[Wien] min force
WANG Yuan Xu
wang.yuanxu at nims.go.jp
Wed Aug 18 04:55:57 CEST 2004
Dear Dr. L. D. Marks，
My case.outputM:
--------------------------------------------------
S T R U C T U R A L I N F O R M A T I O N
--------------------------------------------------
SUBSTANCE = Title
LATTICE = P
LATTICE CONSTANTS ARE = 7.7633760 7.7633760 54.3436320
NUMBER OF ATOMS IN UNITCELL = 10
Found 13 prior iterations
Minimization Method: PORT
force converg.:natom,i 1 3 0.2593D+01 0.1000 Active
force converg.:natom,i 2 3 0.2411D+01 0.1000 Active
force converg.:natom,i 4 3 0.2221D+01 0.1000 Active
force converg.:natom,i 5 3 -0.2400D+00 0.1000 Active
force converg.:natom,i 6 3 0.2690D+00 0.1000 Active
force converg.:natom,i 7 3 -0.3970D+00 0.1000 Active
force converg.:natom,i 8 3 -0.1975D+01 0.1000 Active
force converg.:natom,i 9 3 -0.7200D-01 0.1000 Converged
mean tolf value: 0.100000000000000005E-003
number of parameters 30
energy -79.2282439999980852
:MIN Minimizing for 30 parameters
:DRMNG Calling drmng 1
NONDEFAULT VALUES....
XCTOL..... V(33) = 0.2000000D-03
in func,nparam 30
:ENE Retrived energy -79.2270299999999992
X Y Z HX HY HZ
0.0000000 0.0000000 12.1194473 1.000000 1.000000 1.000000
0.0000000 0.0000000 19.5535822 1.000000 1.000000 1.000000
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.2817510 1.000000 1.000000 1.000000
3.8816880 3.8816880 23.2259477 1.000000 1.000000 1.000000
3.8816880 3.8816880 11.5322458 1.000000 1.000000 1.000000
3.8816880 0.0000000 15.4636631 1.000000 1.000000 1.000000
3.8816880 3.8816880 19.3617932 1.000000 1.000000 1.000000
3.8816880 0.0000000 23.2571274 1.000000 1.000000 1.000000
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 2
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1194473 0.000000 0.000000 0.000483
0.0000000 0.0000000 19.5535822 0.000000 0.000000 0.000445
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.2817510 0.000000 0.000000 -0.001018
3.8816880 3.8816880 23.2259477 0.000000 0.000000 -0.000277
3.8816880 3.8816880 11.5322458 0.000000 0.000000 -0.002013
3.8816880 0.0000000 15.4636631 0.000000 0.000000 0.000934
3.8816880 3.8816880 19.3617932 0.000000 0.000000 -0.000591
3.8816880 0.0000000 23.2571274 0.000000 0.000000 -0.000287
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.201620000000000011E-003
:DRMNG Calling drmng 3
I INITIAL X(I) D(I)
1 0.000000D+00 0.100D+01
2 0.000000D+00 0.100D+01
3 0.121194D+02 0.100D+01
4 0.000000D+00 0.100D+01
5 0.000000D+00 0.100D+01
6 0.195536D+02 0.100D+01
7 0.000000D+00 0.100D+01
8 0.000000D+00 0.100D+01
9 0.271718D+02 0.100D+01
10 0.388169D+01 0.100D+01
11 0.388169D+01 0.100D+01
12 0.152818D+02 0.100D+01
13 0.388169D+01 0.100D+01
14 0.388169D+01 0.100D+01
15 0.232259D+02 0.100D+01
16 0.388169D+01 0.100D+01
17 0.388169D+01 0.100D+01
18 0.115322D+02 0.100D+01
19 0.388169D+01 0.100D+01
20 0.000000D+00 0.100D+01
21 0.154637D+02 0.100D+01
22 0.388169D+01 0.100D+01
23 0.388169D+01 0.100D+01
24 0.193618D+02 0.100D+01
25 0.388169D+01 0.100D+01
26 0.000000D+00 0.100D+01
27 0.232571D+02 0.100D+01
28 0.388169D+01 0.100D+01
29 0.388169D+01 0.100D+01
30 0.271718D+02 0.100D+01
:MIN IT NF E RELDF PRELDF RELDX STPPAR D*STEP NPRELDF
0 1-0.5000D+00
:DD7DOG Newton Step, radius 0.263E-02
in func,nparam 30
:ENE Retrived energy -79.2271800000000042
X Y Z HX HY HZ
0.0000000 0.0000000 12.1189643 1.000000 1.000000 1.000000
0.0000000 0.0000000 19.5531374 1.000000 1.000000 1.000000
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.2827686 1.000000 1.000000 1.000000
3.8816880 3.8816880 23.2262251 1.000000 1.000000 1.000000
3.8816880 3.8816880 11.5342592 1.000000 1.000000 1.000000
3.8816880 0.0000000 15.4627287 1.000000 1.000000 1.000000
3.8816880 3.8816880 19.3623844 1.000000 1.000000 1.000000
3.8816880 0.0000000 23.2574142 1.000000 1.000000 1.000000
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 4
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1189643 0.000000 0.000000 0.000455
0.0000000 0.0000000 19.5531374 0.000000 0.000000 0.000429
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.2827686 0.000000 0.000000 -0.001013
3.8816880 3.8816880 23.2262251 0.000000 0.000000 -0.000297
3.8816880 3.8816880 11.5342592 0.000000 0.000000 -0.001909
3.8816880 0.0000000 15.4627287 0.000000 0.000000 0.000869
3.8816880 3.8816880 19.3623844 0.000000 0.000000 -0.000570
3.8816880 0.0000000 23.2574142 0.000000 0.000000 -0.000278
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.193999999999999972E-003
:DRMNG Calling drmng 5
:Warning: BFGS Theta reduced to 0.837068923902222206
:MIN 1 2-0.5002D+00 0.3D-03 0.7D-05 0.4D-04 0.0D+00 0.3D-02 0.7D-05
:DD7DOG Cauchy Step 0.835 Radius 0.105E-01
in func,nparam 30
:ENE Retrived energy -79.2273699999999934
X Y Z HX HY HZ
0.0000000 0.0000000 12.1170605 1.000000 1.000000 0.973757
0.0000000 0.0000000 19.5513424 1.000000 1.000000 0.976656
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.2870080 1.000000 1.000000 0.870783
3.8816880 3.8816880 23.2274670 1.000000 1.000000 0.989459
3.8816880 3.8816880 11.5422477 1.000000 1.000000 0.537609
3.8816880 0.0000000 15.4590918 1.000000 1.000000 0.904490
3.8816880 3.8816880 19.3647677 1.000000 1.000000 0.958843
3.8816880 0.0000000 23.2585774 1.000000 1.000000 0.990203
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 6
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1170605 0.000000 0.000000 0.000347
0.0000000 0.0000000 19.5513424 0.000000 0.000000 0.000372
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.2870080 0.000000 0.000000 -0.000978
3.8816880 3.8816880 23.2274670 0.000000 0.000000 -0.000360
3.8816880 3.8816880 11.5422477 0.000000 0.000000 -0.001504
3.8816880 0.0000000 15.4590918 0.000000 0.000000 0.000603
3.8816880 3.8816880 19.3647677 0.000000 0.000000 -0.000489
3.8816880 0.0000000 23.2585774 0.000000 0.000000 -0.000243
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.163213333333333318E-003
:DRMNG Calling drmng 7
:MIN 2 3-0.5003D+00 0.4D-03 0.3D-04 0.1D-03 0.2D+01 0.1D-01 0.3D-04
:DD7DOG Dogleg Step 0.100 Radius 0.420E-01
in func,nparam 30
:ENE Retrived energy -79.2278500000000037
X Y Z HX HY HZ
0.0000000 0.0000000 12.1096050 1.000000 1.000000 0.969614
0.0000000 0.0000000 19.5440294 1.000000 1.000000 0.971498
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3049008 1.000000 1.000000 0.838539
3.8816880 3.8816880 23.2331734 1.000000 1.000000 0.987495
3.8816880 3.8816880 11.5738224 1.000000 1.000000 0.456436
3.8816880 0.0000000 15.4452343 1.000000 1.000000 0.895337
3.8816880 3.8816880 19.3744455 1.000000 1.000000 0.949913
3.8816880 0.0000000 23.2633256 1.000000 1.000000 0.988014
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 8
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1096050 0.000000 0.000000 -0.000071
0.0000000 0.0000000 19.5440294 0.000000 0.000000 0.000160
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3049008 0.000000 0.000000 -0.000765
3.8816880 3.8816880 23.2331734 0.000000 0.000000 -0.000540
3.8816880 3.8816880 11.5738224 0.000000 0.000000 0.000058
3.8816880 0.0000000 15.4452343 0.000000 0.000000 -0.000462
3.8816880 3.8816880 19.3744455 0.000000 0.000000 -0.000210
3.8816880 0.0000000 23.2633256 0.000000 0.000000 -0.000127
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.797599999999999817E-004
:DRMNG Calling drmng 9
:MIN 3 4-0.5008D+00 0.1D-02 0.1D-03 0.6D-03 0.1D+01 0.4D-01 0.1D-03
:DD7DOG Newton Step, radius 0.733E-02
in func,nparam 30
:ENE Retrived energy -79.2278699999999958
X Y Z HX HY HZ
0.0000000 0.0000000 12.1084577 1.000000 1.000000 0.971020
0.0000000 0.0000000 19.5426462 1.000000 1.000000 0.970410
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3087033 1.000000 1.000000 0.823701
3.8816880 3.8816880 23.2347170 1.000000 1.000000 0.984715
3.8816880 3.8816880 11.5789537 1.000000 1.000000 0.469211
3.8816880 0.0000000 15.4434750 1.000000 1.000000 0.908779
3.8816880 3.8816880 19.3762757 1.000000 1.000000 0.948120
3.8816880 0.0000000 23.2642503 1.000000 1.000000 0.987461
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 10
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1084577 0.000000 0.000000 -0.000133
0.0000000 0.0000000 19.5426462 0.000000 0.000000 0.000125
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3087033 0.000000 0.000000 -0.000664
3.8816880 3.8816880 23.2347170 0.000000 0.000000 -0.000521
3.8816880 3.8816880 11.5789537 0.000000 0.000000 0.000259
3.8816880 0.0000000 15.4434750 0.000000 0.000000 -0.000647
3.8816880 3.8816880 19.3762757 0.000000 0.000000 -0.000182
3.8816880 0.0000000 23.2642503 0.000000 0.000000 -0.000121
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.884333333333333325E-004
:DRMNG Calling drmng 11
:MIN 4 5-0.5008D+00 0.4D-04 0.3D-05 0.9D-04 0.0D+00 0.7D-02 0.3D-05
:DD7DOG Newton Step, radius 0.607E-02
in func,nparam 30
:ENE Retrived energy -79.2279199999999975
X Y Z HX HY HZ
0.0000000 0.0000000 12.1077935 1.000000 1.000000 0.971478
0.0000000 0.0000000 19.5414066 1.000000 1.000000 0.963252
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3125950 1.000000 1.000000 0.649995
3.8816880 3.8816880 23.2366812 1.000000 1.000000 0.895945
3.8816880 3.8816880 11.5824457 1.000000 1.000000 0.488997
3.8816880 0.0000000 15.4431428 1.000000 1.000000 0.860950
3.8816880 3.8816880 19.3779449 1.000000 1.000000 0.935027
3.8816880 0.0000000 23.2651393 1.000000 1.000000 0.982566
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 12
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1077935 0.000000 0.000000 -0.000168
0.0000000 0.0000000 19.5414066 0.000000 0.000000 0.000100
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3125950 0.000000 0.000000 -0.000501
3.8816880 3.8816880 23.2366812 0.000000 0.000000 -0.000443
3.8816880 3.8816880 11.5824457 0.000000 0.000000 0.000316
3.8816880 0.0000000 15.4431428 0.000000 0.000000 -0.000782
3.8816880 3.8816880 19.3779449 0.000000 0.000000 -0.000181
3.8816880 0.0000000 23.2651393 0.000000 0.000000 -0.000140
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.877199999999999801E-004
:DRMNG Calling drmng 13
:MIN 5 6-0.5009D+00 0.1D-03 0.3D-05 0.7D-04 0.0D+00 0.6D-02 0.3D-05
:DD7DOG Newton Step, radius 0.124E-01
in func,nparam 30
:ENE Retrived energy -79.2279400000000038
X Y Z HX HY HZ
0.0000000 0.0000000 12.1071669 1.000000 1.000000 0.966687
0.0000000 0.0000000 19.5388705 1.000000 1.000000 0.958560
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3212950 1.000000 1.000000 0.526292
3.8816880 3.8816880 23.2417178 1.000000 1.000000 0.810082
3.8816880 3.8816880 11.5875347 1.000000 1.000000 0.469328
3.8816880 0.0000000 15.4450670 1.000000 1.000000 0.737148
3.8816880 3.8816880 19.3814748 1.000000 1.000000 0.923843
3.8816880 0.0000000 23.2671483 1.000000 1.000000 0.977947
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 14
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1071669 0.000000 0.000000 -0.000205
0.0000000 0.0000000 19.5388705 0.000000 0.000000 0.000052
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3212950 0.000000 0.000000 -0.000061
3.8816880 3.8816880 23.2417178 0.000000 0.000000 -0.000174
3.8816880 3.8816880 11.5875347 0.000000 0.000000 0.000210
3.8816880 0.0000000 15.4450670 0.000000 0.000000 -0.000982
3.8816880 3.8816880 19.3814748 0.000000 0.000000 -0.000207
3.8816880 0.0000000 23.2671483 0.000000 0.000000 -0.000214
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.701533333333333246E-004
:DRMNG Calling drmng 15
:MIN 6 7-0.5009D+00 0.4D-04 0.8D-05 0.2D-03 0.0D+00 0.1D-01 0.8D-05
:DD7DOG Newton Step, radius 0.114E-01
in func,nparam 30
:ENE Retrived energy -79.2280099999999976
X Y Z HX HY HZ
0.0000000 0.0000000 12.1075974 1.000000 1.000000 0.963255
0.0000000 0.0000000 19.5368452 1.000000 1.000000 0.957788
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3289048 1.000000 1.000000 0.539512
3.8816880 3.8816880 23.2468287 1.000000 1.000000 0.801520
3.8816880 3.8816880 11.5892987 1.000000 1.000000 0.458835
3.8816880 0.0000000 15.4500645 1.000000 1.000000 0.665702
3.8816880 3.8816880 19.3845344 1.000000 1.000000 0.919660
3.8816880 0.0000000 23.2691125 1.000000 1.000000 0.976654
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 16
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1075974 0.000000 0.000000 -0.000204
0.0000000 0.0000000 19.5368452 0.000000 0.000000 0.000009
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3289048 0.000000 0.000000 0.000358
3.8816880 3.8816880 23.2468287 0.000000 0.000000 0.000146
3.8816880 3.8816880 11.5892987 0.000000 0.000000 -0.000106
3.8816880 0.0000000 15.4500645 0.000000 0.000000 -0.001024
3.8816880 3.8816880 19.3845344 0.000000 0.000000 -0.000241
3.8816880 0.0000000 23.2691125 0.000000 0.000000 -0.000297
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.795066666666666486E-004
:DRMNG Calling drmng 17
:MIN 7 8-0.5010D+00 0.1D-03 0.7D-05 0.1D-03 0.0D+00 0.1D-01 0.7D-05
:DD7DOG Newton Step, radius 0.104E-01
in func,nparam 30
:ENE Retrived energy -79.2280300000000040
X Y Z HX HY HZ
0.0000000 0.0000000 12.1089879 1.000000 1.000000 0.957368
0.0000000 0.0000000 19.5356481 1.000000 1.000000 0.957882
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3338455 1.000000 1.000000 0.584259
3.8816880 3.8816880 23.2508564 1.000000 1.000000 0.823694
3.8816880 3.8816880 11.5880999 1.000000 1.000000 0.478386
3.8816880 0.0000000 15.4573938 1.000000 1.000000 0.531062
3.8816880 3.8816880 19.3867764 1.000000 1.000000 0.913947
3.8816880 0.0000000 23.2708892 1.000000 1.000000 0.972048
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 18
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1089879 0.000000 0.000000 -0.000177
0.0000000 0.0000000 19.5356481 0.000000 0.000000 -0.000037
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3338455 0.000000 0.000000 0.000603
3.8816880 3.8816880 23.2508564 0.000000 0.000000 0.000414
3.8816880 3.8816880 11.5880999 0.000000 0.000000 -0.000501
3.8816880 0.0000000 15.4573938 0.000000 0.000000 -0.000875
3.8816880 3.8816880 19.3867764 0.000000 0.000000 -0.000238
3.8816880 0.0000000 23.2708892 0.000000 0.000000 -0.000359
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.106786666666666672E-003
:DRMNG Calling drmng 19
:MIN 8 9-0.5010D+00 0.4D-04 0.6D-05 0.1D-03 0.0D+00 0.1D-01 0.6D-05
:DD7DOG Newton Step, radius 0.783E-02
in func,nparam 30
:ENE Retrived energy -79.2280899999999946
X Y Z HX HY HZ
0.0000000 0.0000000 12.1105338 1.000000 1.000000 0.951025
0.0000000 0.0000000 19.5352601 1.000000 1.000000 0.958415
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3355022 1.000000 1.000000 0.579831
3.8816880 3.8816880 23.2527266 1.000000 1.000000 0.838966
3.8816880 3.8816880 11.5864409 1.000000 1.000000 0.517258
3.8816880 0.0000000 15.4641671 1.000000 1.000000 0.372656
3.8816880 3.8816880 19.3881192 1.000000 1.000000 0.904819
3.8816880 0.0000000 23.2723393 1.000000 1.000000 0.959259
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 20
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1105338 0.000000 0.000000 -0.000176
0.0000000 0.0000000 19.5352601 0.000000 0.000000 -0.000094
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3355022 0.000000 0.000000 0.000569
3.8816880 3.8816880 23.2527266 0.000000 0.000000 0.000507
3.8816880 3.8816880 11.5864409 0.000000 0.000000 -0.000734
3.8816880 0.0000000 15.4641671 0.000000 0.000000 -0.000633
3.8816880 3.8816880 19.3881192 0.000000 0.000000 -0.000173
3.8816880 0.0000000 23.2723393 0.000000 0.000000 -0.000362
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.108293333333333322E-003
:DRMNG Calling drmng 21
:MIN 9 10-0.5011D+00 0.1D-03 0.4D-05 0.1D-03 0.0D+00 0.8D-02 0.4D-05
:DD7DOG Newton Step, radius 0.894E-02
in func,nparam 30
:ENE Retrived energy -79.2281399999999962
X Y Z HX HY HZ
0.0000000 0.0000000 12.1123489 1.000000 1.000000 0.943925
0.0000000 0.0000000 19.5348563 1.000000 1.000000 0.959597
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3368069 1.000000 1.000000 0.498186
3.8816880 3.8816880 23.2540895 1.000000 1.000000 0.804166
3.8816880 3.8816880 11.5864041 1.000000 1.000000 0.484683
3.8816880 0.0000000 15.4721926 1.000000 1.000000 0.225574
3.8816880 3.8816880 19.3900148 1.000000 1.000000 0.893881
3.8816880 0.0000000 23.2745616 1.000000 1.000000 0.930089
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 22
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1123489 0.000000 0.000000 -0.000218
0.0000000 0.0000000 19.5348563 0.000000 0.000000 -0.000192
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3368069 0.000000 0.000000 0.000341
3.8816880 3.8816880 23.2540895 0.000000 0.000000 0.000488
3.8816880 3.8816880 11.5864041 0.000000 0.000000 -0.000812
3.8816880 0.0000000 15.4721926 0.000000 0.000000 -0.000304
3.8816880 3.8816880 19.3900148 0.000000 0.000000 -0.000016
3.8816880 0.0000000 23.2745616 0.000000 0.000000 -0.000305
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.891933333333333320E-004
:DRMNG Calling drmng 23
:MIN 10 11-0.5011D+00 0.1D-03 0.5D-05 0.1D-03 0.0D+00 0.9D-02 0.5D-05
:DD7DOG Newton Step, radius 0.946E-02
in func,nparam 30
:ENE Retrived energy -79.2281899999999979
X Y Z HX HY HZ
0.0000000 0.0000000 12.1139911 1.000000 1.000000 0.938378
0.0000000 0.0000000 19.5342863 1.000000 1.000000 0.961329
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3386466 1.000000 1.000000 0.453126
3.8816880 3.8816880 23.2550012 1.000000 1.000000 0.753253
3.8816880 3.8816880 11.5896977 1.000000 1.000000 0.379881
3.8816880 0.0000000 15.4796871 1.000000 1.000000 0.185955
3.8816880 3.8816880 19.3925426 1.000000 1.000000 0.897027
3.8816880 0.0000000 23.2775388 1.000000 1.000000 0.905257
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 24
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1139911 0.000000 0.000000 -0.000319
0.0000000 0.0000000 19.5342863 0.000000 0.000000 -0.000323
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3386466 0.000000 0.000000 -0.000024
3.8816880 3.8816880 23.2550012 0.000000 0.000000 0.000348
3.8816880 3.8816880 11.5896977 0.000000 0.000000 -0.000651
3.8816880 0.0000000 15.4796871 0.000000 0.000000 0.000002
3.8816880 3.8816880 19.3925426 0.000000 0.000000 0.000194
3.8816880 0.0000000 23.2775388 0.000000 0.000000 -0.000188
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.683266666666666641E-004
:DRMNG Calling drmng 25
:MIN 11 12-0.5012D+00 0.1D-03 0.5D-05 0.1D-03 0.0D+00 0.9D-02 0.5D-05
:DD7DOG Newton Step, radius 0.972E-02
in func,nparam 30
:ENE Retrived energy -79.2282600000000059
X Y Z HX HY HZ
0.0000000 0.0000000 12.1152097 1.000000 1.000000 0.932707
0.0000000 0.0000000 19.5336657 1.000000 1.000000 0.960185
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3416727 1.000000 1.000000 0.477449
3.8816880 3.8816880 23.2557338 1.000000 1.000000 0.713311
3.8816880 3.8816880 11.5959879 1.000000 1.000000 0.259235
3.8816880 0.0000000 15.4848272 1.000000 1.000000 0.201037
3.8816880 3.8816880 19.3951942 1.000000 1.000000 0.912709
3.8816880 0.0000000 23.2806901 1.000000 1.000000 0.891765
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 26
in func,nparam 30
X Y Z GX GY GZ
0.0000000 0.0000000 12.1152097 0.000000 0.000000 -0.000445
0.0000000 0.0000000 19.5336657 0.000000 0.000000 -0.000439
0.0000000 0.0000000 27.1718160 0.000000 0.000000 0.000000
3.8816880 3.8816880 15.3416727 0.000000 0.000000 -0.000344
3.8816880 3.8816880 23.2557338 0.000000 0.000000 0.000164
3.8816880 3.8816880 11.5959879 0.000000 0.000000 -0.000316
3.8816880 0.0000000 15.4848272 0.000000 0.000000 0.000171
3.8816880 3.8816880 19.3951942 0.000000 0.000000 0.000366
3.8816880 0.0000000 23.2806901 0.000000 0.000000 -0.000055
3.8816880 3.8816880 27.1718160 0.000000 0.000000 0.000000
:GRAD Abs mean 0.766666666666666690E-004
:DRMNG Calling drmng 27
:MIN 12 13-0.5012D+00 0.1D-03 0.4D-05 0.1D-03 0.0D+00 0.1D-01 0.4D-05
:DD7DOG Newton Step, radius 0.682E-02
in func,nparam 30
:ENE Retrived energy -79.2282439999980852
X Y Z HX HY HZ
0.0000000 0.0000000 12.1160326 1.000000 1.000000 0.914108
0.0000000 0.0000000 19.5335691 1.000000 1.000000 0.940247
0.0000000 0.0000000 27.1718160 1.000000 1.000000 1.000000
3.8816880 3.8816880 15.3445346 1.000000 1.000000 0.515702
3.8816880 3.8816880 23.2561092 1.000000 1.000000 0.696969
3.8816880 3.8816880 11.6013878 1.000000 1.000000 0.199577
3.8816880 0.0000000 15.4864457 1.000000 1.000000 0.211768
3.8816880 3.8816880 19.3965706 1.000000 1.000000 0.914732
3.8816880 0.0000000 23.2826336 1.000000 1.000000 0.889901
3.8816880 3.8816880 27.1718160 1.000000 1.000000 1.000000
:DRMNG Calling drmng 28
:MIN 13 14-0.5012D+00 -0.3D-04 0.2D-05 0.1D-03 0.0D+00 0.7D-02 0.2D-05
***** X-CONVERGENCE *****
FUNCTION -0.501230D+00 RELDX 0.994D-04
FUNC. EVALS 14 GRAD. EVALS 13
PRELDF 0.227D-05 NPRELDF 0.227D-05
:MIN I FINAL X(I) D(I) G(I)
:Min 1 0.000000D+00 0.100D+01 0.000D+00
:Min 2 0.000000D+00 0.100D+01 0.000D+00
:Min 3 0.121152D+02 0.100D+01 -0.445D-03
:Min 4 0.000000D+00 0.100D+01 0.000D+00
:Min 5 0.000000D+00 0.100D+01 0.000D+00
:Min 6 0.195337D+02 0.100D+01 -0.439D-03
:Min 7 0.000000D+00 0.100D+01 0.000D+00
:Min 8 0.000000D+00 0.100D+01 0.000D+00
:Min 9 0.271718D+02 0.100D+01 0.000D+00
:Min 10 0.388169D+01 0.100D+01 0.000D+00
:Min 11 0.388169D+01 0.100D+01 0.000D+00
:Min 12 0.153417D+02 0.100D+01 -0.344D-03
:Min 13 0.388169D+01 0.100D+01 0.000D+00
:Min 14 0.388169D+01 0.100D+01 0.000D+00
:Min 15 0.232557D+02 0.100D+01 0.164D-03
:Min 16 0.388169D+01 0.100D+01 0.000D+00
:Min 17 0.388169D+01 0.100D+01 0.000D+00
:Min 18 0.115960D+02 0.100D+01 -0.316D-03
:Min 19 0.388169D+01 0.100D+01 0.000D+00
:Min 20 0.000000D+00 0.100D+01 0.000D+00
:Min 21 0.154848D+02 0.100D+01 0.171D-03
:Min 22 0.388169D+01 0.100D+01 0.000D+00
:Min 23 0.388169D+01 0.100D+01 0.000D+00
:Min 24 0.193952D+02 0.100D+01 0.366D-03
:Min 25 0.388169D+01 0.100D+01 0.000D+00
:Min 26 0.000000D+00 0.100D+01 0.000D+00
:Min 27 0.232807D+02 0.100D+01 -0.552D-04
:Min 28 0.388169D+01 0.100D+01 0.000D+00
:Min 29 0.388169D+01 0.100D+01 0.000D+00
:Min 30 0.271718D+02 0.100D+01 0.000D+00
:MIN Position convergence achieved
:MIN BFGS minimizer drmng terminating
:MIN Final function value -0.501230000000006726
X Y Z GX GY GZ
0.0000000 0.0000000 12.1152097 0.000000 0.000895 0.006817
0.0000000 0.0000000 19.5336657 0.006817 -0.000002 0.000000
0.0000000 0.0000000 27.1718160 0.000001 0.000001 0.038887
3.8816880 3.8816880 15.3416727 0.000000 -0.501230 -0.000016
3.8816880 3.8816880 23.2557338 -0.501214 -0.501230 0.000000
3.8816880 3.8816880 11.5959879 0.000000 0.100000 0.000099
3.8816880 0.0000000 15.4848272 0.009722 0.100000 -0.100000
3.8816880 3.8816880 19.3951942 0.100000 0.500000 2.000000
3.8816880 0.0000000 23.2806901 0.100000 4.000000 0.100000
3.8816880 3.8816880 27.1718160 0.000100 0.750000 0.500000
iout1 1260 30 14 -1
====================
S T O P (FORCES SMALL-PORT)
====================
best result in case.struct-file and case.finM-file
# atom xyz mult coord. (rel.) F*mult F/atom
1 1 1 2 0.00000 0.00000 0.00000 0.00000
2 1 2 2 0.00000 0.00000 0.00000 0.00000
3 1 3 2 12.11603 0.22295 -0.00052 -0.00026
4 2 1 2 0.00000 0.00000 0.00000 0.00000
5 2 2 2 0.00000 0.00000 0.00000 0.00000
6 2 3 2 19.53357 0.35945 -0.00048 -0.00024
7 3 1 1 0.00000 0.00000 0.00000 0.00000
8 3 2 1 0.00000 0.00000 0.00000 0.00000
9 3 3 1 27.17182 0.50000 0.00000 0.00000
10 4 1 2 3.88169 0.50000 0.00000 0.00000
11 4 2 2 3.88169 0.50000 0.00000 0.00000
12 4 3 2 15.34453 0.28236 -0.00044 -0.00022
13 5 1 2 3.88169 0.50000 0.00000 0.00000
14 5 2 2 3.88169 0.50000 0.00000 0.00000
15 5 3 2 23.25611 0.42795 0.00005 0.00002
16 6 1 2 3.88169 0.50000 0.00000 0.00000
17 6 2 2 3.88169 0.50000 0.00000 0.00000
18 6 3 2 11.60139 0.21348 -0.00005 -0.00003
19 7 1 4 3.88169 0.50000 0.00000 0.00000
20 7 2 4 0.00000 0.00000 0.00000 0.00000
21 7 3 4 15.48645 0.28497 0.00016 0.00004
22 8 1 2 3.88169 0.50000 0.00000 0.00000
23 8 2 2 3.88169 0.50000 0.00000 0.00000
24 8 3 2 19.39657 0.35692 0.00040 0.00020
25 9 1 4 3.88169 0.50000 0.00000 0.00000
26 9 2 4 0.00000 0.00000 0.00000 0.00000
27 9 3 4 23.28263 0.42843 0.00003 0.00001
28 10 1 1 3.88169 0.50000 0.00000 0.00000
29 10 2 1 3.88169 0.50000 0.00000 0.00000
30 10 3 1 27.17182 0.50000 0.00000 0.00000
minimum energy = -79.2282440000 Ryd
Best
WANG Yuan Xu
wang.yuanxu at nims.go.jp
2004-08-18
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