfinp_band)
0 0 0 0 0 0 : I_CTRL(1:6) (DU...
4.00 8.00 1 1 1 : GMAX GMAXP NTYP...
221 2 : NUM_SPACE_GROUP...
7.5967 7.5967 7.5967 90.0 90.0 90.0 : A B C ALPHA BET...
06 06 06 1 1 1 : N1 N2 N3 M1 M2 M3
0 0 : NCORD, NINV
0.00 0.00 0.00 1 0 1 : CPS(1,1:3) IWEI...
13 0.50 26.98 6 1 0.2 : IATOMN ALFA AMI...
22 0 0 0 0 : ICOND INIPOS IN...
0 1 : IPRE IPRI
30 30 0 84200.00 0 : NMD1 NMD2 LAST_...
6 1 : WAY_MIX MIX_WHAT
0 20 0.60 : ITER_START KBXM...
0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTI...
300.00 4 1 0.50D-09 : DTIO IMDALG IEX...
-0.0020 0.50D+03 0 : WIDTH FORCCR IS...
ggapbe 1 : XCTYPE KSPIN
2.00 : DESTM
101 : NBZTYPE
4 4 4 : NKX NKY NKZ (DU...
4 4 4 : NKX2 NKY2 NKZ2 ...
6 : KEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.000 : SM_N DOPPING (D...
&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
To perform the band structure, ICOND must be set to 22 as
22 0 0 0 0 : ICOND INIPOS IN...
In addition, the (high-symmetry) k-points, which define t...
&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
Here
NKSEG
is the number of k-point segments. The k-point mesh for e...
KMESH
and k-points in the reduced coordinate are given below
KPOINTS
The number of k-points should be NKSEG+1.~
When the non-SCF band structure is finished, the eigenval...
To plot the band structure, the "energy2band" program is ...
Just execute
> energy2band
and provide the number of bands in the calculation, the n...
The "band.data" can be used to plot the band structure by...
set terminal postscript eps 'Helvetica' 22
set output 'band.eps'
emin=-12.5
emax=12.5
xmin=0.0
xmax=2.54176932
G=0.0
X=0.82709404
W=1.24064106
L=1.82548487
G2=2.54176932
offset=0.75
set xrange [xmin:xmax]
set yrange [emin:emax]
unset key
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.data' using 1:2 with lines lw 3
and by using this script one may get the following:
#ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/grap...
* Excersie [#q195f2c9]
- Perform convergence study of lattice parameter to see t...
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