第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* 計算例: benzene [#x53e9b49]
** 入力ファイル [#ic668676]
STATE 5.5.4で動作確認済み。
*** nfinp_1 [#q96c729a]
スクラッチ(icond=0)から以下のパラメータでSCF計算を10回...
0 0 0 0 0 0 : dummy
6.00 20.00 2 12 12 : gmax gmaxp ktyp katm katm2
1 0 : num_space_group type
30.00 30.00 30.00 90.0 90.0 90.0 : a b c alpha beta ga...
1 1 1 1 1 1 : knx kny knz kp-shift
1 0 : ncord ninv; pos iwei imdtyp ityp
2.637228811524 -0.000002425186 0.000000348057 1 1 1
-2.637222169313 -0.000001003548 0.000000277255 1 1 1
1.318591613133 2.283687623770 0.000000263836 1 1 1
1.318591235450 -2.283688901987 0.000000457435 1 1 1
-1.318586117781 2.283685100113 0.000000135817 1 1 1
-1.318586286255 -2.283690015781 0.000000464746 1 1 1
4.696962569946 -0.000000757460 0.000000056806 1 1 2
-4.696952834413 -0.000001354580 0.000000034892 1 1 2
2.348376543391 4.067711631763 0.000000043809 1 1 2
2.348376103171 -4.067713721835 0.000000108911 1 1 2
-2.348369000003 4.067709739932 -0.000000006005 1 1 2
-2.348369706154 -4.067712530417 0.000000105510 1 1 2
6 0.1500 1.00794 3 1 0.d0 : ityp alfa amion iloc ivan ...
1 0.1500 1.00794 3 1 0.d0 : ityp alfa amion iloc ivan ...
0 0 0 0 0 : icond inipos inivel ininos iniacc
0 1 : ipre ipri
10 1000 0 57200.00 0 : nmd1 nmd2 iter_last cpumax ifstop
1 1 : waymix mix_what
0 1 0.01 : iter_start kbxmix mix_alpha
0.60 0.50 0.60 0.70 1.00 : dtim1 dtim2 dtim3 dtim4 dtim
500.00 4 1 0.10D-08 : dtio imdalg iexpl edelta
0.0010 1.00D+03 0 : width forccr istress
ggapbe 1 : xctype kspin
1.00 : destm
101 : nbztyp
0 0 0 : nkx nky nkz
0 0 0 : nkx2 nky2 nkz2
20 : keg
1 : nextst
0 : n_temp
2 : imsd
0 : evaluate_eko_diff
0 : npdosao; ipdost(1:npdosao)
0 0.0 : sm_n dopping
*** nfinp_2 [#f952d9b7]
継続(icond=1)でSCFのパラメータを調節し、さらにSCF計算を...
$ diff nfinp_1 nfinp_2
21c21
< 0 0 0 0 0 : icond inipos inivel ininos iniacc
---
> 1 0 0 0 0 : icond inipos inivel ininos iniacc
25c25
< 0 1 0.01 : iter_start kbxmix mix_alpha
---
> 0 1 0.10 : iter_start kbxmix mix_alpha
35c35
< 1 : nextst
---
> 0 : nextst
37c37
< 2 : imsd
---
> 1 : imsd
*** nfinp_3 [#l4547bd5]
さらにパラメータを調節して200回のSCF計算のうちに波動関数...
$ diff nfinp_2 nfinp_3
23,25c23,25
< 10 1000 0 57200.00 0 : nmd1 nmd2 iter_last cpumax if...
< 1 1 : waymix mix_what
< 0 1 0.10 : iter_start kbxmix mix_alpha
---
> 200 1000 0 57200.00 0 : nmd1 nmd2 iter_last cpumax i...
> 6 1 : waymix mix_what
> 0 30 0.50 : iter_start kbxmix mix_alpha
28c28
< 0.0010 1.00D+03 0 : width forccr istress
---
> 0.0010 1.00D-03 0 : width forccr istress
終了行:
* 計算例: benzene [#x53e9b49]
** 入力ファイル [#ic668676]
STATE 5.5.4で動作確認済み。
*** nfinp_1 [#q96c729a]
スクラッチ(icond=0)から以下のパラメータでSCF計算を10回...
0 0 0 0 0 0 : dummy
6.00 20.00 2 12 12 : gmax gmaxp ktyp katm katm2
1 0 : num_space_group type
30.00 30.00 30.00 90.0 90.0 90.0 : a b c alpha beta ga...
1 1 1 1 1 1 : knx kny knz kp-shift
1 0 : ncord ninv; pos iwei imdtyp ityp
2.637228811524 -0.000002425186 0.000000348057 1 1 1
-2.637222169313 -0.000001003548 0.000000277255 1 1 1
1.318591613133 2.283687623770 0.000000263836 1 1 1
1.318591235450 -2.283688901987 0.000000457435 1 1 1
-1.318586117781 2.283685100113 0.000000135817 1 1 1
-1.318586286255 -2.283690015781 0.000000464746 1 1 1
4.696962569946 -0.000000757460 0.000000056806 1 1 2
-4.696952834413 -0.000001354580 0.000000034892 1 1 2
2.348376543391 4.067711631763 0.000000043809 1 1 2
2.348376103171 -4.067713721835 0.000000108911 1 1 2
-2.348369000003 4.067709739932 -0.000000006005 1 1 2
-2.348369706154 -4.067712530417 0.000000105510 1 1 2
6 0.1500 1.00794 3 1 0.d0 : ityp alfa amion iloc ivan ...
1 0.1500 1.00794 3 1 0.d0 : ityp alfa amion iloc ivan ...
0 0 0 0 0 : icond inipos inivel ininos iniacc
0 1 : ipre ipri
10 1000 0 57200.00 0 : nmd1 nmd2 iter_last cpumax ifstop
1 1 : waymix mix_what
0 1 0.01 : iter_start kbxmix mix_alpha
0.60 0.50 0.60 0.70 1.00 : dtim1 dtim2 dtim3 dtim4 dtim
500.00 4 1 0.10D-08 : dtio imdalg iexpl edelta
0.0010 1.00D+03 0 : width forccr istress
ggapbe 1 : xctype kspin
1.00 : destm
101 : nbztyp
0 0 0 : nkx nky nkz
0 0 0 : nkx2 nky2 nkz2
20 : keg
1 : nextst
0 : n_temp
2 : imsd
0 : evaluate_eko_diff
0 : npdosao; ipdost(1:npdosao)
0 0.0 : sm_n dopping
*** nfinp_2 [#f952d9b7]
継続(icond=1)でSCFのパラメータを調節し、さらにSCF計算を...
$ diff nfinp_1 nfinp_2
21c21
< 0 0 0 0 0 : icond inipos inivel ininos iniacc
---
> 1 0 0 0 0 : icond inipos inivel ininos iniacc
25c25
< 0 1 0.01 : iter_start kbxmix mix_alpha
---
> 0 1 0.10 : iter_start kbxmix mix_alpha
35c35
< 1 : nextst
---
> 0 : nextst
37c37
< 2 : imsd
---
> 1 : imsd
*** nfinp_3 [#l4547bd5]
さらにパラメータを調節して200回のSCF計算のうちに波動関数...
$ diff nfinp_2 nfinp_3
23,25c23,25
< 10 1000 0 57200.00 0 : nmd1 nmd2 iter_last cpumax if...
< 1 1 : waymix mix_what
< 0 1 0.10 : iter_start kbxmix mix_alpha
---
> 200 1000 0 57200.00 0 : nmd1 nmd2 iter_last cpumax i...
> 6 1 : waymix mix_what
> 0 30 0.50 : iter_start kbxmix mix_alpha
28c28
< 0.0010 1.00D+03 0 : width forccr istress
---
> 0.0010 1.00D-03 0 : width forccr istress
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