第一原理分子動力学プログラム STATE Senri Wiki
開始行:
*Benzene [#v9d2ccd9]
In this example, how to visualize the wave functions is d...
** SCF calculation [#k9247918]
A benzene molecule is placed in a cubic box with the cell...
- Input file (nfinp_scf)
0 0 0 0 0 0 : i_ctrl(1:6) (dummy)
6.00 20.00 2 12 12 : GMAX GMAXP NTYP N...
25 0 : num_space_group t...
28.3459032 28.3459032 28.3459032 90.000 90.000 90.00...
1 1 1 1 1 1 : K_mesh
1 0 : NCORD NINV
-0.000000000000 2.647599670938 0.00000263...
-2.292860266586 1.323707013877 0.00000274...
-2.292860266586 -1.323707013877 0.00000274...
0.000000000000 -2.647599670938 0.00000263...
2.292860266586 -1.323707013877 0.00000274...
2.292860266586 1.323707013877 0.00000274...
0.000000000000 4.717073171214 -0.00000605...
-4.085276621440 2.358661303430 0.00000138...
-4.085276621440 -2.358661303430 0.00000138...
0.000000000000 -4.717073171214 -0.00000605...
4.085276621440 -2.358661303430 0.00000138...
4.085276621440 2.358661303430 0.00000138...
6.00 0.15 28.29 3 1 0.00 : type iatomn alfa ...
1.00 0.15 28.29 3 1 0.00 : type iatomn alfa ...
0 0 0 0 0 : icond inipos iniv...
0 1 : ipre ipri
300 300 0 28000.00 0 : nmd1 nmd2 last_it...
6 1 : way_mix mimx_what
0 8 0.80 : iter_start KBXMIX...
0.60 0.50 0.60 0.70 1.00 : dtim1 dtim2 dtim3...
500.00 4 1 0.10D-08 : dtio imdalg iexpl...
0.0010 0.50D-03 0 : width forccr istr...
ggapbe 1 : xctype kspin
1.00 : destm
102 : nbztyp
4 4 4 : (dummy)
4 4 4 : (dummy)
18 : keg
1 : nextst
0 : (dummy)
2 : imsd
0 : evaluate_eko_diff
0 : npdosao
0 0.00 : sm_n dopping
* Wave function plot [#f0a67f55]
Once converged charge density and wave functions are obta...
- Input file (nfinp_wfnfft)
0 0 0 0 0 0 : i_ctrl(1:6) (dummy)
6.00 20.00 2 12 12 : GMAX GMAXP NTYP N...
25 0 : num_space_group t...
28.3459032 28.3459032 28.3459032 90.000 90.000 90.00...
1 1 1 1 1 1 : K_mesh
1 0 : NCORD NINV
-0.000000000000 2.647599670938 0.00000263...
-2.292860266586 1.323707013877 0.00000274...
-2.292860266586 -1.323707013877 0.00000274...
0.000000000000 -2.647599670938 0.00000263...
2.292860266586 -1.323707013877 0.00000274...
2.292860266586 1.323707013877 0.00000274...
0.000000000000 4.717073171214 -0.00000605...
-4.085276621440 2.358661303430 0.00000138...
-4.085276621440 -2.358661303430 0.00000138...
0.000000000000 -4.717073171214 -0.00000605...
4.085276621440 -2.358661303430 0.00000138...
4.085276621440 2.358661303430 0.00000138...
6.00 0.15 28.29 3 1 0.00 : type iatomn alfa ...
1.00 0.15 28.29 3 1 0.00 : type iatomn alfa ...
15 0 0 0 0 : icond inipos iniv...
0 1 : ipre ipri
300 300 0 28000.00 0 : nmd1 nmd2 last_it...
6 1 : way_mix mimx_what
0 8 0.80 : iter_start KBXMIX...
0.60 0.50 0.60 0.70 1.00 : dtim1 dtim2 dtim3...
500.00 4 1 0.10D-08 : dtio imdalg iexpl...
0.0010 0.50D-03 0 : width forccr istr...
ggapbe 1 : xctype kspin
1.00 : destm
102 : nbztyp
4 4 4 : (dummy)
4 4 4 : (dummy)
18 : keg
1 : nextst
0 : (dummy)
2 : imsd
0 : evaluate_eko_diff
0 : npdosao
0 0.00 : sm_n dopping
&PLOT
IK 1
IBAND_S 9
IBAND_E 18
&END
Here to tell the wave functions to be plotted, we need to...
nfwfn_kpt0001_band0009.cube
nfwfn_kpt0001_band0010.cube
nfwfn_kpt0001_band0011.cube
nfwfn_kpt0001_band0012.cube
nfwfn_kpt0001_band0013.cube
nfwfn_kpt0001_band0014.cube
nfwfn_kpt0001_band0015.cube
nfwfn_kpt0001_band0016.cube
nfwfn_kpt0001_band0017.cube
nfwfn_kpt0001_band0018.cube
Note that the cube files generated by STATE are visualize...
$ mocube2moxsf -vesta nfwfn_kpt0001_band0015.cube band0015
and we get
band0015_re.xsf
band0015_im.xsf
the former being the real part of the wave function, the ...
$ mocube2dexsf -vesta nfwfn_kpt0001_band0015.cube band0015
and get band0015.xsf. How to use mocube2moxsf and mocube2...
$ mocube2moxsf -h
終了行:
*Benzene [#v9d2ccd9]
In this example, how to visualize the wave functions is d...
** SCF calculation [#k9247918]
A benzene molecule is placed in a cubic box with the cell...
- Input file (nfinp_scf)
0 0 0 0 0 0 : i_ctrl(1:6) (dummy)
6.00 20.00 2 12 12 : GMAX GMAXP NTYP N...
25 0 : num_space_group t...
28.3459032 28.3459032 28.3459032 90.000 90.000 90.00...
1 1 1 1 1 1 : K_mesh
1 0 : NCORD NINV
-0.000000000000 2.647599670938 0.00000263...
-2.292860266586 1.323707013877 0.00000274...
-2.292860266586 -1.323707013877 0.00000274...
0.000000000000 -2.647599670938 0.00000263...
2.292860266586 -1.323707013877 0.00000274...
2.292860266586 1.323707013877 0.00000274...
0.000000000000 4.717073171214 -0.00000605...
-4.085276621440 2.358661303430 0.00000138...
-4.085276621440 -2.358661303430 0.00000138...
0.000000000000 -4.717073171214 -0.00000605...
4.085276621440 -2.358661303430 0.00000138...
4.085276621440 2.358661303430 0.00000138...
6.00 0.15 28.29 3 1 0.00 : type iatomn alfa ...
1.00 0.15 28.29 3 1 0.00 : type iatomn alfa ...
0 0 0 0 0 : icond inipos iniv...
0 1 : ipre ipri
300 300 0 28000.00 0 : nmd1 nmd2 last_it...
6 1 : way_mix mimx_what
0 8 0.80 : iter_start KBXMIX...
0.60 0.50 0.60 0.70 1.00 : dtim1 dtim2 dtim3...
500.00 4 1 0.10D-08 : dtio imdalg iexpl...
0.0010 0.50D-03 0 : width forccr istr...
ggapbe 1 : xctype kspin
1.00 : destm
102 : nbztyp
4 4 4 : (dummy)
4 4 4 : (dummy)
18 : keg
1 : nextst
0 : (dummy)
2 : imsd
0 : evaluate_eko_diff
0 : npdosao
0 0.00 : sm_n dopping
* Wave function plot [#f0a67f55]
Once converged charge density and wave functions are obta...
- Input file (nfinp_wfnfft)
0 0 0 0 0 0 : i_ctrl(1:6) (dummy)
6.00 20.00 2 12 12 : GMAX GMAXP NTYP N...
25 0 : num_space_group t...
28.3459032 28.3459032 28.3459032 90.000 90.000 90.00...
1 1 1 1 1 1 : K_mesh
1 0 : NCORD NINV
-0.000000000000 2.647599670938 0.00000263...
-2.292860266586 1.323707013877 0.00000274...
-2.292860266586 -1.323707013877 0.00000274...
0.000000000000 -2.647599670938 0.00000263...
2.292860266586 -1.323707013877 0.00000274...
2.292860266586 1.323707013877 0.00000274...
0.000000000000 4.717073171214 -0.00000605...
-4.085276621440 2.358661303430 0.00000138...
-4.085276621440 -2.358661303430 0.00000138...
0.000000000000 -4.717073171214 -0.00000605...
4.085276621440 -2.358661303430 0.00000138...
4.085276621440 2.358661303430 0.00000138...
6.00 0.15 28.29 3 1 0.00 : type iatomn alfa ...
1.00 0.15 28.29 3 1 0.00 : type iatomn alfa ...
15 0 0 0 0 : icond inipos iniv...
0 1 : ipre ipri
300 300 0 28000.00 0 : nmd1 nmd2 last_it...
6 1 : way_mix mimx_what
0 8 0.80 : iter_start KBXMIX...
0.60 0.50 0.60 0.70 1.00 : dtim1 dtim2 dtim3...
500.00 4 1 0.10D-08 : dtio imdalg iexpl...
0.0010 0.50D-03 0 : width forccr istr...
ggapbe 1 : xctype kspin
1.00 : destm
102 : nbztyp
4 4 4 : (dummy)
4 4 4 : (dummy)
18 : keg
1 : nextst
0 : (dummy)
2 : imsd
0 : evaluate_eko_diff
0 : npdosao
0 0.00 : sm_n dopping
&PLOT
IK 1
IBAND_S 9
IBAND_E 18
&END
Here to tell the wave functions to be plotted, we need to...
nfwfn_kpt0001_band0009.cube
nfwfn_kpt0001_band0010.cube
nfwfn_kpt0001_band0011.cube
nfwfn_kpt0001_band0012.cube
nfwfn_kpt0001_band0013.cube
nfwfn_kpt0001_band0014.cube
nfwfn_kpt0001_band0015.cube
nfwfn_kpt0001_band0016.cube
nfwfn_kpt0001_band0017.cube
nfwfn_kpt0001_band0018.cube
Note that the cube files generated by STATE are visualize...
$ mocube2moxsf -vesta nfwfn_kpt0001_band0015.cube band0015
and we get
band0015_re.xsf
band0015_im.xsf
the former being the real part of the wave function, the ...
$ mocube2dexsf -vesta nfwfn_kpt0001_band0015.cube band0015
and get band0015.xsf. How to use mocube2moxsf and mocube2...
$ mocube2moxsf -h
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