第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Benzene molecule [#ncdd4e2d]
This tutorial explains how to optimize the geometry by us...
In this tutorial, a benzene molecule is placed in a cubic...
- Input file (nfinp_1)
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...
18.89726878 18.89726878 18.89726878 90.0 90.0 90.0 : A ...
1 1 1 1 1 1 : K_MESH
1 0 : NCORD NINV
0.0000000000 2.6366036317 0.00000...
-2.2833569864 1.3182923672 0.00000...
-2.2833569864 -1.3182923672 0.00000...
0.0000000000 -2.6366036317 0.00000...
2.2833569864 -1.3182923672 0.00000...
2.2833569864 1.3182923672 0.00000...
0.0000000000 4.6909824123 0.00000...
-4.0624970473 2.3454912062 0.00000...
-4.0624970473 -2.3454912062 0.00000...
0.0000000000 -4.6909824123 0.00000...
4.0624970473 -2.3454912062 0.00000...
4.0624970473 2.3454912062 0.00000...
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 0.10D-03 0 : WIDTH FORCCR ISTR...
ggapbe 1 : XCTYPE KSPIN
1.00 : DESTM
101 : 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
In this example, the GDIIS method is used (IMDALG=4) with...
Monitoring the maximum force by using grep as (supposing ...
> grep -A1 f_max nfout_1
we obtain
NIT TotalEnergy f_max f_rms edel ...
1 -40.14215406 0.002809 0.001947 0.10D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
2 -40.14215395 0.005734 0.004041 0.22D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
3 -40.14224266 0.001880 0.001393 0.47D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
4 -40.14225368 0.000871 0.000552 0.11D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
5 -40.14225523 0.000046 0.000030 0.51D-09 0....
and we can see that the geometry optimization converges w...
Then, let us use the quenched molecular dynamics (QMD) fo...
In this case we use IMDALG=2 and the time step (DTIO) of ...
200.00 2 1 0.10D-08 : DTIO IMDALG IEXPL...
and the resulting maximum forces are
NIT TotalEnergy f_max f_rms edel ...
1 -40.14215406 0.002809 0.001947 0.10D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
2 -40.14218382 0.001971 0.001448 0.22D-08 0....
--
...
--
NIT TotalEnergy f_max f_rms edel ...
14 -40.14225511 0.000195 0.000135 0.15D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
15 -40.14225523 0.000071 0.000033 0.21D-09 0....
The convergence is achieved with 15 steps and we can see ...
終了行:
* Benzene molecule [#ncdd4e2d]
This tutorial explains how to optimize the geometry by us...
In this tutorial, a benzene molecule is placed in a cubic...
- Input file (nfinp_1)
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...
18.89726878 18.89726878 18.89726878 90.0 90.0 90.0 : A ...
1 1 1 1 1 1 : K_MESH
1 0 : NCORD NINV
0.0000000000 2.6366036317 0.00000...
-2.2833569864 1.3182923672 0.00000...
-2.2833569864 -1.3182923672 0.00000...
0.0000000000 -2.6366036317 0.00000...
2.2833569864 -1.3182923672 0.00000...
2.2833569864 1.3182923672 0.00000...
0.0000000000 4.6909824123 0.00000...
-4.0624970473 2.3454912062 0.00000...
-4.0624970473 -2.3454912062 0.00000...
0.0000000000 -4.6909824123 0.00000...
4.0624970473 -2.3454912062 0.00000...
4.0624970473 2.3454912062 0.00000...
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 0.10D-03 0 : WIDTH FORCCR ISTR...
ggapbe 1 : XCTYPE KSPIN
1.00 : DESTM
101 : 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
In this example, the GDIIS method is used (IMDALG=4) with...
Monitoring the maximum force by using grep as (supposing ...
> grep -A1 f_max nfout_1
we obtain
NIT TotalEnergy f_max f_rms edel ...
1 -40.14215406 0.002809 0.001947 0.10D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
2 -40.14215395 0.005734 0.004041 0.22D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
3 -40.14224266 0.001880 0.001393 0.47D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
4 -40.14225368 0.000871 0.000552 0.11D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
5 -40.14225523 0.000046 0.000030 0.51D-09 0....
and we can see that the geometry optimization converges w...
Then, let us use the quenched molecular dynamics (QMD) fo...
In this case we use IMDALG=2 and the time step (DTIO) of ...
200.00 2 1 0.10D-08 : DTIO IMDALG IEXPL...
and the resulting maximum forces are
NIT TotalEnergy f_max f_rms edel ...
1 -40.14215406 0.002809 0.001947 0.10D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
2 -40.14218382 0.001971 0.001448 0.22D-08 0....
--
...
--
NIT TotalEnergy f_max f_rms edel ...
14 -40.14225511 0.000195 0.000135 0.15D-08 0....
--
NIT TotalEnergy f_max f_rms edel ...
15 -40.14225523 0.000071 0.000033 0.21D-09 0....
The convergence is achieved with 15 steps and we can see ...
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