mirror of https://gitlab.com/QEF/q-e.git
Example updated (please verify)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4090 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
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0.6400000000 0.1317083418
|
||||
0.6440000000 0.1284464025
|
||||
0.6480000000 0.1252252444
|
||||
0.6520000000 0.1220450795
|
||||
0.6560000000 0.1189061201
|
||||
0.6600000000 0.1158085783
|
||||
0.6640000000 0.1127526663
|
||||
0.6680000000 0.1097385962
|
||||
0.6720000000 0.1067665801
|
||||
0.6760000000 0.1038368304
|
||||
0.6800000000 0.1009495590
|
||||
0.6840000000 0.0981049782
|
||||
0.6880000000 0.0953033001
|
||||
0.6920000000 0.0925447369
|
||||
0.6960000000 0.0898295007
|
||||
0.7000000000 0.0871578037
|
||||
0.7040000000 0.0845298581
|
||||
0.7080000000 0.0819458760
|
||||
0.7120000000 0.0794060696
|
||||
0.7160000000 0.0769106510
|
||||
0.7200000000 0.0744598324
|
||||
0.7240000000 0.0720538260
|
||||
0.7280000000 0.0696928438
|
||||
0.7320000000 0.0673770981
|
||||
0.7360000000 0.0651068011
|
||||
0.7400000000 0.0628821648
|
||||
0.7440000000 0.0607034015
|
||||
0.7480000000 0.0585707233
|
||||
0.7520000000 0.0564843424
|
||||
0.7560000000 0.0544444708
|
||||
0.7600000000 0.0524513209
|
||||
0.7640000000 0.0505051047
|
||||
0.7680000000 0.0486060344
|
||||
0.7720000000 0.0467543221
|
||||
0.7760000000 0.0449501801
|
||||
0.7800000000 0.0431938204
|
||||
0.7840000000 0.0414854553
|
||||
0.7880000000 0.0398252969
|
||||
0.7920000000 0.0382135573
|
||||
0.7960000000 0.0366504487
|
||||
0.8000000000 0.0351361833
|
||||
0.8040000000 0.0336709732
|
||||
0.8080000000 0.0322534244
|
||||
0.8120000000 0.0308707140
|
||||
0.8160000000 0.0295199261
|
||||
0.8200000000 0.0282009398
|
||||
0.8240000000 0.0269136341
|
||||
0.8280000000 0.0256578879
|
||||
0.8320000000 0.0244335804
|
||||
0.8360000000 0.0232405905
|
||||
0.8400000000 0.0220787972
|
||||
0.8440000000 0.0209480796
|
||||
0.8480000000 0.0198483167
|
||||
0.8520000000 0.0187793874
|
||||
0.8560000000 0.0177411708
|
||||
0.8600000000 0.0167335458
|
||||
0.8640000000 0.0157563916
|
||||
0.8680000000 0.0148095871
|
||||
0.8720000000 0.0138930113
|
||||
0.8760000000 0.0130065433
|
||||
0.8800000000 0.0121500620
|
||||
0.8840000000 0.0113234465
|
||||
0.8880000000 0.0105265758
|
||||
0.8920000000 0.0097593288
|
||||
0.8960000000 0.0090215847
|
||||
0.9000000000 0.0083132223
|
||||
0.9040000000 0.0076341208
|
||||
0.9080000000 0.0069841591
|
||||
0.9120000000 0.0063632163
|
||||
0.9160000000 0.0057711713
|
||||
0.9200000000 0.0052079032
|
||||
0.9240000000 0.0046732909
|
||||
0.9280000000 0.0041672136
|
||||
0.9320000000 0.0036895501
|
||||
0.9360000000 0.0032401796
|
||||
0.9400000000 0.0028189810
|
||||
0.9440000000 0.0024258334
|
||||
0.9480000000 0.0020606157
|
||||
0.9520000000 0.0017232070
|
||||
0.9560000000 0.0014134862
|
||||
0.9600000000 0.0011313325
|
||||
0.9640000000 0.0008766247
|
||||
0.9680000000 0.0006492420
|
||||
0.9720000000 0.0004490632
|
||||
0.9760000000 0.0002759675
|
||||
0.9800000000 0.0001298339
|
||||
0.9840000000 0.0000105413
|
||||
0.9880000000 -0.0000820312
|
||||
0.6400000000 0.1317083428
|
||||
0.6440000000 0.1284464044
|
||||
0.6480000000 0.1252252470
|
||||
0.6520000000 0.1220450827
|
||||
0.6560000000 0.1189061238
|
||||
0.6600000000 0.1158085824
|
||||
0.6640000000 0.1127526707
|
||||
0.6680000000 0.1097386008
|
||||
0.6720000000 0.1067665849
|
||||
0.6760000000 0.1038368351
|
||||
0.6800000000 0.1009495637
|
||||
0.6840000000 0.0981049828
|
||||
0.6880000000 0.0953033045
|
||||
0.6920000000 0.0925447411
|
||||
0.6960000000 0.0898295046
|
||||
0.7000000000 0.0871578073
|
||||
0.7040000000 0.0845298613
|
||||
0.7080000000 0.0819458787
|
||||
0.7120000000 0.0794060719
|
||||
0.7160000000 0.0769106528
|
||||
0.7200000000 0.0744598337
|
||||
0.7240000000 0.0720538268
|
||||
0.7280000000 0.0696928441
|
||||
0.7320000000 0.0673770980
|
||||
0.7360000000 0.0651068005
|
||||
0.7400000000 0.0628821638
|
||||
0.7440000000 0.0607034000
|
||||
0.7480000000 0.0585707214
|
||||
0.7520000000 0.0564843401
|
||||
0.7560000000 0.0544444683
|
||||
0.7600000000 0.0524513180
|
||||
0.7640000000 0.0505051016
|
||||
0.7680000000 0.0486060312
|
||||
0.7720000000 0.0467543189
|
||||
0.7760000000 0.0449501768
|
||||
0.7800000000 0.0431938173
|
||||
0.7840000000 0.0414854523
|
||||
0.7880000000 0.0398252941
|
||||
0.7920000000 0.0382135549
|
||||
0.7960000000 0.0366504469
|
||||
0.8000000000 0.0351361821
|
||||
0.8040000000 0.0336709727
|
||||
0.8080000000 0.0322534247
|
||||
0.8120000000 0.0308707151
|
||||
0.8160000000 0.0295199279
|
||||
0.8200000000 0.0282009423
|
||||
0.8240000000 0.0269136372
|
||||
0.8280000000 0.0256578916
|
||||
0.8320000000 0.0244335846
|
||||
0.8360000000 0.0232405951
|
||||
0.8400000000 0.0220788022
|
||||
0.8440000000 0.0209480849
|
||||
0.8480000000 0.0198483222
|
||||
0.8520000000 0.0187793932
|
||||
0.8560000000 0.0177411767
|
||||
0.8600000000 0.0167335519
|
||||
0.8640000000 0.0157563978
|
||||
0.8680000000 0.0148095934
|
||||
0.8720000000 0.0138930176
|
||||
0.8760000000 0.0130065495
|
||||
0.8800000000 0.0121500682
|
||||
0.8840000000 0.0113234526
|
||||
0.8880000000 0.0105265817
|
||||
0.8920000000 0.0097593346
|
||||
0.8960000000 0.0090215903
|
||||
0.9000000000 0.0083132278
|
||||
0.9040000000 0.0076341260
|
||||
0.9080000000 0.0069841641
|
||||
0.9120000000 0.0063632210
|
||||
0.9160000000 0.0057711758
|
||||
0.9200000000 0.0052079074
|
||||
0.9240000000 0.0046732949
|
||||
0.9280000000 0.0041672172
|
||||
0.9320000000 0.0036895535
|
||||
0.9360000000 0.0032401827
|
||||
0.9400000000 0.0028189838
|
||||
0.9440000000 0.0024258359
|
||||
0.9480000000 0.0020606179
|
||||
0.9520000000 0.0017232089
|
||||
0.9560000000 0.0014134879
|
||||
0.9600000000 0.0011313339
|
||||
0.9640000000 0.0008766259
|
||||
0.9680000000 0.0006492429
|
||||
0.9720000000 0.0004490640
|
||||
0.9760000000 0.0002759681
|
||||
0.9800000000 0.0001298343
|
||||
0.9840000000 0.0000105416
|
||||
0.9880000000 -0.0000820310
|
||||
0.9920000000 -0.0001480046
|
||||
0.9960000000 -0.0001875000
|
||||
0.9960000000 -0.0001874999
|
||||
1.0000000000 -0.0002006382
|
||||
|
|
|
|||
|
|
@ -3,16 +3,17 @@
|
|||
CP: variable-cell Car-Parrinello molecular dynamics
|
||||
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
|
||||
|
||||
Version: 3.2 - Fri Oct 6 02:32:59 CEST 2006
|
||||
Version: 3.2cvs - Wed Jul 11 14:42:47 CEST 2007
|
||||
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
|
||||
Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
|
||||
Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
|
||||
This run was started on: 3:50:25 8Nov2006
|
||||
This run was started on: 4:12:32 31Jul2007
|
||||
|
||||
Serial Build
|
||||
Warning: card K_POINTS { GAMMA } ignored
|
||||
|
||||
Job Title: MD Simulation
|
||||
|
||||
|
|
@ -21,7 +22,7 @@
|
|||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/scr/giannozz/espresso/pseudo/HUSPBE.RRKJ3
|
||||
/home/giannozz/espresso/pseudo/HUSPBE.RRKJ3
|
||||
file type is 2: RRKJ3
|
||||
|
||||
RRKJ3 Ultrasoft PP for H
|
||||
|
|
@ -134,11 +135,11 @@
|
|||
|
||||
tcpu = 0.0 self-consistency for image 1
|
||||
tcpu = 2.9 self-consistency for image 2
|
||||
tcpu = 5.9 self-consistency for image 3
|
||||
tcpu = 10.0 self-consistency for image 4
|
||||
tcpu = 13.2 self-consistency for image 5
|
||||
tcpu = 18.0 self-consistency for image 6
|
||||
tcpu = 21.1 self-consistency for image 7
|
||||
tcpu = 5.8 self-consistency for image 3
|
||||
tcpu = 9.4 self-consistency for image 4
|
||||
tcpu = 12.5 self-consistency for image 5
|
||||
tcpu = 17.3 self-consistency for image 6
|
||||
tcpu = 20.3 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 1.706818 eV
|
||||
activation energy (<-) = 1.707019 eV
|
||||
|
|
@ -160,11 +161,11 @@
|
|||
|
||||
------------------------------ iteration 2 ------------------------------
|
||||
|
||||
tcpu = 24.1 self-consistency for image 2
|
||||
tcpu = 25.9 self-consistency for image 3
|
||||
tcpu = 27.9 self-consistency for image 4
|
||||
tcpu = 29.7 self-consistency for image 5
|
||||
tcpu = 31.7 self-consistency for image 6
|
||||
tcpu = 23.2 self-consistency for image 2
|
||||
tcpu = 24.9 self-consistency for image 3
|
||||
tcpu = 27.0 self-consistency for image 4
|
||||
tcpu = 28.8 self-consistency for image 5
|
||||
tcpu = 30.6 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 1.463795 eV
|
||||
activation energy (<-) = 1.463996 eV
|
||||
|
|
@ -186,11 +187,11 @@
|
|||
|
||||
------------------------------ iteration 3 ------------------------------
|
||||
|
||||
tcpu = 33.6 self-consistency for image 2
|
||||
tcpu = 35.6 self-consistency for image 3
|
||||
tcpu = 37.6 self-consistency for image 4
|
||||
tcpu = 39.6 self-consistency for image 5
|
||||
tcpu = 41.6 self-consistency for image 6
|
||||
tcpu = 32.4 self-consistency for image 2
|
||||
tcpu = 34.4 self-consistency for image 3
|
||||
tcpu = 36.4 self-consistency for image 4
|
||||
tcpu = 38.4 self-consistency for image 5
|
||||
tcpu = 40.5 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 1.100827 eV
|
||||
activation energy (<-) = 1.101028 eV
|
||||
|
|
@ -212,11 +213,11 @@
|
|||
|
||||
------------------------------ iteration 4 ------------------------------
|
||||
|
||||
tcpu = 43.7 self-consistency for image 2
|
||||
tcpu = 45.7 self-consistency for image 3
|
||||
tcpu = 47.7 self-consistency for image 4
|
||||
tcpu = 49.7 self-consistency for image 5
|
||||
tcpu = 51.7 self-consistency for image 6
|
||||
tcpu = 42.5 self-consistency for image 2
|
||||
tcpu = 44.4 self-consistency for image 3
|
||||
tcpu = 46.5 self-consistency for image 4
|
||||
tcpu = 48.6 self-consistency for image 5
|
||||
tcpu = 50.6 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.739359 eV
|
||||
activation energy (<-) = 0.739560 eV
|
||||
|
|
@ -238,11 +239,11 @@
|
|||
|
||||
------------------------------ iteration 5 ------------------------------
|
||||
|
||||
tcpu = 53.7 self-consistency for image 2
|
||||
tcpu = 55.7 self-consistency for image 3
|
||||
tcpu = 57.7 self-consistency for image 4
|
||||
tcpu = 59.8 self-consistency for image 5
|
||||
tcpu = 61.8 self-consistency for image 6
|
||||
tcpu = 52.6 self-consistency for image 2
|
||||
tcpu = 54.7 self-consistency for image 3
|
||||
tcpu = 56.8 self-consistency for image 4
|
||||
tcpu = 58.8 self-consistency for image 5
|
||||
tcpu = 60.9 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.420116 eV
|
||||
activation energy (<-) = 0.420316 eV
|
||||
|
|
@ -264,11 +265,11 @@
|
|||
|
||||
------------------------------ iteration 6 ------------------------------
|
||||
|
||||
tcpu = 63.9 self-consistency for image 2
|
||||
tcpu = 65.6 self-consistency for image 3
|
||||
tcpu = 67.7 self-consistency for image 4
|
||||
tcpu = 69.8 self-consistency for image 5
|
||||
tcpu = 71.9 self-consistency for image 6
|
||||
tcpu = 62.9 self-consistency for image 2
|
||||
tcpu = 64.7 self-consistency for image 3
|
||||
tcpu = 66.7 self-consistency for image 4
|
||||
tcpu = 68.8 self-consistency for image 5
|
||||
tcpu = 70.8 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.214373 eV
|
||||
activation energy (<-) = 0.214573 eV
|
||||
|
|
@ -290,11 +291,11 @@
|
|||
|
||||
------------------------------ iteration 7 ------------------------------
|
||||
|
||||
tcpu = 73.7 self-consistency for image 2
|
||||
tcpu = 75.5 self-consistency for image 3
|
||||
tcpu = 77.5 self-consistency for image 4
|
||||
tcpu = 79.6 self-consistency for image 5
|
||||
tcpu = 81.6 self-consistency for image 6
|
||||
tcpu = 72.6 self-consistency for image 2
|
||||
tcpu = 74.3 self-consistency for image 3
|
||||
tcpu = 76.3 self-consistency for image 4
|
||||
tcpu = 78.2 self-consistency for image 5
|
||||
tcpu = 80.2 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.311007 eV
|
||||
activation energy (<-) = 0.311208 eV
|
||||
|
|
@ -316,11 +317,11 @@
|
|||
|
||||
------------------------------ iteration 8 ------------------------------
|
||||
|
||||
tcpu = 83.5 self-consistency for image 2
|
||||
tcpu = 85.2 self-consistency for image 3
|
||||
tcpu = 86.6 self-consistency for image 4
|
||||
tcpu = 88.4 self-consistency for image 5
|
||||
tcpu = 89.8 self-consistency for image 6
|
||||
tcpu = 82.0 self-consistency for image 2
|
||||
tcpu = 83.6 self-consistency for image 3
|
||||
tcpu = 85.1 self-consistency for image 4
|
||||
tcpu = 86.7 self-consistency for image 5
|
||||
tcpu = 88.2 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.257817 eV
|
||||
activation energy (<-) = 0.258018 eV
|
||||
|
|
@ -342,11 +343,11 @@
|
|||
|
||||
------------------------------ iteration 9 ------------------------------
|
||||
|
||||
tcpu = 91.6 self-consistency for image 2
|
||||
tcpu = 93.0 self-consistency for image 3
|
||||
tcpu = 94.5 self-consistency for image 4
|
||||
tcpu = 96.2 self-consistency for image 5
|
||||
tcpu = 97.7 self-consistency for image 6
|
||||
tcpu = 89.8 self-consistency for image 2
|
||||
tcpu = 91.2 self-consistency for image 3
|
||||
tcpu = 92.7 self-consistency for image 4
|
||||
tcpu = 94.3 self-consistency for image 5
|
||||
tcpu = 95.8 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.222883 eV
|
||||
activation energy (<-) = 0.223083 eV
|
||||
|
|
@ -368,11 +369,11 @@
|
|||
|
||||
------------------------------ iteration 10 ------------------------------
|
||||
|
||||
tcpu = 99.0 self-consistency for image 2
|
||||
tcpu = 100.2 self-consistency for image 3
|
||||
tcpu = 101.5 self-consistency for image 4
|
||||
tcpu = 102.3 self-consistency for image 5
|
||||
tcpu = 103.7 self-consistency for image 6
|
||||
tcpu = 97.2 self-consistency for image 2
|
||||
tcpu = 98.3 self-consistency for image 3
|
||||
tcpu = 99.7 self-consistency for image 4
|
||||
tcpu = 100.5 self-consistency for image 5
|
||||
tcpu = 101.8 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.219860 eV
|
||||
activation energy (<-) = 0.220060 eV
|
||||
|
|
@ -394,11 +395,11 @@
|
|||
|
||||
------------------------------ iteration 11 ------------------------------
|
||||
|
||||
tcpu = 104.8 self-consistency for image 2
|
||||
tcpu = 106.9 self-consistency for image 3
|
||||
tcpu = 108.7 self-consistency for image 4
|
||||
tcpu = 110.8 self-consistency for image 5
|
||||
tcpu = 112.6 self-consistency for image 6
|
||||
tcpu = 103.0 self-consistency for image 2
|
||||
tcpu = 104.9 self-consistency for image 3
|
||||
tcpu = 106.8 self-consistency for image 4
|
||||
tcpu = 108.8 self-consistency for image 5
|
||||
tcpu = 110.6 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.306486 eV
|
||||
activation energy (<-) = 0.306687 eV
|
||||
|
|
@ -420,11 +421,11 @@
|
|||
|
||||
------------------------------ iteration 12 ------------------------------
|
||||
|
||||
tcpu = 114.6 self-consistency for image 2
|
||||
tcpu = 116.6 self-consistency for image 3
|
||||
tcpu = 118.5 self-consistency for image 4
|
||||
tcpu = 120.5 self-consistency for image 5
|
||||
tcpu = 122.3 self-consistency for image 6
|
||||
tcpu = 112.6 self-consistency for image 2
|
||||
tcpu = 114.5 self-consistency for image 3
|
||||
tcpu = 116.3 self-consistency for image 4
|
||||
tcpu = 118.3 self-consistency for image 5
|
||||
tcpu = 120.1 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.206746 eV
|
||||
activation energy (<-) = 0.206946 eV
|
||||
|
|
@ -446,11 +447,11 @@
|
|||
|
||||
------------------------------ iteration 13 ------------------------------
|
||||
|
||||
tcpu = 124.3 self-consistency for image 2
|
||||
tcpu = 125.2 self-consistency for image 3
|
||||
tcpu = 126.2 self-consistency for image 4
|
||||
tcpu = 127.0 self-consistency for image 5
|
||||
tcpu = 128.0 self-consistency for image 6
|
||||
tcpu = 122.1 self-consistency for image 2
|
||||
tcpu = 122.9 self-consistency for image 3
|
||||
tcpu = 124.0 self-consistency for image 4
|
||||
tcpu = 124.8 self-consistency for image 5
|
||||
tcpu = 126.0 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.206435 eV
|
||||
activation energy (<-) = 0.206636 eV
|
||||
|
|
@ -461,8 +462,8 @@
|
|||
2 -49.4727680 0.057917 F
|
||||
3 -49.3747481 0.081031 F
|
||||
4 -49.2988574 0.129596 F
|
||||
5 -49.3748688 0.081328 F
|
||||
6 -49.4729260 0.058511 F
|
||||
5 -49.3748689 0.081328 F
|
||||
6 -49.4729260 0.058510 F
|
||||
7 -49.5054935 0.018524 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -472,11 +473,11 @@
|
|||
|
||||
------------------------------ iteration 14 ------------------------------
|
||||
|
||||
tcpu = 128.9 self-consistency for image 2
|
||||
tcpu = 130.0 self-consistency for image 3
|
||||
tcpu = 131.1 self-consistency for image 4
|
||||
tcpu = 132.5 self-consistency for image 5
|
||||
tcpu = 133.6 self-consistency for image 6
|
||||
tcpu = 126.9 self-consistency for image 2
|
||||
tcpu = 128.0 self-consistency for image 3
|
||||
tcpu = 129.2 self-consistency for image 4
|
||||
tcpu = 130.6 self-consistency for image 5
|
||||
tcpu = 131.8 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.205120 eV
|
||||
activation energy (<-) = 0.205321 eV
|
||||
|
|
@ -501,10 +502,10 @@
|
|||
|
||||
neb: convergence achieved in 14 iterations
|
||||
|
||||
CP : 2m14.68s CPU time, 2m23.42s wall time
|
||||
CP : 2m12.88s CPU time, 2m43.48s wall time
|
||||
|
||||
|
||||
This run was terminated on: 3:52:49 8Nov2006
|
||||
This run was terminated on: 4:15:15 31Jul2007
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
|
|
@ -1,43 +1,42 @@
|
|||
RESTART INFORMATION
|
||||
14
|
||||
50
|
||||
0
|
||||
T
|
||||
14
|
||||
50
|
||||
0
|
||||
NUMBER OF IMAGES
|
||||
7
|
||||
ENERGIES, POSITIONS AND GRADIENTS
|
||||
Image: 1
|
||||
-1.8192860706
|
||||
-4.566700090000 0.000000000000 0.000000000000 0.000273552599 0.000000000000 0.000000000000 1 0 0
|
||||
-4.566700090000 0.000000000000 0.000000000000 0.000273554139 0.000000000000 0.000000000000 1 0 0
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
|
||||
1.557766760000 0.000000000000 0.000000000000 -0.000069657890 0.000000000000 0.000000000000 1 0 0
|
||||
1.557766760000 0.000000000000 0.000000000000 -0.000069656350 0.000000000000 0.000000000000 1 0 0
|
||||
Image: 2
|
||||
-1.8180729388
|
||||
-3.536119695160 0.000000000000 0.000000000000 0.002463562637 0.000000000000 0.000000000000
|
||||
-1.8180729387
|
||||
-3.536119676944 0.000000000000 0.000000000000 0.002463564195 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.574466088619 0.000000000000 0.000000000000 -0.000098680773 0.000000000000 0.000000000000
|
||||
1.574466083050 0.000000000000 0.000000000000 -0.000098680677 0.000000000000 0.000000000000
|
||||
Image: 3
|
||||
-1.8144122946
|
||||
-2.651115755926 0.000000000000 0.000000000000 0.005215958525 0.000000000000 0.000000000000
|
||||
-1.8144122944
|
||||
-2.651115726577 0.000000000000 0.000000000000 0.005215960056 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.666307404271 0.000000000000 0.000000000000 0.002257212703 0.000000000000 0.000000000000
|
||||
1.666307407871 0.000000000000 0.000000000000 0.002257213697 0.000000000000 0.000000000000
|
||||
Image: 4
|
||||
-1.8117480540
|
||||
-1.982723893443 0.000000000000 0.000000000000 0.000288323861 0.000000000000 0.000000000000
|
||||
-1.982723859986 0.000000000000 0.000000000000 0.000288324353 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.982800435995 0.000000000000 0.000000000000 -0.000292421123 0.000000000000 0.000000000000
|
||||
1.982800469550 0.000000000000 0.000000000000 -0.000292420622 0.000000000000 0.000000000000
|
||||
Image: 5
|
||||
-1.8144164489
|
||||
-1.666294240956 0.000000000000 0.000000000000 -0.002257381184 0.000000000000 0.000000000000
|
||||
-1.8144164491
|
||||
-1.666294237381 0.000000000000 0.000000000000 -0.002257380191 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
2.651235410840 0.000000000000 0.000000000000 -0.005221671479 0.000000000000 0.000000000000
|
||||
2.651235440272 0.000000000000 0.000000000000 -0.005221669939 0.000000000000 0.000000000000
|
||||
Image: 6
|
||||
-1.8180785457
|
||||
-1.574458456580 0.000000000000 0.000000000000 0.000098947900 0.000000000000 0.000000000000
|
||||
-1.8180785458
|
||||
-1.574458462200 0.000000000000 0.000000000000 0.000098947991 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
3.536253298696 0.000000000000 0.000000000000 -0.002462738406 0.000000000000 0.000000000000
|
||||
3.536253316965 0.000000000000 0.000000000000 -0.002462736841 0.000000000000 0.000000000000
|
||||
Image: 7
|
||||
-1.8192934439
|
||||
-1.557766760000 0.000000000000 0.000000000000 0.000003115863 0.000000000000 0.000000000000
|
||||
-1.557766760000 0.000000000000 0.000000000000 0.000003117405 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
4.566700090000 0.000000000000 0.000000000000 -0.000360237220 0.000000000000 0.000000000000
|
||||
4.566700090000 0.000000000000 0.000000000000 -0.000360235679 0.000000000000 0.000000000000
|
||||
|
|
|
|||
|
|
@ -5,29 +5,29 @@
|
|||
H 0.8243346691 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.8712339573 0.0000000000 0.0000000000
|
||||
H -1.8712339477 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8331715733 0.0000000000 0.0000000000
|
||||
H 0.8331715703 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.4029100412 0.0000000000 0.0000000000
|
||||
H -1.4029100257 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8817719045 0.0000000000 0.0000000000
|
||||
H 0.8817719064 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.0492122997 0.0000000000 0.0000000000
|
||||
H -1.0492122820 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.0492528043 0.0000000000 0.0000000000
|
||||
H 1.0492528220 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8817649388 0.0000000000 0.0000000000
|
||||
H -0.8817649369 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.4029733599 0.0000000000 0.0000000000
|
||||
H 1.4029733755 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8331675346 0.0000000000 0.0000000000
|
||||
H -0.8331675375 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.8713046573 0.0000000000 0.0000000000
|
||||
H 1.8713046670 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8243346691 0.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -11,29 +11,29 @@
|
|||
H 0.8243346691 0.0000000000 0.0000000000 0.0001126309 0.0000000000 0.0000000000
|
||||
PRIMCOORD 2
|
||||
3 1
|
||||
H -1.8714177912 0.0000000000 0.0000000000 -0.0048328254 0.0000000000 0.0000000000
|
||||
H -1.8714249750 0.0000000000 0.0000000000 -0.0048264614 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8349177858 0.0000000000 0.0000000000 -0.0011101481 0.0000000000 0.0000000000
|
||||
H 0.8349208389 0.0000000000 0.0000000000 -0.0011162129 0.0000000000 0.0000000000
|
||||
PRIMCOORD 3
|
||||
3 1
|
||||
H -1.4065789227 0.0000000000 0.0000000000 -0.0087023575 0.0000000000 0.0000000000
|
||||
H -1.4065822260 0.0000000000 0.0000000000 -0.0086892467 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8818303034 0.0000000000 0.0000000000 -0.0052603034 0.0000000000 0.0000000000
|
||||
H 0.8818363311 0.0000000000 0.0000000000 -0.0052668160 0.0000000000 0.0000000000
|
||||
PRIMCOORD 4
|
||||
3 1
|
||||
H -1.0524496480 0.0000000000 0.0000000000 0.0005788627 0.0000000000 0.0000000000
|
||||
H -1.0524590232 0.0000000000 0.0000000000 0.0005822530 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.0524489959 0.0000000000 0.0000000000 -0.0005788627 0.0000000000 0.0000000000
|
||||
H 1.0524583581 0.0000000000 0.0000000000 -0.0005822530 0.0000000000 0.0000000000
|
||||
PRIMCOORD 5
|
||||
3 1
|
||||
H -0.8818304487 0.0000000000 0.0000000000 0.0052603149 0.0000000000 0.0000000000
|
||||
H -0.8818364793 0.0000000000 0.0000000000 0.0052668278 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.4065782712 0.0000000000 0.0000000000 0.0087023541 0.0000000000 0.0000000000
|
||||
H 1.4065815615 0.0000000000 0.0000000000 0.0086892432 0.0000000000 0.0000000000
|
||||
PRIMCOORD 6
|
||||
3 1
|
||||
H -0.8349178015 0.0000000000 0.0000000000 0.0011101495 0.0000000000 0.0000000000
|
||||
H -0.8349208548 0.0000000000 0.0000000000 0.0011162141 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.8714173707 0.0000000000 0.0000000000 0.0048328312 0.0000000000 0.0000000000
|
||||
H 1.8714245459 0.0000000000 0.0000000000 0.0048264674 0.0000000000 0.0000000000
|
||||
PRIMCOORD 7
|
||||
3 1
|
||||
H -0.8243346691 0.0000000000 0.0000000000 -0.0001127386 0.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
0.0000000000 0.0000000000 0.0100884006
|
||||
0.1939709896 0.0329677920 0.0448953593
|
||||
0.3601672814 0.1313610417 0.0422047497
|
||||
0.4999998427 0.2042701150 0.0157516564
|
||||
0.6398324825 0.1313612161 0.0422045725
|
||||
0.8060288608 0.0329678476 0.0448953606
|
||||
0.1939694186 0.0329669307 0.0450313314
|
||||
0.3601680151 0.1313611166 0.0422494268
|
||||
0.4999998396 0.2042704121 0.0158439133
|
||||
0.6398317441 0.1313612946 0.0422492457
|
||||
0.8060304287 0.0329669876 0.0450313288
|
||||
1.0000000000 0.0000000000 0.0101062145
|
||||
|
|
|
|||
|
|
@ -1,251 +1,251 @@
|
|||
0.0000000000 0.0000000000
|
||||
0.0040000000 0.0000110774
|
||||
0.0080000000 0.0000445575
|
||||
0.0120000000 0.0001008118
|
||||
0.0160000000 0.0001802123
|
||||
0.0200000000 0.0002831304
|
||||
0.0240000000 0.0004099380
|
||||
0.0280000000 0.0005610068
|
||||
0.0320000000 0.0007367084
|
||||
0.0360000000 0.0009374146
|
||||
0.0400000000 0.0011634970
|
||||
0.0440000000 0.0014153274
|
||||
0.0480000000 0.0016932775
|
||||
0.0520000000 0.0019977189
|
||||
0.0560000000 0.0023290234
|
||||
0.0600000000 0.0026875627
|
||||
0.0640000000 0.0030737085
|
||||
0.0680000000 0.0034878325
|
||||
0.0720000000 0.0039303064
|
||||
0.0760000000 0.0044015018
|
||||
0.0800000000 0.0049017906
|
||||
0.0840000000 0.0054315444
|
||||
0.0880000000 0.0059911349
|
||||
0.0920000000 0.0065809338
|
||||
0.0960000000 0.0072013128
|
||||
0.1000000000 0.0078526437
|
||||
0.1040000000 0.0085352980
|
||||
0.1080000000 0.0092496477
|
||||
0.1120000000 0.0099960642
|
||||
0.1160000000 0.0107749194
|
||||
0.1200000000 0.0115865849
|
||||
0.1240000000 0.0124314325
|
||||
0.1280000000 0.0133098338
|
||||
0.1320000000 0.0142221605
|
||||
0.1360000000 0.0151687845
|
||||
0.1400000000 0.0161500773
|
||||
0.1440000000 0.0171664106
|
||||
0.1480000000 0.0182181563
|
||||
0.1520000000 0.0193056859
|
||||
0.1560000000 0.0204293711
|
||||
0.1600000000 0.0215895838
|
||||
0.1640000000 0.0227866956
|
||||
0.1680000000 0.0240210781
|
||||
0.1720000000 0.0252931031
|
||||
0.1760000000 0.0266031424
|
||||
0.1800000000 0.0279515675
|
||||
0.1840000000 0.0293387502
|
||||
0.1880000000 0.0307650623
|
||||
0.1920000000 0.0322308754
|
||||
0.1960000000 0.0337375586
|
||||
0.2000000000 0.0352909821
|
||||
0.2040000000 0.0368916571
|
||||
0.2080000000 0.0385391200
|
||||
0.2120000000 0.0402329072
|
||||
0.2160000000 0.0419725549
|
||||
0.2200000000 0.0437575995
|
||||
0.2240000000 0.0455875774
|
||||
0.2280000000 0.0474620249
|
||||
0.2320000000 0.0493804782
|
||||
0.2360000000 0.0513424738
|
||||
0.2400000000 0.0533475480
|
||||
0.2440000000 0.0553952371
|
||||
0.2480000000 0.0574850774
|
||||
0.2520000000 0.0596166053
|
||||
0.2560000000 0.0617893572
|
||||
0.2600000000 0.0640028692
|
||||
0.2640000000 0.0662566779
|
||||
0.2680000000 0.0685503195
|
||||
0.2720000000 0.0708833303
|
||||
0.2760000000 0.0732552467
|
||||
0.2800000000 0.0756656051
|
||||
0.2840000000 0.0781139417
|
||||
0.2880000000 0.0805997929
|
||||
0.2920000000 0.0831226950
|
||||
0.2960000000 0.0856821843
|
||||
0.3000000000 0.0882777973
|
||||
0.3040000000 0.0909090702
|
||||
0.3080000000 0.0935755393
|
||||
0.3120000000 0.0962767410
|
||||
0.3160000000 0.0990122117
|
||||
0.3200000000 0.1017814876
|
||||
0.3240000000 0.1045841052
|
||||
0.3280000000 0.1074196006
|
||||
0.3320000000 0.1102875104
|
||||
0.3360000000 0.1131873707
|
||||
0.3400000000 0.1161187180
|
||||
0.3440000000 0.1190810885
|
||||
0.3480000000 0.1220740186
|
||||
0.3520000000 0.1250970447
|
||||
0.3560000000 0.1281497031
|
||||
0.3600000000 0.1312315300
|
||||
0.3640000000 0.1343298149
|
||||
0.3680000000 0.1374266128
|
||||
0.3720000000 0.1405166299
|
||||
0.3760000000 0.1435945943
|
||||
0.3800000000 0.1466552342
|
||||
0.3840000000 0.1496932778
|
||||
0.3880000000 0.1527034531
|
||||
0.3920000000 0.1556804883
|
||||
0.3960000000 0.1586191116
|
||||
0.4000000000 0.1615140511
|
||||
0.4040000000 0.1643600349
|
||||
0.4080000000 0.1671517912
|
||||
0.4120000000 0.1698840481
|
||||
0.4160000000 0.1725515338
|
||||
0.4200000000 0.1751489764
|
||||
0.4240000000 0.1776711040
|
||||
0.4280000000 0.1801126448
|
||||
0.4320000000 0.1824683269
|
||||
0.4360000000 0.1847328785
|
||||
0.4400000000 0.1869010277
|
||||
0.4440000000 0.1889675027
|
||||
0.4480000000 0.1909270315
|
||||
0.4520000000 0.1927743424
|
||||
0.4560000000 0.1945041634
|
||||
0.4600000000 0.1961112228
|
||||
0.4640000000 0.1975902486
|
||||
0.4680000000 0.1989359691
|
||||
0.4720000000 0.2001431122
|
||||
0.4760000000 0.2012064063
|
||||
0.4800000000 0.2021205793
|
||||
0.4840000000 0.2028803596
|
||||
0.4880000000 0.2034804751
|
||||
0.4920000000 0.2039156541
|
||||
0.4960000000 0.2041806247
|
||||
0.5000000000 0.2042701150
|
||||
0.5040000000 0.2041806112
|
||||
0.5080000000 0.2039156288
|
||||
0.5120000000 0.2034804394
|
||||
0.5160000000 0.2028803149
|
||||
0.5200000000 0.2021205270
|
||||
0.5240000000 0.2012063476
|
||||
0.5280000000 0.2001430484
|
||||
0.5320000000 0.1989359012
|
||||
0.5360000000 0.1975901778
|
||||
0.5400000000 0.1961111500
|
||||
0.5440000000 0.1945040896
|
||||
0.5480000000 0.1927742684
|
||||
0.5520000000 0.1909269580
|
||||
0.5560000000 0.1889674305
|
||||
0.5600000000 0.1869009574
|
||||
0.5640000000 0.1847328107
|
||||
0.5680000000 0.1824682621
|
||||
0.5720000000 0.1801125834
|
||||
0.5760000000 0.1776710463
|
||||
0.5800000000 0.1751489227
|
||||
0.5840000000 0.1725514843
|
||||
0.5880000000 0.1698840030
|
||||
0.5920000000 0.1671517505
|
||||
0.5960000000 0.1643599987
|
||||
0.6000000000 0.1615140192
|
||||
0.6040000000 0.1586190839
|
||||
0.6080000000 0.1556804646
|
||||
0.6120000000 0.1527034331
|
||||
0.6160000000 0.1496932611
|
||||
0.6200000000 0.1466552204
|
||||
0.6240000000 0.1435945829
|
||||
0.6280000000 0.1405166203
|
||||
0.6320000000 0.1374266043
|
||||
0.6360000000 0.1343298069
|
||||
0.6400000000 0.1312315218
|
||||
0.6440000000 0.1281496955
|
||||
0.6480000000 0.1250970379
|
||||
0.6520000000 0.1220740125
|
||||
0.6560000000 0.1190810829
|
||||
0.6600000000 0.1161187130
|
||||
0.6640000000 0.1131873662
|
||||
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||||
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0.1480000000 0.0182295781
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|
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0.1560000000 0.0204398223
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0.1640000000 0.0227957718
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0.1680000000 0.0240293043
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0.1720000000 0.0253003649
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0.1760000000 0.0266093210
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0.1800000000 0.0279565398
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0.1880000000 0.0307672349
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0.1920000000 0.0322314457
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0.2000000000 0.0352884225
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0.2040000000 0.0368879285
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0.2080000000 0.0385344829
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0.2120000000 0.0402276065
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0.2160000000 0.0419668200
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0.2200000000 0.0437516441
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0.2240000000 0.0455815996
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0.2280000000 0.0474562071
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0.2320000000 0.0493749874
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0.2360000000 0.0513374612
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0.2400000000 0.0533431491
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0.2440000000 0.0553915720
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0.2480000000 0.0574822506
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0.2520000000 0.0596147054
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0.2560000000 0.0617884574
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0.2600000000 0.0640030272
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0.2640000000 0.0662579354
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0.2680000000 0.0685527029
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||||
0.2720000000 0.0708868504
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||||
0.2760000000 0.0732598985
|
||||
0.2800000000 0.0756713680
|
||||
0.2840000000 0.0781207796
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||||
0.2880000000 0.0806076540
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0.2920000000 0.0831315119
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0.2960000000 0.0856918741
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0.3000000000 0.0882882612
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0.3040000000 0.0909201941
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0.3080000000 0.0935871933
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0.3120000000 0.0962887797
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0.3160000000 0.0990244739
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0.3200000000 0.1017937966
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0.3240000000 0.1045962687
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0.3280000000 0.1074314107
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0.3320000000 0.1102987434
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0.3360000000 0.1131977876
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0.3400000000 0.1161280639
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0.3440000000 0.1190890930
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0.3480000000 0.1220803958
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0.3520000000 0.1251014928
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0.3560000000 0.1281519049
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0.3600000000 0.1312311527
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0.3640000000 0.1343268215
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0.3680000000 0.1374213096
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0.3720000000 0.1405093097
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0.3760000000 0.1435855362
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0.3800000000 0.1466447034
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0.3840000000 0.1496815257
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0.3880000000 0.1526907175
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0.3920000000 0.1556669932
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0.3960000000 0.1586050671
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0.4000000000 0.1614996535
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0.4040000000 0.1643454668
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0.4080000000 0.1671372215
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0.4120000000 0.1698696318
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0.4160000000 0.1725374121
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0.4200000000 0.1751352768
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0.4240000000 0.1776579403
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0.4280000000 0.1801001169
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0.4320000000 0.1824565209
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0.4360000000 0.1847218668
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0.4400000000 0.1868908689
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0.4440000000 0.1889582416
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0.4480000000 0.1909186992
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0.4520000000 0.1927669561
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0.4560000000 0.1944977266
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0.4600000000 0.1961057252
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0.4640000000 0.1975856662
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0.4680000000 0.1989322639
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0.4720000000 0.2001402327
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0.4760000000 0.2012042870
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0.4800000000 0.2021191411
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0.4840000000 0.2028795094
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0.4880000000 0.2034801063
|
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0.4920000000 0.2039156462
|
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0.4960000000 0.2041808433
|
||||
0.5000000000 0.2042704121
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0.5040000000 0.2041808296
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0.5080000000 0.2039156203
|
||||
0.5120000000 0.2034800699
|
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0.5160000000 0.2028794638
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0.5200000000 0.2021190877
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0.5240000000 0.2012042271
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0.5280000000 0.2001401675
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0.5320000000 0.1989321946
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0.5360000000 0.1975855939
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0.5400000000 0.1961056509
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0.5440000000 0.1944976513
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0.5480000000 0.1927668805
|
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0.5520000000 0.1909186242
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0.5560000000 0.1889581680
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0.5600000000 0.1868907972
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0.5640000000 0.1847217977
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0.5680000000 0.1824564548
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0.5720000000 0.1801000542
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0.5760000000 0.1776578815
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0.5800000000 0.1751352221
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0.5840000000 0.1725373617
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0.5880000000 0.1698695858
|
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0.5920000000 0.1671371801
|
||||
0.5960000000 0.1643454299
|
||||
0.6000000000 0.1614996210
|
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0.6040000000 0.1586050389
|
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0.6080000000 0.1556669691
|
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0.6120000000 0.1526906972
|
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0.6160000000 0.1496815088
|
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0.6200000000 0.1466446894
|
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0.6240000000 0.1435855246
|
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0.6280000000 0.1405093000
|
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0.6320000000 0.1374213011
|
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0.6360000000 0.1343268135
|
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0.6400000000 0.1312311444
|
||||
0.6440000000 0.1281518973
|
||||
0.6480000000 0.1251014860
|
||||
0.6520000000 0.1220803896
|
||||
0.6560000000 0.1190890874
|
||||
0.6600000000 0.1161280588
|
||||
0.6640000000 0.1131977831
|
||||
0.6680000000 0.1102987394
|
||||
0.6720000000 0.1074314071
|
||||
0.6760000000 0.1045962655
|
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0.6800000000 0.1017937939
|
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0.6840000000 0.0990244715
|
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0.6880000000 0.0962887777
|
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0.6920000000 0.0935871916
|
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0.6960000000 0.0909201926
|
||||
0.7000000000 0.0882882601
|
||||
0.7040000000 0.0856918731
|
||||
0.7080000000 0.0831315112
|
||||
0.7120000000 0.0806076534
|
||||
0.7160000000 0.0781207792
|
||||
0.7200000000 0.0756713677
|
||||
0.7240000000 0.0732598983
|
||||
0.7280000000 0.0708868503
|
||||
0.7320000000 0.0685527030
|
||||
0.7360000000 0.0662579355
|
||||
0.7400000000 0.0640030273
|
||||
0.7440000000 0.0617884576
|
||||
0.7480000000 0.0596147056
|
||||
0.7520000000 0.0574822507
|
||||
0.7560000000 0.0553915722
|
||||
0.7600000000 0.0533431493
|
||||
0.7640000000 0.0513374613
|
||||
0.7680000000 0.0493749875
|
||||
0.7720000000 0.0474562071
|
||||
0.7760000000 0.0455815996
|
||||
0.7800000000 0.0437516440
|
||||
0.7840000000 0.0419668199
|
||||
0.7880000000 0.0402276063
|
||||
0.7920000000 0.0385344826
|
||||
0.7960000000 0.0368879281
|
||||
0.8000000000 0.0352884221
|
||||
0.8040000000 0.0337364438
|
||||
0.8080000000 0.0322314449
|
||||
0.8120000000 0.0307672337
|
||||
0.8160000000 0.0293423872
|
||||
0.8200000000 0.0279565380
|
||||
0.8240000000 0.0266093189
|
||||
0.8280000000 0.0253003626
|
||||
0.8320000000 0.0240293018
|
||||
0.8360000000 0.0227957691
|
||||
0.8400000000 0.0215993974
|
||||
0.8440000000 0.0204398194
|
||||
0.8480000000 0.0193166676
|
||||
0.8520000000 0.0182295749
|
||||
0.8560000000 0.0171781740
|
||||
0.8600000000 0.0161620975
|
||||
0.8640000000 0.0151809783
|
||||
0.8680000000 0.0142344489
|
||||
0.8720000000 0.0133221421
|
||||
0.8760000000 0.0124436906
|
||||
0.8800000000 0.0115987272
|
||||
0.8840000000 0.0107868845
|
||||
0.8880000000 0.0100077952
|
||||
0.8920000000 0.0092610921
|
||||
0.8960000000 0.0085464078
|
||||
0.9000000000 0.0078633752
|
||||
0.9040000000 0.0072116268
|
||||
0.9080000000 0.0065907954
|
||||
0.9120000000 0.0060005137
|
||||
0.9160000000 0.0054404145
|
||||
0.9200000000 0.0049101304
|
||||
0.9240000000 0.0044092941
|
||||
0.9280000000 0.0039375383
|
||||
0.9320000000 0.0034944959
|
||||
0.9360000000 0.0030797994
|
||||
0.9400000000 0.0026930816
|
||||
0.9440000000 0.0023339752
|
||||
0.9480000000 0.0020021129
|
||||
0.9520000000 0.0016971274
|
||||
0.9560000000 0.0014186514
|
||||
0.9600000000 0.0011663177
|
||||
0.9640000000 0.0009397590
|
||||
0.9680000000 0.0007386078
|
||||
0.9720000000 0.0005624971
|
||||
0.9760000000 0.0004110594
|
||||
0.9800000000 0.0002839276
|
||||
0.9840000000 0.0001807342
|
||||
0.9880000000 0.0001011121
|
||||
0.9920000000 0.0000446938
|
||||
0.9960000000 0.0000111123
|
||||
1.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2 starts ...
|
||||
Today is 8Nov2006 at 3:44:56
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 31Jul2007 at 3:56:35
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
|
|
@ -38,11 +38,11 @@
|
|||
|
||||
tcpu = 0.0 self-consistency for image 1
|
||||
tcpu = 1.4 self-consistency for image 2
|
||||
tcpu = 2.8 self-consistency for image 3
|
||||
tcpu = 4.3 self-consistency for image 4
|
||||
tcpu = 5.8 self-consistency for image 5
|
||||
tcpu = 7.3 self-consistency for image 6
|
||||
tcpu = 8.8 self-consistency for image 7
|
||||
tcpu = 3.0 self-consistency for image 3
|
||||
tcpu = 4.5 self-consistency for image 4
|
||||
tcpu = 6.2 self-consistency for image 5
|
||||
tcpu = 7.8 self-consistency for image 6
|
||||
tcpu = 9.3 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 1.705764 eV
|
||||
activation energy (<-) = 1.705764 eV
|
||||
|
|
@ -64,11 +64,11 @@
|
|||
|
||||
------------------------------ iteration 2 ------------------------------
|
||||
|
||||
tcpu = 10.1 self-consistency for image 2
|
||||
tcpu = 11.4 self-consistency for image 3
|
||||
tcpu = 12.9 self-consistency for image 4
|
||||
tcpu = 15.0 self-consistency for image 5
|
||||
tcpu = 16.5 self-consistency for image 6
|
||||
tcpu = 10.7 self-consistency for image 2
|
||||
tcpu = 12.1 self-consistency for image 3
|
||||
tcpu = 13.7 self-consistency for image 4
|
||||
tcpu = 15.8 self-consistency for image 5
|
||||
tcpu = 17.3 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 1.463729 eV
|
||||
activation energy (<-) = 1.463729 eV
|
||||
|
|
@ -76,11 +76,11 @@
|
|||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.1182237 1.626598 F
|
||||
3 -48.3973174 2.006062 F
|
||||
4 -48.0378445 1.727853 F
|
||||
5 -48.3973185 2.006062 F
|
||||
6 -49.1182234 1.626598 F
|
||||
2 -49.1182237 1.626556 F
|
||||
3 -48.3973174 2.006061 F
|
||||
4 -48.0378445 1.727851 F
|
||||
5 -48.3973185 2.006061 F
|
||||
6 -49.1182234 1.626556 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -90,23 +90,23 @@
|
|||
|
||||
------------------------------ iteration 3 ------------------------------
|
||||
|
||||
tcpu = 17.8 self-consistency for image 2
|
||||
tcpu = 19.1 self-consistency for image 3
|
||||
tcpu = 20.6 self-consistency for image 4
|
||||
tcpu = 21.8 self-consistency for image 5
|
||||
tcpu = 23.3 self-consistency for image 6
|
||||
tcpu = 18.7 self-consistency for image 2
|
||||
tcpu = 20.0 self-consistency for image 3
|
||||
tcpu = 21.6 self-consistency for image 4
|
||||
tcpu = 22.9 self-consistency for image 5
|
||||
tcpu = 24.4 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 1.098992 eV
|
||||
activation energy (<-) = 1.098992 eV
|
||||
activation energy (->) = 1.098989 eV
|
||||
activation energy (<-) = 1.098989 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.3117540 1.332417 F
|
||||
3 -48.7120285 1.599559 F
|
||||
4 -48.4025813 1.696513 F
|
||||
5 -48.7120288 1.599558 F
|
||||
6 -49.3117544 1.332413 F
|
||||
2 -49.3117498 1.332435 F
|
||||
3 -48.7120313 1.599537 F
|
||||
4 -48.4025845 1.696513 F
|
||||
5 -48.7120315 1.599536 F
|
||||
6 -49.3117502 1.332431 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -116,23 +116,23 @@
|
|||
|
||||
------------------------------ iteration 4 ------------------------------
|
||||
|
||||
tcpu = 24.6 self-consistency for image 2
|
||||
tcpu = 26.0 self-consistency for image 3
|
||||
tcpu = 27.6 self-consistency for image 4
|
||||
tcpu = 29.3 self-consistency for image 5
|
||||
tcpu = 30.9 self-consistency for image 6
|
||||
tcpu = 25.8 self-consistency for image 2
|
||||
tcpu = 27.3 self-consistency for image 3
|
||||
tcpu = 28.7 self-consistency for image 4
|
||||
tcpu = 30.4 self-consistency for image 5
|
||||
tcpu = 31.7 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.736037 eV
|
||||
activation energy (<-) = 0.736037 eV
|
||||
activation energy (->) = 0.736032 eV
|
||||
activation energy (<-) = 0.736032 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4419575 0.967929 F
|
||||
3 -49.0138193 1.610946 F
|
||||
4 -48.7655363 1.535161 F
|
||||
5 -49.0138191 1.610945 F
|
||||
6 -49.4419578 0.967924 F
|
||||
2 -49.4419552 0.967957 F
|
||||
3 -49.0138222 1.611127 F
|
||||
4 -48.7655410 1.535160 F
|
||||
5 -49.0138220 1.611126 F
|
||||
6 -49.4419555 0.967951 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -142,23 +142,23 @@
|
|||
|
||||
------------------------------ iteration 5 ------------------------------
|
||||
|
||||
tcpu = 32.3 self-consistency for image 2
|
||||
tcpu = 33.4 self-consistency for image 3
|
||||
tcpu = 34.8 self-consistency for image 4
|
||||
tcpu = 36.4 self-consistency for image 5
|
||||
tcpu = 37.8 self-consistency for image 6
|
||||
tcpu = 33.1 self-consistency for image 2
|
||||
tcpu = 34.6 self-consistency for image 3
|
||||
tcpu = 36.1 self-consistency for image 4
|
||||
tcpu = 37.6 self-consistency for image 5
|
||||
tcpu = 39.0 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.416515 eV
|
||||
activation energy (<-) = 0.416515 eV
|
||||
activation energy (->) = 0.416516 eV
|
||||
activation energy (<-) = 0.416516 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4475544 1.270947 F
|
||||
3 -49.2552351 1.404626 F
|
||||
4 -49.0850579 1.145302 F
|
||||
5 -49.2552347 1.404625 F
|
||||
6 -49.4475542 1.270946 F
|
||||
2 -49.4475584 1.270678 F
|
||||
3 -49.2552394 1.404552 F
|
||||
4 -49.0850565 1.145304 F
|
||||
5 -49.2552390 1.404551 F
|
||||
6 -49.4475582 1.270677 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -168,23 +168,23 @@
|
|||
|
||||
------------------------------ iteration 6 ------------------------------
|
||||
|
||||
tcpu = 39.0 self-consistency for image 2
|
||||
tcpu = 40.2 self-consistency for image 3
|
||||
tcpu = 41.9 self-consistency for image 4
|
||||
tcpu = 43.3 self-consistency for image 5
|
||||
tcpu = 44.9 self-consistency for image 6
|
||||
tcpu = 40.4 self-consistency for image 2
|
||||
tcpu = 41.6 self-consistency for image 3
|
||||
tcpu = 43.3 self-consistency for image 4
|
||||
tcpu = 44.8 self-consistency for image 5
|
||||
tcpu = 46.5 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.212475 eV
|
||||
activation energy (<-) = 0.212475 eV
|
||||
activation energy (->) = 0.212478 eV
|
||||
activation energy (<-) = 0.212478 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.3552172 2.334308 F
|
||||
3 -49.3494659 1.813192 F
|
||||
4 -49.2890980 0.273411 F
|
||||
5 -49.3494659 1.813186 F
|
||||
6 -49.3552170 2.334308 F
|
||||
2 -49.3551525 2.335098 F
|
||||
3 -49.3494653 1.813463 F
|
||||
4 -49.2890947 0.273486 F
|
||||
5 -49.3494653 1.813457 F
|
||||
6 -49.3551524 2.335098 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -194,23 +194,23 @@
|
|||
|
||||
------------------------------ iteration 7 ------------------------------
|
||||
|
||||
tcpu = 46.1 self-consistency for image 2
|
||||
tcpu = 47.3 self-consistency for image 3
|
||||
tcpu = 48.8 self-consistency for image 4
|
||||
tcpu = 50.2 self-consistency for image 5
|
||||
tcpu = 51.8 self-consistency for image 6
|
||||
tcpu = 47.7 self-consistency for image 2
|
||||
tcpu = 48.9 self-consistency for image 3
|
||||
tcpu = 50.5 self-consistency for image 4
|
||||
tcpu = 52.1 self-consistency for image 5
|
||||
tcpu = 53.7 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.309362 eV
|
||||
activation energy (<-) = 0.309362 eV
|
||||
activation energy (->) = 0.309381 eV
|
||||
activation energy (<-) = 0.309381 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4633349 0.843212 F
|
||||
3 -49.3388016 0.644505 F
|
||||
4 -49.1922108 0.868508 F
|
||||
5 -49.3388013 0.644505 F
|
||||
6 -49.4633349 0.843208 F
|
||||
2 -49.4633316 0.843328 F
|
||||
3 -49.3387910 0.644630 F
|
||||
4 -49.1921923 0.868570 F
|
||||
5 -49.3387906 0.644631 F
|
||||
6 -49.4633315 0.843324 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -220,23 +220,23 @@
|
|||
|
||||
------------------------------ iteration 8 ------------------------------
|
||||
|
||||
tcpu = 53.0 self-consistency for image 2
|
||||
tcpu = 54.2 self-consistency for image 3
|
||||
tcpu = 55.5 self-consistency for image 4
|
||||
tcpu = 56.7 self-consistency for image 5
|
||||
tcpu = 57.9 self-consistency for image 6
|
||||
tcpu = 54.9 self-consistency for image 2
|
||||
tcpu = 56.1 self-consistency for image 3
|
||||
tcpu = 57.4 self-consistency for image 4
|
||||
tcpu = 58.6 self-consistency for image 5
|
||||
tcpu = 59.9 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.258060 eV
|
||||
activation energy (<-) = 0.258060 eV
|
||||
activation energy (->) = 0.258071 eV
|
||||
activation energy (<-) = 0.258071 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4700505 0.152218 F
|
||||
3 -49.3626664 0.444259 F
|
||||
4 -49.2435132 0.651445 F
|
||||
5 -49.3626661 0.444260 F
|
||||
6 -49.4700504 0.152218 F
|
||||
2 -49.4700509 0.152278 F
|
||||
3 -49.3626618 0.444340 F
|
||||
4 -49.2435018 0.651613 F
|
||||
5 -49.3626616 0.444341 F
|
||||
6 -49.4700509 0.152278 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -246,23 +246,23 @@
|
|||
|
||||
------------------------------ iteration 9 ------------------------------
|
||||
|
||||
tcpu = 59.0 self-consistency for image 2
|
||||
tcpu = 60.2 self-consistency for image 3
|
||||
tcpu = 61.4 self-consistency for image 4
|
||||
tcpu = 62.6 self-consistency for image 5
|
||||
tcpu = 63.8 self-consistency for image 6
|
||||
tcpu = 61.1 self-consistency for image 2
|
||||
tcpu = 62.3 self-consistency for image 3
|
||||
tcpu = 63.5 self-consistency for image 4
|
||||
tcpu = 64.8 self-consistency for image 5
|
||||
tcpu = 65.9 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.223959 eV
|
||||
activation energy (<-) = 0.223959 eV
|
||||
activation energy (->) = 0.223961 eV
|
||||
activation energy (<-) = 0.223961 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4688397 0.343513 F
|
||||
3 -49.3763958 0.367314 F
|
||||
4 -49.2776137 0.412379 F
|
||||
5 -49.3763956 0.367314 F
|
||||
6 -49.4688397 0.343513 F
|
||||
2 -49.4688401 0.343507 F
|
||||
3 -49.3763959 0.367473 F
|
||||
4 -49.2776118 0.412430 F
|
||||
5 -49.3763957 0.367473 F
|
||||
6 -49.4688400 0.343507 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -272,11 +272,11 @@
|
|||
|
||||
------------------------------ iteration 10 ------------------------------
|
||||
|
||||
tcpu = 65.0 self-consistency for image 2
|
||||
tcpu = 66.2 self-consistency for image 3
|
||||
tcpu = 67.3 self-consistency for image 4
|
||||
tcpu = 68.3 self-consistency for image 5
|
||||
tcpu = 69.5 self-consistency for image 6
|
||||
tcpu = 67.1 self-consistency for image 2
|
||||
tcpu = 68.4 self-consistency for image 3
|
||||
tcpu = 69.6 self-consistency for image 4
|
||||
tcpu = 70.7 self-consistency for image 5
|
||||
tcpu = 72.0 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.219817 eV
|
||||
activation energy (<-) = 0.219817 eV
|
||||
|
|
@ -284,11 +284,11 @@
|
|||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4707570 0.170749 F
|
||||
3 -49.3718335 0.271376 F
|
||||
4 -49.2817565 0.369167 F
|
||||
5 -49.3718333 0.271376 F
|
||||
6 -49.4707570 0.170750 F
|
||||
2 -49.4707573 0.170868 F
|
||||
3 -49.3718318 0.271393 F
|
||||
4 -49.2817557 0.369191 F
|
||||
5 -49.3718316 0.271393 F
|
||||
6 -49.4707573 0.170869 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -298,23 +298,23 @@
|
|||
|
||||
------------------------------ iteration 11 ------------------------------
|
||||
|
||||
tcpu = 70.7 self-consistency for image 2
|
||||
tcpu = 72.0 self-consistency for image 3
|
||||
tcpu = 73.3 self-consistency for image 4
|
||||
tcpu = 74.4 self-consistency for image 5
|
||||
tcpu = 75.7 self-consistency for image 6
|
||||
tcpu = 73.2 self-consistency for image 2
|
||||
tcpu = 74.5 self-consistency for image 3
|
||||
tcpu = 75.9 self-consistency for image 4
|
||||
tcpu = 77.1 self-consistency for image 5
|
||||
tcpu = 78.4 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.213919 eV
|
||||
activation energy (<-) = 0.213919 eV
|
||||
activation energy (->) = 0.213922 eV
|
||||
activation energy (<-) = 0.213922 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4700779 0.049794 F
|
||||
3 -49.3706638 0.177873 F
|
||||
4 -49.2876536 0.295043 F
|
||||
5 -49.3706636 0.177873 F
|
||||
6 -49.4700779 0.049794 F
|
||||
2 -49.4700781 0.049783 F
|
||||
3 -49.3706623 0.177744 F
|
||||
4 -49.2876511 0.295077 F
|
||||
5 -49.3706621 0.177744 F
|
||||
6 -49.4700781 0.049784 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -324,11 +324,11 @@
|
|||
|
||||
------------------------------ iteration 12 ------------------------------
|
||||
|
||||
tcpu = 77.1 self-consistency for image 2
|
||||
tcpu = 78.2 self-consistency for image 3
|
||||
tcpu = 79.5 self-consistency for image 4
|
||||
tcpu = 80.6 self-consistency for image 5
|
||||
tcpu = 81.9 self-consistency for image 6
|
||||
tcpu = 79.7 self-consistency for image 2
|
||||
tcpu = 81.0 self-consistency for image 3
|
||||
tcpu = 82.3 self-consistency for image 4
|
||||
tcpu = 83.5 self-consistency for image 5
|
||||
tcpu = 84.9 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.205188 eV
|
||||
activation energy (<-) = 0.205188 eV
|
||||
|
|
@ -336,11 +336,11 @@
|
|||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4688513 0.140108 F
|
||||
3 -49.3705486 0.080794 F
|
||||
4 -49.2963854 0.094837 F
|
||||
5 -49.3705484 0.080794 F
|
||||
6 -49.4688512 0.140108 F
|
||||
2 -49.4688505 0.140192 F
|
||||
3 -49.3705467 0.080985 F
|
||||
4 -49.2963847 0.094892 F
|
||||
5 -49.3705465 0.080986 F
|
||||
6 -49.4688504 0.140192 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -350,11 +350,11 @@
|
|||
|
||||
------------------------------ iteration 13 ------------------------------
|
||||
|
||||
tcpu = 83.0 self-consistency for image 2
|
||||
tcpu = 84.0 self-consistency for image 3
|
||||
tcpu = 84.9 self-consistency for image 4
|
||||
tcpu = 86.1 self-consistency for image 5
|
||||
tcpu = 87.0 self-consistency for image 6
|
||||
tcpu = 86.1 self-consistency for image 2
|
||||
tcpu = 87.3 self-consistency for image 3
|
||||
tcpu = 88.5 self-consistency for image 4
|
||||
tcpu = 89.7 self-consistency for image 5
|
||||
tcpu = 90.9 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.204270 eV
|
||||
activation energy (<-) = 0.204270 eV
|
||||
|
|
@ -362,11 +362,11 @@
|
|||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4686052 0.044895 F
|
||||
3 -49.3702120 0.042205 F
|
||||
4 -49.2973029 0.015752 F
|
||||
5 -49.3702118 0.042205 F
|
||||
6 -49.4686052 0.044895 F
|
||||
2 -49.4686061 0.045031 F
|
||||
3 -49.3702119 0.042249 F
|
||||
4 -49.2973026 0.015844 F
|
||||
5 -49.3702117 0.042249 F
|
||||
6 -49.4686060 0.045031 F
|
||||
7 -49.5015730 0.010106 T
|
||||
|
||||
climbing image = 4
|
||||
|
|
@ -379,46 +379,47 @@
|
|||
|
||||
neb: convergence achieved in 13 iterations
|
||||
|
||||
PWSCF : 1m28.08s CPU time, 1m43.78s wall time
|
||||
PWSCF : 1m32.00s CPU time, 4m55.38s wall time
|
||||
|
||||
init_run : 11.49s CPU ( 67 calls, 0.171 s avg)
|
||||
electrons : 67.33s CPU ( 67 calls, 1.005 s avg)
|
||||
forces : 2.15s CPU ( 67 calls, 0.032 s avg)
|
||||
init_run : 12.14s CPU ( 67 calls, 0.181 s avg)
|
||||
electrons : 69.02s CPU ( 67 calls, 1.030 s avg)
|
||||
update_pot : 6.82s CPU ( 60 calls, 0.114 s avg)
|
||||
forces : 2.24s CPU ( 67 calls, 0.033 s avg)
|
||||
|
||||
|
||||
electrons : 67.33s CPU ( 67 calls, 1.005 s avg)
|
||||
c_bands : 12.72s CPU ( 558 calls, 0.023 s avg)
|
||||
sum_band : 11.43s CPU ( 558 calls, 0.020 s avg)
|
||||
v_of_rho : 37.19s CPU ( 685 calls, 0.054 s avg)
|
||||
v_h : 1.46s CPU ( 685 calls, 0.002 s avg)
|
||||
v_xc : 35.72s CPU ( 685 calls, 0.052 s avg)
|
||||
newd : 2.55s CPU ( 625 calls, 0.004 s avg)
|
||||
mix_rho : 0.74s CPU ( 558 calls, 0.001 s avg)
|
||||
electrons : 69.02s CPU ( 67 calls, 1.030 s avg)
|
||||
c_bands : 14.92s CPU ( 562 calls, 0.027 s avg)
|
||||
sum_band : 11.60s CPU ( 562 calls, 0.021 s avg)
|
||||
v_of_rho : 36.35s CPU ( 689 calls, 0.053 s avg)
|
||||
v_h : 1.39s CPU ( 689 calls, 0.002 s avg)
|
||||
v_xc : 34.96s CPU ( 689 calls, 0.051 s avg)
|
||||
newd : 2.53s CPU ( 629 calls, 0.004 s avg)
|
||||
mix_rho : 0.77s CPU ( 562 calls, 0.001 s avg)
|
||||
|
||||
c_bands : 12.72s CPU ( 558 calls, 0.023 s avg)
|
||||
init_us_2 : 0.17s CPU ( 2380 calls, 0.000 s avg)
|
||||
cegterg : 12.55s CPU ( 1116 calls, 0.011 s avg)
|
||||
c_bands : 14.92s CPU ( 562 calls, 0.027 s avg)
|
||||
init_us_2 : 0.22s CPU ( 2396 calls, 0.000 s avg)
|
||||
cegterg : 14.64s CPU ( 1124 calls, 0.013 s avg)
|
||||
|
||||
sum_band : 11.43s CPU ( 558 calls, 0.020 s avg)
|
||||
becsum : 0.00s CPU ( 1116 calls, 0.000 s avg)
|
||||
addusdens : 2.36s CPU ( 558 calls, 0.004 s avg)
|
||||
sum_band : 11.60s CPU ( 562 calls, 0.021 s avg)
|
||||
becsum : 0.00s CPU ( 1124 calls, 0.000 s avg)
|
||||
addusdens : 2.49s CPU ( 562 calls, 0.004 s avg)
|
||||
|
||||
cegterg : 12.55s CPU ( 1116 calls, 0.011 s avg)
|
||||
h_psi : 10.91s CPU ( 3200 calls, 0.003 s avg)
|
||||
g_psi : 0.16s CPU ( 2070 calls, 0.000 s avg)
|
||||
diaghg : 0.76s CPU ( 3066 calls, 0.000 s avg)
|
||||
update : 0.15s CPU ( 2070 calls, 0.000 s avg)
|
||||
last : 0.09s CPU ( 1236 calls, 0.000 s avg)
|
||||
cegterg : 14.64s CPU ( 1124 calls, 0.013 s avg)
|
||||
h_psi : 13.07s CPU ( 3215 calls, 0.004 s avg)
|
||||
g_psi : 0.11s CPU ( 2077 calls, 0.000 s avg)
|
||||
diaghg : 0.76s CPU ( 3081 calls, 0.000 s avg)
|
||||
update : 0.13s CPU ( 2077 calls, 0.000 s avg)
|
||||
last : 0.11s CPU ( 1244 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 10.91s CPU ( 3200 calls, 0.003 s avg)
|
||||
init : 0.03s CPU ( 3200 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.08s CPU ( 3200 calls, 0.000 s avg)
|
||||
s_psi : 0.12s CPU ( 3200 calls, 0.000 s avg)
|
||||
h_psi : 13.07s CPU ( 3215 calls, 0.004 s avg)
|
||||
init : 0.03s CPU ( 3215 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.05s CPU ( 3215 calls, 0.000 s avg)
|
||||
s_psi : 0.12s CPU ( 3215 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.01s CPU ( 1116 calls, 0.000 s avg)
|
||||
cft3 : 24.03s CPU ( 17828 calls, 0.001 s avg)
|
||||
cft3s : 13.72s CPU ( 22760 calls, 0.001 s avg)
|
||||
interpolate : 6.08s CPU ( 2366 calls, 0.003 s avg)
|
||||
davcio : 0.02s CPU ( 4606 calls, 0.000 s avg)
|
||||
ccalbec : 0.08s CPU ( 1124 calls, 0.000 s avg)
|
||||
cft3 : 23.63s CPU ( 17936 calls, 0.001 s avg)
|
||||
cft3s : 15.78s CPU ( 22894 calls, 0.001 s avg)
|
||||
interpolate : 6.01s CPU ( 2382 calls, 0.003 s avg)
|
||||
davcio : 0.08s CPU ( 4630 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,8 +1,7 @@
|
|||
RESTART INFORMATION
|
||||
13
|
||||
50
|
||||
0
|
||||
T
|
||||
13
|
||||
50
|
||||
0
|
||||
NUMBER OF IMAGES
|
||||
7
|
||||
ENERGIES, POSITIONS AND GRADIENTS
|
||||
|
|
@ -12,30 +11,30 @@ Image: 1
|
|||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
|
||||
1.557766760000 0.000000000000 0.000000000000 -0.000059601694 0.000000000000 0.000000000000 1 0 0
|
||||
Image: 2
|
||||
-1.8179378227
|
||||
-3.536467090815 0.000000000000 0.000000000000 0.002557421066 0.000000000000 0.000000000000
|
||||
-1.8179378544
|
||||
-3.536480666171 0.000000000000 0.000000000000 0.002554053357 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.577765951979 0.000000000000 0.000000000000 0.000587465057 0.000000000000 0.000000000000
|
||||
1.577771721543 0.000000000000 0.000000000000 0.000590674410 0.000000000000 0.000000000000
|
||||
Image: 3
|
||||
-1.8143219373
|
||||
-2.658048937123 0.000000000000 0.000000000000 0.004605089275 0.000000000000 0.000000000000
|
||||
-1.8143219345
|
||||
-2.658055179397 0.000000000000 0.000000000000 0.004598151324 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.666417762176 0.000000000000 0.000000000000 0.002783632701 0.000000000000 0.000000000000
|
||||
1.666429152863 0.000000000000 0.000000000000 0.002787079027 0.000000000000 0.000000000000
|
||||
Image: 4
|
||||
-1.8116425781
|
||||
-1.988841595133 0.000000000000 0.000000000000 -0.000306320926 0.000000000000 0.000000000000
|
||||
-1.8116425672
|
||||
-1.988859311604 0.000000000000 0.000000000000 -0.000308115036 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.988840362697 0.000000000000 0.000000000000 0.000306320926 0.000000000000 0.000000000000
|
||||
1.988858054856 0.000000000000 0.000000000000 0.000308115036 0.000000000000 0.000000000000
|
||||
Image: 5
|
||||
-1.8143219309
|
||||
-1.666418036695 0.000000000000 0.000000000000 -0.002783638782 0.000000000000 0.000000000000
|
||||
-1.8143219280
|
||||
-1.666429432876 0.000000000000 0.000000000000 -0.002787085226 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
2.658047705985 0.000000000000 0.000000000000 -0.004605087478 0.000000000000 0.000000000000
|
||||
2.658053923719 0.000000000000 0.000000000000 -0.004598149503 0.000000000000 0.000000000000
|
||||
Image: 6
|
||||
-1.8179378207
|
||||
-1.577765981654 0.000000000000 0.000000000000 -0.000587465803 0.000000000000 0.000000000000
|
||||
-1.8179378523
|
||||
-1.577771751617 0.000000000000 0.000000000000 -0.000590675089 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
3.536466296182 0.000000000000 0.000000000000 -0.002557424142 0.000000000000 0.000000000000
|
||||
3.536479855369 0.000000000000 0.000000000000 -0.002554056548 0.000000000000 0.000000000000
|
||||
Image: 7
|
||||
-1.8191493668
|
||||
-1.557766760000 0.000000000000 0.000000000000 0.000059658675 0.000000000000 0.000000000000
|
||||
|
|
|
|||
|
|
@ -5,29 +5,29 @@
|
|||
H 0.8243346691 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.8714177912 0.0000000000 0.0000000000
|
||||
H -1.8714249750 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8349177858 0.0000000000 0.0000000000
|
||||
H 0.8349208389 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.4065789227 0.0000000000 0.0000000000
|
||||
H -1.4065822260 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8818303034 0.0000000000 0.0000000000
|
||||
H 0.8818363311 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.0524496480 0.0000000000 0.0000000000
|
||||
H -1.0524590232 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.0524489959 0.0000000000 0.0000000000
|
||||
H 1.0524583581 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8818304487 0.0000000000 0.0000000000
|
||||
H -0.8818364793 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.4065782712 0.0000000000 0.0000000000
|
||||
H 1.4065815615 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8349178015 0.0000000000 0.0000000000
|
||||
H -0.8349208548 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.8714173707 0.0000000000 0.0000000000
|
||||
H 1.8714245459 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8243346691 0.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -11,34 +11,34 @@
|
|||
H 0.8243346691 0.0000000000 0.0000000000 0.0001122209 0.0000000000 0.0000000000
|
||||
PRIMCOORD 2
|
||||
3 1
|
||||
H -2.0130480895 0.0000000000 0.0000000000 -0.0031396524 0.0000000000 0.0000000000
|
||||
H -2.0131296422 0.0000000000 0.0000000000 -0.0031558706 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8297458573 0.0000000000 0.0000000000 -0.0001421624 0.0000000000 0.0000000000
|
||||
H 0.8297332311 0.0000000000 0.0000000000 -0.0001275062 0.0000000000 0.0000000000
|
||||
PRIMCOORD 3
|
||||
3 1
|
||||
H -1.6371376111 0.0000000000 0.0000000000 -0.0079084209 0.0000000000 0.0000000000
|
||||
H -1.6372710326 0.0000000000 0.0000000000 -0.0079101563 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8472694578 0.0000000000 0.0000000000 -0.0013056560 0.0000000000 0.0000000000
|
||||
H 0.8472617443 0.0000000000 0.0000000000 -0.0013066093 0.0000000000 0.0000000000
|
||||
PRIMCOORD 4
|
||||
3 1
|
||||
H -1.3237243387 0.0000000000 0.0000000000 -0.0083532660 0.0000000000 0.0000000000
|
||||
H -1.3238753786 0.0000000000 0.0000000000 -0.0083579375 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.9001145648 0.0000000000 0.0000000000 -0.0048086515 0.0000000000 0.0000000000
|
||||
H 0.9000970728 0.0000000000 0.0000000000 -0.0048240865 0.0000000000 0.0000000000
|
||||
PRIMCOORD 5
|
||||
3 1
|
||||
H -1.0747474601 0.0000000000 0.0000000000 -0.0007380766 0.0000000000 0.0000000000
|
||||
H -1.0748734317 0.0000000000 0.0000000000 -0.0007566531 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.0306146733 0.0000000000 0.0000000000 -0.0015437976 0.0000000000 0.0000000000
|
||||
H 1.0305158986 0.0000000000 0.0000000000 -0.0015420660 0.0000000000 0.0000000000
|
||||
PRIMCOORD 6
|
||||
3 1
|
||||
H -0.8858618690 0.0000000000 0.0000000000 0.0043709212 0.0000000000 0.0000000000
|
||||
H -0.8858857171 0.0000000000 0.0000000000 0.0043773591 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.3786490672 0.0000000000 0.0000000000 0.0087553819 0.0000000000 0.0000000000
|
||||
H 1.3785279016 0.0000000000 0.0000000000 0.0087987218 0.0000000000 0.0000000000
|
||||
PRIMCOORD 7
|
||||
3 1
|
||||
H -0.8347832245 0.0000000000 0.0000000000 0.0004037658 0.0000000000 0.0000000000
|
||||
H -0.8347868556 0.0000000000 0.0000000000 0.0004654843 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.8503221304 0.0000000000 0.0000000000 0.0051797029 0.0000000000 0.0000000000
|
||||
H 1.8502400499 0.0000000000 0.0000000000 0.0051110036 0.0000000000 0.0000000000
|
||||
PRIMCOORD 8
|
||||
3 1
|
||||
H -0.8243346691 0.0000000000 0.0000000000 -0.0001122105 0.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -1,8 +1,8 @@
|
|||
0.0000000000 0.0000000000 0.0100963661
|
||||
0.1433363454 0.0180067347 0.0009294294
|
||||
0.2769899111 0.0740176170 0.0329820748
|
||||
0.3898731529 0.1531285441 0.0260317130
|
||||
0.4897104039 0.2035845247 0.0417564283
|
||||
0.6303493748 0.1385191193 0.0482405697
|
||||
0.7988484610 0.0393908359 0.0280125436
|
||||
0.1433081177 0.0179997620 0.0009979720
|
||||
0.2769441034 0.0739886530 0.0331929904
|
||||
0.3898212230 0.1530921133 0.0263694803
|
||||
0.4896535154 0.2035778561 0.0414940396
|
||||
0.6303035818 0.1406506620 0.0356251435
|
||||
0.7988181757 0.0358403980 0.0090410986
|
||||
1.0000000000 0.0000000000 0.0100962294
|
||||
|
|
|
|||
|
|
@ -1,251 +1,251 @@
|
|||
0.0000000000 0.0000000000
|
||||
0.0040000000 0.0000151574
|
||||
0.0080000000 0.0000604994
|
||||
0.0120000000 0.0001358306
|
||||
0.0160000000 0.0002409556
|
||||
0.0200000000 0.0003756790
|
||||
0.0240000000 0.0005398054
|
||||
0.0280000000 0.0007331394
|
||||
0.0320000000 0.0009554857
|
||||
0.0360000000 0.0012066488
|
||||
0.0400000000 0.0014864334
|
||||
0.0440000000 0.0017946440
|
||||
0.0480000000 0.0021310853
|
||||
0.0520000000 0.0024955619
|
||||
0.0560000000 0.0028878784
|
||||
0.0600000000 0.0033078393
|
||||
0.0640000000 0.0037552494
|
||||
0.0680000000 0.0042299132
|
||||
0.0720000000 0.0047316354
|
||||
0.0760000000 0.0052602205
|
||||
0.0800000000 0.0058154731
|
||||
0.0840000000 0.0063971978
|
||||
0.0880000000 0.0070051994
|
||||
0.0920000000 0.0076392823
|
||||
0.0960000000 0.0082992512
|
||||
0.1000000000 0.0089849107
|
||||
0.1040000000 0.0096960654
|
||||
0.1080000000 0.0104325199
|
||||
0.1120000000 0.0111940789
|
||||
0.1160000000 0.0119805468
|
||||
0.1200000000 0.0127917284
|
||||
0.1240000000 0.0136274283
|
||||
0.1280000000 0.0144874510
|
||||
0.1320000000 0.0153716012
|
||||
0.1360000000 0.0162796835
|
||||
0.1400000000 0.0172115024
|
||||
0.1440000000 0.0181670735
|
||||
0.1480000000 0.0191561089
|
||||
0.1520000000 0.0201842343
|
||||
0.1560000000 0.0212518102
|
||||
0.1600000000 0.0223591970
|
||||
0.1640000000 0.0235067551
|
||||
0.1680000000 0.0246948450
|
||||
0.1720000000 0.0259238269
|
||||
0.1760000000 0.0271940615
|
||||
0.1800000000 0.0285059091
|
||||
0.1840000000 0.0298597301
|
||||
0.1880000000 0.0312558849
|
||||
0.1920000000 0.0326947340
|
||||
0.1960000000 0.0341766378
|
||||
0.2000000000 0.0357019567
|
||||
0.2040000000 0.0372710511
|
||||
0.2080000000 0.0388842814
|
||||
0.2120000000 0.0405420082
|
||||
0.2160000000 0.0422445917
|
||||
0.2200000000 0.0439923924
|
||||
0.2240000000 0.0457857708
|
||||
0.2280000000 0.0476250872
|
||||
0.2320000000 0.0495107021
|
||||
0.2360000000 0.0514429759
|
||||
0.2400000000 0.0534222690
|
||||
0.2440000000 0.0554489418
|
||||
0.2480000000 0.0575233548
|
||||
0.2520000000 0.0596458684
|
||||
0.2560000000 0.0618168430
|
||||
0.2600000000 0.0640366390
|
||||
0.2640000000 0.0663056168
|
||||
0.2680000000 0.0686241369
|
||||
0.2720000000 0.0709925597
|
||||
0.2760000000 0.0734112456
|
||||
0.2800000000 0.0758770068
|
||||
0.2840000000 0.0783806538
|
||||
0.2880000000 0.0809203263
|
||||
0.2920000000 0.0834945289
|
||||
0.2960000000 0.0861017659
|
||||
0.3000000000 0.0887405418
|
||||
0.3040000000 0.0914093611
|
||||
0.3080000000 0.0941067282
|
||||
0.3120000000 0.0968311477
|
||||
0.3160000000 0.0995811239
|
||||
0.3200000000 0.1023551614
|
||||
0.3240000000 0.1051517645
|
||||
0.3280000000 0.1079694378
|
||||
0.3320000000 0.1108066857
|
||||
0.3360000000 0.1136620127
|
||||
0.3400000000 0.1165339233
|
||||
0.3440000000 0.1194209218
|
||||
0.3480000000 0.1223215128
|
||||
0.3520000000 0.1252342007
|
||||
0.3560000000 0.1281574900
|
||||
0.3600000000 0.1310898852
|
||||
0.3640000000 0.1340298907
|
||||
0.3680000000 0.1369760109
|
||||
0.3720000000 0.1399267504
|
||||
0.3760000000 0.1428806136
|
||||
0.3800000000 0.1458361050
|
||||
0.3840000000 0.1487917290
|
||||
0.3880000000 0.1517459900
|
||||
0.3920000000 0.1546940045
|
||||
0.3960000000 0.1576146656
|
||||
0.4000000000 0.1604997608
|
||||
0.4040000000 0.1633435509
|
||||
0.4080000000 0.1661402963
|
||||
0.4120000000 0.1688842577
|
||||
0.4160000000 0.1715696956
|
||||
0.4200000000 0.1741908708
|
||||
0.4240000000 0.1767420436
|
||||
0.4280000000 0.1792174749
|
||||
0.4320000000 0.1816114251
|
||||
0.4360000000 0.1839181548
|
||||
0.4400000000 0.1861319247
|
||||
0.4440000000 0.1882469953
|
||||
0.4480000000 0.1902576272
|
||||
0.4520000000 0.1921580810
|
||||
0.4560000000 0.1939426173
|
||||
0.4600000000 0.1956054968
|
||||
0.4640000000 0.1971409799
|
||||
0.4680000000 0.1985433273
|
||||
0.4720000000 0.1998067996
|
||||
0.4760000000 0.2009256574
|
||||
0.4800000000 0.2018941612
|
||||
0.4840000000 0.2027065717
|
||||
0.4880000000 0.2033571494
|
||||
0.4920000000 0.2038353304
|
||||
0.4960000000 0.2041182058
|
||||
0.5000000000 0.2042085522
|
||||
0.5040000000 0.2041121911
|
||||
0.5080000000 0.2038349439
|
||||
0.5120000000 0.2033826321
|
||||
0.5160000000 0.2027610772
|
||||
0.5200000000 0.2019761005
|
||||
0.5240000000 0.2010335236
|
||||
0.5280000000 0.1999391678
|
||||
0.5320000000 0.1986988546
|
||||
0.5360000000 0.1973184055
|
||||
0.5400000000 0.1958036418
|
||||
0.5440000000 0.1941603852
|
||||
0.5480000000 0.1923944568
|
||||
0.5520000000 0.1905116784
|
||||
0.5560000000 0.1885178712
|
||||
0.5600000000 0.1864188567
|
||||
0.5640000000 0.1842204563
|
||||
0.5680000000 0.1819284916
|
||||
0.5720000000 0.1795487839
|
||||
0.5760000000 0.1770871547
|
||||
0.5800000000 0.1745494254
|
||||
0.5840000000 0.1719414175
|
||||
0.5880000000 0.1692689524
|
||||
0.5920000000 0.1665378516
|
||||
0.5960000000 0.1637539365
|
||||
0.6000000000 0.1609230286
|
||||
0.6040000000 0.1580509492
|
||||
0.6080000000 0.1551435199
|
||||
0.6120000000 0.1522065620
|
||||
0.6160000000 0.1492458971
|
||||
0.6200000000 0.1462673466
|
||||
0.6240000000 0.1432767319
|
||||
0.6280000000 0.1402798744
|
||||
0.6320000000 0.1372844050
|
||||
0.6360000000 0.1343101174
|
||||
0.6400000000 0.1313613867
|
||||
0.6440000000 0.1284386105
|
||||
0.6480000000 0.1255421866
|
||||
0.6520000000 0.1226725127
|
||||
0.6560000000 0.1198299864
|
||||
0.6600000000 0.1170150056
|
||||
0.6640000000 0.1142279678
|
||||
0.6680000000 0.1114692707
|
||||
0.6720000000 0.1087393122
|
||||
0.6760000000 0.1060384898
|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
0.8120000000 0.0343368688
|
||||
0.8160000000 0.0328704364
|
||||
0.8200000000 0.0314368841
|
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||||
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||||
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||||
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|
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|
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|
||||
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|
||||
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|
||||
0.9200000000 0.0061112998
|
||||
0.9240000000 0.0055118939
|
||||
0.9280000000 0.0049437730
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||||
0.9320000000 0.0044068781
|
||||
0.9360000000 0.0039011501
|
||||
0.9400000000 0.0034265299
|
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0.9440000000 0.0029829586
|
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0.9480000000 0.0025703769
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0.9560000000 0.0018379464
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0.9600000000 0.0015179794
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0.0240000000 0.0005356803
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0.0280000000 0.0007277128
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0.0320000000 0.0009486434
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0.0360000000 0.0011982998
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||||
0.0400000000 0.0014765097
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0.0440000000 0.0017831006
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||||
0.0480000000 0.0021179003
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0.0520000000 0.0024807362
|
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0.0560000000 0.0028714362
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0.0600000000 0.0032898277
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0.0640000000 0.0037357385
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0.0680000000 0.0042089961
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0.0720000000 0.0047094283
|
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0.0760000000 0.0052368625
|
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0.0800000000 0.0057911265
|
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0.0840000000 0.0063720479
|
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0.0880000000 0.0069794543
|
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0.0920000000 0.0076131734
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0.0960000000 0.0082730327
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||||
0.1000000000 0.0089588600
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||||
0.1040000000 0.0096704828
|
||||
0.1080000000 0.0104077288
|
||||
0.1120000000 0.0111704256
|
||||
0.1160000000 0.0119584009
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0.1200000000 0.0127714822
|
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0.1240000000 0.0136094972
|
||||
0.1280000000 0.0144722735
|
||||
0.1320000000 0.0153596389
|
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0.1360000000 0.0162714208
|
||||
0.1400000000 0.0172074469
|
||||
0.1440000000 0.0181677559
|
||||
0.1480000000 0.0191613703
|
||||
0.1520000000 0.0201934407
|
||||
0.1560000000 0.0212643608
|
||||
0.1600000000 0.0223745244
|
||||
0.1640000000 0.0235243252
|
||||
0.1680000000 0.0247141570
|
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0.1720000000 0.0259444135
|
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0.1760000000 0.0272154886
|
||||
0.1800000000 0.0285277760
|
||||
0.1840000000 0.0298816694
|
||||
0.1880000000 0.0312775627
|
||||
0.1920000000 0.0327158496
|
||||
0.1960000000 0.0341969238
|
||||
0.2000000000 0.0357211792
|
||||
0.2040000000 0.0372890094
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0.2080000000 0.0389008083
|
||||
0.2120000000 0.0405569696
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||||
0.2160000000 0.0422578871
|
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0.2200000000 0.0440039545
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0.2240000000 0.0457955657
|
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0.2280000000 0.0476331144
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0.2320000000 0.0495169943
|
||||
0.2360000000 0.0514475992
|
||||
0.2400000000 0.0534253229
|
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0.2440000000 0.0554505592
|
||||
0.2480000000 0.0575237017
|
||||
0.2520000000 0.0596451444
|
||||
0.2560000000 0.0618152809
|
||||
0.2600000000 0.0640345050
|
||||
0.2640000000 0.0663032105
|
||||
0.2680000000 0.0686217911
|
||||
0.2720000000 0.0709906406
|
||||
0.2760000000 0.0734101528
|
||||
0.2800000000 0.0758768346
|
||||
0.2840000000 0.0783810552
|
||||
0.2880000000 0.0809209966
|
||||
0.2920000000 0.0834951950
|
||||
0.2960000000 0.0861021861
|
||||
0.3000000000 0.0887405060
|
||||
0.3040000000 0.0914086904
|
||||
0.3080000000 0.0941052754
|
||||
0.3120000000 0.0968287968
|
||||
0.3160000000 0.0995777906
|
||||
0.3200000000 0.1023507926
|
||||
0.3240000000 0.1051463389
|
||||
0.3280000000 0.1079629653
|
||||
0.3320000000 0.1107992078
|
||||
0.3360000000 0.1136536022
|
||||
0.3400000000 0.1165246844
|
||||
0.3440000000 0.1194109905
|
||||
0.3480000000 0.1223110563
|
||||
0.3520000000 0.1252234177
|
||||
0.3560000000 0.1281466106
|
||||
0.3600000000 0.1310791710
|
||||
0.3640000000 0.1340196349
|
||||
0.3680000000 0.1369665380
|
||||
0.3720000000 0.1399184163
|
||||
0.3760000000 0.1428738058
|
||||
0.3800000000 0.1458312423
|
||||
0.3840000000 0.1487892618
|
||||
0.3880000000 0.1517464002
|
||||
0.3920000000 0.1546974665
|
||||
0.3960000000 0.1576205247
|
||||
0.4000000000 0.1605074273
|
||||
0.4040000000 0.1633524851
|
||||
0.4080000000 0.1661500087
|
||||
0.4120000000 0.1688943088
|
||||
0.4160000000 0.1715796962
|
||||
0.4200000000 0.1742004814
|
||||
0.4240000000 0.1767509752
|
||||
0.4280000000 0.1792254883
|
||||
0.4320000000 0.1816183313
|
||||
0.4360000000 0.1839238150
|
||||
0.4400000000 0.1861362499
|
||||
0.4440000000 0.1882499469
|
||||
0.4480000000 0.1902592166
|
||||
0.4520000000 0.1921583696
|
||||
0.4560000000 0.1939417167
|
||||
0.4600000000 0.1956035686
|
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0.4640000000 0.1971382358
|
||||
0.4680000000 0.1985400292
|
||||
0.4720000000 0.1998032594
|
||||
0.4760000000 0.2009222371
|
||||
0.4800000000 0.2018912729
|
||||
0.4840000000 0.2027046776
|
||||
0.4880000000 0.2033567619
|
||||
0.4920000000 0.2038384698
|
||||
0.4960000000 0.2041341487
|
||||
0.5000000000 0.2042470064
|
||||
0.5040000000 0.2041822325
|
||||
0.5080000000 0.2039450162
|
||||
0.5120000000 0.2035405471
|
||||
0.5160000000 0.2029740146
|
||||
0.5200000000 0.2022506081
|
||||
0.5240000000 0.2013755170
|
||||
0.5280000000 0.2003539308
|
||||
0.5320000000 0.1991910388
|
||||
0.5360000000 0.1978920306
|
||||
0.5400000000 0.1964620955
|
||||
0.5440000000 0.1949064230
|
||||
0.5480000000 0.1932302025
|
||||
0.5520000000 0.1914386234
|
||||
0.5560000000 0.1895368752
|
||||
0.5600000000 0.1875301473
|
||||
0.5640000000 0.1854236291
|
||||
0.5680000000 0.1832225100
|
||||
0.5720000000 0.1809319796
|
||||
0.5760000000 0.1785572271
|
||||
0.5800000000 0.1761034421
|
||||
0.5840000000 0.1735758139
|
||||
0.5880000000 0.1709795321
|
||||
0.5920000000 0.1683197860
|
||||
0.5960000000 0.1656017650
|
||||
0.6000000000 0.1628306586
|
||||
0.6040000000 0.1600116562
|
||||
0.6080000000 0.1571499473
|
||||
0.6120000000 0.1542507212
|
||||
0.6160000000 0.1513191675
|
||||
0.6200000000 0.1483604754
|
||||
0.6240000000 0.1453798345
|
||||
0.6280000000 0.1423824343
|
||||
0.6320000000 0.1393747362
|
||||
0.6360000000 0.1363711539
|
||||
0.6400000000 0.1333755759
|
||||
0.6440000000 0.1303893318
|
||||
0.6480000000 0.1274137510
|
||||
0.6520000000 0.1244501631
|
||||
0.6560000000 0.1214998975
|
||||
0.6600000000 0.1185642837
|
||||
0.6640000000 0.1156446511
|
||||
0.6680000000 0.1127423293
|
||||
0.6720000000 0.1098586478
|
||||
0.6760000000 0.1069949359
|
||||
0.6800000000 0.1041525232
|
||||
0.6840000000 0.1013327392
|
||||
0.6880000000 0.0985369134
|
||||
0.6920000000 0.0957663751
|
||||
0.6960000000 0.0930224540
|
||||
0.7000000000 0.0903064794
|
||||
0.7040000000 0.0876197809
|
||||
0.7080000000 0.0849636880
|
||||
0.7120000000 0.0823395300
|
||||
0.7160000000 0.0797486366
|
||||
0.7200000000 0.0771923371
|
||||
0.7240000000 0.0746719610
|
||||
0.7280000000 0.0721888379
|
||||
0.7320000000 0.0697442973
|
||||
0.7360000000 0.0673396685
|
||||
0.7400000000 0.0649762810
|
||||
0.7440000000 0.0626554644
|
||||
0.7480000000 0.0603785482
|
||||
0.7520000000 0.0581468617
|
||||
0.7560000000 0.0559617345
|
||||
0.7600000000 0.0538244961
|
||||
0.7640000000 0.0517364759
|
||||
0.7680000000 0.0496990035
|
||||
0.7720000000 0.0477134082
|
||||
0.7760000000 0.0457810196
|
||||
0.7800000000 0.0439031672
|
||||
0.7840000000 0.0420811803
|
||||
0.7880000000 0.0403163887
|
||||
0.7920000000 0.0386101215
|
||||
0.7960000000 0.0369637085
|
||||
0.8000000000 0.0353775089
|
||||
0.8040000000 0.0338366434
|
||||
0.8080000000 0.0323353851
|
||||
0.8120000000 0.0308733844
|
||||
0.8160000000 0.0294502915
|
||||
0.8200000000 0.0280657569
|
||||
0.8240000000 0.0267194308
|
||||
0.8280000000 0.0254109638
|
||||
0.8320000000 0.0241400060
|
||||
0.8360000000 0.0229062080
|
||||
0.8400000000 0.0217092199
|
||||
0.8440000000 0.0205486923
|
||||
0.8480000000 0.0194242754
|
||||
0.8520000000 0.0183356195
|
||||
0.8560000000 0.0172823751
|
||||
0.8600000000 0.0162641926
|
||||
0.8640000000 0.0152807222
|
||||
0.8680000000 0.0143316143
|
||||
0.8720000000 0.0134165192
|
||||
0.8760000000 0.0125350874
|
||||
0.8800000000 0.0116869692
|
||||
0.8840000000 0.0108718149
|
||||
0.8880000000 0.0100892749
|
||||
0.8920000000 0.0093389996
|
||||
0.8960000000 0.0086206392
|
||||
0.9000000000 0.0079338442
|
||||
0.9040000000 0.0072782649
|
||||
0.9080000000 0.0066535517
|
||||
0.9120000000 0.0060593550
|
||||
0.9160000000 0.0054953249
|
||||
0.9200000000 0.0049611121
|
||||
0.9240000000 0.0044563667
|
||||
0.9280000000 0.0039807391
|
||||
0.9320000000 0.0035338798
|
||||
0.9360000000 0.0031154390
|
||||
0.9400000000 0.0027250671
|
||||
0.9440000000 0.0023624145
|
||||
0.9480000000 0.0020271316
|
||||
0.9520000000 0.0017188685
|
||||
0.9560000000 0.0014372759
|
||||
0.9600000000 0.0011820039
|
||||
0.9640000000 0.0009527029
|
||||
0.9680000000 0.0007490234
|
||||
0.9720000000 0.0005706156
|
||||
0.9760000000 0.0004171299
|
||||
0.9800000000 0.0002882167
|
||||
0.9840000000 0.0001835263
|
||||
0.9880000000 0.0001027090
|
||||
0.9920000000 0.0000454153
|
||||
0.9960000000 0.0000112955
|
||||
1.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2 starts ...
|
||||
Today is 8Nov2006 at 3:48:46
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 31Jul2007 at 4: 7:53
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
|
|
@ -15,7 +15,7 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
reading file asymmetric_H2+H.path
|
||||
reading file 'asymmetric_H2+H.path'
|
||||
|
||||
|
||||
calculation = neb
|
||||
|
|
@ -39,26 +39,26 @@
|
|||
------------------------------ iteration 1 ------------------------------
|
||||
|
||||
tcpu = 0.0 self-consistency for image 1
|
||||
tcpu = 1.3 self-consistency for image 2
|
||||
tcpu = 2.8 self-consistency for image 3
|
||||
tcpu = 4.2 self-consistency for image 4
|
||||
tcpu = 5.8 self-consistency for image 5
|
||||
tcpu = 7.3 self-consistency for image 6
|
||||
tcpu = 8.7 self-consistency for image 7
|
||||
tcpu = 10.2 self-consistency for image 8
|
||||
tcpu = 1.4 self-consistency for image 2
|
||||
tcpu = 2.9 self-consistency for image 3
|
||||
tcpu = 4.4 self-consistency for image 4
|
||||
tcpu = 6.0 self-consistency for image 5
|
||||
tcpu = 7.7 self-consistency for image 6
|
||||
tcpu = 9.2 self-consistency for image 7
|
||||
tcpu = 10.8 self-consistency for image 8
|
||||
|
||||
activation energy (->) = 0.187381 eV
|
||||
activation energy (<-) = 0.187381 eV
|
||||
activation energy (->) = 0.187378 eV
|
||||
activation energy (<-) = 0.187378 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4774330 0.113699 F
|
||||
3 -49.4008053 0.049469 F
|
||||
4 -49.3141924 0.068204 F
|
||||
5 -49.3141924 0.192860 F
|
||||
6 -49.4008053 0.049468 F
|
||||
7 -49.4774330 0.113699 F
|
||||
2 -49.4774316 0.113485 F
|
||||
3 -49.4008042 0.049396 F
|
||||
4 -49.3141946 0.067727 F
|
||||
5 -49.3141946 0.192460 F
|
||||
6 -49.4008042 0.049394 F
|
||||
7 -49.4774316 0.113485 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.308 bohr
|
||||
|
|
@ -66,25 +66,25 @@
|
|||
|
||||
------------------------------ iteration 2 ------------------------------
|
||||
|
||||
tcpu = 11.6 self-consistency for image 2
|
||||
tcpu = 12.4 self-consistency for image 3
|
||||
tcpu = 13.1 self-consistency for image 4
|
||||
tcpu = 13.9 self-consistency for image 5
|
||||
tcpu = 14.9 self-consistency for image 6
|
||||
tcpu = 15.8 self-consistency for image 7
|
||||
tcpu = 12.2 self-consistency for image 2
|
||||
tcpu = 13.1 self-consistency for image 3
|
||||
tcpu = 13.9 self-consistency for image 4
|
||||
tcpu = 14.7 self-consistency for image 5
|
||||
tcpu = 15.8 self-consistency for image 6
|
||||
tcpu = 16.6 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.189152 eV
|
||||
activation energy (<-) = 0.189152 eV
|
||||
activation energy (->) = 0.189149 eV
|
||||
activation energy (<-) = 0.189149 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4769494 0.004148 F
|
||||
3 -49.4010863 0.082909 F
|
||||
4 -49.3139419 0.134443 F
|
||||
5 -49.3124211 0.194363 F
|
||||
6 -49.4010863 0.164550 F
|
||||
7 -49.4769494 0.004148 F
|
||||
2 -49.4769488 0.003957 F
|
||||
3 -49.4010818 0.082573 F
|
||||
4 -49.3139450 0.133987 F
|
||||
5 -49.3124238 0.194114 F
|
||||
6 -49.4010818 0.164264 F
|
||||
7 -49.4769488 0.003957 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.311 bohr
|
||||
|
|
@ -92,25 +92,25 @@
|
|||
|
||||
------------------------------ iteration 3 ------------------------------
|
||||
|
||||
tcpu = 16.5 self-consistency for image 2
|
||||
tcpu = 17.4 self-consistency for image 3
|
||||
tcpu = 18.2 self-consistency for image 4
|
||||
tcpu = 19.2 self-consistency for image 5
|
||||
tcpu = 20.2 self-consistency for image 6
|
||||
tcpu = 21.3 self-consistency for image 7
|
||||
tcpu = 17.4 self-consistency for image 2
|
||||
tcpu = 18.4 self-consistency for image 3
|
||||
tcpu = 19.4 self-consistency for image 4
|
||||
tcpu = 20.4 self-consistency for image 5
|
||||
tcpu = 21.6 self-consistency for image 6
|
||||
tcpu = 22.6 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.192029 eV
|
||||
activation energy (<-) = 0.192029 eV
|
||||
activation energy (->) = 0.192039 eV
|
||||
activation energy (<-) = 0.192039 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4769498 0.071858 F
|
||||
3 -49.3994708 0.180994 F
|
||||
4 -49.3163177 0.028981 F
|
||||
5 -49.3095436 0.183781 F
|
||||
6 -49.3977664 0.079852 F
|
||||
7 -49.4769498 0.157291 F
|
||||
2 -49.4769482 0.071777 F
|
||||
3 -49.3994657 0.181614 F
|
||||
4 -49.3163237 0.029045 F
|
||||
5 -49.3095338 0.183646 F
|
||||
6 -49.3977525 0.079641 F
|
||||
7 -49.4769482 0.157652 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.317 bohr
|
||||
|
|
@ -118,25 +118,25 @@
|
|||
|
||||
------------------------------ iteration 4 ------------------------------
|
||||
|
||||
tcpu = 22.2 self-consistency for image 2
|
||||
tcpu = 23.0 self-consistency for image 3
|
||||
tcpu = 23.9 self-consistency for image 4
|
||||
tcpu = 24.9 self-consistency for image 5
|
||||
tcpu = 26.0 self-consistency for image 6
|
||||
tcpu = 27.0 self-consistency for image 7
|
||||
tcpu = 23.6 self-consistency for image 2
|
||||
tcpu = 24.5 self-consistency for image 3
|
||||
tcpu = 25.4 self-consistency for image 4
|
||||
tcpu = 26.5 self-consistency for image 5
|
||||
tcpu = 27.8 self-consistency for image 6
|
||||
tcpu = 28.8 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.195381 eV
|
||||
activation energy (<-) = 0.195381 eV
|
||||
activation energy (->) = 0.195401 eV
|
||||
activation energy (<-) = 0.195401 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4766398 0.033795 F
|
||||
3 -49.4001015 0.210910 F
|
||||
4 -49.3182231 0.107468 F
|
||||
5 -49.3061922 0.152040 F
|
||||
6 -49.3941594 0.102731 F
|
||||
7 -49.4762674 0.194922 F
|
||||
2 -49.4766376 0.034201 F
|
||||
3 -49.4000995 0.211598 F
|
||||
4 -49.3182348 0.107680 F
|
||||
5 -49.3061716 0.152009 F
|
||||
6 -49.3941348 0.102652 F
|
||||
7 -49.4762632 0.195307 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.324 bohr
|
||||
|
|
@ -144,25 +144,25 @@
|
|||
|
||||
------------------------------ iteration 5 ------------------------------
|
||||
|
||||
tcpu = 27.9 self-consistency for image 2
|
||||
tcpu = 28.7 self-consistency for image 3
|
||||
tcpu = 29.7 self-consistency for image 4
|
||||
tcpu = 30.8 self-consistency for image 5
|
||||
tcpu = 32.1 self-consistency for image 6
|
||||
tcpu = 33.4 self-consistency for image 7
|
||||
tcpu = 29.8 self-consistency for image 2
|
||||
tcpu = 30.6 self-consistency for image 3
|
||||
tcpu = 31.6 self-consistency for image 4
|
||||
tcpu = 32.8 self-consistency for image 5
|
||||
tcpu = 34.1 self-consistency for image 6
|
||||
tcpu = 35.2 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.199599 eV
|
||||
activation energy (<-) = 0.199599 eV
|
||||
activation energy (->) = 0.199627 eV
|
||||
activation energy (<-) = 0.199627 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4765312 0.159575 F
|
||||
3 -49.4018002 0.256771 F
|
||||
4 -49.3215291 0.197831 F
|
||||
5 -49.3019744 0.086697 F
|
||||
6 -49.3881843 0.139760 F
|
||||
7 -49.4748128 0.208998 F
|
||||
2 -49.4765296 0.160335 F
|
||||
3 -49.4018063 0.257592 F
|
||||
4 -49.3215523 0.198521 F
|
||||
5 -49.3019461 0.086387 F
|
||||
6 -49.3881405 0.140191 F
|
||||
7 -49.4748033 0.209398 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.334 bohr
|
||||
|
|
@ -170,25 +170,25 @@
|
|||
|
||||
------------------------------ iteration 6 ------------------------------
|
||||
|
||||
tcpu = 34.5 self-consistency for image 2
|
||||
tcpu = 35.6 self-consistency for image 3
|
||||
tcpu = 36.7 self-consistency for image 4
|
||||
tcpu = 37.7 self-consistency for image 5
|
||||
tcpu = 39.2 self-consistency for image 6
|
||||
tcpu = 40.4 self-consistency for image 7
|
||||
tcpu = 36.2 self-consistency for image 2
|
||||
tcpu = 37.1 self-consistency for image 3
|
||||
tcpu = 38.2 self-consistency for image 4
|
||||
tcpu = 39.5 self-consistency for image 5
|
||||
tcpu = 41.0 self-consistency for image 6
|
||||
tcpu = 42.3 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.203630 eV
|
||||
activation energy (<-) = 0.203630 eV
|
||||
activation energy (->) = 0.203647 eV
|
||||
activation energy (<-) = 0.203647 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4769973 0.286563 F
|
||||
3 -49.4056952 0.281299 F
|
||||
4 -49.3270252 0.271805 F
|
||||
5 -49.2979426 0.091798 F
|
||||
6 -49.3792650 0.168248 F
|
||||
7 -49.4721286 0.172600 F
|
||||
2 -49.4769996 0.287127 F
|
||||
3 -49.4057147 0.281817 F
|
||||
4 -49.3270623 0.272041 F
|
||||
5 -49.2979264 0.091655 F
|
||||
6 -49.3792145 0.168358 F
|
||||
7 -49.4721146 0.172822 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.347 bohr
|
||||
|
|
@ -196,25 +196,25 @@
|
|||
|
||||
------------------------------ iteration 7 ------------------------------
|
||||
|
||||
tcpu = 41.6 self-consistency for image 2
|
||||
tcpu = 42.5 self-consistency for image 3
|
||||
tcpu = 43.8 self-consistency for image 4
|
||||
tcpu = 45.0 self-consistency for image 5
|
||||
tcpu = 46.4 self-consistency for image 6
|
||||
tcpu = 47.6 self-consistency for image 7
|
||||
tcpu = 43.4 self-consistency for image 2
|
||||
tcpu = 44.4 self-consistency for image 3
|
||||
tcpu = 45.7 self-consistency for image 4
|
||||
tcpu = 46.9 self-consistency for image 5
|
||||
tcpu = 48.4 self-consistency for image 6
|
||||
tcpu = 49.7 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.205849 eV
|
||||
activation energy (<-) = 0.205849 eV
|
||||
activation energy (->) = 0.205848 eV
|
||||
activation energy (<-) = 0.205848 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4784017 0.313813 F
|
||||
3 -49.4115607 0.303852 F
|
||||
4 -49.3348184 0.237381 F
|
||||
5 -49.2957242 0.131552 F
|
||||
6 -49.3690402 0.113564 F
|
||||
7 -49.4686409 0.113247 F
|
||||
2 -49.4784081 0.314097 F
|
||||
3 -49.4115917 0.304214 F
|
||||
4 -49.3348679 0.237408 F
|
||||
5 -49.2957250 0.131471 F
|
||||
6 -49.3689856 0.113474 F
|
||||
7 -49.4686239 0.113222 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.357 bohr
|
||||
|
|
@ -222,25 +222,25 @@
|
|||
|
||||
------------------------------ iteration 8 ------------------------------
|
||||
|
||||
tcpu = 48.8 self-consistency for image 2
|
||||
tcpu = 50.0 self-consistency for image 3
|
||||
tcpu = 51.2 self-consistency for image 4
|
||||
tcpu = 52.5 self-consistency for image 5
|
||||
tcpu = 53.9 self-consistency for image 6
|
||||
tcpu = 55.3 self-consistency for image 7
|
||||
tcpu = 50.9 self-consistency for image 2
|
||||
tcpu = 52.2 self-consistency for image 3
|
||||
tcpu = 53.5 self-consistency for image 4
|
||||
tcpu = 54.9 self-consistency for image 5
|
||||
tcpu = 56.4 self-consistency for image 6
|
||||
tcpu = 57.6 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.202940 eV
|
||||
activation energy (<-) = 0.202940 eV
|
||||
activation energy (->) = 0.202920 eV
|
||||
activation energy (<-) = 0.202920 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4827905 0.077709 F
|
||||
3 -49.4256718 0.231181 F
|
||||
4 -49.3517407 0.028747 F
|
||||
5 -49.2986326 0.193485 F
|
||||
6 -49.3524649 0.181495 F
|
||||
7 -49.4620054 0.015392 F
|
||||
2 -49.4827965 0.077676 F
|
||||
3 -49.4256980 0.230755 F
|
||||
4 -49.3517717 0.028444 F
|
||||
5 -49.2986532 0.193313 F
|
||||
6 -49.3524435 0.181633 F
|
||||
7 -49.4619971 0.015385 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.349 bohr
|
||||
|
|
@ -248,25 +248,25 @@
|
|||
|
||||
------------------------------ iteration 9 ------------------------------
|
||||
|
||||
tcpu = 56.5 self-consistency for image 2
|
||||
tcpu = 57.5 self-consistency for image 3
|
||||
tcpu = 58.7 self-consistency for image 4
|
||||
tcpu = 60.0 self-consistency for image 5
|
||||
tcpu = 61.2 self-consistency for image 6
|
||||
tcpu = 62.5 self-consistency for image 7
|
||||
tcpu = 58.9 self-consistency for image 2
|
||||
tcpu = 59.8 self-consistency for image 3
|
||||
tcpu = 61.1 self-consistency for image 4
|
||||
tcpu = 62.4 self-consistency for image 5
|
||||
tcpu = 63.8 self-consistency for image 6
|
||||
tcpu = 65.1 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.203302 eV
|
||||
activation energy (<-) = 0.203302 eV
|
||||
activation energy (->) = 0.203288 eV
|
||||
activation energy (<-) = 0.203288 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4817822 0.156606 F
|
||||
3 -49.4227980 0.118793 F
|
||||
4 -49.3461279 0.140138 F
|
||||
5 -49.2982707 0.102649 F
|
||||
6 -49.3598590 0.039691 F
|
||||
7 -49.4645554 0.031666 F
|
||||
2 -49.4817905 0.156512 F
|
||||
3 -49.4228320 0.118755 F
|
||||
4 -49.3461756 0.139891 F
|
||||
5 -49.2982846 0.102670 F
|
||||
6 -49.3598175 0.039636 F
|
||||
7 -49.4645397 0.031834 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.337 bohr
|
||||
|
|
@ -274,25 +274,25 @@
|
|||
|
||||
------------------------------ iteration 10 ------------------------------
|
||||
|
||||
tcpu = 63.6 self-consistency for image 2
|
||||
tcpu = 64.7 self-consistency for image 3
|
||||
tcpu = 65.7 self-consistency for image 4
|
||||
tcpu = 66.7 self-consistency for image 5
|
||||
tcpu = 67.7 self-consistency for image 6
|
||||
tcpu = 68.7 self-consistency for image 7
|
||||
tcpu = 66.3 self-consistency for image 2
|
||||
tcpu = 67.3 self-consistency for image 3
|
||||
tcpu = 68.2 self-consistency for image 4
|
||||
tcpu = 69.4 self-consistency for image 5
|
||||
tcpu = 70.5 self-consistency for image 6
|
||||
tcpu = 71.5 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.203089 eV
|
||||
activation energy (<-) = 0.203089 eV
|
||||
activation energy (->) = 0.203077 eV
|
||||
activation energy (<-) = 0.203077 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4823726 0.085985 F
|
||||
3 -49.4240211 0.138299 F
|
||||
4 -49.3475810 0.047476 F
|
||||
5 -49.2984839 0.073030 F
|
||||
6 -49.3602137 0.052445 F
|
||||
7 -49.4647025 0.029354 F
|
||||
2 -49.4823804 0.085905 F
|
||||
3 -49.4240545 0.138094 F
|
||||
4 -49.3476265 0.047347 F
|
||||
5 -49.2984964 0.073162 F
|
||||
6 -49.3601725 0.052549 F
|
||||
7 -49.4646878 0.029405 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.331 bohr
|
||||
|
|
@ -300,25 +300,25 @@
|
|||
|
||||
------------------------------ iteration 11 ------------------------------
|
||||
|
||||
tcpu = 69.7 self-consistency for image 2
|
||||
tcpu = 70.6 self-consistency for image 3
|
||||
tcpu = 71.8 self-consistency for image 4
|
||||
tcpu = 73.0 self-consistency for image 5
|
||||
tcpu = 74.0 self-consistency for image 6
|
||||
tcpu = 75.1 self-consistency for image 7
|
||||
tcpu = 72.4 self-consistency for image 2
|
||||
tcpu = 73.4 self-consistency for image 3
|
||||
tcpu = 74.5 self-consistency for image 4
|
||||
tcpu = 75.5 self-consistency for image 5
|
||||
tcpu = 76.8 self-consistency for image 6
|
||||
tcpu = 78.0 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.203347 eV
|
||||
activation energy (<-) = 0.203347 eV
|
||||
activation energy (->) = 0.203338 eV
|
||||
activation energy (<-) = 0.203338 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4831644 0.076824 F
|
||||
3 -49.4272604 0.051031 F
|
||||
4 -49.3484282 0.030903 F
|
||||
5 -49.2982255 0.046424 F
|
||||
6 -49.3620044 0.035096 F
|
||||
7 -49.4652655 0.040370 F
|
||||
2 -49.4831719 0.076674 F
|
||||
3 -49.4272893 0.050873 F
|
||||
4 -49.3484710 0.030980 F
|
||||
5 -49.2982346 0.046434 F
|
||||
6 -49.3619692 0.035192 F
|
||||
7 -49.4652522 0.040451 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.321 bohr
|
||||
|
|
@ -326,25 +326,25 @@
|
|||
|
||||
------------------------------ iteration 12 ------------------------------
|
||||
|
||||
tcpu = 75.9 self-consistency for image 2
|
||||
tcpu = 76.7 self-consistency for image 3
|
||||
tcpu = 77.6 self-consistency for image 4
|
||||
tcpu = 78.5 self-consistency for image 5
|
||||
tcpu = 79.6 self-consistency for image 6
|
||||
tcpu = 80.6 self-consistency for image 7
|
||||
tcpu = 79.0 self-consistency for image 2
|
||||
tcpu = 79.8 self-consistency for image 3
|
||||
tcpu = 80.8 self-consistency for image 4
|
||||
tcpu = 81.8 self-consistency for image 5
|
||||
tcpu = 83.0 self-consistency for image 6
|
||||
tcpu = 84.0 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.203574 eV
|
||||
activation energy (<-) = 0.203574 eV
|
||||
activation energy (->) = 0.203568 eV
|
||||
activation energy (<-) = 0.203568 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4837671 0.049753 F
|
||||
3 -49.4275275 0.035155 F
|
||||
4 -49.3492850 0.087759 F
|
||||
5 -49.2979992 0.050317 F
|
||||
6 -49.3628820 0.039840 F
|
||||
7 -49.4657069 0.021708 F
|
||||
2 -49.4837756 0.049961 F
|
||||
3 -49.4275608 0.034962 F
|
||||
4 -49.3493243 0.088482 F
|
||||
5 -49.2980053 0.050728 F
|
||||
6 -49.3628529 0.039927 F
|
||||
7 -49.4656963 0.021692 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.319 bohr
|
||||
|
|
@ -352,25 +352,25 @@
|
|||
|
||||
------------------------------ iteration 13 ------------------------------
|
||||
|
||||
tcpu = 81.4 self-consistency for image 2
|
||||
tcpu = 82.3 self-consistency for image 3
|
||||
tcpu = 82.9 self-consistency for image 4
|
||||
tcpu = 83.7 self-consistency for image 5
|
||||
tcpu = 84.6 self-consistency for image 6
|
||||
tcpu = 85.2 self-consistency for image 7
|
||||
tcpu = 84.9 self-consistency for image 2
|
||||
tcpu = 85.8 self-consistency for image 3
|
||||
tcpu = 86.6 self-consistency for image 4
|
||||
tcpu = 87.5 self-consistency for image 5
|
||||
tcpu = 88.4 self-consistency for image 6
|
||||
tcpu = 89.0 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.203585 eV
|
||||
activation energy (<-) = 0.203585 eV
|
||||
activation energy (->) = 0.203578 eV
|
||||
activation energy (<-) = 0.203578 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010096 T
|
||||
2 -49.4835663 0.000929 F
|
||||
3 -49.4275554 0.032982 F
|
||||
4 -49.3484445 0.026032 F
|
||||
5 -49.2979885 0.041756 F
|
||||
6 -49.3630539 0.048241 F
|
||||
7 -49.4621822 0.028013 F
|
||||
2 -49.4835732 0.000998 F
|
||||
3 -49.4275844 0.033193 F
|
||||
4 -49.3484809 0.026369 F
|
||||
5 -49.2979952 0.041494 F
|
||||
6 -49.3609223 0.035625 F
|
||||
7 -49.4657326 0.009041 F
|
||||
8 -49.5015730 0.010096 T
|
||||
|
||||
path length = 5.321 bohr
|
||||
|
|
@ -381,46 +381,47 @@
|
|||
|
||||
neb: convergence achieved in 13 iterations
|
||||
|
||||
PWSCF : 1m25.62s CPU time, 1m39.78s wall time
|
||||
PWSCF : 1m29.68s CPU time, 4m38.19s wall time
|
||||
|
||||
init_run : 13.47s CPU ( 80 calls, 0.168 s avg)
|
||||
electrons : 60.99s CPU ( 80 calls, 0.762 s avg)
|
||||
forces : 2.57s CPU ( 80 calls, 0.032 s avg)
|
||||
init_run : 16.66s CPU ( 80 calls, 0.208 s avg)
|
||||
electrons : 59.75s CPU ( 80 calls, 0.747 s avg)
|
||||
update_pot : 8.38s CPU ( 72 calls, 0.116 s avg)
|
||||
forces : 2.73s CPU ( 80 calls, 0.034 s avg)
|
||||
|
||||
|
||||
electrons : 60.99s CPU ( 80 calls, 0.762 s avg)
|
||||
c_bands : 11.75s CPU ( 525 calls, 0.022 s avg)
|
||||
sum_band : 10.73s CPU ( 525 calls, 0.020 s avg)
|
||||
v_of_rho : 35.36s CPU ( 653 calls, 0.054 s avg)
|
||||
v_h : 1.14s CPU ( 653 calls, 0.002 s avg)
|
||||
v_xc : 34.22s CPU ( 653 calls, 0.052 s avg)
|
||||
newd : 2.03s CPU ( 581 calls, 0.003 s avg)
|
||||
mix_rho : 0.41s CPU ( 525 calls, 0.001 s avg)
|
||||
electrons : 59.75s CPU ( 80 calls, 0.747 s avg)
|
||||
c_bands : 11.39s CPU ( 517 calls, 0.022 s avg)
|
||||
sum_band : 10.54s CPU ( 517 calls, 0.020 s avg)
|
||||
v_of_rho : 34.76s CPU ( 646 calls, 0.054 s avg)
|
||||
v_h : 1.20s CPU ( 646 calls, 0.002 s avg)
|
||||
v_xc : 33.56s CPU ( 646 calls, 0.052 s avg)
|
||||
newd : 2.17s CPU ( 574 calls, 0.004 s avg)
|
||||
mix_rho : 0.48s CPU ( 517 calls, 0.001 s avg)
|
||||
|
||||
c_bands : 11.75s CPU ( 525 calls, 0.022 s avg)
|
||||
init_us_2 : 0.22s CPU ( 2276 calls, 0.000 s avg)
|
||||
cegterg : 11.57s CPU ( 1050 calls, 0.011 s avg)
|
||||
c_bands : 11.39s CPU ( 517 calls, 0.022 s avg)
|
||||
init_us_2 : 0.15s CPU ( 2244 calls, 0.000 s avg)
|
||||
cegterg : 11.30s CPU ( 1034 calls, 0.011 s avg)
|
||||
|
||||
sum_band : 10.73s CPU ( 525 calls, 0.020 s avg)
|
||||
becsum : 0.02s CPU ( 1050 calls, 0.000 s avg)
|
||||
addusdens : 2.60s CPU ( 525 calls, 0.005 s avg)
|
||||
sum_band : 10.54s CPU ( 517 calls, 0.020 s avg)
|
||||
becsum : 0.00s CPU ( 1034 calls, 0.000 s avg)
|
||||
addusdens : 2.23s CPU ( 517 calls, 0.004 s avg)
|
||||
|
||||
cegterg : 11.57s CPU ( 1050 calls, 0.011 s avg)
|
||||
h_psi : 10.21s CPU ( 2918 calls, 0.003 s avg)
|
||||
g_psi : 0.10s CPU ( 1852 calls, 0.000 s avg)
|
||||
diaghg : 0.69s CPU ( 2710 calls, 0.000 s avg)
|
||||
update : 0.11s CPU ( 1852 calls, 0.000 s avg)
|
||||
last : 0.08s CPU ( 1150 calls, 0.000 s avg)
|
||||
cegterg : 11.30s CPU ( 1034 calls, 0.011 s avg)
|
||||
h_psi : 9.89s CPU ( 2878 calls, 0.003 s avg)
|
||||
g_psi : 0.11s CPU ( 1828 calls, 0.000 s avg)
|
||||
diaghg : 0.65s CPU ( 2672 calls, 0.000 s avg)
|
||||
update : 0.18s CPU ( 1828 calls, 0.000 s avg)
|
||||
last : 0.02s CPU ( 1134 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 10.21s CPU ( 2918 calls, 0.003 s avg)
|
||||
init : 0.09s CPU ( 2918 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.02s CPU ( 2918 calls, 0.000 s avg)
|
||||
s_psi : 0.04s CPU ( 2918 calls, 0.000 s avg)
|
||||
h_psi : 9.89s CPU ( 2878 calls, 0.003 s avg)
|
||||
init : 0.04s CPU ( 2878 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.08s CPU ( 2878 calls, 0.000 s avg)
|
||||
s_psi : 0.13s CPU ( 2878 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.04s CPU ( 1050 calls, 0.000 s avg)
|
||||
cft3 : 22.61s CPU ( 16975 calls, 0.001 s avg)
|
||||
cft3s : 13.46s CPU ( 21168 calls, 0.001 s avg)
|
||||
interpolate : 5.59s CPU ( 2212 calls, 0.003 s avg)
|
||||
davcio : 0.03s CPU ( 4658 calls, 0.000 s avg)
|
||||
ccalbec : 0.03s CPU ( 1034 calls, 0.000 s avg)
|
||||
cft3 : 22.16s CPU ( 16780 calls, 0.001 s avg)
|
||||
cft3s : 12.68s CPU ( 20876 calls, 0.001 s avg)
|
||||
interpolate : 5.70s CPU ( 2182 calls, 0.003 s avg)
|
||||
davcio : 0.02s CPU ( 4610 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,8 +1,7 @@
|
|||
RESTART INFORMATION
|
||||
13
|
||||
50
|
||||
0
|
||||
T
|
||||
13
|
||||
50
|
||||
0
|
||||
NUMBER OF IMAGES
|
||||
8
|
||||
ENERGIES, POSITIONS AND GRADIENTS
|
||||
|
|
@ -12,35 +11,35 @@ Image: 1
|
|||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
|
||||
1.557766760000 0.000000000000 0.000000000000 -0.000059384740 0.000000000000 0.000000000000 1 0 0
|
||||
Image: 2
|
||||
-1.8184876316
|
||||
-3.804109565657 0.000000000000 0.000000000000 0.001661432510 0.000000000000 0.000000000000
|
||||
-1.8184878879
|
||||
-3.804263677808 0.000000000000 0.000000000000 0.001670014805 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.567992423696 0.000000000000 0.000000000000 0.000075229123 0.000000000000 0.000000000000
|
||||
1.567968563628 0.000000000000 0.000000000000 0.000067473385 0.000000000000 0.000000000000
|
||||
Image: 3
|
||||
-1.8164292695
|
||||
-3.093741713906 0.000000000000 0.000000000000 0.004184956130 0.000000000000 0.000000000000
|
||||
-1.8164303339
|
||||
-3.093993843983 0.000000000000 0.000000000000 0.004185874440 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.601107229327 0.000000000000 0.000000000000 0.000690923400 0.000000000000 0.000000000000
|
||||
1.601092652972 0.000000000000 0.000000000000 0.000691427857 0.000000000000 0.000000000000
|
||||
Image: 4
|
||||
-1.8135219964
|
||||
-2.501476465082 0.000000000000 0.000000000000 0.004420358023 0.000000000000 0.000000000000
|
||||
-1.8135233352
|
||||
-2.501761889132 0.000000000000 0.000000000000 0.004422830049 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.700970008655 0.000000000000 0.000000000000 0.002544628777 0.000000000000 0.000000000000
|
||||
1.700936953443 0.000000000000 0.000000000000 0.002552796656 0.000000000000 0.000000000000
|
||||
Image: 5
|
||||
-1.8116677732
|
||||
-2.030978353149 0.000000000000 0.000000000000 0.000390573310 0.000000000000 0.000000000000
|
||||
-1.8116680183
|
||||
-2.031216404880 0.000000000000 0.000000000000 0.000400403600 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.947579472998 0.000000000000 0.000000000000 0.000816942483 0.000000000000 0.000000000000
|
||||
1.947392815803 0.000000000000 0.000000000000 0.000816026198 0.000000000000 0.000000000000
|
||||
Image: 6
|
||||
-1.8140588829
|
||||
-1.674036316934 0.000000000000 0.000000000000 -0.002312991868 0.000000000000 0.000000000000
|
||||
-1.8139805501
|
||||
-1.674081383394 0.000000000000 0.000000000000 -0.002316398653 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
2.605269159493 0.000000000000 0.000000000000 -0.004633148576 0.000000000000 0.000000000000
|
||||
2.605040189743 0.000000000000 0.000000000000 -0.004656083059 0.000000000000 0.000000000000
|
||||
Image: 7
|
||||
-1.8177017804
|
||||
-1.577511668006 0.000000000000 0.000000000000 -0.000213663678 0.000000000000 0.000000000000
|
||||
-1.8178322565
|
||||
-1.577518529893 0.000000000000 0.000000000000 -0.000246323695 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
3.496602069523 0.000000000000 0.000000000000 -0.002740980737 0.000000000000 0.000000000000
|
||||
3.496446959726 0.000000000000 0.000000000000 -0.002704626640 0.000000000000 0.000000000000
|
||||
Image: 8
|
||||
-1.8191493670
|
||||
-1.557766760000 0.000000000000 0.000000000000 0.000059379237 0.000000000000 0.000000000000
|
||||
|
|
|
|||
|
|
@ -5,34 +5,34 @@
|
|||
H 0.8243346691 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -2.0130480895 0.0000000000 0.0000000000
|
||||
H -2.0131296422 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8297458573 0.0000000000 0.0000000000
|
||||
H 0.8297332311 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.6371376111 0.0000000000 0.0000000000
|
||||
H -1.6372710326 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8472694578 0.0000000000 0.0000000000
|
||||
H 0.8472617443 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.3237243387 0.0000000000 0.0000000000
|
||||
H -1.3238753786 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.9001145648 0.0000000000 0.0000000000
|
||||
H 0.9000970728 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.0747474601 0.0000000000 0.0000000000
|
||||
H -1.0748734317 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.0306146733 0.0000000000 0.0000000000
|
||||
H 1.0305158986 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8858618690 0.0000000000 0.0000000000
|
||||
H -0.8858857171 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.3786490672 0.0000000000 0.0000000000
|
||||
H 1.3785279016 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8347832245 0.0000000000 0.0000000000
|
||||
H -0.8347868556 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.8503221304 0.0000000000 0.0000000000
|
||||
H 1.8502400499 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8243346691 0.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -11,34 +11,34 @@
|
|||
H 0.8243346691 0.0000000000 0.0000000000 0.0001126309 0.0000000000 0.0000000000
|
||||
PRIMCOORD 2
|
||||
3 1
|
||||
H -1.9466271869 0.0000000000 0.0000000000 -0.0038287042 0.0000000000 0.0000000000
|
||||
H -1.9466132769 0.0000000000 0.0000000000 -0.0038288009 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8313552294 0.0000000000 0.0000000000 -0.0000799241 0.0000000000 0.0000000000
|
||||
H 0.8313678495 0.0000000000 0.0000000000 -0.0000885760 0.0000000000 0.0000000000
|
||||
PRIMCOORD 3
|
||||
3 1
|
||||
H -1.5246395620 0.0000000000 0.0000000000 -0.0086289038 0.0000000000 0.0000000000
|
||||
H -1.5246351124 0.0000000000 0.0000000000 -0.0086290260 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8621581118 0.0000000000 0.0000000000 -0.0042445172 0.0000000000 0.0000000000
|
||||
H 0.8621583050 0.0000000000 0.0000000000 -0.0042442449 0.0000000000 0.0000000000
|
||||
PRIMCOORD 4
|
||||
3 1
|
||||
H -1.1901646713 0.0000000000 0.0000000000 -0.0042081931 0.0000000000 0.0000000000
|
||||
H -1.1901340945 0.0000000000 0.0000000000 -0.0042160293 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.9598870443 0.0000000000 0.0000000000 -0.0070724666 0.0000000000 0.0000000000
|
||||
H 0.9598571127 0.0000000000 0.0000000000 -0.0070571503 0.0000000000 0.0000000000
|
||||
PRIMCOORD 5
|
||||
3 1
|
||||
H -0.9598870682 0.0000000000 0.0000000000 0.0070724634 0.0000000000 0.0000000000
|
||||
H -0.9598571361 0.0000000000 0.0000000000 0.0070571470 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.1901646113 0.0000000000 0.0000000000 0.0042081920 0.0000000000 0.0000000000
|
||||
H 1.1901340360 0.0000000000 0.0000000000 0.0042160284 0.0000000000 0.0000000000
|
||||
PRIMCOORD 6
|
||||
3 1
|
||||
H -0.8621581149 0.0000000000 0.0000000000 0.0042445153 0.0000000000 0.0000000000
|
||||
H -0.8621583079 0.0000000000 0.0000000000 0.0042442428 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.5246395114 0.0000000000 0.0000000000 0.0086289043 0.0000000000 0.0000000000
|
||||
H 1.5246350607 0.0000000000 0.0000000000 0.0086290265 0.0000000000 0.0000000000
|
||||
PRIMCOORD 7
|
||||
3 1
|
||||
H -0.8313552216 0.0000000000 0.0000000000 0.0000799168 0.0000000000 0.0000000000
|
||||
H -0.8313678608 0.0000000000 0.0000000000 0.0000885839 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.9466271540 0.0000000000 0.0000000000 0.0038287051 0.0000000000 0.0000000000
|
||||
H 1.9466132421 0.0000000000 0.0000000000 0.0038288016 0.0000000000 0.0000000000
|
||||
PRIMCOORD 8
|
||||
3 1
|
||||
H -0.8243346691 0.0000000000 0.0000000000 -0.0001126620 0.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -1,8 +1,8 @@
|
|||
0.0000000000 0.0000000000 0.0100884006
|
||||
0.1673355622 0.0241399199 0.1136515063
|
||||
0.3179708124 0.1007676793 0.0493200335
|
||||
0.4420291438 0.1873806487 0.0678547084
|
||||
0.5579708327 0.1873806598 0.0678544659
|
||||
0.6820291693 0.1007676916 0.0493199803
|
||||
0.8326644261 0.0241399232 0.1136514789
|
||||
0.1673382061 0.0241413380 0.1134348531
|
||||
0.3179676373 0.1007687490 0.0492444162
|
||||
0.4420301292 0.1873783758 0.0673600639
|
||||
0.5579698482 0.1873783866 0.0673598403
|
||||
0.6820323444 0.1007687615 0.0492443601
|
||||
0.8326617815 0.0241413415 0.1134348121
|
||||
1.0000000000 0.0000000000 0.0100928650
|
||||
|
|
|
|||
|
|
@ -1,251 +1,251 @@
|
|||
0.0000000000 0.0000000000
|
||||
0.0040000000 0.0000134405
|
||||
0.0080000000 0.0000537965
|
||||
0.0120000000 0.0001211199
|
||||
0.0160000000 0.0002154626
|
||||
0.0200000000 0.0003368765
|
||||
0.0240000000 0.0004854136
|
||||
0.0280000000 0.0006611256
|
||||
0.0320000000 0.0008640646
|
||||
0.0360000000 0.0010942824
|
||||
0.0400000000 0.0013518308
|
||||
0.0440000000 0.0016367619
|
||||
0.0480000000 0.0019491274
|
||||
0.0520000000 0.0022889794
|
||||
0.0560000000 0.0026563696
|
||||
0.0600000000 0.0030513500
|
||||
0.0640000000 0.0034739724
|
||||
0.0680000000 0.0039242889
|
||||
0.0720000000 0.0044023512
|
||||
0.0760000000 0.0049082113
|
||||
0.0800000000 0.0054419210
|
||||
0.0840000000 0.0060035324
|
||||
0.0880000000 0.0065930971
|
||||
0.0920000000 0.0072106672
|
||||
0.0960000000 0.0078562946
|
||||
0.1000000000 0.0085300311
|
||||
0.1040000000 0.0092319287
|
||||
0.1080000000 0.0099620392
|
||||
0.1120000000 0.0107204145
|
||||
0.1160000000 0.0115071066
|
||||
0.1200000000 0.0123221673
|
||||
0.1240000000 0.0131656485
|
||||
0.1280000000 0.0140376022
|
||||
0.1320000000 0.0149380802
|
||||
0.1360000000 0.0158671343
|
||||
0.1400000000 0.0168248166
|
||||
0.1440000000 0.0178111790
|
||||
0.1480000000 0.0188262732
|
||||
0.1520000000 0.0198701512
|
||||
0.1560000000 0.0209428649
|
||||
0.1600000000 0.0220444662
|
||||
0.1640000000 0.0231750070
|
||||
0.1680000000 0.0243347759
|
||||
0.1720000000 0.0255347609
|
||||
0.1760000000 0.0267809162
|
||||
0.1800000000 0.0280732241
|
||||
0.1840000000 0.0294116668
|
||||
0.1880000000 0.0307962267
|
||||
0.1920000000 0.0322268862
|
||||
0.1960000000 0.0337036275
|
||||
0.2000000000 0.0352264330
|
||||
0.2040000000 0.0367952849
|
||||
0.2080000000 0.0384101657
|
||||
0.2120000000 0.0400710577
|
||||
0.2160000000 0.0417779431
|
||||
0.2200000000 0.0435308043
|
||||
0.2240000000 0.0453296236
|
||||
0.2280000000 0.0471743833
|
||||
0.2320000000 0.0490650658
|
||||
0.2360000000 0.0510016534
|
||||
0.2400000000 0.0529841284
|
||||
0.2440000000 0.0550124731
|
||||
0.2480000000 0.0570866698
|
||||
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|
||||
0.9520000000 0.0019487128
|
||||
0.9560000000 0.0016364003
|
||||
0.9600000000 0.0013515211
|
||||
0.9640000000 0.0010940227
|
||||
0.9680000000 0.0008638524
|
||||
0.9720000000 0.0006609578
|
||||
0.9760000000 0.0004852864
|
||||
0.9800000000 0.0003367855
|
||||
0.9840000000 0.0002154025
|
||||
0.9880000000 0.0001210851
|
||||
0.9920000000 0.0000537805
|
||||
0.9960000000 0.0000134363
|
||||
1.0000000000 0.0000000000
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2 starts ...
|
||||
Today is 8Nov2006 at 3:46:40
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 31Jul2007 at 4: 1:30
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
|
|
@ -37,13 +37,13 @@
|
|||
------------------------------ iteration 1 ------------------------------
|
||||
|
||||
tcpu = 0.0 self-consistency for image 1
|
||||
tcpu = 1.3 self-consistency for image 2
|
||||
tcpu = 2.8 self-consistency for image 3
|
||||
tcpu = 4.4 self-consistency for image 4
|
||||
tcpu = 6.0 self-consistency for image 5
|
||||
tcpu = 7.5 self-consistency for image 6
|
||||
tcpu = 9.1 self-consistency for image 7
|
||||
tcpu = 10.4 self-consistency for image 8
|
||||
tcpu = 1.4 self-consistency for image 2
|
||||
tcpu = 2.9 self-consistency for image 3
|
||||
tcpu = 4.6 self-consistency for image 4
|
||||
tcpu = 6.3 self-consistency for image 5
|
||||
tcpu = 7.9 self-consistency for image 6
|
||||
tcpu = 9.6 self-consistency for image 7
|
||||
tcpu = 11.0 self-consistency for image 8
|
||||
|
||||
activation energy (->) = 1.627022 eV
|
||||
activation energy (<-) = 1.627022 eV
|
||||
|
|
@ -64,12 +64,12 @@
|
|||
|
||||
------------------------------ iteration 2 ------------------------------
|
||||
|
||||
tcpu = 11.7 self-consistency for image 2
|
||||
tcpu = 13.0 self-consistency for image 3
|
||||
tcpu = 14.5 self-consistency for image 4
|
||||
tcpu = 16.1 self-consistency for image 5
|
||||
tcpu = 17.7 self-consistency for image 6
|
||||
tcpu = 19.2 self-consistency for image 7
|
||||
tcpu = 12.4 self-consistency for image 2
|
||||
tcpu = 13.7 self-consistency for image 3
|
||||
tcpu = 15.3 self-consistency for image 4
|
||||
tcpu = 17.0 self-consistency for image 5
|
||||
tcpu = 18.6 self-consistency for image 6
|
||||
tcpu = 20.1 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 1.385583 eV
|
||||
activation energy (<-) = 1.385583 eV
|
||||
|
|
@ -77,12 +77,12 @@
|
|||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.2214748 1.451990 F
|
||||
3 -48.6082432 1.970748 F
|
||||
4 -48.1159897 1.928494 F
|
||||
5 -48.1159906 1.928496 F
|
||||
6 -48.6082430 1.970748 F
|
||||
7 -49.2214742 1.451991 F
|
||||
2 -49.2214748 1.451932 F
|
||||
3 -48.6082432 1.970743 F
|
||||
4 -48.1159897 1.928491 F
|
||||
5 -48.1159906 1.928493 F
|
||||
6 -48.6082430 1.970743 F
|
||||
7 -49.2214742 1.451933 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 4.295 bohr
|
||||
|
|
@ -90,25 +90,25 @@
|
|||
|
||||
------------------------------ iteration 3 ------------------------------
|
||||
|
||||
tcpu = 20.5 self-consistency for image 2
|
||||
tcpu = 21.6 self-consistency for image 3
|
||||
tcpu = 23.1 self-consistency for image 4
|
||||
tcpu = 24.6 self-consistency for image 5
|
||||
tcpu = 26.0 self-consistency for image 6
|
||||
tcpu = 27.5 self-consistency for image 7
|
||||
tcpu = 21.4 self-consistency for image 2
|
||||
tcpu = 22.6 self-consistency for image 3
|
||||
tcpu = 24.1 self-consistency for image 4
|
||||
tcpu = 25.6 self-consistency for image 5
|
||||
tcpu = 27.1 self-consistency for image 6
|
||||
tcpu = 28.7 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 1.058302 eV
|
||||
activation energy (<-) = 1.058302 eV
|
||||
activation energy (->) = 1.058298 eV
|
||||
activation energy (<-) = 1.058298 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.3736228 1.177947 F
|
||||
3 -48.8763143 1.635194 F
|
||||
4 -48.4432713 1.701388 F
|
||||
5 -48.4432715 1.701389 F
|
||||
6 -48.8763150 1.635200 F
|
||||
7 -49.3736226 1.177951 F
|
||||
2 -49.3736176 1.177973 F
|
||||
3 -48.8763166 1.635196 F
|
||||
4 -48.4432747 1.701397 F
|
||||
5 -48.4432749 1.701398 F
|
||||
6 -48.8763173 1.635202 F
|
||||
7 -49.3736174 1.177977 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 4.449 bohr
|
||||
|
|
@ -116,25 +116,25 @@
|
|||
|
||||
------------------------------ iteration 4 ------------------------------
|
||||
|
||||
tcpu = 28.7 self-consistency for image 2
|
||||
tcpu = 30.1 self-consistency for image 3
|
||||
tcpu = 31.6 self-consistency for image 4
|
||||
tcpu = 32.8 self-consistency for image 5
|
||||
tcpu = 34.1 self-consistency for image 6
|
||||
tcpu = 35.5 self-consistency for image 7
|
||||
tcpu = 29.9 self-consistency for image 2
|
||||
tcpu = 31.4 self-consistency for image 3
|
||||
tcpu = 32.7 self-consistency for image 4
|
||||
tcpu = 34.3 self-consistency for image 5
|
||||
tcpu = 36.0 self-consistency for image 6
|
||||
tcpu = 37.4 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.729993 eV
|
||||
activation energy (<-) = 0.729993 eV
|
||||
activation energy (->) = 0.729988 eV
|
||||
activation energy (<-) = 0.729988 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4648066 0.703349 F
|
||||
3 -49.1209313 1.468095 F
|
||||
4 -48.7715803 1.582515 F
|
||||
5 -48.7715801 1.582518 F
|
||||
6 -49.1209319 1.468088 F
|
||||
7 -49.4648066 0.703348 F
|
||||
2 -49.4648039 0.703375 F
|
||||
3 -49.1209346 1.468087 F
|
||||
4 -48.7715849 1.582440 F
|
||||
5 -48.7715847 1.582443 F
|
||||
6 -49.1209351 1.468081 F
|
||||
7 -49.4648039 0.703374 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 4.688 bohr
|
||||
|
|
@ -142,25 +142,25 @@
|
|||
|
||||
------------------------------ iteration 5 ------------------------------
|
||||
|
||||
tcpu = 36.9 self-consistency for image 2
|
||||
tcpu = 38.4 self-consistency for image 3
|
||||
tcpu = 39.7 self-consistency for image 4
|
||||
tcpu = 41.2 self-consistency for image 5
|
||||
tcpu = 42.5 self-consistency for image 6
|
||||
tcpu = 43.9 self-consistency for image 7
|
||||
tcpu = 38.9 self-consistency for image 2
|
||||
tcpu = 40.4 self-consistency for image 3
|
||||
tcpu = 41.8 self-consistency for image 4
|
||||
tcpu = 43.3 self-consistency for image 5
|
||||
tcpu = 44.7 self-consistency for image 6
|
||||
tcpu = 46.2 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.437327 eV
|
||||
activation energy (<-) = 0.437327 eV
|
||||
activation energy (->) = 0.437324 eV
|
||||
activation energy (<-) = 0.437324 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4604242 0.963620 F
|
||||
3 -49.3093566 1.228111 F
|
||||
4 -49.0642464 1.312848 F
|
||||
5 -49.0642461 1.312852 F
|
||||
6 -49.3093569 1.228106 F
|
||||
7 -49.4604241 0.963619 F
|
||||
2 -49.4604283 0.963517 F
|
||||
3 -49.3093600 1.228144 F
|
||||
4 -49.0642489 1.312640 F
|
||||
5 -49.0642485 1.312644 F
|
||||
6 -49.3093603 1.228140 F
|
||||
7 -49.4604282 0.963516 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 4.984 bohr
|
||||
|
|
@ -168,25 +168,25 @@
|
|||
|
||||
------------------------------ iteration 6 ------------------------------
|
||||
|
||||
tcpu = 45.3 self-consistency for image 2
|
||||
tcpu = 46.7 self-consistency for image 3
|
||||
tcpu = 48.2 self-consistency for image 4
|
||||
tcpu = 49.7 self-consistency for image 5
|
||||
tcpu = 51.2 self-consistency for image 6
|
||||
tcpu = 52.7 self-consistency for image 7
|
||||
tcpu = 47.7 self-consistency for image 2
|
||||
tcpu = 49.0 self-consistency for image 3
|
||||
tcpu = 50.5 self-consistency for image 4
|
||||
tcpu = 52.0 self-consistency for image 5
|
||||
tcpu = 53.6 self-consistency for image 6
|
||||
tcpu = 54.9 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.230915 eV
|
||||
activation energy (<-) = 0.230915 eV
|
||||
activation energy (->) = 0.230916 eV
|
||||
activation energy (<-) = 0.230916 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.3750121 2.172650 F
|
||||
3 -49.3809342 1.350958 F
|
||||
4 -49.2706582 0.882847 F
|
||||
5 -49.2706580 0.882851 F
|
||||
6 -49.3809341 1.350964 F
|
||||
7 -49.3750118 2.172658 F
|
||||
2 -49.3750246 2.172507 F
|
||||
3 -49.3809332 1.351195 F
|
||||
4 -49.2706570 0.882784 F
|
||||
5 -49.2706567 0.882787 F
|
||||
6 -49.3809331 1.351201 F
|
||||
7 -49.3750242 2.172516 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 5.311 bohr
|
||||
|
|
@ -194,25 +194,25 @@
|
|||
|
||||
------------------------------ iteration 7 ------------------------------
|
||||
|
||||
tcpu = 54.0 self-consistency for image 2
|
||||
tcpu = 55.4 self-consistency for image 3
|
||||
tcpu = 56.7 self-consistency for image 4
|
||||
tcpu = 57.9 self-consistency for image 5
|
||||
tcpu = 59.2 self-consistency for image 6
|
||||
tcpu = 60.5 self-consistency for image 7
|
||||
tcpu = 56.3 self-consistency for image 2
|
||||
tcpu = 57.7 self-consistency for image 3
|
||||
tcpu = 59.0 self-consistency for image 4
|
||||
tcpu = 60.2 self-consistency for image 5
|
||||
tcpu = 61.5 self-consistency for image 6
|
||||
tcpu = 62.9 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.298849 eV
|
||||
activation energy (<-) = 0.298849 eV
|
||||
activation energy (->) = 0.298863 eV
|
||||
activation energy (<-) = 0.298863 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4725164 0.651417 F
|
||||
3 -49.3807856 0.581687 F
|
||||
4 -49.2027238 1.052926 F
|
||||
5 -49.2027236 1.052929 F
|
||||
6 -49.3807857 0.581682 F
|
||||
7 -49.4725164 0.651417 F
|
||||
2 -49.4725162 0.651421 F
|
||||
3 -49.3807793 0.581783 F
|
||||
4 -49.2027103 1.052942 F
|
||||
5 -49.2027101 1.052945 F
|
||||
6 -49.3807794 0.581778 F
|
||||
7 -49.4725162 0.651421 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 5.080 bohr
|
||||
|
|
@ -220,25 +220,25 @@
|
|||
|
||||
------------------------------ iteration 8 ------------------------------
|
||||
|
||||
tcpu = 61.9 self-consistency for image 2
|
||||
tcpu = 63.1 self-consistency for image 3
|
||||
tcpu = 64.4 self-consistency for image 4
|
||||
tcpu = 65.8 self-consistency for image 5
|
||||
tcpu = 67.2 self-consistency for image 6
|
||||
tcpu = 68.6 self-consistency for image 7
|
||||
tcpu = 64.3 self-consistency for image 2
|
||||
tcpu = 65.5 self-consistency for image 3
|
||||
tcpu = 66.8 self-consistency for image 4
|
||||
tcpu = 68.3 self-consistency for image 5
|
||||
tcpu = 69.8 self-consistency for image 6
|
||||
tcpu = 71.2 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.225904 eV
|
||||
activation energy (<-) = 0.225904 eV
|
||||
activation energy (->) = 0.225917 eV
|
||||
activation energy (<-) = 0.225917 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4763137 0.242964 F
|
||||
3 -49.3998570 0.170524 F
|
||||
4 -49.2756686 0.683162 F
|
||||
5 -49.2756686 0.683163 F
|
||||
6 -49.3998570 0.170523 F
|
||||
7 -49.4763137 0.242966 F
|
||||
2 -49.4763143 0.242915 F
|
||||
3 -49.3998555 0.170405 F
|
||||
4 -49.2756560 0.682912 F
|
||||
5 -49.2756559 0.682912 F
|
||||
6 -49.3998555 0.170404 F
|
||||
7 -49.4763142 0.242918 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 5.183 bohr
|
||||
|
|
@ -246,25 +246,25 @@
|
|||
|
||||
------------------------------ iteration 9 ------------------------------
|
||||
|
||||
tcpu = 69.7 self-consistency for image 2
|
||||
tcpu = 70.6 self-consistency for image 3
|
||||
tcpu = 71.6 self-consistency for image 4
|
||||
tcpu = 73.0 self-consistency for image 5
|
||||
tcpu = 74.4 self-consistency for image 6
|
||||
tcpu = 75.5 self-consistency for image 7
|
||||
tcpu = 72.4 self-consistency for image 2
|
||||
tcpu = 73.2 self-consistency for image 3
|
||||
tcpu = 74.3 self-consistency for image 4
|
||||
tcpu = 75.6 self-consistency for image 5
|
||||
tcpu = 76.9 self-consistency for image 6
|
||||
tcpu = 77.9 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.196761 eV
|
||||
activation energy (<-) = 0.196761 eV
|
||||
activation energy (->) = 0.196780 eV
|
||||
activation energy (<-) = 0.196780 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4770204 0.213016 F
|
||||
3 -49.4056526 0.226074 F
|
||||
4 -49.3048125 0.386023 F
|
||||
5 -49.3048124 0.386024 F
|
||||
6 -49.4056525 0.226075 F
|
||||
7 -49.4770204 0.213016 F
|
||||
2 -49.4770222 0.212733 F
|
||||
3 -49.4056502 0.225921 F
|
||||
4 -49.3047926 0.386198 F
|
||||
5 -49.3047926 0.386199 F
|
||||
6 -49.4056502 0.225921 F
|
||||
7 -49.4770222 0.212733 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 5.247 bohr
|
||||
|
|
@ -272,12 +272,12 @@
|
|||
|
||||
------------------------------ iteration 10 ------------------------------
|
||||
|
||||
tcpu = 76.3 self-consistency for image 2
|
||||
tcpu = 77.5 self-consistency for image 3
|
||||
tcpu = 78.6 self-consistency for image 4
|
||||
tcpu = 79.9 self-consistency for image 5
|
||||
tcpu = 81.2 self-consistency for image 6
|
||||
tcpu = 82.4 self-consistency for image 7
|
||||
tcpu = 78.9 self-consistency for image 2
|
||||
tcpu = 79.9 self-consistency for image 3
|
||||
tcpu = 81.1 self-consistency for image 4
|
||||
tcpu = 82.4 self-consistency for image 5
|
||||
tcpu = 83.8 self-consistency for image 6
|
||||
tcpu = 85.0 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.189975 eV
|
||||
activation energy (<-) = 0.189975 eV
|
||||
|
|
@ -285,12 +285,12 @@
|
|||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4783391 0.149251 F
|
||||
3 -49.4032642 0.149150 F
|
||||
4 -49.3115985 0.306303 F
|
||||
5 -49.3115985 0.306303 F
|
||||
6 -49.4032642 0.149151 F
|
||||
7 -49.4783390 0.149251 F
|
||||
2 -49.4783396 0.149326 F
|
||||
3 -49.4032651 0.149265 F
|
||||
4 -49.3115976 0.306208 F
|
||||
5 -49.3115976 0.306208 F
|
||||
6 -49.4032651 0.149266 F
|
||||
7 -49.4783396 0.149326 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 5.262 bohr
|
||||
|
|
@ -298,25 +298,25 @@
|
|||
|
||||
------------------------------ iteration 11 ------------------------------
|
||||
|
||||
tcpu = 83.6 self-consistency for image 2
|
||||
tcpu = 84.7 self-consistency for image 3
|
||||
tcpu = 85.7 self-consistency for image 4
|
||||
tcpu = 86.9 self-consistency for image 5
|
||||
tcpu = 88.0 self-consistency for image 6
|
||||
tcpu = 89.1 self-consistency for image 7
|
||||
tcpu = 85.9 self-consistency for image 2
|
||||
tcpu = 86.9 self-consistency for image 3
|
||||
tcpu = 88.0 self-consistency for image 4
|
||||
tcpu = 89.0 self-consistency for image 5
|
||||
tcpu = 90.2 self-consistency for image 6
|
||||
tcpu = 91.2 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.191342 eV
|
||||
activation energy (<-) = 0.191342 eV
|
||||
activation energy (->) = 0.191345 eV
|
||||
activation energy (<-) = 0.191345 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4777197 0.018590 F
|
||||
3 -49.4031234 0.193879 F
|
||||
4 -49.3102310 0.269230 F
|
||||
5 -49.3102309 0.269230 F
|
||||
6 -49.4031234 0.193879 F
|
||||
7 -49.4777197 0.018590 F
|
||||
2 -49.4777204 0.019234 F
|
||||
3 -49.4031234 0.193855 F
|
||||
4 -49.3102285 0.269155 F
|
||||
5 -49.3102285 0.269156 F
|
||||
6 -49.4031234 0.193855 F
|
||||
7 -49.4777204 0.019235 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 5.268 bohr
|
||||
|
|
@ -324,51 +324,51 @@
|
|||
|
||||
------------------------------ iteration 12 ------------------------------
|
||||
|
||||
tcpu = 90.2 self-consistency for image 2
|
||||
tcpu = 91.3 self-consistency for image 3
|
||||
tcpu = 92.7 self-consistency for image 4
|
||||
tcpu = 94.3 self-consistency for image 5
|
||||
tcpu = 95.8 self-consistency for image 6
|
||||
tcpu = 97.2 self-consistency for image 7
|
||||
tcpu = 92.1 self-consistency for image 2
|
||||
tcpu = 93.6 self-consistency for image 3
|
||||
tcpu = 95.0 self-consistency for image 4
|
||||
tcpu = 96.6 self-consistency for image 5
|
||||
tcpu = 98.1 self-consistency for image 6
|
||||
tcpu = 99.6 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.350193 eV
|
||||
activation energy (<-) = 0.350193 eV
|
||||
activation energy (->) = 0.347194 eV
|
||||
activation energy (<-) = 0.347194 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4493076 1.061307 F
|
||||
3 -49.3785680 0.439239 F
|
||||
4 -49.1513802 1.961097 F
|
||||
5 -49.1513801 1.961097 F
|
||||
6 -49.3785681 0.439237 F
|
||||
7 -49.4493076 1.061309 F
|
||||
2 -49.4498881 1.048931 F
|
||||
3 -49.3788070 0.436586 F
|
||||
4 -49.1543792 1.940269 F
|
||||
5 -49.1543791 1.940269 F
|
||||
6 -49.3788071 0.436584 F
|
||||
7 -49.4498882 1.048927 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 5.725 bohr
|
||||
inter-image distance = 0.818 bohr
|
||||
path length = 5.721 bohr
|
||||
inter-image distance = 0.817 bohr
|
||||
|
||||
------------------------------ iteration 13 ------------------------------
|
||||
|
||||
tcpu = 97.8 self-consistency for image 2
|
||||
tcpu = 99.0 self-consistency for image 3
|
||||
tcpu = 100.4 self-consistency for image 4
|
||||
tcpu = 101.7 self-consistency for image 5
|
||||
tcpu = 103.2 self-consistency for image 6
|
||||
tcpu = 104.6 self-consistency for image 7
|
||||
tcpu = 101.0 self-consistency for image 2
|
||||
tcpu = 102.4 self-consistency for image 3
|
||||
tcpu = 103.8 self-consistency for image 4
|
||||
tcpu = 105.3 self-consistency for image 5
|
||||
tcpu = 106.7 self-consistency for image 6
|
||||
tcpu = 108.1 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.187381 eV
|
||||
activation energy (<-) = 0.187381 eV
|
||||
activation energy (->) = 0.187378 eV
|
||||
activation energy (<-) = 0.187378 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015730 0.010088 T
|
||||
2 -49.4774331 0.113652 F
|
||||
3 -49.4008053 0.049320 F
|
||||
4 -49.3141924 0.067855 F
|
||||
5 -49.3141923 0.067854 F
|
||||
6 -49.4008053 0.049320 F
|
||||
7 -49.4774331 0.113651 F
|
||||
2 -49.4774317 0.113435 F
|
||||
3 -49.4008043 0.049244 F
|
||||
4 -49.3141946 0.067360 F
|
||||
5 -49.3141946 0.067360 F
|
||||
6 -49.4008042 0.049244 F
|
||||
7 -49.4774317 0.113435 F
|
||||
8 -49.5015730 0.010093 T
|
||||
|
||||
path length = 5.308 bohr
|
||||
|
|
@ -379,46 +379,47 @@
|
|||
|
||||
neb: convergence achieved in 13 iterations
|
||||
|
||||
PWSCF : 1m45.81s CPU time, 2m 5.73s wall time
|
||||
PWSCF : 1m49.43s CPU time, 6m23.27s wall time
|
||||
|
||||
init_run : 13.55s CPU ( 80 calls, 0.169 s avg)
|
||||
electrons : 81.40s CPU ( 80 calls, 1.017 s avg)
|
||||
forces : 2.53s CPU ( 80 calls, 0.032 s avg)
|
||||
init_run : 14.61s CPU ( 80 calls, 0.183 s avg)
|
||||
electrons : 81.61s CPU ( 80 calls, 1.020 s avg)
|
||||
update_pot : 8.40s CPU ( 72 calls, 0.117 s avg)
|
||||
forces : 2.59s CPU ( 80 calls, 0.032 s avg)
|
||||
|
||||
|
||||
electrons : 81.40s CPU ( 80 calls, 1.017 s avg)
|
||||
c_bands : 15.44s CPU ( 684 calls, 0.023 s avg)
|
||||
electrons : 81.61s CPU ( 80 calls, 1.020 s avg)
|
||||
c_bands : 15.35s CPU ( 684 calls, 0.022 s avg)
|
||||
sum_band : 14.06s CPU ( 684 calls, 0.021 s avg)
|
||||
v_of_rho : 45.02s CPU ( 834 calls, 0.054 s avg)
|
||||
v_h : 1.48s CPU ( 834 calls, 0.002 s avg)
|
||||
v_xc : 43.54s CPU ( 834 calls, 0.052 s avg)
|
||||
newd : 2.78s CPU ( 762 calls, 0.004 s avg)
|
||||
mix_rho : 1.02s CPU ( 684 calls, 0.001 s avg)
|
||||
v_of_rho : 44.91s CPU ( 834 calls, 0.054 s avg)
|
||||
v_h : 1.57s CPU ( 834 calls, 0.002 s avg)
|
||||
v_xc : 43.34s CPU ( 834 calls, 0.052 s avg)
|
||||
newd : 2.89s CPU ( 762 calls, 0.004 s avg)
|
||||
mix_rho : 0.96s CPU ( 684 calls, 0.001 s avg)
|
||||
|
||||
c_bands : 15.44s CPU ( 684 calls, 0.023 s avg)
|
||||
init_us_2 : 0.23s CPU ( 2912 calls, 0.000 s avg)
|
||||
cegterg : 15.09s CPU ( 1368 calls, 0.011 s avg)
|
||||
c_bands : 15.35s CPU ( 684 calls, 0.022 s avg)
|
||||
init_us_2 : 0.32s CPU ( 2912 calls, 0.000 s avg)
|
||||
cegterg : 15.06s CPU ( 1368 calls, 0.011 s avg)
|
||||
|
||||
sum_band : 14.06s CPU ( 684 calls, 0.021 s avg)
|
||||
becsum : 0.01s CPU ( 1368 calls, 0.000 s avg)
|
||||
addusdens : 3.07s CPU ( 684 calls, 0.004 s avg)
|
||||
becsum : 0.00s CPU ( 1368 calls, 0.000 s avg)
|
||||
addusdens : 3.01s CPU ( 684 calls, 0.004 s avg)
|
||||
|
||||
cegterg : 15.09s CPU ( 1368 calls, 0.011 s avg)
|
||||
h_psi : 13.34s CPU ( 3918 calls, 0.003 s avg)
|
||||
g_psi : 0.16s CPU ( 2534 calls, 0.000 s avg)
|
||||
diaghg : 0.75s CPU ( 3754 calls, 0.000 s avg)
|
||||
update : 0.17s CPU ( 2534 calls, 0.000 s avg)
|
||||
last : 0.11s CPU ( 1513 calls, 0.000 s avg)
|
||||
cegterg : 15.06s CPU ( 1368 calls, 0.011 s avg)
|
||||
h_psi : 13.09s CPU ( 3910 calls, 0.003 s avg)
|
||||
g_psi : 0.17s CPU ( 2526 calls, 0.000 s avg)
|
||||
diaghg : 0.90s CPU ( 3746 calls, 0.000 s avg)
|
||||
update : 0.16s CPU ( 2526 calls, 0.000 s avg)
|
||||
last : 0.09s CPU ( 1513 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 13.34s CPU ( 3918 calls, 0.003 s avg)
|
||||
init : 0.05s CPU ( 3918 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.09s CPU ( 3918 calls, 0.000 s avg)
|
||||
s_psi : 0.15s CPU ( 3918 calls, 0.000 s avg)
|
||||
h_psi : 13.09s CPU ( 3910 calls, 0.003 s avg)
|
||||
init : 0.07s CPU ( 3910 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.11s CPU ( 3910 calls, 0.000 s avg)
|
||||
s_psi : 0.14s CPU ( 3910 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.05s CPU ( 1368 calls, 0.000 s avg)
|
||||
cft3 : 27.70s CPU ( 21730 calls, 0.001 s avg)
|
||||
cft3s : 16.82s CPU ( 27870 calls, 0.001 s avg)
|
||||
interpolate : 7.40s CPU ( 2892 calls, 0.003 s avg)
|
||||
davcio : 0.06s CPU ( 5612 calls, 0.000 s avg)
|
||||
ccalbec : 0.04s CPU ( 1368 calls, 0.000 s avg)
|
||||
cft3 : 28.78s CPU ( 21730 calls, 0.001 s avg)
|
||||
cft3s : 16.31s CPU ( 27850 calls, 0.001 s avg)
|
||||
interpolate : 7.36s CPU ( 2892 calls, 0.003 s avg)
|
||||
davcio : 0.08s CPU ( 5612 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,8 +1,7 @@
|
|||
RESTART INFORMATION
|
||||
13
|
||||
50
|
||||
0
|
||||
T
|
||||
13
|
||||
50
|
||||
0
|
||||
NUMBER OF IMAGES
|
||||
8
|
||||
ENERGIES, POSITIONS AND GRADIENTS
|
||||
|
|
@ -12,35 +11,35 @@ Image: 1
|
|||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
|
||||
1.557766760000 0.000000000000 0.000000000000 -0.000059601694 0.000000000000 0.000000000000 1 0 0
|
||||
Image: 2
|
||||
-1.8182622411
|
||||
-3.678592250799 0.000000000000 0.000000000000 0.002026063025 0.000000000000 0.000000000000
|
||||
-1.8182621890
|
||||
-3.678565964691 0.000000000000 0.000000000000 0.002026114156 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.571033696097 0.000000000000 0.000000000000 0.000042294013 0.000000000000 0.000000000000
|
||||
1.571057544772 0.000000000000 0.000000000000 0.000046872408 0.000000000000 0.000000000000
|
||||
Image: 3
|
||||
-1.8154462227
|
||||
-2.881151211501 0.000000000000 0.000000000000 0.004566219266 0.000000000000 0.000000000000
|
||||
-1.8154461834
|
||||
-2.881142802892 0.000000000000 0.000000000000 0.004566283904 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.629242707728 0.000000000000 0.000000000000 0.002246101757 0.000000000000 0.000000000000
|
||||
1.629243072773 0.000000000000 0.000000000000 0.002245957694 0.000000000000 0.000000000000
|
||||
Image: 4
|
||||
-1.8122632546
|
||||
-2.249085272385 0.000000000000 0.000000000000 0.002226879899 0.000000000000 0.000000000000
|
||||
-1.8122633381
|
||||
-2.249027490578 0.000000000000 0.000000000000 0.002231026646 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
1.813923624715 0.000000000000 0.000000000000 0.003742588148 0.000000000000 0.000000000000
|
||||
1.813867062211 0.000000000000 0.000000000000 0.003734483107 0.000000000000 0.000000000000
|
||||
Image: 5
|
||||
-1.8122632542
|
||||
-1.813923669755 0.000000000000 0.000000000000 -0.003742586475 0.000000000000 0.000000000000
|
||||
-1.8122633377
|
||||
-1.813867106397 0.000000000000 0.000000000000 -0.003734481387 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
2.249085159061 0.000000000000 0.000000000000 -0.002226879283 0.000000000000 0.000000000000
|
||||
2.249027380076 0.000000000000 0.000000000000 -0.002231026150 0.000000000000 0.000000000000
|
||||
Image: 6
|
||||
-1.8154462222
|
||||
-1.629242713553 0.000000000000 0.000000000000 -0.002246100747 0.000000000000 0.000000000000
|
||||
-1.8154461829
|
||||
-1.629243078238 0.000000000000 0.000000000000 -0.002245956577 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
2.881151115810 0.000000000000 0.000000000000 -0.004566219528 0.000000000000 0.000000000000
|
||||
2.881142705242 0.000000000000 0.000000000000 -0.004566284181 0.000000000000 0.000000000000
|
||||
Image: 7
|
||||
-1.8182622409
|
||||
-1.571033681447 0.000000000000 0.000000000000 -0.000042290154 0.000000000000 0.000000000000
|
||||
-1.8182621888
|
||||
-1.571057565980 0.000000000000 0.000000000000 -0.000046876584 0.000000000000 0.000000000000
|
||||
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
||||
3.678592188543 0.000000000000 0.000000000000 -0.002026063486 0.000000000000 0.000000000000
|
||||
3.678565898857 0.000000000000 0.000000000000 -0.002026114551 0.000000000000 0.000000000000
|
||||
Image: 8
|
||||
-1.8191493668
|
||||
-1.557766760000 0.000000000000 0.000000000000 0.000059618184 0.000000000000 0.000000000000
|
||||
|
|
|
|||
|
|
@ -5,34 +5,34 @@
|
|||
H 0.8243346691 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.9466271869 0.0000000000 0.0000000000
|
||||
H -1.9466132769 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8313552294 0.0000000000 0.0000000000
|
||||
H 0.8313678495 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.5246395620 0.0000000000 0.0000000000
|
||||
H -1.5246351124 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.8621581118 0.0000000000 0.0000000000
|
||||
H 0.8621583050 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -1.1901646713 0.0000000000 0.0000000000
|
||||
H -1.1901340945 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 0.9598870443 0.0000000000 0.0000000000
|
||||
H 0.9598571127 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.9598870682 0.0000000000 0.0000000000
|
||||
H -0.9598571361 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.1901646113 0.0000000000 0.0000000000
|
||||
H 1.1901340360 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8621581149 0.0000000000 0.0000000000
|
||||
H -0.8621583079 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.5246395114 0.0000000000 0.0000000000
|
||||
H 1.5246350607 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8313552216 0.0000000000 0.0000000000
|
||||
H -0.8313678608 0.0000000000 0.0000000000
|
||||
H 0.0000000000 0.0000000000 0.0000000000
|
||||
H 1.9466271540 0.0000000000 0.0000000000
|
||||
H 1.9466132421 0.0000000000 0.0000000000
|
||||
3
|
||||
|
||||
H -0.8243346691 0.0000000000 0.0000000000
|
||||
|
|
|
|||
Loading…
Reference in New Issue