scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Updated printout routine and examples for ESM, by Minoru 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13781 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2017-08-26 13:55:14 +00:00
parent 0e3ec3449a
commit 7a9d185b8c
64 changed files with 6296 additions and 5450 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
Doc/release-notes
View File

@ -3,9 +3,15 @@ New in svn version:
* SCAN functional with libxc v.3; bands with meta-GGA can be computed
(Davide Ceresoli)
* EXX with localization (experimental)
* Stress calculation is enabled in ESM
“starting_charge” option added to SYSTEM namelist
Fixed in svn version
* ESM stress and forces in ESM for 'bc2' case were not correct (r13727)
* ESM energy and forces for 'bc2' case and nonzero esm_efield were not
correct (r13727). Also: problem with restart in NEB with ESM fixed
* EXX with k-points and pool parallelization was occasionally crashing
due to questionable custom FFT grid initialization (r13728)

28
NEB/examples/ESM_example/reference/Al001+H_bc3.axsf
View File

@ -6,36 +6,36 @@
0.0000000000 0.0000000000 12.0000047284
PRIMCOORD 1
5 1
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 0.0000000000 -0.0007259365
H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0007270471
PRIMCOORD 2
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 0.7386713235 0.7386713235 1.3184203969 0.0000000000 0.0000000000 0.0002945749
H 0.7423394543 0.7423394543 1.3108758296 0.0000000000 0.0000000000 0.0011655470
PRIMCOORD 3
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 1.4318598094 1.4318598094 0.8113801883 0.0000000000 0.0000000000 -0.0014000161
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 1.4317741236 1.4317741236 0.7728836446 0.0000000000 0.0000000000 0.0005353013
PRIMCOORD 4
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.1245948361 2.1245948361 1.3183107172 -0.0000000000 -0.0000000000 0.0002500819
H 2.1210280896 2.1210280896 1.3108014290 -0.0000000000 -0.0000000000 0.0011606418
PRIMCOORD 5
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 0.0000000000 -0.0007219900
H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 -0.0000000000 -0.0007039130

6
NEB/examples/ESM_example/reference/Al001+H_bc3.crd
View File

@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr)
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 1.3958865036 1.3958865036 2.4914534781
H 1.4028182663 1.4028182663 2.4771963122
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 2.7058229005 2.7058229005 1.5332863455
H 2.7056609777 2.7056609777 1.4605384209
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 4.0149023835 4.0149023835 2.4912462136
H 4.0081622095 4.0081622095 2.4770557154
LAST_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000

10
NEB/examples/ESM_example/reference/Al001+H_bc3.dat
View File

@ -1,5 +1,5 @@
0.0000000000 0.0000000000 0.0197537372
0.2490100361 -0.0665100403 0.0300611120
0.5000383881 0.0289425501 0.0380960846
0.7509257280 -0.0665250401 0.0269019404
1.0000000000 -0.0000014759 0.0196463465
0.0000000000 0.0000000000 0.0197839588
0.2487027803 -0.0665949892 0.0446033153
0.5000140436 0.0280928719 0.0145663597
0.7512666999 -0.0666009840 0.0433313010
1.0000000000 0.0000010281 0.0191544473

4
NEB/examples/ESM_example/reference/Al001+H_bc3.in
View File

@ -11,8 +11,8 @@ END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_bc3'
outdir = '/home/pietro/espresso-svn/tempdir/',
pseudo_dir = '/home/pietro/espresso-svn/pseudo/',
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
/
&SYSTEM
ibrav = 0,

500
NEB/examples/ESM_example/reference/Al001+H_bc3.int
View File

@ -1,251 +1,251 @@
0.0000000000 0.0000000000
0.0040000000 -0.0000518163
0.0080000000 -0.0002050020
0.0120000000 -0.0004561626
0.0160000000 -0.0008019037
0.0200000000 -0.0012388306
0.0240000000 -0.0017635488
0.0280000000 -0.0023726638
0.0320000000 -0.0030627810
0.0360000000 -0.0038305059
0.0400000000 -0.0046724439
0.0440000000 -0.0055852006
0.0480000000 -0.0065653813
0.0520000000 -0.0076095915
0.0560000000 -0.0087144367
0.0600000000 -0.0098765223
0.0640000000 -0.0110924538
0.0680000000 -0.0123588367
0.0720000000 -0.0136722764
0.0760000000 -0.0150293784
0.0800000000 -0.0164267481
0.0840000000 -0.0178609909
0.0880000000 -0.0193287125
0.0920000000 -0.0208265181
0.0960000000 -0.0223510133
0.1000000000 -0.0238988035
0.1040000000 -0.0254664942
0.1080000000 -0.0270506908
0.1120000000 -0.0286479988
0.1160000000 -0.0302550237
0.1200000000 -0.0318683709
0.1240000000 -0.0334846459
0.1280000000 -0.0351004541
0.1320000000 -0.0367124010
0.1360000000 -0.0383170920
0.1400000000 -0.0399111326
0.1440000000 -0.0414911283
0.1480000000 -0.0430536846
0.1520000000 -0.0445954068
0.1560000000 -0.0461129004
0.1600000000 -0.0476027710
0.1640000000 -0.0490616239
0.1680000000 -0.0504860646
0.1720000000 -0.0518726986
0.1760000000 -0.0532181314
0.1800000000 -0.0545189683
0.1840000000 -0.0557718149
0.1880000000 -0.0569732765
0.1920000000 -0.0581199588
0.1960000000 -0.0592084671
0.2000000000 -0.0602354068
0.2040000000 -0.0611973835
0.2080000000 -0.0620910026
0.2120000000 -0.0629128696
0.2160000000 -0.0636595899
0.2200000000 -0.0643277689
0.2240000000 -0.0649140122
0.2280000000 -0.0654149252
0.2320000000 -0.0658271134
0.2360000000 -0.0661471821
0.2400000000 -0.0663717369
0.2440000000 -0.0664973833
0.2480000000 -0.0665207266
0.2520000000 -0.0664290604
0.2560000000 -0.0662000761
0.2600000000 -0.0658371760
0.2640000000 -0.0653449096
0.2680000000 -0.0647278263
0.2720000000 -0.0639904756
0.2760000000 -0.0631374070
0.2800000000 -0.0621731698
0.2840000000 -0.0611023135
0.2880000000 -0.0599293877
0.2920000000 -0.0586589416
0.2960000000 -0.0572955248
0.3000000000 -0.0558436868
0.3040000000 -0.0543079769
0.3080000000 -0.0526929446
0.3120000000 -0.0510031394
0.3160000000 -0.0492431107
0.3200000000 -0.0474174079
0.3240000000 -0.0455305806
0.3280000000 -0.0435871781
0.3320000000 -0.0415917500
0.3360000000 -0.0395488456
0.3400000000 -0.0374630143
0.3440000000 -0.0353388058
0.3480000000 -0.0331807693
0.3520000000 -0.0309934544
0.3560000000 -0.0287814105
0.3600000000 -0.0265491870
0.3640000000 -0.0243013334
0.3680000000 -0.0220423992
0.3720000000 -0.0197769337
0.3760000000 -0.0175094865
0.3800000000 -0.0152446069
0.3840000000 -0.0129868445
0.3880000000 -0.0107407487
0.3920000000 -0.0085108688
0.3960000000 -0.0063017545
0.4000000000 -0.0041179551
0.4040000000 -0.0019640201
0.4080000000 0.0001555012
0.4120000000 0.0022360591
0.4160000000 0.0042731043
0.4200000000 0.0062620874
0.4240000000 0.0081984589
0.4280000000 0.0100776693
0.4320000000 0.0118951691
0.4360000000 0.0136464091
0.4400000000 0.0153268396
0.4440000000 0.0169319113
0.4480000000 0.0184570746
0.4520000000 0.0198977803
0.4560000000 0.0212494787
0.4600000000 0.0225076205
0.4640000000 0.0236676561
0.4680000000 0.0247250363
0.4720000000 0.0256752114
0.4760000000 0.0265136322
0.4800000000 0.0272357490
0.4840000000 0.0278370125
0.4880000000 0.0283128732
0.4920000000 0.0286587817
0.4960000000 0.0288701884
0.5000000000 0.0289425441
0.5040000000 0.0288725575
0.5080000000 0.0286630080
0.5120000000 0.0283184661
0.5160000000 0.0278435025
0.5200000000 0.0272426875
0.5240000000 0.0265205918
0.5280000000 0.0256817859
0.5320000000 0.0247308403
0.5360000000 0.0236723255
0.5400000000 0.0225108121
0.5440000000 0.0212508706
0.5480000000 0.0198970715
0.5520000000 0.0184539854
0.5560000000 0.0169261828
0.5600000000 0.0153182341
0.5640000000 0.0136347101
0.5680000000 0.0118801810
0.5720000000 0.0100592176
0.5760000000 0.0081763904
0.5800000000 0.0062362698
0.5840000000 0.0042434264
0.5880000000 0.0022024307
0.5920000000 0.0001178532
0.5960000000 -0.0020057354
0.6000000000 -0.0041637647
0.6040000000 -0.0063516642
0.6080000000 -0.0085648634
0.6120000000 -0.0107987916
0.6160000000 -0.0130488784
0.6200000000 -0.0153105532
0.6240000000 -0.0175792455
0.6280000000 -0.0198503848
0.6320000000 -0.0221194006
0.6360000000 -0.0243817223
0.6400000000 -0.0266327793
0.6440000000 -0.0288680012
0.6480000000 -0.0310828175
0.6520000000 -0.0332726575
0.6560000000 -0.0354329509
0.6600000000 -0.0375591269
0.6640000000 -0.0396466152
0.6680000000 -0.0416908452
0.6720000000 -0.0436872463
0.6760000000 -0.0456312480
0.6800000000 -0.0475182798
0.6840000000 -0.0493437712
0.6880000000 -0.0511031516
0.6920000000 -0.0527918505
0.6960000000 -0.0544052973
0.7000000000 -0.0559389217
0.7040000000 -0.0573881529
0.7080000000 -0.0587484205
0.7120000000 -0.0600151540
0.7160000000 -0.0611837827
0.7200000000 -0.0622497363
0.7240000000 -0.0632084442
0.7280000000 -0.0640553357
0.7320000000 -0.0647858405
0.7360000000 -0.0653953880
0.7400000000 -0.0658794075
0.7440000000 -0.0662333288
0.7480000000 -0.0664525810
0.7520000000 -0.0665339396
0.7560000000 -0.0665009522
0.7600000000 -0.0663662707
0.7640000000 -0.0661332747
0.7680000000 -0.0658053437
0.7720000000 -0.0653858574
0.7760000000 -0.0648781954
0.7800000000 -0.0642857373
0.7840000000 -0.0636118626
0.7880000000 -0.0628599510
0.7920000000 -0.0620333820
0.7960000000 -0.0611355352
0.8000000000 -0.0601697903
0.8040000000 -0.0591395269
0.8080000000 -0.0580481245
0.8120000000 -0.0568989627
0.8160000000 -0.0556954211
0.8200000000 -0.0544408794
0.8240000000 -0.0531387171
0.8280000000 -0.0517923138
0.8320000000 -0.0504050492
0.8360000000 -0.0489803027
0.8400000000 -0.0475214540
0.8440000000 -0.0460318828
0.8480000000 -0.0445149685
0.8520000000 -0.0429740909
0.8560000000 -0.0414126294
0.8600000000 -0.0398339638
0.8640000000 -0.0382414735
0.8680000000 -0.0366385382
0.8720000000 -0.0350285374
0.8760000000 -0.0334148509
0.8800000000 -0.0318008581
0.8840000000 -0.0301899387
0.8880000000 -0.0285854723
0.8920000000 -0.0269908384
0.8960000000 -0.0254094166
0.9000000000 -0.0238445866
0.9040000000 -0.0222997280
0.9080000000 -0.0207782203
0.9120000000 -0.0192834432
0.9160000000 -0.0178187762
0.9200000000 -0.0163875989
0.9240000000 -0.0149932910
0.9280000000 -0.0136392319
0.9320000000 -0.0123288014
0.9360000000 -0.0110653791
0.9400000000 -0.0098523444
0.9440000000 -0.0086930771
0.9480000000 -0.0075909566
0.9520000000 -0.0065493627
0.9560000000 -0.0055716749
0.9600000000 -0.0046612727
0.9640000000 -0.0038215359
0.9680000000 -0.0030558439
0.9720000000 -0.0023675765
0.9760000000 -0.0017601131
0.9800000000 -0.0012368334
0.9840000000 -0.0008011170
0.9880000000 -0.0004563434
0.9920000000 -0.0002058923
0.9960000000 -0.0000531433
1.0000000000 -0.0000014759
0.0040000000 -0.0000547869
0.0080000000 -0.0002166919
0.0120000000 -0.0004820309
0.0160000000 -0.0008471203
0.0200000000 -0.0013082761
0.0240000000 -0.0018618145
0.0280000000 -0.0025040516
0.0320000000 -0.0032313036
0.0360000000 -0.0040398867
0.0400000000 -0.0049261170
0.0440000000 -0.0058863107
0.0480000000 -0.0069167839
0.0520000000 -0.0080138527
0.0560000000 -0.0091738334
0.0600000000 -0.0103930421
0.0640000000 -0.0116677949
0.0680000000 -0.0129944079
0.0720000000 -0.0143691974
0.0760000000 -0.0157884795
0.0800000000 -0.0172485704
0.0840000000 -0.0187457861
0.0880000000 -0.0202764429
0.0920000000 -0.0218368569
0.0960000000 -0.0234233442
0.1000000000 -0.0250322211
0.1040000000 -0.0266598036
0.1080000000 -0.0283024079
0.1120000000 -0.0299563502
0.1160000000 -0.0316179467
0.1200000000 -0.0332835134
0.1240000000 -0.0349493665
0.1280000000 -0.0366118222
0.1320000000 -0.0382671967
0.1360000000 -0.0399118060
0.1400000000 -0.0415419664
0.1440000000 -0.0431539940
0.1480000000 -0.0447442050
0.1520000000 -0.0463089154
0.1560000000 -0.0478444415
0.1600000000 -0.0493470994
0.1640000000 -0.0508132053
0.1680000000 -0.0522390753
0.1720000000 -0.0536210256
0.1760000000 -0.0549553722
0.1800000000 -0.0562384315
0.1840000000 -0.0574665195
0.1880000000 -0.0586359524
0.1920000000 -0.0597430463
0.1960000000 -0.0607841174
0.2000000000 -0.0617554819
0.2040000000 -0.0626534558
0.2080000000 -0.0634743554
0.2120000000 -0.0642144968
0.2160000000 -0.0648701962
0.2200000000 -0.0654377696
0.2240000000 -0.0659135334
0.2280000000 -0.0662938035
0.2320000000 -0.0665748963
0.2360000000 -0.0667531277
0.2400000000 -0.0668248140
0.2440000000 -0.0667862714
0.2480000000 -0.0666338160
0.2520000000 -0.0663607815
0.2560000000 -0.0659622133
0.2600000000 -0.0654421651
0.2640000000 -0.0648048669
0.2680000000 -0.0640545485
0.2720000000 -0.0631954400
0.2760000000 -0.0622317712
0.2800000000 -0.0611677722
0.2840000000 -0.0600076727
0.2880000000 -0.0587557028
0.2920000000 -0.0574160925
0.2960000000 -0.0559930716
0.3000000000 -0.0544908700
0.3040000000 -0.0529137178
0.3080000000 -0.0512658449
0.3120000000 -0.0495514811
0.3160000000 -0.0477748565
0.3200000000 -0.0459402009
0.3240000000 -0.0440517444
0.3280000000 -0.0421137168
0.3320000000 -0.0401303481
0.3360000000 -0.0381058682
0.3400000000 -0.0360445071
0.3440000000 -0.0339504947
0.3480000000 -0.0318280609
0.3520000000 -0.0296814357
0.3560000000 -0.0275148490
0.3600000000 -0.0253325307
0.3640000000 -0.0231387108
0.3680000000 -0.0209376193
0.3720000000 -0.0187334860
0.3760000000 -0.0165305409
0.3800000000 -0.0143330139
0.3840000000 -0.0121451351
0.3880000000 -0.0099711342
0.3920000000 -0.0078152413
0.3960000000 -0.0056816862
0.4000000000 -0.0035746990
0.4040000000 -0.0014985096
0.4080000000 0.0005426522
0.4120000000 0.0025445563
0.4160000000 0.0045029728
0.4200000000 0.0064136719
0.4240000000 0.0082724234
0.4280000000 0.0100749976
0.4320000000 0.0118171645
0.4360000000 0.0134946941
0.4400000000 0.0151033565
0.4440000000 0.0166389218
0.4480000000 0.0180971600
0.4520000000 0.0194738411
0.4560000000 0.0207647354
0.4600000000 0.0219656127
0.4640000000 0.0230722432
0.4680000000 0.0240803970
0.4720000000 0.0249858440
0.4760000000 0.0257843545
0.4800000000 0.0264716983
0.4840000000 0.0270436456
0.4880000000 0.0274959665
0.4920000000 0.0278244310
0.4960000000 0.0280248091
0.5000000000 0.0280928710
0.5040000000 0.0280257296
0.5080000000 0.0278261400
0.5120000000 0.0274983371
0.5160000000 0.0270465557
0.5200000000 0.0264750304
0.5240000000 0.0257879961
0.5280000000 0.0249896876
0.5320000000 0.0240843396
0.5360000000 0.0230761870
0.5400000000 0.0219694644
0.5440000000 0.0207684066
0.5480000000 0.0194772485
0.5520000000 0.0181002249
0.5560000000 0.0166415704
0.5600000000 0.0151055198
0.5640000000 0.0134963081
0.5680000000 0.0118181698
0.5720000000 0.0100753398
0.5760000000 0.0082720529
0.5800000000 0.0064125438
0.5840000000 0.0045010473
0.5880000000 0.0025417983
0.5920000000 0.0005390314
0.5960000000 -0.0015030186
0.6000000000 -0.0035801168
0.6040000000 -0.0056880286
0.6080000000 -0.0078225191
0.6120000000 -0.0099793535
0.6160000000 -0.0121542971
0.6200000000 -0.0143431151
0.6240000000 -0.0165415728
0.6280000000 -0.0187454353
0.6320000000 -0.0209504678
0.6360000000 -0.0231524357
0.6400000000 -0.0253471041
0.6440000000 -0.0275302382
0.6480000000 -0.0296976034
0.6520000000 -0.0318449647
0.6560000000 -0.0339680874
0.6600000000 -0.0360627368
0.6640000000 -0.0381246781
0.6680000000 -0.0401496764
0.6720000000 -0.0421334971
0.6760000000 -0.0440719054
0.6800000000 -0.0459606664
0.6840000000 -0.0477955453
0.6880000000 -0.0495723076
0.6920000000 -0.0512867182
0.6960000000 -0.0529345425
0.7000000000 -0.0545115457
0.7040000000 -0.0560134931
0.7080000000 -0.0574361497
0.7120000000 -0.0587752810
0.7160000000 -0.0600266520
0.7200000000 -0.0611860281
0.7240000000 -0.0622491743
0.7280000000 -0.0632118561
0.7320000000 -0.0640698385
0.7360000000 -0.0648188869
0.7400000000 -0.0654547663
0.7440000000 -0.0659732422
0.7480000000 -0.0663700796
0.7520000000 -0.0666412396
0.7560000000 -0.0667919038
0.7600000000 -0.0668287584
0.7640000000 -0.0667554850
0.7680000000 -0.0665757648
0.7720000000 -0.0662932793
0.7760000000 -0.0659117099
0.7800000000 -0.0654347379
0.7840000000 -0.0648660448
0.7880000000 -0.0642093119
0.7920000000 -0.0634682207
0.7960000000 -0.0626464526
0.8000000000 -0.0617476888
0.8040000000 -0.0607756109
0.8080000000 -0.0597339002
0.8120000000 -0.0586262382
0.8160000000 -0.0574563061
0.8200000000 -0.0562277855
0.8240000000 -0.0549443577
0.8280000000 -0.0536097040
0.8320000000 -0.0522275060
0.8360000000 -0.0508014449
0.8400000000 -0.0493352022
0.8440000000 -0.0478324593
0.8480000000 -0.0462968976
0.8520000000 -0.0447321984
0.8560000000 -0.0431420431
0.8600000000 -0.0415301133
0.8640000000 -0.0399000901
0.8680000000 -0.0382556551
0.8720000000 -0.0366004897
0.8760000000 -0.0349382751
0.8800000000 -0.0332726929
0.8840000000 -0.0316074244
0.8880000000 -0.0299461510
0.8920000000 -0.0282925542
0.8960000000 -0.0266503152
0.9000000000 -0.0250231155
0.9040000000 -0.0234146365
0.9080000000 -0.0218285596
0.9120000000 -0.0202685661
0.9160000000 -0.0187383375
0.9200000000 -0.0172415552
0.9240000000 -0.0157819006
0.9280000000 -0.0143630550
0.9320000000 -0.0129886998
0.9360000000 -0.0116625165
0.9400000000 -0.0103881865
0.9440000000 -0.0091693910
0.9480000000 -0.0080098116
0.9520000000 -0.0069131296
0.9560000000 -0.0058830264
0.9600000000 -0.0049231835
0.9640000000 -0.0040372821
0.9680000000 -0.0032290037
0.9720000000 -0.0025020297
0.9760000000 -0.0018600415
0.9800000000 -0.0013067205
0.9840000000 -0.0008457481
0.9880000000 -0.0004808056
0.9920000000 -0.0002155745
0.9960000000 -0.0000537361
1.0000000000 0.0000010281

981
NEB/examples/ESM_example/reference/Al001+H_bc3.out
View File

File diff suppressed because it is too large Load Diff

50
NEB/examples/ESM_example/reference/Al001+H_bc3.path
View File

@ -1,42 +1,42 @@
RESTART INFORMATION
27
30
50
0
NUMBER OF IMAGES
5
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-25.3317555269
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
-25.3317556016
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 0.000000000000 -0.000000000000 0.000384149060 0 0 1
0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000384736777 0 0 1
Image: 2
-25.3341997260
-25.3342029226
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
1.395886503559 1.395886503559 2.491453478106 -0.000000000000 -0.000000000000 -0.000155882303
1.402818266339 1.402818266339 2.477196312187 -0.000000000000 -0.000000000000 -0.000616780917
Image: 3
-25.3306919077
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
2.705822900526 2.705822900526 1.533286345534 -0.000000000000 -0.000000000000 0.000740856620
Image: 4
-25.3342002772
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.014902383523 4.014902383523 2.491246213565 0.000000000000 0.000000000000 -0.000132337623
Image: 5
-25.3317555811
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
-25.3307232075
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 0.000000000000 -0.000000000000 0.000382060643
2.705660977688 2.705660977688 1.460538420911 -0.000000000000 -0.000000000000 -0.000283269256
Image: 4
-25.3342031429
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.008162209510 4.008162209510 2.477055715444 0.000000000000 0.000000000000 -0.000614185195
Image: 5
-25.3317555639
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 0.000000000000 0.000372494725

6
NEB/examples/ESM_example/reference/Al001+H_bc3.xyz
View File

@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 0.7386713235 0.7386713235 1.3184203969
H 0.7423394543 0.7423394543 1.3108758296
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 1.4318598094 1.4318598094 0.8113801883
H 1.4317741236 1.4317741236 0.7728836446
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 2.1245948361 2.1245948361 1.3183107172
H 2.1210280896 2.1210280896 1.3108014290
5
Al 0.0000000000 0.0000000000 0.0000000000

144
NEB/examples/ESM_example/reference/Al001+H_bc3_1/Al001+H_bc3.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 294.3516328 -294.7111044 -0.3594717
-5.67 -0.0000 357.9564397 -358.4030325 -0.4465928
-5.50 0.0002 403.4431917 -403.9475179 -0.5043263
-5.33 0.0001 420.6874026 -421.2158412 -0.5284386
-5.17 0.0003 420.7906965 -421.3185904 -0.5278939
-5.00 0.0004 420.6759427 -421.2036295 -0.5276867
-4.83 0.0005 420.7964726 -421.3254622 -0.5289896
-4.67 0.0009 420.6749960 -421.2022296 -0.5272336
-4.50 0.0011 420.7912535 -421.3214771 -0.5302236
-4.33 0.0018 420.6834948 -421.2111223 -0.5276275
-4.17 0.0024 420.7765663 -421.3083320 -0.5317657
-4.00 0.0037 420.6979474 -421.2275609 -0.5296135
-3.83 0.0051 420.7552953 -421.2896376 -0.5343423
-3.67 0.0076 420.7128648 -421.2473117 -0.5344470
-3.50 0.0109 420.7302289 -421.2699772 -0.5397483
-3.33 0.0161 420.7211995 -421.2657341 -0.5445345
-3.17 0.0235 420.7018626 -421.2537582 -0.5518956
-3.00 0.0340 420.7138116 -421.2789189 -0.5651073
-2.83 0.0500 420.6650820 -421.2441565 -0.5790744
-2.67 0.0736 420.6771079 -421.2845946 -0.6074868
-2.50 0.1093 420.6036344 -421.2424207 -0.6387863
-2.33 0.1614 420.5855885 -421.2825728 -0.6969844
-2.17 0.2395 420.4782149 -421.2477065 -0.7694916
-2.00 0.3558 420.3845516 -421.2746306 -0.8900790
-1.83 0.5277 420.2018417 -421.2574688 -1.0556271
-1.67 0.7738 419.9519850 -421.2638795 -1.3118945
-1.50 1.1176 419.5870263 -421.2683143 -1.6812880
-1.33 1.5856 419.0264328 -421.2539069 -2.2274740
-1.17 2.1931 418.2589210 -421.2773577 -3.0184367
-1.00 2.9165 417.1048436 -421.2504791 -4.1456355
-0.83 3.6722 415.5584382 -421.2741839 -5.7157457
-0.67 4.3444 413.3943824 -421.1783643 -7.7839819
-0.50 4.8426 410.6183566 -421.8403376 -11.2219810
-0.33 5.1437 407.0602545 -422.7499649 -15.6897104
-0.17 5.2681 402.7456085 -421.8404392 -19.0948307
0.00 5.2511 397.6115270 -417.9029168 -20.2913898
0.17 5.1282 391.6710086 -410.7973017 -19.1262931
0.33 4.9303 384.9651341 -400.6975158 -15.7323816
0.50 4.6551 377.4700956 -388.7139259 -11.2438303
0.67 4.2713 369.3093480 -377.0677104 -7.7583624
0.83 3.7780 360.4415490 -366.0725296 -5.6309806
1.00 3.2448 351.0517997 -355.0720080 -4.0202083
1.17 2.7766 341.1100533 -344.0107619 -2.9007086
1.33 2.4204 330.7872255 -333.0042097 -2.2169842
1.50 2.1578 320.0588538 -321.9255276 -1.8666738
1.67 1.8436 309.0174128 -310.5949106 -1.5774978
1.83 1.3896 297.6972932 -298.8534155 -1.1561223
2.00 0.9480 286.1424586 -286.8933186 -0.7508601
2.17 0.6200 274.4811234 -274.9538100 -0.4726866
2.33 0.3966 262.6669223 -262.9740602 -0.3071379
2.50 0.2555 250.8593264 -251.0509960 -0.1916696
2.67 0.1629 238.9372657 -239.0638009 -0.1265352
2.83 0.1036 227.0640017 -227.1417645 -0.0777628
3.00 0.0653 215.1083499 -215.1605676 -0.0522178
3.17 0.0422 203.1932109 -203.2252283 -0.0320174
3.33 0.0272 191.2435242 -191.2644222 -0.0208981
3.50 0.0173 179.2885202 -179.3023302 -0.0138100
3.67 0.0111 167.3659252 -167.3734208 -0.0074956
3.83 0.0070 155.3692875 -155.3759331 -0.0066456
4.00 0.0048 143.4821430 -143.4839445 -0.0018015
4.17 0.0029 131.4465496 -131.4502028 -0.0036532
4.33 0.0021 119.5918414 -119.5915397 0.0003016
4.50 0.0011 107.5275154 -107.5296008 -0.0020855
4.67 0.0009 95.6926653 -95.6920253 0.0006400
4.83 0.0004 83.6168458 -83.6177501 -0.0009043
5.00 0.0004 71.7827140 -71.7825802 0.0001337
5.17 0.0002 59.7165984 -59.7164692 0.0001292
5.33 0.0001 47.8618907 -47.8625220 -0.0006313
5.50 0.0001 54.6517921 -54.6735181 -0.0217260
5.67 -0.0000 92.6607752 -92.7444974 -0.0837222
5.83 0.0001 151.7901255 -151.9557379 -0.1656124
6.00 -0.0001 222.3199064 -222.5853016 -0.2653952
-5.83 0.0001296 420.7390057 -421.2621260 -0.5231204
-5.67 -0.0000476 420.7389953 -421.2647432 -0.5257479
-5.50 0.0001683 420.7389845 -421.2625876 -0.5236031
-5.33 0.0000933 420.7389538 -421.2640929 -0.5251391
-5.17 0.0002561 420.7389042 -421.2633715 -0.5244672
-5.00 0.0003541 420.7388171 -421.2632194 -0.5244023
-4.83 0.0005102 420.7386749 -421.2642292 -0.5255543
-4.67 0.0008618 420.7384512 -421.2624022 -0.5239510
-4.50 0.0010825 420.7380987 -421.2648922 -0.5267935
-4.33 0.0017670 420.7375722 -421.2619066 -0.5243344
-4.17 0.0023619 420.7367787 -421.2651311 -0.5283524
-4.00 0.0036963 420.7356110 -421.2619124 -0.5263014
-3.83 0.0051152 420.7338785 -421.2648320 -0.5309536
-3.67 0.0075627 420.7313467 -421.2624601 -0.5311135
-3.50 0.0109063 420.7276463 -421.2640334 -0.5363871
-3.33 0.0160860 420.7222498 -421.2634337 -0.5411839
-3.17 0.0234720 420.7143604 -421.2629213 -0.5485609
-3.00 0.0340452 420.7028343 -421.2645849 -0.5617506
-2.83 0.0499727 420.6860213 -421.2617857 -0.5757644
-2.67 0.0736299 420.6614536 -421.2655951 -0.6041415
-2.50 0.1093138 420.6254461 -421.2609484 -0.6355023
-2.33 0.1614552 420.5724807 -421.2661548 -0.6936741
-2.17 0.2395497 420.4944396 -421.2606842 -0.7662446
-2.00 0.3558757 420.3792029 -421.2660391 -0.8868362
-1.83 0.5278399 420.2087139 -421.2611603 -1.0524463
-1.67 0.7739584 419.9563873 -421.2651551 -1.3087678
-1.50 1.1178089 419.5842005 -421.2624334 -1.6782329
-1.33 1.5857647 419.0391112 -421.2636514 -2.2245402
-1.17 2.1933246 418.2491851 -421.2647955 -3.0156104
-1.00 2.9167930 417.1215924 -421.2646052 -4.1430127
-0.83 3.6724557 415.5465484 -421.2598466 -5.7132982
-0.67 4.3446492 413.4097565 -421.1915757 -7.7818192
-0.50 4.8427069 410.6093937 -421.8294625 -11.2200688
-0.33 5.1436764 407.0693953 -422.7575183 -15.6881230
-0.17 5.2680074 402.7433586 -421.8368878 -19.0935291
0.00 5.2509444 397.6117670 -417.9021459 -20.2903789
0.17 5.1279595 391.6767865 -410.8023295 -19.1255431
0.33 4.9300238 384.9568438 -400.6886770 -15.7318332
0.50 4.6548349 377.4823022 -388.7257846 -11.2434823
0.67 4.2710754 369.2957853 -377.0539045 -7.7581192
0.83 3.7778422 360.4561431 -366.0870154 -5.6308723
1.00 3.2446269 351.0380670 -355.0582010 -4.0201340
1.17 2.7765033 341.1218404 -344.0225533 -2.9007129
1.33 2.4203192 330.7786452 -332.9956351 -2.2169899
1.50 2.1577103 320.0632128 -321.9299259 -1.8667131
1.67 1.8435444 309.0177784 -310.5953159 -1.5775374
1.83 1.3895919 297.6918207 -298.8479793 -1.1561586
2.00 0.9479736 286.1526620 -286.9035741 -0.7509120
2.17 0.6200261 274.4666886 -274.9393942 -0.4727057
2.33 0.3965743 262.6843655 -262.9915558 -0.3071903
2.50 0.2555247 250.8401930 -251.0318650 -0.1916720
2.67 0.1628995 238.9562651 -239.0828450 -0.1265800
2.83 0.1036016 227.0469399 -227.1246974 -0.0777576
3.00 0.0653468 215.1214778 -215.1737256 -0.0522478
3.17 0.0422087 203.1858026 -203.2178193 -0.0320166
3.33 0.0271572 191.2435611 -191.2644678 -0.0209067
3.50 0.0173479 179.2970901 -179.3109143 -0.0138243
3.67 0.0111319 167.3479145 -167.3553930 -0.0074785
3.83 0.0070416 155.3970075 -155.4036886 -0.0066811
4.00 0.0048263 143.4449947 -143.4467531 -0.0017584
4.17 0.0028736 131.4922430 -131.4959530 -0.0037100
4.33 0.0020668 119.5390320 -119.5386661 0.0003659
4.50 0.0010970 107.5855106 -107.5876683 -0.0021577
4.67 0.0009290 95.6318069 -95.6310912 0.0007156
4.83 0.0004367 83.6779684 -83.6789495 -0.0009811
5.00 0.0003658 71.7240551 -71.7238472 0.0002078
5.17 0.0001722 59.7700888 -59.7700277 0.0000611
5.33 0.0000931 47.8160942 -47.8166665 -0.0005724
5.50 0.0001186 35.8620834 -35.8611741 0.0009093
5.67 -0.0000464 23.9080584 -23.9092671 -0.0012087
5.83 0.0001122 11.9540341 -11.9526395 0.0013947
6.00 -0.0000885 -0.0000000 -0.0014563 -0.0014563

144
NEB/examples/ESM_example/reference/Al001+H_bc3_2/Al001+H_bc3.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 295.8036458 -295.9467828 -0.1431370
-5.67 -0.0000 359.7484314 -359.9280041 -0.1795727
-5.50 0.0001 405.4761178 -405.6775560 -0.2014383
-5.33 0.0001 422.8111816 -423.0231406 -0.2119591
-5.17 0.0002 422.9149996 -423.1263718 -0.2113722
-5.00 0.0004 422.7996946 -423.0108778 -0.2111832
-4.83 0.0004 422.9208529 -423.1332678 -0.2124150
-4.67 0.0009 422.7987927 -423.0094808 -0.2106880
-4.50 0.0010 422.9156786 -423.1292543 -0.2135758
-4.33 0.0017 422.8074113 -423.0184244 -0.2110131
-4.17 0.0023 422.9010163 -423.1160398 -0.2150235
-4.00 0.0036 422.8220455 -423.0349456 -0.2129000
-3.83 0.0052 422.8797673 -423.0972556 -0.2174883
-3.67 0.0075 422.8371790 -423.0547876 -0.2176087
-3.50 0.0111 422.8547183 -423.0775084 -0.2227901
-3.33 0.0163 422.8456875 -423.0732870 -0.2275995
-3.17 0.0240 422.8262986 -423.0612263 -0.2349277
-3.00 0.0348 422.8382793 -423.0865178 -0.2482385
-2.83 0.0513 422.7891930 -423.0515975 -0.2624045
-2.67 0.0755 422.8010001 -423.0922014 -0.2912014
-2.50 0.1121 422.7266359 -423.0498719 -0.3232360
-2.33 0.1656 422.7076310 -423.0901539 -0.3825228
-2.17 0.2454 422.5983149 -423.0551956 -0.4568807
-2.00 0.3639 422.5020652 -423.0821661 -0.5801009
-1.83 0.5379 422.3153464 -423.0650064 -0.7496601
-1.67 0.7864 422.0600146 -423.0713683 -1.0113538
-1.50 1.1318 421.6876804 -423.0758918 -1.3882114
-1.33 1.5999 421.1174594 -423.0613664 -1.9439070
-1.17 2.2039 420.3383519 -423.0849507 -2.7465988
-1.00 2.9196 419.1708311 -423.0579390 -3.8871079
-0.83 3.6620 417.6108641 -423.0817601 -5.4708959
-0.67 4.3169 415.4345780 -422.9858569 -7.5512790
-0.50 4.7983 412.6508010 -423.6478670 -10.9970660
-0.33 5.0926 409.0913857 -424.5575155 -15.4661298
-0.17 5.2332 404.7831122 -423.6479030 -18.8647908
0.00 5.2628 399.6602787 -419.7105371 -20.0502584
0.17 5.2126 393.7288776 -412.6046945 -18.8758169
0.33 5.0918 387.0192283 -402.5052087 -15.4859804
0.50 4.8820 379.4956613 -390.5212355 -11.0255742
0.67 4.5555 371.2719583 -378.8755334 -7.6035751
0.83 4.1273 362.2972520 -367.8795487 -5.5822967
1.00 3.6464 352.7475047 -356.8865098 -4.1390052
1.17 3.1706 342.5846547 -345.8008399 -3.2161852
1.33 2.6352 331.9827856 -334.4963759 -2.5135903
1.50 1.9857 320.9452425 -322.7507107 -1.8054681
1.67 1.3793 309.6197886 -310.8108500 -1.1910615
1.83 0.9212 298.0828053 -298.8533045 -0.7704992
2.00 0.6007 286.3812853 -286.8892537 -0.5079683
2.17 0.3918 274.6267647 -274.9541110 -0.3273462
2.33 0.2543 262.7545224 -262.9739047 -0.2193822
2.50 0.1651 250.9114793 -251.0511389 -0.1396596
2.67 0.1067 238.9676664 -239.0636541 -0.0959877
2.83 0.0698 227.0817943 -227.1419098 -0.0601154
3.00 0.0459 215.1184740 -215.1604350 -0.0419609
3.17 0.0303 203.1990072 -203.2253364 -0.0263292
3.33 0.0201 191.2466898 -191.2643496 -0.0176598
3.50 0.0131 179.2901858 -179.3023582 -0.0121724
3.67 0.0089 167.3669042 -167.3734439 -0.0065397
3.83 0.0057 155.3696014 -155.3758557 -0.0062543
4.00 0.0041 143.4825270 -143.4840763 -0.0015492
4.17 0.0025 131.4464062 -131.4500204 -0.0036142
4.33 0.0018 119.5921263 -119.5917660 0.0003603
4.50 0.0011 107.5272281 -107.5293405 -0.0021124
4.67 0.0008 95.6929597 -95.6923076 0.0006521
4.83 0.0005 83.6165265 -83.6174596 -0.0009332
5.00 0.0003 71.7829995 -71.7828643 0.0001352
5.17 0.0003 59.7163162 -59.7162060 0.0001101
5.33 0.0000 47.8621185 -47.8627506 -0.0006320
5.50 0.0002 54.7428619 -54.7510030 -0.0081412
5.67 -0.0001 92.9927728 -93.0270494 -0.0342766
5.83 0.0001 152.4620966 -152.5275858 -0.0654892
6.00 -0.0001 223.3818984 -223.4890625 -0.1071641
-5.83 0.0000918 422.9045735 -423.1112819 -0.2067084
-5.67 -0.0000240 422.9045701 -423.1138810 -0.2093109
-5.50 0.0001011 422.9045657 -423.1117532 -0.2071875
-5.33 0.0001253 422.9045479 -423.1132237 -0.2086758
-5.17 0.0001766 422.9045106 -423.1125407 -0.2080301
-5.00 0.0003765 422.9044435 -423.1123502 -0.2079067
-4.83 0.0004319 422.9043221 -423.1133949 -0.2090728
-4.67 0.0008536 422.9041276 -423.1115396 -0.2074120
-4.50 0.0010223 422.9038082 -423.1140486 -0.2102404
-4.33 0.0017293 422.9033225 -423.1110550 -0.2077325
-4.17 0.0023341 422.9025758 -423.1142758 -0.2117000
-4.00 0.0036288 422.9014601 -423.1110723 -0.2096122
-3.83 0.0051441 422.8997875 -423.1139665 -0.2141790
-3.67 0.0075628 422.8973139 -423.1116281 -0.2143142
-3.50 0.0110924 422.8936675 -423.1131628 -0.2194953
-3.33 0.0162718 422.8883005 -423.1126032 -0.2243027
-3.17 0.0239705 422.8804066 -423.1120528 -0.2316462
-3.00 0.0348020 422.8688016 -423.1137487 -0.2449472
-2.83 0.0513021 422.8517885 -423.1109263 -0.2591377
-2.67 0.0755533 422.8268177 -423.1147472 -0.2879295
-2.50 0.1121690 422.7901076 -423.1101024 -0.3199948
-2.33 0.1656944 422.7359960 -423.1152928 -0.3792968
-2.17 0.2455374 422.6561548 -423.1098519 -0.4536971
-2.00 0.3640062 422.5381943 -423.1151651 -0.5769708
-1.83 0.5380392 422.3637381 -423.1103370 -0.7465989
-1.67 0.7865414 422.1058749 -423.1142759 -1.0084011
-1.50 1.1320056 421.7262344 -423.1116106 -1.3853762
-1.33 1.6000524 421.1715327 -423.1127771 -1.9412443
-1.17 2.2039940 420.3698543 -423.1139623 -2.7441079
-1.00 2.9194448 419.2289290 -423.1137466 -3.8848176
-0.83 3.6616478 417.6402176 -423.1089926 -5.4687750
-0.67 4.3162670 415.4914691 -423.0407424 -7.5492733
-0.50 4.7973630 412.6834950 -423.6785799 -10.9950849
-0.33 5.0917215 409.1427054 -424.6067161 -15.4640107
-0.17 5.2326368 404.8235398 -423.6859721 -18.8624323
0.00 5.2633637 399.7038347 -419.7513785 -20.0475437
0.17 5.2147018 393.7784830 -412.6513762 -18.8728932
0.33 5.0958780 387.0548202 -402.5379548 -15.4831347
0.50 4.8879602 379.5513040 -390.5747647 -11.0234607
0.67 4.5638933 371.3001968 -378.9033106 -7.6031138
0.83 4.1378388 362.3509561 -367.9357172 -5.5847611
1.00 3.6574772 352.7682873 -356.9148895 -4.1466022
1.17 3.1784589 342.6249527 -345.8490681 -3.2241154
1.33 2.6319491 331.9953605 -334.5063040 -2.5109435
1.50 1.9740193 320.9640314 -322.7579211 -1.7938897
1.67 1.3683392 309.6294150 -310.8106259 -1.1812109
1.83 0.9130112 298.0830932 -298.8479326 -0.7648394
2.00 0.5952986 286.3950954 -286.8995015 -0.5044061
2.17 0.3884399 274.6144281 -274.9396631 -0.3252350
2.33 0.2520700 262.7733524 -262.9914598 -0.2181075
2.50 0.1637955 250.8930262 -251.0319311 -0.1389049
2.67 0.1058282 238.9872216 -239.0827821 -0.0955605
2.83 0.0693437 227.0649193 -227.1247617 -0.0598425
3.00 0.0455816 215.1318328 -215.1736609 -0.0418281
3.17 0.0301291 203.1916539 -203.2178818 -0.0262279
3.33 0.0199561 191.2467908 -191.2644102 -0.0176193
3.50 0.0130256 179.2988299 -179.3109645 -0.0121346
3.67 0.0088667 167.3488346 -167.3553522 -0.0065175
3.83 0.0056997 155.3974717 -155.4037187 -0.0062470
4.00 0.0040528 143.4452118 -143.4467342 -0.0015224
4.17 0.0024525 131.4923346 -131.4959608 -0.0036262
4.33 0.0018321 119.5390650 -119.5386685 0.0003965
4.50 0.0010620 107.5855200 -107.5876571 -0.0021372
4.67 0.0008199 95.6318028 -95.6311093 0.0006935
4.83 0.0004788 83.6779630 -83.6789268 -0.0009638
5.00 0.0002937 71.7240472 -71.7238722 0.0001750
5.17 0.0002397 59.7700843 -59.7700029 0.0000814
5.33 0.0000405 47.8160879 -47.8166891 -0.0006012
5.50 0.0001549 35.8620791 -35.8611556 0.0009235
5.67 -0.0000755 23.9080537 -23.9092801 -0.0012264
5.83 0.0001134 11.9540316 -11.9526328 0.0013987
6.00 -0.0000876 0.0000000 -0.0014563 -0.0014563

144
NEB/examples/ESM_example/reference/Al001+H_bc3_3/Al001+H_bc3.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0000 297.9405243 -297.8592293 0.0812949
-5.67 0.0000 362.3856323 -362.2881809 0.0974513
-5.50 0.0001 408.4678814 -408.3550562 0.1128252
-5.33 0.0000 425.9366245 -425.8203190 0.1163055
-5.17 0.0003 426.0411965 -425.9241546 0.1170420
-5.00 0.0002 425.9250431 -425.8080021 0.1170410
-4.83 0.0006 426.0471011 -425.9310790 0.1160220
-4.67 0.0007 425.9241317 -425.8066017 0.1175301
-4.50 0.0012 426.0418977 -425.9270454 0.1148523
-4.33 0.0016 425.9328111 -425.8155864 0.1172247
-4.17 0.0025 426.0271234 -425.9137721 0.1133513
-4.00 0.0038 425.9475270 -425.8321803 0.1153467
-3.83 0.0054 426.0056536 -425.8949053 0.1107483
-3.67 0.0081 425.9626465 -425.8521107 0.1105359
-3.50 0.0117 425.9801865 -425.8750681 0.1051184
-3.33 0.0175 425.9708287 -425.8706982 0.1001305
-3.17 0.0255 425.9509012 -425.8587030 0.0921982
-3.00 0.0373 425.9623334 -425.8840041 0.0783293
-2.83 0.0545 425.9119230 -425.8490088 0.0629142
-2.67 0.0806 425.9223917 -425.8897419 0.0326498
-2.50 0.1188 425.8453691 -425.8472412 -0.0018721
-2.33 0.1748 425.8232143 -425.8877239 -0.0645096
-2.17 0.2574 425.7088443 -425.8525478 -0.1437035
-2.00 0.3793 425.6060959 -425.8797409 -0.2736450
-1.83 0.5570 425.4102347 -425.8623656 -0.4521310
-1.67 0.8078 425.1429881 -425.8689249 -0.7259368
-1.50 1.1544 424.7554800 -425.8732804 -1.1178004
-1.33 1.6202 424.1665282 -425.8588828 -1.6923546
-1.17 2.2194 423.3658671 -425.8823905 -2.5165234
-1.00 2.9236 422.1741672 -425.8553927 -3.6812255
-0.83 3.6504 420.5898509 -425.8792746 -5.2894237
-0.67 4.2876 418.3906111 -425.7832220 -7.3926109
-0.50 4.7629 415.5886176 -426.4454864 -10.8568688
-0.33 5.0790 412.0157260 -427.3547553 -15.3390294
-0.17 5.2846 407.6957420 -426.4456767 -18.7499347
0.00 5.4242 402.5526059 -422.5075739 -19.9549680
0.17 5.5155 396.5757693 -415.4027711 -18.8270018
0.33 5.5520 389.7741492 -405.3017283 -15.5275791
0.50 5.4781 382.0881379 -393.3269195 -11.2387816
0.67 5.2142 373.6117980 -381.6495840 -8.0377860
0.83 4.6291 364.2859770 -370.3486436 -6.0626666
1.00 3.7262 354.3122297 -358.6360404 -4.3238107
1.17 2.7734 343.7134578 -346.6604295 -2.9469716
1.33 1.9715 332.7340928 -334.7212012 -1.9871084
1.50 1.3630 321.4163510 -322.7535446 -1.3371936
1.67 0.9302 309.9046380 -310.8057908 -0.9011529
1.83 0.6257 298.2505791 -298.8540936 -0.6035145
2.00 0.4172 286.4776655 -286.8886921 -0.4110266
2.17 0.2773 274.6807258 -274.9545950 -0.2738692
2.33 0.1859 262.7834842 -262.9734757 -0.1899915
2.50 0.1250 250.9266519 -251.0515095 -0.1248576
2.67 0.0840 238.9747826 -239.0633505 -0.0885679
2.83 0.0567 227.0849792 -227.1421372 -0.0571581
3.00 0.0385 215.1192796 -215.1602907 -0.0410111
3.17 0.0266 203.1989888 -203.2253932 -0.0264044
3.33 0.0180 191.2462063 -191.2643815 -0.0181752
3.50 0.0125 179.2895736 -179.3022399 -0.0126663
3.67 0.0083 167.3665028 -167.3736430 -0.0071402
3.83 0.0059 155.3689922 -155.3755845 -0.0065923
4.00 0.0039 143.4824799 -143.4844078 -0.0019280
4.17 0.0028 131.4458682 -131.4496424 -0.0037742
4.33 0.0018 119.5923749 -119.5921746 0.0002002
4.50 0.0012 107.5267289 -107.5289180 -0.0021892
4.67 0.0009 95.6933766 -95.6927268 0.0006498
4.83 0.0005 83.6160658 -83.6170605 -0.0009947
5.00 0.0004 71.7834512 -71.7832278 0.0002233
5.17 0.0001 59.7159275 -59.7158920 0.0000356
5.33 0.0002 47.8624906 -47.8630038 -0.0005132
5.50 -0.0000 54.8769099 -54.8710229 0.0058871
5.67 0.0001 93.4813903 -93.4642618 0.0171285
5.83 -0.0000 153.4510281 -153.4126897 0.0383384
6.00 0.0000 224.9448076 -224.8877492 0.0570583
-5.83 -0.0000454 426.2242919 -426.0795664 0.1447256
-5.67 0.0000570 426.2242888 -426.0820796 0.1422092
-5.50 0.0000581 426.2242791 -426.0800021 0.1442770
-5.33 0.0000973 426.2242599 -426.0814621 0.1427977
-5.17 0.0002393 426.2242238 -426.0807493 0.1434746
-5.00 0.0002521 426.2241541 -426.0806257 0.1435284
-4.83 0.0005903 426.2240396 -426.0815730 0.1424666
-4.67 0.0006933 426.2238400 -426.0798362 0.1440038
-4.50 0.0012370 426.2235260 -426.0822172 0.1413089
-4.33 0.0016209 426.2230271 -426.0793488 0.1436783
-4.17 0.0026123 426.2222696 -426.0824595 0.1398101
-4.00 0.0037392 426.2211120 -426.0793397 0.1417722
-3.83 0.0055500 426.2193714 -426.0821854 0.1371859
-3.67 0.0080875 426.2167716 -426.0798544 0.1369172
-3.50 0.0118798 426.2129166 -426.0814250 0.1314916
-3.33 0.0176570 426.2072146 -426.0807880 0.1264265
-3.17 0.0256676 426.1987801 -426.0803507 0.1184294
-3.00 0.0376296 426.1863596 -426.0819073 0.1044522
-2.83 0.0548848 426.1681080 -426.0792378 0.0888702
-2.67 0.0811882 426.1413266 -426.0829068 0.0584197
-2.50 0.1194343 426.1019541 -426.0783971 0.0235569
-2.33 0.1758164 426.0440454 -426.0834847 -0.0394393
-2.17 0.2584769 425.9588609 -426.0781007 -0.1192398
-2.00 0.3808178 425.8335570 -426.0834137 -0.2498568
-1.83 0.5585067 425.6491845 -426.0785224 -0.4293380
-1.67 0.8094990 425.3782843 -426.0825893 -0.7043050
-1.50 1.1559289 424.9821045 -426.0797358 -1.0976312
-1.33 1.6215124 424.4072465 -426.0811397 -1.6738932
-1.17 2.2200244 423.5821524 -426.0820557 -2.4999033
-1.00 2.9232560 422.4154519 -426.0821173 -3.6666654
-0.83 3.6493379 420.8004236 -426.0771078 -5.2766842
-0.67 4.2863136 418.6272804 -426.0090558 -7.3817754
-0.50 4.7638806 415.7993155 -426.6467932 -10.8474777
-0.33 5.0840732 412.2432984 -427.5748841 -15.3315857
-0.17 5.2972534 407.9094693 -426.6543878 -18.7449185
0.00 5.4469366 402.7645944 -422.7192694 -19.9546750
0.17 5.5532055 396.7854774 -415.6201731 -18.8346956
0.33 5.6030738 389.9559724 -405.5056268 -15.5496544
0.50 5.5357959 382.2692493 -393.5536253 -11.2843760
0.67 5.2538301 373.7367948 -381.8118113 -8.0750165
0.83 4.6115748 364.4039139 -370.4442336 -6.0403196
1.00 3.6708300 354.3682875 -358.6307388 -4.2624513
1.17 2.7207452 343.7700675 -346.6696185 -2.8995510
1.33 1.9306450 332.7527519 -334.7130074 -1.9602555
1.50 1.3360502 321.4370186 -322.7577248 -1.3207061
1.67 0.9127170 309.9143228 -310.8063624 -0.8920396
1.83 0.6143787 298.2501687 -298.8485022 -0.5983335
2.00 0.4102865 286.4906495 -286.8991082 -0.4084587
2.17 0.2731978 274.6674052 -274.9400078 -0.2726026
2.33 0.1837660 262.8016786 -262.9911515 -0.1894729
2.50 0.1235843 250.9074254 -251.0321971 -0.1247717
2.67 0.0834201 238.9939745 -239.0825658 -0.0885913
2.83 0.0562292 227.0675776 -227.1249237 -0.0573461
3.00 0.0384176 215.1324421 -215.1735546 -0.0411125
3.17 0.0264900 203.1913447 -203.2179346 -0.0265899
3.33 0.0180595 191.2461446 -191.2644055 -0.0182610
3.50 0.0124447 179.2981390 -179.3109288 -0.0127898
3.67 0.0083196 167.3482100 -167.3554187 -0.0072087
3.83 0.0059542 155.3969802 -155.4036320 -0.0066517
4.00 0.0039166 143.4448374 -143.4468305 -0.0019931
4.17 0.0028384 131.4920788 -131.4958653 -0.0037865
4.33 0.0017730 119.5388880 -119.5387543 0.0001337
4.50 0.0013184 107.5854153 -107.5875884 -0.0021730
4.67 0.0008506 95.6317423 -95.6311560 0.0005863
4.83 0.0005687 83.6779360 -83.6789050 -0.0009690
5.00 0.0004039 71.7240408 -71.7238688 0.0001719
5.17 0.0001701 59.7700856 -59.7700296 0.0000560
5.33 0.0002219 47.8160989 -47.8166431 -0.0005442
5.50 -0.0000068 35.8620841 -35.8612157 0.0008684
5.67 0.0001273 23.9080631 -23.9092124 -0.0011493
5.83 -0.0000718 11.9540295 -11.9527013 0.0013282
6.00 0.0000790 -0.0000000 -0.0013936 -0.0013936

144
NEB/examples/ESM_example/reference/Al001+H_bc3_4/Al001+H_bc3.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 295.8024212 -295.9471965 -0.1447752
-5.67 -0.0000 359.7469201 -359.9285147 -0.1815946
-5.50 0.0001 405.4744033 -405.6781352 -0.2037318
-5.33 0.0001 422.8093905 -423.0237458 -0.2143553
-5.17 0.0002 422.9132081 -423.1269769 -0.2137689
-5.00 0.0004 422.7979036 -423.0114829 -0.2135793
-4.83 0.0004 422.9190613 -423.1338730 -0.2148117
-4.67 0.0009 422.7970017 -423.0100858 -0.2130841
-4.50 0.0010 422.9138870 -423.1298595 -0.2159725
-4.33 0.0017 422.8056202 -423.0190295 -0.2134092
-4.17 0.0023 422.8992248 -423.1166450 -0.2174202
-4.00 0.0036 422.8202543 -423.0355506 -0.2152963
-3.83 0.0052 422.8779758 -423.0978608 -0.2198851
-3.67 0.0075 422.8353875 -423.0553927 -0.2200052
-3.50 0.0111 422.8529265 -423.0781136 -0.2251871
-3.33 0.0163 422.8438955 -423.0738921 -0.2299966
-3.17 0.0240 422.8245064 -423.0618315 -0.2373251
-3.00 0.0348 422.8364868 -423.0871229 -0.2506361
-2.83 0.0513 422.7874007 -423.0522026 -0.2648019
-2.67 0.0755 422.7992080 -423.0928066 -0.2935986
-2.50 0.1121 422.7248454 -423.0504770 -0.3256316
-2.33 0.1656 422.7058431 -423.0907591 -0.3849160
-2.17 0.2454 422.5965320 -423.0558006 -0.4592686
-2.00 0.3639 422.5002903 -423.0827713 -0.5824810
-1.83 0.5378 422.3135843 -423.0656115 -0.7520272
-1.67 0.7863 422.0582714 -423.0719735 -1.0137022
-1.50 1.1317 421.6859644 -423.0764969 -1.3905325
-1.33 1.5998 421.1157816 -423.0619716 -1.9461899
-1.17 2.2038 420.3367264 -423.0855559 -2.7488295
-1.00 2.9194 419.1692761 -423.0585440 -3.8892679
-0.83 3.6619 417.6094010 -423.0823653 -5.4729643
-0.67 4.3168 415.4332312 -422.9864619 -7.5532307
-0.50 4.7982 412.6495953 -423.6484723 -10.9988770
-0.33 5.0925 409.0903442 -424.5581205 -15.4677762
-0.17 5.2331 404.7822516 -423.6485083 -18.8662567
0.00 5.2628 399.6596065 -419.7111421 -20.0515356
0.17 5.2127 393.7283887 -412.6052997 -18.8769110
0.33 5.0920 387.0189048 -402.5058138 -15.4869090
0.50 4.8822 379.4954744 -390.5218405 -11.0263661
0.67 4.5557 371.2718715 -378.8761388 -7.6042673
0.83 4.1276 362.2972254 -367.8801536 -5.5829282
1.00 3.6466 352.7474981 -356.8871242 -4.1396261
1.17 3.1707 342.5846342 -345.8013729 -3.2167387
1.33 2.6352 331.9827304 -334.4966520 -2.5139216
1.50 1.9856 320.9451569 -322.7507543 -1.8055973
1.67 1.3792 309.6196927 -310.8108408 -1.1911481
1.83 0.9212 298.0827163 -298.8533057 -0.7705894
2.00 0.6006 286.3812122 -286.8892530 -0.5080408
2.17 0.3918 274.6267095 -274.9541114 -0.3274019
2.33 0.2543 262.7544833 -262.9739045 -0.2194212
2.50 0.1652 250.9114526 -251.0511389 -0.1396863
2.67 0.1067 238.9676492 -239.0636541 -0.0960049
2.83 0.0698 227.0817834 -227.1419097 -0.0601263
3.00 0.0459 215.1184673 -215.1604351 -0.0419678
3.17 0.0303 203.1990031 -203.2253363 -0.0263332
3.33 0.0201 191.2466873 -191.2643497 -0.0176624
3.50 0.0131 179.2901844 -179.3023581 -0.0121737
3.67 0.0089 167.3669032 -167.3734440 -0.0065408
3.83 0.0057 155.3696009 -155.3758556 -0.0062547
4.00 0.0041 143.4825264 -143.4840764 -0.0015499
4.17 0.0025 131.4464060 -131.4500203 -0.0036143
4.33 0.0018 119.5921258 -119.5917661 0.0003597
4.50 0.0011 107.5272281 -107.5293405 -0.0021123
4.67 0.0008 95.6929593 -95.6923077 0.0006516
4.83 0.0005 83.6165266 -83.6174596 -0.0009330
5.00 0.0003 71.7829992 -71.7828643 0.0001349
5.17 0.0003 59.7163164 -59.7162060 0.0001103
5.33 0.0000 47.8621183 -47.8627506 -0.0006323
5.50 0.0002 54.7427851 -54.7510290 -0.0082439
5.67 -0.0001 92.9924929 -93.0271440 -0.0346511
5.83 0.0001 152.4615299 -152.5277773 -0.0662474
6.00 -0.0001 223.3810028 -223.4893651 -0.1083623
-5.83 0.0000919 422.9052156 -423.1116923 -0.2064767
-5.67 -0.0000241 422.9052122 -423.1142915 -0.2090793
-5.50 0.0001012 422.9052077 -423.1121636 -0.2069559
-5.33 0.0001252 422.9051900 -423.1136343 -0.2084443
-5.17 0.0001767 422.9051526 -423.1129511 -0.2077985
-5.00 0.0003764 422.9050856 -423.1127607 -0.2076752
-4.83 0.0004320 422.9049642 -423.1138054 -0.2088412
-4.67 0.0008535 422.9047697 -423.1119501 -0.2071804
-4.50 0.0010224 422.9044503 -423.1144591 -0.2100088
-4.33 0.0017294 422.9039646 -423.1114655 -0.2075009
-4.17 0.0023342 422.9032179 -423.1146863 -0.2114684
-4.00 0.0036290 422.9021022 -423.1114828 -0.2093805
-3.83 0.0051442 422.9004296 -423.1143771 -0.2139475
-3.67 0.0075632 422.8979559 -423.1120385 -0.2140826
-3.50 0.0110925 422.8943094 -423.1135733 -0.2192639
-3.33 0.0162722 422.8889423 -423.1130137 -0.2240714
-3.17 0.0239707 422.8810482 -423.1124633 -0.2314151
-3.00 0.0348023 422.8694430 -423.1141592 -0.2447162
-2.83 0.0513024 422.8524297 -423.1113367 -0.2589070
-2.67 0.0755536 422.8274586 -423.1151577 -0.2876991
-2.50 0.1121695 422.7907482 -423.1105129 -0.3197647
-2.33 0.1656947 422.7366362 -423.1157033 -0.3790671
-2.17 0.2455381 422.6567946 -423.1102623 -0.4534678
-2.00 0.3640069 422.5388335 -423.1155757 -0.5767422
-1.83 0.5380411 422.3643766 -423.1107474 -0.7463708
-1.67 0.7865443 422.1065124 -423.1146865 -1.0081741
-1.50 1.1320102 421.7268704 -423.1120210 -1.3851506
-1.33 1.6000583 421.1721667 -423.1131876 -1.9410209
-1.17 2.2040016 420.3704852 -423.1143727 -2.7438876
-1.00 2.9194536 419.2295556 -423.1141571 -3.8846015
-0.83 3.6616573 417.6408386 -423.1094031 -5.4685645
-0.67 4.3162766 415.4920831 -423.0411528 -7.5490697
-0.50 4.7973721 412.6841005 -423.6789905 -10.9948899
-0.33 5.0917312 409.1433011 -424.6071265 -15.4638254
-0.17 5.2326480 404.8241241 -423.6863827 -18.8622586
0.00 5.2633820 399.7044059 -419.7517888 -20.0473829
0.17 5.2147302 393.7790381 -412.6517868 -18.8727487
0.33 5.0959197 387.0553548 -402.5383652 -15.4830104
0.50 4.8880141 379.5518119 -390.5751751 -11.0233633
0.67 4.5639649 371.3006696 -378.9037212 -7.6030516
0.83 4.1379250 362.3513828 -367.9361278 -5.5847450
1.00 3.6575662 352.7686549 -356.9153059 -4.1466511
1.17 3.1785141 342.6252479 -345.8494241 -3.2241762
1.33 2.6318960 331.9955760 -334.5064823 -2.5109063
1.50 1.9738907 320.9641749 -322.7579465 -1.7937717
1.67 1.3682230 309.6295050 -310.8106199 -1.1811149
1.83 0.9129246 298.0831472 -298.8479335 -0.7647863
2.00 0.5952419 286.3951268 -286.8995010 -0.5043742
2.17 0.3884040 274.6144457 -274.9396634 -0.3252177
2.33 0.2520469 262.7733617 -262.9914597 -0.2180980
2.50 0.1637819 250.8930310 -251.0319311 -0.1389001
2.67 0.1058202 238.9872239 -239.0827821 -0.0955582
2.83 0.0693398 227.0649203 -227.1247617 -0.0598413
3.00 0.0455791 215.1318332 -215.1736610 -0.0418278
3.17 0.0301283 203.1916541 -203.2178817 -0.0262276
3.33 0.0199555 191.2467910 -191.2644103 -0.0176193
3.50 0.0130257 179.2988301 -179.3109644 -0.0121344
3.67 0.0088666 167.3488348 -167.3553523 -0.0065174
3.83 0.0056999 155.3974719 -155.4037187 -0.0062468
4.00 0.0040529 143.4452120 -143.4467342 -0.0015222
4.17 0.0024525 131.4923348 -131.4959608 -0.0036260
4.33 0.0018322 119.5390651 -119.5386685 0.0003966
4.50 0.0010618 107.5855201 -107.5876572 -0.0021371
4.67 0.0008200 95.6318029 -95.6311093 0.0006937
4.83 0.0004787 83.6779631 -83.6789269 -0.0009638
5.00 0.0002938 71.7240473 -71.7238721 0.0001751
5.17 0.0002395 59.7700844 -59.7700029 0.0000814
5.33 0.0000406 47.8160879 -47.8166891 -0.0006011
5.50 0.0001548 35.8620792 -35.8611557 0.0009235
5.67 -0.0000755 23.9080537 -23.9092801 -0.0012263
5.83 0.0001134 11.9540316 -11.9526328 0.0013987
6.00 -0.0000877 0.0000000 -0.0014563 -0.0014563

144
NEB/examples/ESM_example/reference/Al001+H_bc3_5/Al001+H_bc3.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 294.3550531 -294.7111044 -0.3560513
-5.67 -0.0000 357.9606609 -358.4030325 -0.4423716
-5.50 0.0002 403.4479804 -403.9475179 -0.4995376
-5.33 0.0001 420.6924052 -421.2158412 -0.5234360
-5.17 0.0003 420.7957003 -421.3185904 -0.5228901
-5.00 0.0004 420.6809451 -421.2036295 -0.5226844
-4.83 0.0005 420.8014762 -421.3254622 -0.5239861
-4.67 0.0009 420.6799977 -421.2022296 -0.5222319
-4.50 0.0011 420.7962559 -421.3214771 -0.5252212
-4.33 0.0018 420.6884950 -421.2111223 -0.5226273
-4.17 0.0024 420.7815662 -421.3083320 -0.5267657
-4.00 0.0037 420.7029445 -421.2275609 -0.5246164
-3.83 0.0051 420.7602906 -421.2896376 -0.5293470
-3.67 0.0076 420.7178561 -421.2473117 -0.5294556
-3.50 0.0109 420.7352160 -421.2699772 -0.5347612
-3.33 0.0161 420.7261806 -421.2657341 -0.5395535
-3.17 0.0235 420.7068355 -421.2537582 -0.5469227
-3.00 0.0341 420.7187739 -421.2789189 -0.5601449
-2.83 0.0500 420.6700293 -421.2441565 -0.5741272
-2.67 0.0737 420.6820356 -421.2845946 -0.6025590
-2.50 0.1093 420.6085348 -421.2424207 -0.6338860
-2.33 0.1615 420.5904530 -421.2825728 -0.6921198
-2.17 0.2396 420.4830306 -421.2477065 -0.7646759
-2.00 0.3559 420.3893027 -421.2746306 -0.8853279
-1.83 0.5279 420.2065055 -421.2574688 -1.0509634
-1.67 0.7741 419.9565317 -421.2638795 -1.3073478
-1.50 1.1180 419.5914166 -421.2683143 -1.6768977
-1.33 1.5860 419.0306160 -421.2539069 -2.2232908
-1.17 2.1935 418.2628367 -421.2773577 -3.0145211
-1.00 2.9170 417.1084236 -421.2504791 -4.1420555
-0.83 3.6726 415.5616165 -421.2741839 -5.7125674
-0.67 4.3447 413.3971027 -421.1783643 -7.7812615
-0.50 4.8426 410.6205848 -421.8403376 -11.2197528
-0.33 5.1435 407.0619836 -422.7499649 -15.6879813
-0.17 5.2678 402.7468636 -421.8404392 -19.0935757
0.00 5.2507 397.6123598 -417.9029168 -20.2905570
0.17 5.1277 391.6714901 -410.7973017 -19.1258116
0.33 4.9298 384.9653437 -400.6975158 -15.7321721
0.50 4.6546 377.4701106 -388.7139259 -11.2438153
0.67 4.2709 369.3092377 -377.0677104 -7.7584728
0.83 3.7778 360.4413681 -366.0725296 -5.6311615
1.00 3.2446 351.0515899 -355.0720080 -4.0204181
1.17 2.7765 341.1098412 -344.0107619 -2.9009208
1.33 2.4203 330.7870281 -333.0042097 -2.2171816
1.50 2.1577 320.0586796 -321.9255276 -1.8668481
1.67 1.8436 309.0172653 -310.5949106 -1.5776454
1.83 1.3896 297.6971718 -298.8534155 -1.1562438
2.00 0.9480 286.1423607 -286.8933186 -0.7509580
2.17 0.6201 274.4810464 -274.9538100 -0.4727636
2.33 0.3966 262.6668624 -262.9740602 -0.3071978
2.50 0.2555 250.8592811 -251.0509960 -0.1917149
2.67 0.1629 238.9372311 -239.0638009 -0.1265698
2.83 0.1036 227.0639760 -227.1417645 -0.0777885
3.00 0.0654 215.1083301 -215.1605676 -0.0522375
3.17 0.0422 203.1931961 -203.2252283 -0.0320321
3.33 0.0272 191.2435128 -191.2644222 -0.0209094
3.50 0.0173 179.2885115 -179.3023302 -0.0138187
3.67 0.0111 167.3659189 -167.3734208 -0.0075019
3.83 0.0070 155.3692823 -155.3759331 -0.0066508
4.00 0.0048 143.4821399 -143.4839445 -0.0018047
4.17 0.0029 131.4465465 -131.4502028 -0.0036563
4.33 0.0021 119.5918402 -119.5915397 0.0003005
4.50 0.0011 107.5275135 -107.5296008 -0.0020874
4.67 0.0009 95.6926653 -95.6920253 0.0006399
4.83 0.0004 83.6168446 -83.6177501 -0.0009055
5.00 0.0004 71.7827144 -71.7825802 0.0001342
5.17 0.0002 59.7165976 -59.7164692 0.0001284
5.33 0.0001 47.8618911 -47.8625220 -0.0006308
5.50 0.0001 54.6520066 -54.6735181 -0.0215115
5.67 -0.0000 92.6615572 -92.7444974 -0.0829402
5.83 0.0001 151.7917084 -151.9557379 -0.1640296
6.00 -0.0001 222.3224080 -222.5853016 -0.2628936
-5.83 0.0001296 420.7411332 -421.2621260 -0.5209928
-5.67 -0.0000476 420.7411229 -421.2647432 -0.5236204
-5.50 0.0001683 420.7411120 -421.2625876 -0.5214756
-5.33 0.0000934 420.7410814 -421.2640929 -0.5230115
-5.17 0.0002562 420.7410318 -421.2633715 -0.5223397
-5.00 0.0003544 420.7409446 -421.2632194 -0.5222748
-4.83 0.0005105 420.7408024 -421.2642292 -0.5234268
-4.67 0.0008623 420.7405786 -421.2624022 -0.5218236
-4.50 0.0010833 420.7402259 -421.2648922 -0.5246663
-4.33 0.0017681 420.7396991 -421.2619066 -0.5222075
-4.17 0.0023635 420.7389052 -421.2651311 -0.5262259
-4.00 0.0036985 420.7377367 -421.2619124 -0.5241757
-3.83 0.0051183 420.7360031 -421.2648320 -0.5288289
-3.67 0.0075671 420.7334698 -421.2624601 -0.5289904
-3.50 0.0109125 420.7297671 -421.2640334 -0.5342662
-3.33 0.0160945 420.7243675 -421.2634337 -0.5390662
-3.17 0.0234833 420.7164737 -421.2629213 -0.5464477
-3.00 0.0340600 420.7049413 -421.2645849 -0.5596436
-2.83 0.0499921 420.6881199 -421.2617857 -0.5736659
-2.67 0.0736550 420.6635406 -421.2655951 -0.6020544
-2.50 0.1093462 420.6275178 -421.2609484 -0.6334306
-2.33 0.1614968 420.5745321 -421.2661548 -0.6916228
-2.17 0.2396024 420.4964642 -421.2606842 -0.7642200
-2.00 0.3559417 420.3811927 -421.2660391 -0.8848465
-1.83 0.5279209 420.2106587 -421.2611603 -1.0505016
-1.67 0.7740561 419.9582747 -421.2651551 -1.3068805
-1.50 1.1179244 419.5860154 -421.2624334 -1.6764180
-1.33 1.5858969 419.0408360 -421.2636514 -2.2228154
-1.17 2.1934666 418.2507996 -421.2647955 -3.0139959
-1.00 2.9169291 417.1230751 -421.2646052 -4.1415300
-0.83 3.6725640 415.5478787 -421.2598466 -5.7119680
-0.67 4.3447085 413.4109180 -421.1915757 -7.7806577
-0.50 4.8427038 410.6103776 -421.8294625 -11.2190850
-0.33 5.1436089 407.0702020 -422.7575183 -15.6873163
-0.17 5.2678863 402.7439984 -421.8368878 -19.0928893
0.00 5.2507912 397.6122582 -417.9021459 -20.2898877
0.17 5.1278004 391.6771521 -410.8023295 -19.1251774
0.33 4.9298807 384.9571080 -400.6886770 -15.7315690
0.50 4.6547208 377.4824868 -388.7257846 -11.2432978
0.67 4.2709944 369.2959076 -377.0539045 -7.7579969
0.83 3.7777885 360.4562157 -366.0870154 -5.6307997
1.00 3.2445865 351.0380983 -355.0582010 -4.0201027
1.17 2.7764597 341.1218368 -344.0225533 -2.9007165
1.33 2.4202625 330.7786135 -332.9956351 -2.2170216
1.50 2.1576412 320.0631617 -321.9299259 -1.8667643
1.67 1.8434794 309.0177183 -310.5953159 -1.5775976
1.83 1.3895514 297.6917612 -298.8479793 -1.1562181
2.00 0.9479589 286.1526094 -286.9035741 -0.7509647
2.17 0.6200270 274.4666452 -274.9393942 -0.4727491
2.33 0.3965821 262.6843313 -262.9915558 -0.3072246
2.50 0.2555339 250.8401669 -251.0318650 -0.1916981
2.67 0.1629084 238.9562456 -239.0828450 -0.1265994
2.83 0.1036096 227.0469258 -227.1246974 -0.0777717
3.00 0.0653538 215.1214678 -215.1737256 -0.0522578
3.17 0.0422143 203.1857957 -203.2178193 -0.0320235
3.33 0.0271614 191.2435564 -191.2644678 -0.0209114
3.50 0.0173509 179.2970869 -179.3109143 -0.0138274
3.67 0.0111341 167.3479125 -167.3553930 -0.0074805
3.83 0.0070432 155.3970063 -155.4036886 -0.0066823
4.00 0.0048274 143.4449939 -143.4467531 -0.0017591
4.17 0.0028744 131.4922426 -131.4959530 -0.0037104
4.33 0.0020673 119.5390318 -119.5386661 0.0003657
4.50 0.0010975 107.5855106 -107.5876683 -0.0021577
4.67 0.0009293 95.6318069 -95.6310912 0.0007157
4.83 0.0004369 83.6779685 -83.6789495 -0.0009810
5.00 0.0003659 71.7240551 -71.7238472 0.0002079
5.17 0.0001722 59.7700889 -59.7700277 0.0000611
5.33 0.0000931 47.8160942 -47.8166665 -0.0005723
5.50 0.0001186 35.8620835 -35.8611741 0.0009094
5.67 -0.0000464 23.9080584 -23.9092671 -0.0012087
5.83 0.0001121 11.9540341 -11.9526395 0.0013947
6.00 -0.0000886 -0.0000000 -0.0014563 -0.0014563

28
NEB/examples/ESM_example/reference/Al001+H_fcp0.axsf
View File

@ -6,36 +6,36 @@
0.0000000000 0.0000000000 12.0000047284
PRIMCOORD 1
5 1
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 0.0000000000 -0.0007259365
H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0007270471
PRIMCOORD 2
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 0.7444044775 0.7444044775 1.3127448453 0.0000000000 0.0000000000 0.0001756726
H 0.7491439021 0.7491439021 1.3123545150 0.0000000000 0.0000000000 -0.0005713739
PRIMCOORD 3
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 1.4316503343 1.4316503343 0.7961235849 -0.0000000000 -0.0000000000 -0.0006632545
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 1.4318216933 1.4318216933 0.7878365250 0.0000000000 0.0000000000 -0.0005653021
PRIMCOORD 4
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.1190845672 2.1190845672 1.3125352566 -0.0000000000 -0.0000000000 0.0002015208
H 2.1141428334 2.1141428334 1.3123590477 -0.0000000000 -0.0000000000 -0.0005891077
PRIMCOORD 5
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 0.0000000000 -0.0007219900
H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 -0.0000000000 -0.0007039130

6
NEB/examples/ESM_example/reference/Al001+H_fcp0.crd
View File

@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr)
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 1.4067205946 1.4067205946 2.4807282399
H 1.4156768091 1.4156768091 2.4799906227
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 2.7054270499 2.7054270499 1.5044555434
H 2.7057508715 2.7057508715 1.4887952698
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 4.0044894844 4.0044894844 2.4803321747
H 3.9951509609 3.9951509609 2.4799991883
LAST_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000

10
NEB/examples/ESM_example/reference/Al001+H_fcp0.dat
View File

@ -1,5 +1,5 @@
0.0000000000 0.0000000000 0.0197537372
0.2503950203 -0.0681844657 0.0109318496
0.4999830989 0.0249270228 0.0180481589
0.7496022221 -0.0681926714 0.0112793606
1.0000000000 -0.0000014759 0.0196463465
0.0000000000 0.0000000000 0.0197839588
0.2513725997 -0.0686393721 0.0425246825
0.5000249635 -0.0671362775 0.0153985426
0.7485775241 -0.0685965236 0.0447888399
1.0000000000 0.0000010281 0.0191544473

4
NEB/examples/ESM_example/reference/Al001+H_fcp0.in
View File

@ -13,8 +13,8 @@ END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp0'
outdir = '/home/pietro/espresso-svn/tempdir/',
pseudo_dir = '/home/pietro/espresso-svn/pseudo/',
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
/
&SYSTEM
ibrav = 0,

500
NEB/examples/ESM_example/reference/Al001+H_fcp0.int
View File

@ -1,251 +1,251 @@
0.0000000000 0.0000000000
0.0040000000 -0.0000521749
0.0080000000 -0.0002064415
0.0120000000 -0.0004594124
0.0160000000 -0.0008077007
0.0200000000 -0.0012479189
0.0240000000 -0.0017766799
0.0280000000 -0.0023905965
0.0320000000 -0.0030862815
0.0360000000 -0.0038603476
0.0400000000 -0.0047094076
0.0440000000 -0.0056300744
0.0480000000 -0.0066189607
0.0520000000 -0.0076726792
0.0560000000 -0.0087878428
0.0600000000 -0.0099610643
0.0640000000 -0.0111889564
0.0680000000 -0.0124681320
0.0720000000 -0.0137952037
0.0760000000 -0.0151667845
0.0800000000 -0.0165794870
0.0840000000 -0.0180299241
0.0880000000 -0.0195147086
0.0920000000 -0.0210304532
0.0960000000 -0.0225737707
0.1000000000 -0.0241412739
0.1040000000 -0.0257295756
0.1080000000 -0.0273352886
0.1120000000 -0.0289550256
0.1160000000 -0.0305853995
0.1200000000 -0.0322230230
0.1240000000 -0.0338645089
0.1280000000 -0.0355064700
0.1320000000 -0.0371455191
0.1360000000 -0.0387782690
0.1400000000 -0.0404013324
0.1440000000 -0.0420113222
0.1480000000 -0.0436048511
0.1520000000 -0.0451785319
0.1560000000 -0.0467289774
0.1600000000 -0.0482528003
0.1640000000 -0.0497466135
0.1680000000 -0.0512070298
0.1720000000 -0.0526306619
0.1760000000 -0.0540141226
0.1800000000 -0.0553540247
0.1840000000 -0.0566469810
0.1880000000 -0.0578896043
0.1920000000 -0.0590785073
0.1960000000 -0.0602103029
0.2000000000 -0.0612816037
0.2040000000 -0.0622890227
0.2080000000 -0.0632291726
0.2120000000 -0.0640986662
0.2160000000 -0.0648941162
0.2200000000 -0.0656121355
0.2240000000 -0.0662493368
0.2280000000 -0.0668023329
0.2320000000 -0.0672677367
0.2360000000 -0.0676421608
0.2400000000 -0.0679222181
0.2440000000 -0.0681045213
0.2480000000 -0.0681856833
0.2520000000 -0.0681596030
0.2560000000 -0.0680005339
0.2600000000 -0.0677065061
0.2640000000 -0.0672820672
0.2680000000 -0.0667317643
0.2720000000 -0.0660601450
0.2760000000 -0.0652717567
0.2800000000 -0.0643711466
0.2840000000 -0.0633628623
0.2880000000 -0.0622514511
0.2920000000 -0.0610414604
0.2960000000 -0.0597374377
0.3000000000 -0.0583439302
0.3040000000 -0.0568654854
0.3080000000 -0.0553066507
0.3120000000 -0.0536719735
0.3160000000 -0.0519660012
0.3200000000 -0.0501932812
0.3240000000 -0.0483583608
0.3280000000 -0.0464657875
0.3320000000 -0.0445201086
0.3360000000 -0.0425258716
0.3400000000 -0.0404876238
0.3440000000 -0.0384099127
0.3480000000 -0.0362972856
0.3520000000 -0.0341542899
0.3560000000 -0.0319854731
0.3600000000 -0.0297953824
0.3640000000 -0.0275885654
0.3680000000 -0.0253695694
0.3720000000 -0.0231429417
0.3760000000 -0.0209132299
0.3800000000 -0.0186849813
0.3840000000 -0.0164627432
0.3880000000 -0.0142510631
0.3920000000 -0.0120544884
0.3960000000 -0.0098775664
0.4000000000 -0.0077248446
0.4040000000 -0.0056008703
0.4080000000 -0.0035101910
0.4120000000 -0.0014573541
0.4160000000 0.0005530932
0.4200000000 0.0025166033
0.4240000000 0.0044286289
0.4280000000 0.0062846225
0.4320000000 0.0080800369
0.4360000000 0.0098103245
0.4400000000 0.0114709381
0.4440000000 0.0130573302
0.4480000000 0.0145649533
0.4520000000 0.0159892602
0.4560000000 0.0173257034
0.4600000000 0.0185697356
0.4640000000 0.0197168092
0.4680000000 0.0207623771
0.4720000000 0.0217018916
0.4760000000 0.0225308055
0.4800000000 0.0232445714
0.4840000000 0.0238386419
0.4880000000 0.0243084695
0.4920000000 0.0246495069
0.4960000000 0.0248572066
0.5000000000 0.0249270214
0.5040000000 0.0248560316
0.5080000000 0.0246473733
0.5120000000 0.0243055848
0.5160000000 0.0238352043
0.5200000000 0.0232407703
0.5240000000 0.0225268211
0.5280000000 0.0216978949
0.5320000000 0.0207585302
0.5360000000 0.0197132652
0.5400000000 0.0185666383
0.5440000000 0.0173231878
0.5480000000 0.0159874521
0.5520000000 0.0145639694
0.5560000000 0.0130572781
0.5600000000 0.0114719166
0.5640000000 0.0098124232
0.5680000000 0.0080833361
0.5720000000 0.0062891938
0.5760000000 0.0044345346
0.5800000000 0.0025238967
0.5840000000 0.0005618186
0.5880000000 -0.0014471614
0.5920000000 -0.0034985051
0.5960000000 -0.0055876740
0.6000000000 -0.0077101299
0.6040000000 -0.0098613344
0.6080000000 -0.0120367492
0.6120000000 -0.0142318360
0.6160000000 -0.0164420563
0.6200000000 -0.0186628720
0.6240000000 -0.0208897446
0.6280000000 -0.0231181359
0.6320000000 -0.0253435074
0.6360000000 -0.0275613209
0.6400000000 -0.0297670381
0.6440000000 -0.0319561205
0.6480000000 -0.0341240300
0.6520000000 -0.0362662280
0.6560000000 -0.0383781764
0.6600000000 -0.0404553368
0.6640000000 -0.0424931708
0.6680000000 -0.0444871401
0.6720000000 -0.0464327064
0.6760000000 -0.0483253313
0.6800000000 -0.0501604766
0.6840000000 -0.0519336039
0.6880000000 -0.0536401748
0.6920000000 -0.0552756511
0.6960000000 -0.0568354943
0.7000000000 -0.0583151663
0.7040000000 -0.0597101285
0.7080000000 -0.0610158428
0.7120000000 -0.0622277707
0.7160000000 -0.0633413740
0.7200000000 -0.0643521143
0.7240000000 -0.0652554533
0.7280000000 -0.0660468526
0.7320000000 -0.0667217739
0.7360000000 -0.0672756789
0.7400000000 -0.0677040293
0.7440000000 -0.0680022867
0.7480000000 -0.0681659128
0.7520000000 -0.0681967818
0.7560000000 -0.0681201536
0.7600000000 -0.0679420742
0.7640000000 -0.0676659387
0.7680000000 -0.0672951421
0.7720000000 -0.0668330794
0.7760000000 -0.0662831457
0.7800000000 -0.0656487360
0.7840000000 -0.0649332453
0.7880000000 -0.0641400686
0.7920000000 -0.0632726009
0.7960000000 -0.0623342374
0.8000000000 -0.0613283729
0.8040000000 -0.0602584025
0.8080000000 -0.0591277212
0.8120000000 -0.0579397241
0.8160000000 -0.0566978062
0.8200000000 -0.0554053624
0.8240000000 -0.0540657879
0.8280000000 -0.0526824777
0.8320000000 -0.0512588267
0.8360000000 -0.0497982299
0.8400000000 -0.0483040825
0.8440000000 -0.0467797795
0.8480000000 -0.0452287158
0.8520000000 -0.0436542864
0.8560000000 -0.0420598865
0.8600000000 -0.0404489110
0.8640000000 -0.0388247549
0.8680000000 -0.0371908133
0.8720000000 -0.0355504812
0.8760000000 -0.0339071536
0.8800000000 -0.0322642255
0.8840000000 -0.0306250920
0.8880000000 -0.0289931480
0.8920000000 -0.0273717887
0.8960000000 -0.0257644089
0.9000000000 -0.0241744039
0.9040000000 -0.0226051684
0.9080000000 -0.0210600977
0.9120000000 -0.0195425867
0.9160000000 -0.0180560304
0.9200000000 -0.0166038239
0.9240000000 -0.0151893621
0.9280000000 -0.0138160402
0.9320000000 -0.0124872530
0.9360000000 -0.0112063957
0.9400000000 -0.0099768633
0.9440000000 -0.0088020508
0.9480000000 -0.0076853531
0.9520000000 -0.0066301655
0.9560000000 -0.0056398827
0.9600000000 -0.0047178999
0.9640000000 -0.0038676122
0.9680000000 -0.0030924144
0.9720000000 -0.0023957017
0.9760000000 -0.0017808691
0.9800000000 -0.0012513116
0.9840000000 -0.0008104241
0.9880000000 -0.0004616018
0.9920000000 -0.0002082397
0.9960000000 -0.0000537327
1.0000000000 -0.0000014759
0.0040000000 -0.0000502784
0.0080000000 -0.0001989857
0.0120000000 -0.0004429301
0.0160000000 -0.0007789199
0.0200000000 -0.0012037634
0.0240000000 -0.0017142687
0.0280000000 -0.0023072441
0.0320000000 -0.0029794979
0.0360000000 -0.0037278383
0.0400000000 -0.0045490735
0.0440000000 -0.0054400118
0.0480000000 -0.0063974615
0.0520000000 -0.0074182307
0.0560000000 -0.0084991277
0.0600000000 -0.0096369607
0.0640000000 -0.0108285380
0.0680000000 -0.0120706679
0.0720000000 -0.0133601585
0.0760000000 -0.0146938182
0.0800000000 -0.0160684550
0.0840000000 -0.0174808774
0.0880000000 -0.0189278936
0.0920000000 -0.0204063117
0.0960000000 -0.0219129400
0.1000000000 -0.0234445867
0.1040000000 -0.0249980602
0.1080000000 -0.0265701686
0.1120000000 -0.0281577203
0.1160000000 -0.0297575233
0.1200000000 -0.0313663860
0.1240000000 -0.0329811166
0.1280000000 -0.0345985233
0.1320000000 -0.0362154145
0.1360000000 -0.0378285983
0.1400000000 -0.0394348829
0.1440000000 -0.0410310767
0.1480000000 -0.0426139878
0.1520000000 -0.0441804245
0.1560000000 -0.0457271951
0.1600000000 -0.0472511078
0.1640000000 -0.0487489707
0.1680000000 -0.0502175923
0.1720000000 -0.0516537806
0.1760000000 -0.0530543440
0.1800000000 -0.0544160906
0.1840000000 -0.0557358288
0.1880000000 -0.0570103668
0.1920000000 -0.0582365128
0.1960000000 -0.0594110750
0.2000000000 -0.0605308618
0.2040000000 -0.0615926813
0.2080000000 -0.0625933417
0.2120000000 -0.0635296514
0.2160000000 -0.0643984185
0.2200000000 -0.0651964513
0.2240000000 -0.0659205581
0.2280000000 -0.0665675471
0.2320000000 -0.0671342265
0.2360000000 -0.0676174045
0.2400000000 -0.0680138895
0.2440000000 -0.0683204896
0.2480000000 -0.0685340131
0.2520000000 -0.0686523937
0.2560000000 -0.0687310416
0.2600000000 -0.0688022772
0.2640000000 -0.0688663019
0.2680000000 -0.0689233173
0.2720000000 -0.0689735252
0.2760000000 -0.0690171270
0.2800000000 -0.0690543244
0.2840000000 -0.0690853190
0.2880000000 -0.0691103124
0.2920000000 -0.0691295062
0.2960000000 -0.0691431020
0.3000000000 -0.0691513014
0.3040000000 -0.0691543060
0.3080000000 -0.0691523174
0.3120000000 -0.0691455372
0.3160000000 -0.0691341670
0.3200000000 -0.0691184085
0.3240000000 -0.0690984631
0.3280000000 -0.0690745326
0.3320000000 -0.0690468185
0.3360000000 -0.0690155225
0.3400000000 -0.0689808460
0.3440000000 -0.0689429908
0.3480000000 -0.0689021585
0.3520000000 -0.0688585506
0.3560000000 -0.0688123687
0.3600000000 -0.0687638145
0.3640000000 -0.0687130895
0.3680000000 -0.0686603954
0.3720000000 -0.0686059337
0.3760000000 -0.0685499061
0.3800000000 -0.0684925142
0.3840000000 -0.0684339595
0.3880000000 -0.0683744437
0.3920000000 -0.0683141684
0.3960000000 -0.0682533351
0.4000000000 -0.0681921455
0.4040000000 -0.0681308013
0.4080000000 -0.0680695038
0.4120000000 -0.0680084549
0.4160000000 -0.0679478561
0.4200000000 -0.0678879090
0.4240000000 -0.0678288151
0.4280000000 -0.0677707762
0.4320000000 -0.0677139938
0.4360000000 -0.0676586694
0.4400000000 -0.0676050048
0.4440000000 -0.0675532015
0.4480000000 -0.0675034611
0.4520000000 -0.0674559853
0.4560000000 -0.0674109755
0.4600000000 -0.0673686335
0.4640000000 -0.0673291608
0.4680000000 -0.0672927591
0.4720000000 -0.0672596298
0.4760000000 -0.0672299747
0.4800000000 -0.0672039954
0.4840000000 -0.0671818934
0.4880000000 -0.0671638703
0.4920000000 -0.0671501278
0.4960000000 -0.0671408675
0.5000000000 -0.0671362909
0.5040000000 -0.0671366772
0.5080000000 -0.0671420347
0.5120000000 -0.0671521530
0.5160000000 -0.0671668220
0.5200000000 -0.0671858313
0.5240000000 -0.0672089708
0.5280000000 -0.0672360301
0.5320000000 -0.0672667991
0.5360000000 -0.0673010675
0.5400000000 -0.0673386249
0.5440000000 -0.0673792612
0.5480000000 -0.0674227662
0.5520000000 -0.0674689294
0.5560000000 -0.0675175408
0.5600000000 -0.0675683900
0.5640000000 -0.0676212669
0.5680000000 -0.0676759610
0.5720000000 -0.0677322622
0.5760000000 -0.0677899603
0.5800000000 -0.0678488450
0.5840000000 -0.0679087059
0.5880000000 -0.0679693330
0.5920000000 -0.0680305159
0.5960000000 -0.0680920443
0.6000000000 -0.0681537080
0.6040000000 -0.0682152968
0.6080000000 -0.0682766004
0.6120000000 -0.0683374086
0.6160000000 -0.0683975110
0.6200000000 -0.0684566975
0.6240000000 -0.0685147578
0.6280000000 -0.0685714816
0.6320000000 -0.0686266587
0.6360000000 -0.0686800788
0.6400000000 -0.0687315317
0.6440000000 -0.0687808071
0.6480000000 -0.0688276948
0.6520000000 -0.0688719845
0.6560000000 -0.0689134660
0.6600000000 -0.0689519289
0.6640000000 -0.0689871631
0.6680000000 -0.0690189584
0.6720000000 -0.0690471043
0.6760000000 -0.0690713908
0.6800000000 -0.0690916075
0.6840000000 -0.0691075442
0.6880000000 -0.0691189906
0.6920000000 -0.0691257365
0.6960000000 -0.0691275716
0.7000000000 -0.0691242857
0.7040000000 -0.0691156685
0.7080000000 -0.0691015098
0.7120000000 -0.0690815993
0.7160000000 -0.0690557267
0.7200000000 -0.0690236819
0.7240000000 -0.0689852545
0.7280000000 -0.0689402342
0.7320000000 -0.0688884110
0.7360000000 -0.0688295744
0.7400000000 -0.0687635143
0.7440000000 -0.0686900203
0.7480000000 -0.0686088823
0.7520000000 -0.0684870044
0.7560000000 -0.0682701055
0.7600000000 -0.0679604213
0.7640000000 -0.0675611357
0.7680000000 -0.0670754326
0.7720000000 -0.0665064961
0.7760000000 -0.0658575100
0.7800000000 -0.0651316583
0.7840000000 -0.0643321250
0.7880000000 -0.0634620939
0.7920000000 -0.0625247491
0.7960000000 -0.0615232744
0.8000000000 -0.0604608539
0.8040000000 -0.0593406714
0.8080000000 -0.0581659109
0.8120000000 -0.0569397564
0.8160000000 -0.0556653917
0.8200000000 -0.0543460009
0.8240000000 -0.0529847678
0.8280000000 -0.0515848765
0.8320000000 -0.0501495108
0.8360000000 -0.0486818547
0.8400000000 -0.0471850922
0.8440000000 -0.0456624072
0.8480000000 -0.0441169836
0.8520000000 -0.0425520054
0.8560000000 -0.0409706565
0.8600000000 -0.0393761209
0.8640000000 -0.0377715825
0.8680000000 -0.0361602252
0.8720000000 -0.0345452330
0.8760000000 -0.0329297899
0.8800000000 -0.0313170797
0.8840000000 -0.0297102865
0.8880000000 -0.0281125942
0.8920000000 -0.0265271866
0.8960000000 -0.0249572479
0.9000000000 -0.0234059618
0.9040000000 -0.0218765123
0.9080000000 -0.0203720835
0.9120000000 -0.0188958592
0.9160000000 -0.0174510233
0.9200000000 -0.0160407599
0.9240000000 -0.0146682528
0.9280000000 -0.0133366861
0.9320000000 -0.0120492436
0.9360000000 -0.0108091092
0.9400000000 -0.0096194670
0.9440000000 -0.0084835009
0.9480000000 -0.0074043948
0.9520000000 -0.0063853327
0.9560000000 -0.0054294985
0.9600000000 -0.0045400761
0.9640000000 -0.0037202496
0.9680000000 -0.0029732027
0.9720000000 -0.0023021196
0.9760000000 -0.0017101841
0.9800000000 -0.0012005801
0.9840000000 -0.0007764917
0.9880000000 -0.0004411027
0.9920000000 -0.0001975971
0.9960000000 -0.0000491589
1.0000000000 0.0000010281

1154
NEB/examples/ESM_example/reference/Al001+H_fcp0.out
View File

File diff suppressed because it is too large Load Diff

50
NEB/examples/ESM_example/reference/Al001+H_fcp0.path
View File

@ -1,42 +1,42 @@
RESTART INFORMATION
20
32
50
0
NUMBER OF IMAGES
5
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-25.3317555269
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
-25.3317556016
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 0.000000000000 -0.000000000000 0.000384149060 0 0 1
0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000384736777 0 0 1
Image: 2
-25.3342612600
-25.3342780523
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
1.406720594572 1.406720594572 2.480728239945 -0.000000000000 -0.000000000000 -0.000092961928
1.415676809098 1.415676809098 2.479990622658 -0.000000000000 -0.000000000000 0.000302358031
Image: 3
-25.3308394756
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
2.705427049854 2.705427049854 1.504455543389 0.000000000000 0.000000000000 0.000350979149
Image: 4
-25.3342615615
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.004489484407 4.004489484407 2.480332174690 0.000000000000 0.000000000000 -0.000106640209
Image: 5
-25.3317555811
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
-25.3342228145
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 0.000000000000 -0.000000000000 0.000382060643
2.705750871531 2.705750871531 1.488795269768 -0.000000000000 -0.000000000000 0.000299144968
Image: 4
-25.3342764776
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
3.995150960861 3.995150960861 2.479999188253 0.000000000000 0.000000000000 0.000311742384
Image: 5
-25.3317555638
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 0.000000000000 0.000372494725

6
NEB/examples/ESM_example/reference/Al001+H_fcp0.xyz
View File

@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 0.7444044775 0.7444044775 1.3127448453
H 0.7491439021 0.7491439021 1.3123545150
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 1.4316503343 1.4316503343 0.7961235849
H 1.4318216933 1.4318216933 0.7878365250
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 2.1190845672 2.1190845672 1.3125352566
H 2.1141428334 2.1141428334 1.3123590477
5
Al 0.0000000000 0.0000000000 0.0000000000

144
NEB/examples/ESM_example/reference/Al001+H_fcp0_1/Al001+H_fcp0.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 294.3516328 -294.7111044 -0.3594717
-5.67 -0.0000 357.9564397 -358.4030325 -0.4465928
-5.50 0.0002 403.4431917 -403.9475179 -0.5043263
-5.33 0.0001 420.6874026 -421.2158412 -0.5284386
-5.17 0.0003 420.7906965 -421.3185904 -0.5278939
-5.00 0.0004 420.6759427 -421.2036295 -0.5276867
-4.83 0.0005 420.7964726 -421.3254622 -0.5289896
-4.67 0.0009 420.6749960 -421.2022296 -0.5272336
-4.50 0.0011 420.7912535 -421.3214771 -0.5302236
-4.33 0.0018 420.6834948 -421.2111223 -0.5276275
-4.17 0.0024 420.7765663 -421.3083320 -0.5317657
-4.00 0.0037 420.6979474 -421.2275609 -0.5296135
-3.83 0.0051 420.7552953 -421.2896376 -0.5343423
-3.67 0.0076 420.7128648 -421.2473117 -0.5344470
-3.50 0.0109 420.7302289 -421.2699772 -0.5397483
-3.33 0.0161 420.7211995 -421.2657341 -0.5445345
-3.17 0.0235 420.7018626 -421.2537582 -0.5518956
-3.00 0.0340 420.7138116 -421.2789189 -0.5651073
-2.83 0.0500 420.6650820 -421.2441565 -0.5790744
-2.67 0.0736 420.6771079 -421.2845946 -0.6074868
-2.50 0.1093 420.6036344 -421.2424207 -0.6387863
-2.33 0.1614 420.5855885 -421.2825728 -0.6969844
-2.17 0.2395 420.4782149 -421.2477065 -0.7694916
-2.00 0.3558 420.3845516 -421.2746306 -0.8900790
-1.83 0.5277 420.2018417 -421.2574688 -1.0556271
-1.67 0.7738 419.9519850 -421.2638795 -1.3118945
-1.50 1.1176 419.5870263 -421.2683143 -1.6812880
-1.33 1.5856 419.0264328 -421.2539069 -2.2274740
-1.17 2.1931 418.2589210 -421.2773577 -3.0184367
-1.00 2.9165 417.1048436 -421.2504791 -4.1456355
-0.83 3.6722 415.5584382 -421.2741839 -5.7157457
-0.67 4.3444 413.3943824 -421.1783643 -7.7839819
-0.50 4.8426 410.6183566 -421.8403376 -11.2219810
-0.33 5.1437 407.0602545 -422.7499649 -15.6897104
-0.17 5.2681 402.7456085 -421.8404392 -19.0948307
0.00 5.2511 397.6115270 -417.9029168 -20.2913898
0.17 5.1282 391.6710086 -410.7973017 -19.1262931
0.33 4.9303 384.9651341 -400.6975158 -15.7323816
0.50 4.6551 377.4700956 -388.7139259 -11.2438303
0.67 4.2713 369.3093480 -377.0677104 -7.7583624
0.83 3.7780 360.4415490 -366.0725296 -5.6309806
1.00 3.2448 351.0517997 -355.0720080 -4.0202083
1.17 2.7766 341.1100533 -344.0107619 -2.9007086
1.33 2.4204 330.7872255 -333.0042097 -2.2169842
1.50 2.1578 320.0588538 -321.9255276 -1.8666738
1.67 1.8436 309.0174128 -310.5949106 -1.5774978
1.83 1.3896 297.6972932 -298.8534155 -1.1561223
2.00 0.9480 286.1424586 -286.8933186 -0.7508601
2.17 0.6200 274.4811234 -274.9538100 -0.4726866
2.33 0.3966 262.6669223 -262.9740602 -0.3071379
2.50 0.2555 250.8593264 -251.0509960 -0.1916696
2.67 0.1629 238.9372657 -239.0638009 -0.1265352
2.83 0.1036 227.0640017 -227.1417645 -0.0777628
3.00 0.0653 215.1083499 -215.1605676 -0.0522178
3.17 0.0422 203.1932109 -203.2252283 -0.0320174
3.33 0.0272 191.2435242 -191.2644222 -0.0208981
3.50 0.0173 179.2885202 -179.3023302 -0.0138100
3.67 0.0111 167.3659252 -167.3734208 -0.0074956
3.83 0.0070 155.3692875 -155.3759331 -0.0066456
4.00 0.0048 143.4821430 -143.4839445 -0.0018015
4.17 0.0029 131.4465496 -131.4502028 -0.0036532
4.33 0.0021 119.5918414 -119.5915397 0.0003016
4.50 0.0011 107.5275154 -107.5296008 -0.0020855
4.67 0.0009 95.6926653 -95.6920253 0.0006400
4.83 0.0004 83.6168458 -83.6177501 -0.0009043
5.00 0.0004 71.7827140 -71.7825802 0.0001337
5.17 0.0002 59.7165984 -59.7164692 0.0001292
5.33 0.0001 47.8618907 -47.8625220 -0.0006313
5.50 0.0001 54.6517921 -54.6735181 -0.0217260
5.67 -0.0000 92.6607752 -92.7444974 -0.0837222
5.83 0.0001 151.7901255 -151.9557379 -0.1656124
6.00 -0.0001 222.3199064 -222.5853016 -0.2653952
-5.83 0.0001296 420.7390057 -421.2621260 -0.5231204
-5.67 -0.0000476 420.7389953 -421.2647432 -0.5257479
-5.50 0.0001683 420.7389845 -421.2625876 -0.5236031
-5.33 0.0000933 420.7389538 -421.2640929 -0.5251391
-5.17 0.0002561 420.7389042 -421.2633715 -0.5244672
-5.00 0.0003541 420.7388171 -421.2632194 -0.5244023
-4.83 0.0005102 420.7386749 -421.2642292 -0.5255543
-4.67 0.0008618 420.7384512 -421.2624022 -0.5239510
-4.50 0.0010825 420.7380987 -421.2648922 -0.5267935
-4.33 0.0017670 420.7375722 -421.2619066 -0.5243344
-4.17 0.0023619 420.7367787 -421.2651311 -0.5283524
-4.00 0.0036963 420.7356110 -421.2619124 -0.5263014
-3.83 0.0051152 420.7338785 -421.2648320 -0.5309536
-3.67 0.0075627 420.7313467 -421.2624601 -0.5311135
-3.50 0.0109063 420.7276463 -421.2640334 -0.5363871
-3.33 0.0160860 420.7222498 -421.2634337 -0.5411839
-3.17 0.0234720 420.7143604 -421.2629213 -0.5485609
-3.00 0.0340452 420.7028343 -421.2645849 -0.5617506
-2.83 0.0499727 420.6860213 -421.2617857 -0.5757644
-2.67 0.0736299 420.6614536 -421.2655951 -0.6041415
-2.50 0.1093138 420.6254461 -421.2609484 -0.6355023
-2.33 0.1614552 420.5724807 -421.2661548 -0.6936741
-2.17 0.2395497 420.4944396 -421.2606842 -0.7662446
-2.00 0.3558757 420.3792029 -421.2660391 -0.8868362
-1.83 0.5278399 420.2087139 -421.2611603 -1.0524463
-1.67 0.7739584 419.9563873 -421.2651551 -1.3087678
-1.50 1.1178089 419.5842005 -421.2624334 -1.6782329
-1.33 1.5857647 419.0391112 -421.2636514 -2.2245402
-1.17 2.1933246 418.2491851 -421.2647955 -3.0156104
-1.00 2.9167930 417.1215924 -421.2646052 -4.1430127
-0.83 3.6724557 415.5465484 -421.2598466 -5.7132982
-0.67 4.3446492 413.4097565 -421.1915757 -7.7818192
-0.50 4.8427069 410.6093937 -421.8294625 -11.2200688
-0.33 5.1436764 407.0693953 -422.7575183 -15.6881230
-0.17 5.2680074 402.7433586 -421.8368878 -19.0935291
0.00 5.2509444 397.6117670 -417.9021459 -20.2903789
0.17 5.1279595 391.6767865 -410.8023295 -19.1255431
0.33 4.9300238 384.9568438 -400.6886770 -15.7318332
0.50 4.6548349 377.4823022 -388.7257846 -11.2434823
0.67 4.2710754 369.2957853 -377.0539045 -7.7581192
0.83 3.7778422 360.4561431 -366.0870154 -5.6308723
1.00 3.2446269 351.0380670 -355.0582010 -4.0201340
1.17 2.7765033 341.1218404 -344.0225533 -2.9007129
1.33 2.4203192 330.7786452 -332.9956351 -2.2169899
1.50 2.1577103 320.0632128 -321.9299259 -1.8667131
1.67 1.8435444 309.0177784 -310.5953159 -1.5775374
1.83 1.3895919 297.6918207 -298.8479793 -1.1561586
2.00 0.9479736 286.1526620 -286.9035741 -0.7509120
2.17 0.6200261 274.4666886 -274.9393942 -0.4727057
2.33 0.3965743 262.6843655 -262.9915558 -0.3071903
2.50 0.2555247 250.8401930 -251.0318650 -0.1916720
2.67 0.1628995 238.9562651 -239.0828450 -0.1265800
2.83 0.1036016 227.0469399 -227.1246974 -0.0777576
3.00 0.0653468 215.1214778 -215.1737256 -0.0522478
3.17 0.0422087 203.1858026 -203.2178193 -0.0320166
3.33 0.0271572 191.2435611 -191.2644678 -0.0209067
3.50 0.0173479 179.2970901 -179.3109143 -0.0138243
3.67 0.0111319 167.3479145 -167.3553930 -0.0074785
3.83 0.0070416 155.3970075 -155.4036886 -0.0066811
4.00 0.0048263 143.4449947 -143.4467531 -0.0017584
4.17 0.0028736 131.4922430 -131.4959530 -0.0037100
4.33 0.0020668 119.5390320 -119.5386661 0.0003659
4.50 0.0010970 107.5855106 -107.5876683 -0.0021577
4.67 0.0009290 95.6318069 -95.6310912 0.0007156
4.83 0.0004367 83.6779684 -83.6789495 -0.0009811
5.00 0.0003658 71.7240551 -71.7238472 0.0002078
5.17 0.0001722 59.7700888 -59.7700277 0.0000611
5.33 0.0000931 47.8160942 -47.8166665 -0.0005724
5.50 0.0001186 35.8620834 -35.8611741 0.0009093
5.67 -0.0000464 23.9080584 -23.9092671 -0.0012087
5.83 0.0001122 11.9540341 -11.9526395 0.0013947
6.00 -0.0000885 0.0000000 -0.0014563 -0.0014563

144
NEB/examples/ESM_example/reference/Al001+H_fcp0_2/Al001+H_fcp0.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 295.6463427 -295.9681875 -0.3218448
-5.67 -0.0000 359.5587899 -359.9544255 -0.3956357
-5.50 0.0001 405.2632106 -405.7075237 -0.4443131
-5.33 0.0001 422.5894211 -423.0544537 -0.4650326
-5.17 0.0002 422.6931821 -423.1576862 -0.4645041
-5.00 0.0004 422.5779347 -423.0421893 -0.4642546
-4.83 0.0004 422.6990258 -423.1645840 -0.4655582
-4.67 0.0009 422.5770248 -423.0407906 -0.4637658
-4.50 0.0010 422.6938442 -423.1605720 -0.4667279
-4.33 0.0017 422.5856266 -423.0497330 -0.4641064
-4.17 0.0023 422.6791753 -423.1473584 -0.4681832
-4.00 0.0036 422.6002361 -423.0662537 -0.4660176
-3.83 0.0052 422.6579174 -423.1285740 -0.4706566
-3.67 0.0076 422.6153380 -423.0860965 -0.4707586
-3.50 0.0111 422.6328535 -423.1088255 -0.4759720
-3.33 0.0163 422.6238091 -423.1045978 -0.4807887
-3.17 0.0240 422.6044098 -423.0925410 -0.4881312
-3.00 0.0348 422.6163594 -423.1178313 -0.5014719
-2.83 0.0513 422.5672702 -423.0829094 -0.5156392
-2.67 0.0755 422.5790370 -423.1235176 -0.5444806
-2.50 0.1121 422.5046720 -423.0811815 -0.5765095
-2.33 0.1656 422.4856300 -423.1214719 -0.6358419
-2.17 0.2454 422.3763153 -423.0865039 -0.7101886
-2.00 0.3638 422.2800504 -423.1134845 -0.8334341
-1.83 0.5377 422.0933525 -423.0963153 -1.0029628
-1.67 0.7861 421.8380641 -423.1026853 -1.2646213
-1.50 1.1314 421.4658150 -423.1072030 -1.6413880
-1.33 1.5994 420.8957530 -423.0926802 -2.1969273
-1.17 2.2033 420.1168651 -423.1162658 -2.9994007
-1.00 2.9189 418.9496855 -423.0892486 -4.1395630
-0.83 3.6615 417.3901292 -423.1130794 -5.7229502
-0.67 4.3166 415.2143671 -423.0171624 -7.8027953
-0.50 4.7983 412.4311363 -423.6791899 -11.2480536
-0.33 5.0933 408.8722824 -424.5888184 -15.7165360
-0.17 5.2346 404.5644560 -423.6792270 -19.1147709
0.00 5.2654 399.4418462 -419.7418409 -20.2999947
0.17 5.2161 393.5102749 -412.6360151 -19.1257401
0.33 5.0958 386.7999100 -402.5365192 -15.7366092
0.50 4.8859 379.2750404 -390.5525449 -11.2775045
0.67 4.5593 371.0494111 -378.9068606 -7.8574495
0.83 4.1308 362.0722238 -367.9108555 -5.8386318
1.00 3.6487 352.5194419 -356.9182944 -4.3988525
1.17 3.1695 342.3532481 -345.8282633 -3.4750152
1.33 2.6253 331.7482594 -334.5104101 -2.7621507
1.50 1.9697 320.7090916 -322.7528481 -2.0437565
1.67 1.3645 309.3843526 -310.8103760 -1.4260234
1.83 0.9093 297.8503396 -298.8533673 -1.0030277
2.00 0.5917 286.1536324 -286.8892172 -0.7355848
2.17 0.3852 274.4052813 -274.9541317 -0.5488504
2.33 0.2493 262.5402573 -262.9738938 -0.4336365
2.50 0.1615 250.7051557 -251.0511430 -0.3459874
2.67 0.1040 238.7698847 -239.0636546 -0.2937699
2.83 0.0678 226.8929295 -227.1419060 -0.2489765
3.00 0.0444 214.9388628 -215.1604409 -0.2215781
3.17 0.0292 203.0288519 -203.2253294 -0.1964775
3.33 0.0192 191.0861727 -191.2643570 -0.1781843
3.50 0.0125 179.1394368 -179.3023509 -0.1629141
3.67 0.0085 167.2259958 -167.3734506 -0.1474548
3.83 0.0054 155.2386433 -155.3758499 -0.1372066
4.00 0.0038 143.3615102 -143.4840810 -0.1225708
4.17 0.0023 131.3354479 -131.4500167 -0.1145687
4.33 0.0017 119.4911572 -119.5917687 -0.1006115
4.50 0.0010 107.4363791 -107.5293387 -0.0929596
4.67 0.0007 95.6121239 -95.6923088 -0.0801849
4.83 0.0004 83.5458409 -83.6174589 -0.0716180
5.00 0.0003 71.7223450 -71.7828647 -0.0605197
5.17 0.0002 59.6658187 -59.7162057 -0.0503870
5.33 0.0000 47.8216717 -47.8627510 -0.0410793
5.50 0.0001 54.7024000 -54.7523479 -0.0499479
5.67 -0.0001 92.9353673 -93.0319429 -0.0965757
5.83 0.0001 152.3761369 -152.5374927 -0.1613558
6.00 -0.0001 223.2609018 -223.5047202 -0.2438184
-5.83 0.0000915 422.6441239 -423.1031240 -0.4590001
-5.67 -0.0000191 422.6441204 -423.1057221 -0.4616016
-5.50 0.0001020 422.6441153 -423.1035957 -0.4594804
-5.33 0.0001316 422.6440965 -423.1050646 -0.4609681
-5.17 0.0001787 422.6440574 -423.1043832 -0.4603258
-5.00 0.0003831 422.6439880 -423.1041912 -0.4602032
-4.83 0.0004361 422.6438635 -423.1052372 -0.4613737
-4.67 0.0008600 422.6436651 -423.1033811 -0.4597159
-4.50 0.0010292 422.6433409 -423.1058904 -0.4625495
-4.33 0.0017359 422.6428493 -423.1028970 -0.4600477
-4.17 0.0023444 422.6420956 -423.1061171 -0.4640214
-4.00 0.0036364 422.6409716 -423.1029147 -0.4619431
-3.83 0.0051576 422.6392892 -423.1058075 -0.4665183
-3.67 0.0075730 422.6368040 -423.1034707 -0.4666667
-3.50 0.0111089 422.6331442 -423.1050037 -0.4718595
-3.33 0.0162840 422.6277615 -423.1044457 -0.4766842
-3.17 0.0239850 422.6198498 -423.1038940 -0.4840442
-3.00 0.0348110 422.6082251 -423.1055908 -0.4973657
-2.83 0.0513064 422.5911908 -423.1027680 -0.5115772
-2.67 0.0755471 422.5661981 -423.1065886 -0.5403905
-2.50 0.1121426 422.5294673 -423.1019447 -0.5724774
-2.33 0.1656463 422.4753391 -423.1071337 -0.6317946
-2.17 0.2454489 422.3954889 -423.1016947 -0.7062058
-2.00 0.3638741 422.2775329 -423.1070057 -0.8294728
-1.83 0.5378384 422.1031019 -423.1021799 -0.9990780
-1.67 0.7862860 421.8452943 -423.1061167 -1.2608224
-1.50 1.1317076 421.4657486 -423.1034531 -1.6377045
-1.33 1.5997758 420.9111865 -423.1046184 -2.1934319
-1.17 2.2038279 420.1096889 -423.1058039 -2.9961150
-1.00 2.9195378 418.9689680 -423.1055890 -4.1366210
-0.83 3.6621525 417.3804447 -423.1008331 -5.7203885
-0.67 4.3172690 415.2318059 -423.0325859 -7.8007800
-0.50 4.7988998 412.4237874 -423.6704194 -11.2466320
-0.33 5.0937691 408.8827183 -424.5985605 -15.7158422
-0.17 5.2351390 404.5629598 -423.6778110 -19.1148512
0.00 5.2659808 399.4422829 -419.7432229 -20.3009400
0.17 5.2167589 393.5155666 -412.6432157 -19.1276491
0.33 5.0963623 386.7902373 -402.5297979 -15.7395606
0.50 4.8859805 379.2849918 -390.5666066 -11.2816148
0.67 4.5588508 371.0324668 -378.8951499 -7.8626832
0.83 4.1298346 362.0825797 -367.9275579 -5.8449782
1.00 3.6473375 352.5004804 -356.9066117 -4.4061313
1.17 3.1678028 342.3592497 -345.8419821 -3.4827323
1.33 2.6234786 331.7333568 -334.5027417 -2.7693849
1.50 1.9681968 320.7070195 -322.7574071 -2.0503876
1.67 1.3636177 309.3783100 -310.8107472 -1.4324373
1.83 0.9088620 297.8386240 -298.8479155 -1.0092915
2.00 0.5915904 286.1578999 -286.8995112 -0.7416113
2.17 0.3852176 274.3850738 -274.9396576 -0.5545838
2.33 0.2493706 262.5523325 -262.9914627 -0.4391301
2.50 0.1615572 250.6807555 -251.0319301 -0.3511746
2.67 0.1040135 238.7840434 -239.0827819 -0.2987384
2.83 0.0678747 226.8711129 -227.1247629 -0.2536500
3.00 0.0444254 214.9476235 -215.1736592 -0.2260357
3.17 0.0292080 203.0172201 -203.2178837 -0.2006636
3.33 0.0192445 191.0822740 -191.2644082 -0.1821343
3.50 0.0124710 179.1443397 -179.3109663 -0.1666266
3.67 0.0084490 167.2044563 -167.3553507 -0.1508944
3.83 0.0053821 155.2632698 -155.4037198 -0.1404500
4.00 0.0038146 143.3212353 -143.4467336 -0.1254983
4.17 0.0022776 131.3786201 -131.4959610 -0.1173409
4.33 0.0017005 119.4356396 -119.5386688 -0.1030292
4.50 0.0009701 107.4924039 -107.5876566 -0.0952527
4.67 0.0007480 95.5490104 -95.6311101 -0.0820997
4.83 0.0004330 83.6055052 -83.6789258 -0.0734206
5.00 0.0002572 71.6619312 -71.7238732 -0.0619420
5.17 0.0002194 59.7183156 -59.7700019 -0.0516863
5.33 0.0000239 47.7746698 -47.8166899 -0.0420201
5.50 0.0001467 35.8310141 -35.8611550 -0.0301409
5.67 -0.0000803 23.8873431 -23.9092804 -0.0219373
5.83 0.0001111 11.9436761 -11.9526327 -0.0089566
6.00 -0.0000860 -0.0000000 -0.0014561 -0.0014561

144
NEB/examples/ESM_example/reference/Al001+H_fcp0_3/Al001+H_fcp0.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 -0.0000 297.7258844 -297.9167814 -0.1908971
-5.67 0.0000 362.1280063 -362.3591894 -0.2311831
-5.50 0.0001 408.1792272 -408.4356289 -0.2564017
-5.33 0.0001 425.6361424 -425.9044778 -0.2683355
-5.17 0.0003 425.7406358 -426.0083439 -0.2677080
-5.00 0.0002 425.6245609 -425.8921631 -0.2676022
-4.83 0.0006 425.7465260 -426.0152646 -0.2687385
-4.67 0.0007 425.6236344 -425.8907676 -0.2671332
-4.50 0.0012 425.7413072 -426.0112253 -0.2699181
-4.33 0.0016 425.6322813 -425.8997581 -0.2674769
-4.17 0.0026 425.7265107 -425.9979467 -0.2714360
-4.00 0.0038 425.6469441 -425.9163563 -0.2694122
-3.83 0.0055 425.7050024 -425.9790768 -0.2740745
-3.67 0.0081 425.6619846 -425.9362883 -0.2743037
-3.50 0.0118 425.6794655 -425.9592396 -0.2797741
-3.33 0.0176 425.6700488 -425.9548742 -0.2848254
-3.17 0.0256 425.6500553 -425.9428774 -0.2928221
-3.00 0.0375 425.6613732 -425.9681764 -0.3068032
-2.83 0.0547 425.6108614 -425.9331875 -0.3223261
-2.67 0.0809 425.6211429 -425.9739100 -0.3527671
-2.50 0.1192 425.5439358 -425.9314234 -0.3874876
-2.33 0.1754 425.5214864 -425.9718896 -0.4504032
-2.17 0.2580 425.4067876 -425.9367307 -0.5299430
-2.00 0.3801 425.3035838 -425.9639080 -0.6603242
-1.83 0.5578 425.1071744 -425.9465449 -0.8393705
-1.67 0.8086 424.8392474 -425.9530979 -1.1138506
-1.50 1.1552 424.4509202 -425.9574515 -1.5065313
-1.33 1.6210 423.8610381 -425.9430656 -2.0820275
-1.17 2.2200 423.0592984 -425.9665508 -2.9072524
-1.00 2.9241 421.8664557 -425.9395866 -4.0731309
-0.83 3.6509 420.2808829 -425.9634247 -5.6825418
-0.67 4.2884 418.0803482 -425.8674242 -7.7870760
-0.50 4.7650 415.2768882 -426.5296317 -11.2527435
-0.33 5.0830 411.7022393 -427.4389569 -15.7367176
-0.17 5.2916 407.3798551 -426.5298299 -19.1499748
0.00 5.4349 402.2332397 -422.5917581 -20.3585184
0.17 5.5311 396.2512655 -415.4869497 -19.2356842
0.33 5.5713 389.4421191 -405.3859736 -15.9438545
0.50 5.4978 381.7456938 -393.4122333 -11.6665395
0.67 5.2251 373.2559969 -381.7214325 -8.4654357
0.83 4.6152 363.9154245 -370.3834871 -6.4680626
1.00 3.6940 353.9289176 -358.6405280 -4.7116104
1.17 2.7405 343.3221170 -346.6592332 -3.3371162
1.33 1.9429 332.3396894 -334.7213906 -2.3817012
1.50 1.3405 321.0232567 -322.7534376 -1.7301809
1.67 0.9126 309.5163110 -310.8058534 -1.2895424
1.83 0.6119 297.8697248 -298.8540595 -0.9843347
2.00 0.4067 286.1064176 -286.8887060 -0.7822885
2.17 0.2693 274.3206744 -274.9545958 -0.6339215
2.33 0.1799 262.4359013 -262.9734644 -0.5375632
2.50 0.1204 250.5924116 -251.0515276 -0.4591160
2.67 0.0806 238.6546513 -239.0633288 -0.4086775
2.83 0.0540 226.7794421 -227.1421598 -0.3627177
3.00 0.0365 214.8287994 -215.1602697 -0.3314702
3.17 0.0250 202.9238443 -203.2254107 -0.3015664
3.33 0.0168 190.9866614 -191.2643690 -0.2777075
3.50 0.0115 179.0458199 -179.3022466 -0.2564267
3.67 0.0076 167.1386565 -167.3736427 -0.2349862
3.83 0.0054 155.1572183 -155.3755787 -0.2183603
4.00 0.0035 143.2867777 -143.4844194 -0.1976416
4.17 0.0025 131.2664114 -131.4496262 -0.1832149
4.33 0.0016 119.4290758 -119.5921943 -0.1631185
4.50 0.0011 107.3797768 -107.5288963 -0.1491195
4.67 0.0008 95.5626293 -95.6927491 -0.1301198
4.83 0.0004 83.5017171 -83.6170391 -0.1153220
5.00 0.0004 71.6853409 -71.7832469 -0.0979060
5.17 0.0001 59.6342310 -59.7158763 -0.0816453
5.33 0.0002 47.7970650 -47.8630152 -0.0659502
5.50 -0.0000 54.8139513 -54.8746332 -0.0606819
5.67 0.0001 93.3976308 -93.4774156 -0.0797848
5.83 -0.0001 153.3304021 -153.4393262 -0.1089241
6.00 0.0001 224.7782025 -224.9298289 -0.1516264
-5.83 -0.0000240 425.7290146 -425.9970608 -0.2680462
-5.67 0.0000396 425.7290094 -425.9995889 -0.2705794
-5.50 0.0000863 425.7289987 -425.9974952 -0.2684965
-5.33 0.0000837 425.7289759 -425.9989712 -0.2699953
-5.17 0.0002642 425.7289367 -425.9982441 -0.2693075
-5.00 0.0002479 425.7288613 -425.9981316 -0.2692703
-4.83 0.0006056 425.7287409 -425.9990722 -0.2703313
-4.67 0.0007030 425.7285335 -425.9973371 -0.2688036
-4.50 0.0012396 425.7282103 -425.9997215 -0.2715112
-4.33 0.0016425 425.7277011 -425.9968447 -0.2691436
-4.17 0.0026026 425.7269312 -425.9999681 -0.2730369
-4.00 0.0037686 425.7257611 -425.9968326 -0.2710714
-3.83 0.0055314 425.7240054 -425.9996957 -0.2756903
-3.67 0.0081104 425.7213914 -425.9973473 -0.2759558
-3.50 0.0118512 425.7175207 -425.9989334 -0.2814127
-3.33 0.0176584 425.7118056 -425.9982844 -0.2864788
-3.17 0.0256274 425.7033592 -425.9978543 -0.2944951
-3.00 0.0375779 425.6909323 -425.9994096 -0.3084773
-2.83 0.0547925 425.6726827 -425.9967349 -0.3240522
-2.67 0.0810258 425.6459180 -426.0004155 -0.3544975
-2.50 0.1192368 425.6065862 -425.9958885 -0.3893022
-2.33 0.1754827 425.5487504 -426.0009979 -0.4522474
-2.17 0.2580809 425.4636883 -425.9955893 -0.5319010
-2.00 0.3802176 425.3385701 -426.0009273 -0.6623572
-1.83 0.5578338 425.1544727 -425.9960133 -0.8415407
-1.67 0.8086510 424.8839530 -426.0000978 -1.1161448
-1.50 1.1550771 424.4882807 -425.9972346 -1.5089540
-1.33 1.6206819 423.9140609 -425.9986377 -2.0845767
-1.17 2.2194771 423.0897287 -425.9995672 -2.9098385
-1.00 2.9232493 421.9238706 -425.9996011 -4.0757305
-0.83 3.6499885 420.3096845 -425.9946341 -5.6849496
-0.67 4.2875477 418.1372837 -425.9265252 -7.7892415
-0.50 4.7649139 415.3098836 -426.5643325 -11.2544488
-0.33 5.0841880 411.7542803 -427.4923432 -15.7380629
-0.17 5.2949238 407.4208690 -426.5719338 -19.1510648
0.00 5.4407185 402.2767844 -422.6367246 -20.3599401
0.17 5.5403711 396.2994504 -415.5377326 -19.2382822
0.33 5.5834735 389.4736947 -405.4228559 -15.9491612
0.50 5.5112765 381.7937061 -393.4704589 -11.6767528
0.67 5.2344226 373.2716184 -381.7454194 -8.4738010
0.83 4.6118264 363.9518632 -370.4155258 -6.4636627
1.00 3.6821911 353.9294523 -358.6283897 -4.6989373
1.17 2.7290929 343.3429012 -346.6705678 -3.3276666
1.33 1.9339954 332.3359875 -334.7128202 -2.3768328
1.50 1.3345076 321.0301459 -322.7578329 -1.7276870
1.67 0.9086888 309.5175425 -310.8062914 -1.2887489
1.83 0.6093134 297.8640816 -298.8485492 -0.9844676
2.00 0.4050575 286.1160201 -286.8990791 -0.7830589
2.17 0.2682730 274.3050294 -274.9400228 -0.6349934
2.33 0.1793688 262.4523084 -262.9911478 -0.5388393
2.50 0.1199418 250.5717312 -251.0321923 -0.4604612
2.67 0.0803480 238.6725180 -239.0825766 -0.4100586
2.83 0.0538007 226.7608275 -227.1249091 -0.3640816
3.00 0.0363805 214.8407750 -215.1735709 -0.3327960
3.17 0.0249309 202.9150705 -203.2179185 -0.3028480
3.33 0.0167785 190.9855058 -191.2644200 -0.2789142
3.50 0.0114896 179.0533306 -179.3109171 -0.2575865
3.67 0.0075613 167.1193806 -167.3554269 -0.2360463
3.83 0.0053818 155.1842458 -155.4036277 -0.2193819
4.00 0.0034928 143.2482862 -143.4468308 -0.1985446
4.17 0.0024991 131.3117769 -131.4958685 -0.1840917
4.33 0.0015548 119.3748864 -119.5387481 -0.1638617
4.50 0.0011161 107.4377494 -107.5875967 -0.1498473
4.67 0.0007460 95.5004414 -95.6311465 -0.1307051
4.83 0.0004503 83.5630182 -83.6789147 -0.1158965
5.00 0.0003599 71.6255225 -71.7238599 -0.0983374
5.17 0.0001085 59.6879753 -59.7700369 -0.0820616
5.33 0.0002019 47.7504048 -47.8166379 -0.0662331
5.50 -0.0000297 35.8128101 -35.8612182 -0.0484081
5.67 0.0001134 23.8752126 -23.9092126 -0.0340001
5.83 -0.0000664 11.9376043 -11.9526985 -0.0150942
6.00 0.0000631 0.0000000 -0.0013988 -0.0013988

144
NEB/examples/ESM_example/reference/Al001+H_fcp0_4/Al001+H_fcp0.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 295.6436495 -295.9689780 -0.3253285
-5.67 -0.0000 359.5555270 -359.9554012 -0.3998742
-5.50 0.0001 405.2595392 -405.7086303 -0.4490911
-5.33 0.0001 422.5855947 -423.0556101 -0.4700154
-5.17 0.0002 422.6893547 -423.1588426 -0.4694879
-5.00 0.0004 422.5741084 -423.0433456 -0.4692373
-4.83 0.0004 422.6951982 -423.1657404 -0.4705422
-4.67 0.0009 422.5731983 -423.0419468 -0.4687485
-4.50 0.0010 422.6900166 -423.1617285 -0.4717120
-4.33 0.0017 422.5817998 -423.0508891 -0.4690893
-4.17 0.0023 422.6753475 -423.1485150 -0.4731675
-4.00 0.0036 422.5964087 -423.0674098 -0.4710011
-3.83 0.0052 422.6540891 -423.1297306 -0.4756414
-3.67 0.0076 422.6115096 -423.0872527 -0.4757431
-3.50 0.0111 422.6290241 -423.1099819 -0.4809578
-3.33 0.0163 422.6199788 -423.1057541 -0.4857753
-3.17 0.0240 422.6005782 -423.0936974 -0.4931192
-3.00 0.0348 422.6125257 -423.1189876 -0.5064619
-2.83 0.0513 422.5634343 -423.0840657 -0.5206314
-2.67 0.0755 422.5751975 -423.1246740 -0.5494765
-2.50 0.1121 422.5008286 -423.0823377 -0.5815091
-2.33 0.1656 422.4817808 -423.1226284 -0.6408476
-2.17 0.2454 422.3724590 -423.0876601 -0.7152011
-2.00 0.3638 422.2761838 -423.1146410 -0.8384572
-1.83 0.5377 422.0894725 -423.0974715 -1.0079990
-1.67 0.7861 421.8341654 -423.1038418 -1.2696764
-1.50 1.1315 421.4618910 -423.1083593 -1.6464683
-1.33 1.5994 420.8917958 -423.0938366 -2.2020409
-1.17 2.2034 420.1128656 -423.1174222 -3.0045565
-1.00 2.9189 418.9456363 -423.0904048 -4.1447685
-0.83 3.6615 417.3860245 -423.1142360 -5.7282115
-0.67 4.3165 415.2102079 -423.0183184 -7.8081106
-0.50 4.7982 412.4269307 -423.6803466 -11.2534160
-0.33 5.0931 408.8680497 -424.5899744 -15.7219247
-0.17 5.2344 404.5602247 -423.6803837 -19.1201590
0.00 5.2651 399.4376522 -419.7429969 -20.3053447
0.17 5.2159 393.5061548 -412.6371717 -19.1310169
0.33 5.0957 386.7958936 -402.5376754 -15.7417818
0.50 4.8859 379.2711444 -390.5537012 -11.2825568
0.67 4.5594 371.0456335 -378.9080174 -7.8623838
0.83 4.1311 362.0685431 -367.9120119 -5.8434688
1.00 3.6490 352.5158195 -356.9194678 -4.4036483
1.17 3.1697 342.3496407 -345.8292698 -3.4796292
1.33 2.6252 331.7446379 -334.5109185 -2.7662806
1.50 1.9694 320.7054716 -322.7529224 -2.0474509
1.67 1.3642 309.3807812 -310.8103588 -1.4295776
1.83 0.9091 297.8468612 -298.8533697 -1.0065085
2.00 0.5916 286.1502774 -286.8892158 -0.7389385
2.17 0.3852 274.4020655 -274.9541325 -0.5520670
2.33 0.2493 262.5371881 -262.9738933 -0.4367053
2.50 0.1615 250.7022343 -251.0511432 -0.3489089
2.67 0.1040 238.7671113 -239.0636546 -0.2965433
2.83 0.0679 226.8903017 -227.1419059 -0.2516041
3.00 0.0444 214.9363792 -215.1604411 -0.2240619
3.17 0.0292 203.0265104 -203.2253291 -0.1988188
3.33 0.0192 191.0839721 -191.2643573 -0.1803852
3.50 0.0125 179.1373761 -179.3023507 -0.1649746
3.67 0.0085 167.2240736 -167.3734508 -0.1493772
3.83 0.0054 155.2368598 -155.3758497 -0.1389898
4.00 0.0038 143.3598639 -143.4840812 -0.1242173
4.17 0.0023 131.3339399 -131.4500165 -0.1160766
4.33 0.0017 119.4897856 -119.5917688 -0.1019832
4.50 0.0010 107.4351457 -107.5293386 -0.0941929
4.67 0.0007 95.6110266 -95.6923088 -0.0812823
4.83 0.0004 83.5448818 -83.6174589 -0.0725771
5.00 0.0003 71.7215219 -71.7828647 -0.0613429
5.17 0.0002 59.6651337 -59.7162057 -0.0510720
5.33 0.0000 47.8211229 -47.8627510 -0.0416281
5.50 0.0001 54.7018160 -54.7523976 -0.0505816
5.67 -0.0001 92.9344607 -93.0321236 -0.0976630
5.83 0.0001 152.3747119 -152.5378585 -0.1631466
6.00 -0.0001 223.2588513 -223.5052984 -0.2464471
-5.83 0.0000915 422.6490649 -423.1030990 -0.4540341
-5.67 -0.0000191 422.6490614 -423.1056971 -0.4566356
-5.50 0.0001019 422.6490563 -423.1035707 -0.4545144
-5.33 0.0001315 422.6490376 -423.1050396 -0.4560020
-5.17 0.0001786 422.6489985 -423.1043582 -0.4553596
-5.00 0.0003829 422.6489293 -423.1041662 -0.4552370
-4.83 0.0004359 422.6488048 -423.1052122 -0.4564074
-4.67 0.0008597 422.6486066 -423.1033561 -0.4547495
-4.50 0.0010289 422.6482826 -423.1058654 -0.4575829
-4.33 0.0017356 422.6477912 -423.1028720 -0.4550808
-4.17 0.0023441 422.6470378 -423.1060921 -0.4590543
-4.00 0.0036360 422.6459140 -423.1028897 -0.4569756
-3.83 0.0051572 422.6442321 -423.1057825 -0.4615504
-3.67 0.0075725 422.6417472 -423.1034457 -0.4616984
-3.50 0.0111083 422.6380880 -423.1049787 -0.4668907
-3.33 0.0162834 422.6327059 -423.1044207 -0.4717148
-3.17 0.0239844 422.6247950 -423.1038690 -0.4790740
-3.00 0.0348102 422.6131710 -423.1055658 -0.4923948
-2.83 0.0513055 422.5961376 -423.1027430 -0.5066053
-2.67 0.0755463 422.5711460 -423.1065636 -0.5354176
-2.50 0.1121420 422.5344164 -423.1019197 -0.5675033
-2.33 0.1656458 422.4802894 -423.1071087 -0.6268192
-2.17 0.2454488 422.4004406 -423.1016697 -0.7012291
-2.00 0.3638753 422.2824859 -423.1069807 -0.8244947
-1.83 0.5378419 422.1080561 -423.1021549 -0.9940988
-1.67 0.7862927 421.8502491 -423.1060917 -1.2558425
-1.50 1.1317177 421.4707030 -423.1034281 -1.6327251
-1.33 1.5997887 420.9161389 -423.1045934 -2.1884545
-1.17 2.2038423 420.1146374 -423.1057789 -2.9911415
-1.00 2.9195506 418.9739104 -423.1055640 -4.1316536
-0.83 3.6621595 417.3853791 -423.1008081 -5.7154291
-0.67 4.3172674 415.2367312 -423.0325609 -7.7958297
-0.50 4.7988887 412.4287039 -423.6703943 -11.2416904
-0.33 5.0937491 408.8876278 -424.5985355 -15.7109077
-0.17 5.2351130 404.5678652 -423.6777860 -19.1099208
0.00 5.2659561 399.4471881 -419.7431979 -20.2960098
0.17 5.2167446 393.5204753 -412.6431907 -19.1227154
0.33 5.0963628 386.7951516 -402.5297729 -15.7346213
0.50 4.8859956 379.2899117 -390.5665816 -11.2766699
0.67 4.5588783 371.0373899 -378.8951249 -7.8577350
0.83 4.1298731 362.0875019 -367.9275328 -5.8400310
1.00 3.6473890 352.5053958 -356.9065864 -4.4011906
1.17 3.1678732 342.3641503 -345.8419603 -3.4778100
1.33 2.6235814 331.7382315 -334.5027308 -2.7644992
1.50 1.9683336 320.7118526 -322.7574055 -2.0455529
1.67 1.3637687 309.3830808 -310.8107476 -1.4276668
1.83 0.9090071 297.8433097 -298.8479155 -1.0046058
2.00 0.5917192 286.1624783 -286.8995113 -0.7370329
2.17 0.3853264 274.3895252 -274.9396576 -0.5501324
2.33 0.2494597 262.5566403 -262.9914627 -0.4348223
2.50 0.1616283 250.6849060 -251.0319301 -0.3470241
2.67 0.1040693 238.7880257 -239.0827819 -0.2947562
2.83 0.0679180 226.8749183 -227.1247629 -0.2498446
3.00 0.0444592 214.9512454 -215.1736592 -0.2224138
3.17 0.0292341 203.0206533 -203.2178837 -0.1972304
3.33 0.0192644 191.0855144 -191.2644082 -0.1788938
3.50 0.0124860 179.1473844 -179.3109663 -0.1635819
3.67 0.0084602 167.2073029 -167.3553507 -0.1480478
3.83 0.0053905 155.2659165 -155.4037198 -0.1378033
4.00 0.0038208 143.3236809 -143.4467336 -0.1230527
4.17 0.0022821 131.3808636 -131.4959610 -0.1150974
4.33 0.0017037 119.4376804 -119.5386688 -0.1009884
4.50 0.0009724 107.4942414 -107.5876566 -0.0934152
4.67 0.0007497 95.5506443 -95.6311101 -0.0804658
4.83 0.0004342 83.6069352 -83.6789258 -0.0719907
5.00 0.0002580 71.6631572 -71.7238732 -0.0607160
5.17 0.0002199 59.7193374 -59.7700019 -0.0506645
5.33 0.0000243 47.7754873 -47.8166899 -0.0412026
5.50 0.0001470 35.8316273 -35.8611550 -0.0295277
5.67 -0.0000802 23.8877519 -23.9092804 -0.0215285
5.83 0.0001111 11.9438805 -11.9526327 -0.0087522
6.00 -0.0000860 0.0000000 -0.0014561 -0.0014561

144
NEB/examples/ESM_example/reference/Al001+H_fcp0_5/Al001+H_fcp0.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 294.3550531 -294.7111044 -0.3560513
-5.67 -0.0000 357.9606609 -358.4030325 -0.4423716
-5.50 0.0002 403.4479804 -403.9475179 -0.4995376
-5.33 0.0001 420.6924052 -421.2158412 -0.5234360
-5.17 0.0003 420.7957003 -421.3185904 -0.5228901
-5.00 0.0004 420.6809451 -421.2036295 -0.5226844
-4.83 0.0005 420.8014762 -421.3254622 -0.5239861
-4.67 0.0009 420.6799977 -421.2022296 -0.5222319
-4.50 0.0011 420.7962559 -421.3214771 -0.5252212
-4.33 0.0018 420.6884950 -421.2111223 -0.5226273
-4.17 0.0024 420.7815662 -421.3083320 -0.5267657
-4.00 0.0037 420.7029445 -421.2275609 -0.5246164
-3.83 0.0051 420.7602906 -421.2896376 -0.5293470
-3.67 0.0076 420.7178561 -421.2473117 -0.5294556
-3.50 0.0109 420.7352160 -421.2699772 -0.5347612
-3.33 0.0161 420.7261806 -421.2657341 -0.5395535
-3.17 0.0235 420.7068355 -421.2537582 -0.5469227
-3.00 0.0341 420.7187739 -421.2789189 -0.5601449
-2.83 0.0500 420.6700293 -421.2441565 -0.5741272
-2.67 0.0737 420.6820356 -421.2845946 -0.6025590
-2.50 0.1093 420.6085348 -421.2424207 -0.6338860
-2.33 0.1615 420.5904530 -421.2825728 -0.6921198
-2.17 0.2396 420.4830306 -421.2477065 -0.7646759
-2.00 0.3559 420.3893027 -421.2746306 -0.8853279
-1.83 0.5279 420.2065055 -421.2574688 -1.0509634
-1.67 0.7741 419.9565317 -421.2638795 -1.3073478
-1.50 1.1180 419.5914166 -421.2683143 -1.6768977
-1.33 1.5860 419.0306160 -421.2539069 -2.2232908
-1.17 2.1935 418.2628367 -421.2773577 -3.0145211
-1.00 2.9170 417.1084236 -421.2504791 -4.1420555
-0.83 3.6726 415.5616165 -421.2741839 -5.7125674
-0.67 4.3447 413.3971027 -421.1783643 -7.7812615
-0.50 4.8426 410.6205848 -421.8403376 -11.2197528
-0.33 5.1435 407.0619836 -422.7499649 -15.6879813
-0.17 5.2678 402.7468636 -421.8404392 -19.0935757
0.00 5.2507 397.6123598 -417.9029168 -20.2905570
0.17 5.1277 391.6714901 -410.7973017 -19.1258116
0.33 4.9298 384.9653437 -400.6975158 -15.7321721
0.50 4.6546 377.4701106 -388.7139259 -11.2438153
0.67 4.2709 369.3092377 -377.0677104 -7.7584728
0.83 3.7778 360.4413681 -366.0725296 -5.6311615
1.00 3.2446 351.0515899 -355.0720080 -4.0204181
1.17 2.7765 341.1098412 -344.0107619 -2.9009208
1.33 2.4203 330.7870281 -333.0042097 -2.2171816
1.50 2.1577 320.0586796 -321.9255276 -1.8668481
1.67 1.8436 309.0172653 -310.5949106 -1.5776454
1.83 1.3896 297.6971718 -298.8534155 -1.1562438
2.00 0.9480 286.1423607 -286.8933186 -0.7509580
2.17 0.6201 274.4810464 -274.9538100 -0.4727636
2.33 0.3966 262.6668624 -262.9740602 -0.3071978
2.50 0.2555 250.8592811 -251.0509960 -0.1917149
2.67 0.1629 238.9372311 -239.0638009 -0.1265698
2.83 0.1036 227.0639760 -227.1417645 -0.0777885
3.00 0.0654 215.1083301 -215.1605676 -0.0522375
3.17 0.0422 203.1931961 -203.2252283 -0.0320321
3.33 0.0272 191.2435128 -191.2644222 -0.0209094
3.50 0.0173 179.2885115 -179.3023302 -0.0138187
3.67 0.0111 167.3659189 -167.3734208 -0.0075019
3.83 0.0070 155.3692823 -155.3759331 -0.0066508
4.00 0.0048 143.4821399 -143.4839445 -0.0018047
4.17 0.0029 131.4465465 -131.4502028 -0.0036563
4.33 0.0021 119.5918402 -119.5915397 0.0003005
4.50 0.0011 107.5275135 -107.5296008 -0.0020874
4.67 0.0009 95.6926653 -95.6920253 0.0006399
4.83 0.0004 83.6168446 -83.6177501 -0.0009055
5.00 0.0004 71.7827144 -71.7825802 0.0001342
5.17 0.0002 59.7165976 -59.7164692 0.0001284
5.33 0.0001 47.8618911 -47.8625220 -0.0006308
5.50 0.0001 54.6520066 -54.6735181 -0.0215115
5.67 -0.0000 92.6615572 -92.7444974 -0.0829402
5.83 0.0001 151.7917084 -151.9557379 -0.1640296
6.00 -0.0001 222.3224080 -222.5853016 -0.2628936
-5.83 0.0001296 420.7411332 -421.2621260 -0.5209928
-5.67 -0.0000476 420.7411229 -421.2647432 -0.5236204
-5.50 0.0001683 420.7411120 -421.2625876 -0.5214756
-5.33 0.0000934 420.7410814 -421.2640929 -0.5230115
-5.17 0.0002562 420.7410318 -421.2633715 -0.5223397
-5.00 0.0003544 420.7409446 -421.2632194 -0.5222748
-4.83 0.0005105 420.7408024 -421.2642292 -0.5234268
-4.67 0.0008623 420.7405786 -421.2624022 -0.5218236
-4.50 0.0010833 420.7402259 -421.2648922 -0.5246663
-4.33 0.0017681 420.7396991 -421.2619066 -0.5222075
-4.17 0.0023635 420.7389052 -421.2651311 -0.5262259
-4.00 0.0036985 420.7377367 -421.2619124 -0.5241757
-3.83 0.0051183 420.7360031 -421.2648320 -0.5288289
-3.67 0.0075671 420.7334698 -421.2624601 -0.5289904
-3.50 0.0109125 420.7297671 -421.2640334 -0.5342662
-3.33 0.0160945 420.7243675 -421.2634337 -0.5390662
-3.17 0.0234833 420.7164737 -421.2629213 -0.5464477
-3.00 0.0340600 420.7049413 -421.2645849 -0.5596436
-2.83 0.0499921 420.6881199 -421.2617857 -0.5736659
-2.67 0.0736550 420.6635406 -421.2655951 -0.6020544
-2.50 0.1093462 420.6275178 -421.2609484 -0.6334306
-2.33 0.1614968 420.5745321 -421.2661548 -0.6916228
-2.17 0.2396024 420.4964642 -421.2606842 -0.7642200
-2.00 0.3559417 420.3811927 -421.2660391 -0.8848465
-1.83 0.5279209 420.2106587 -421.2611603 -1.0505016
-1.67 0.7740561 419.9582747 -421.2651551 -1.3068805
-1.50 1.1179244 419.5860154 -421.2624334 -1.6764180
-1.33 1.5858969 419.0408360 -421.2636514 -2.2228154
-1.17 2.1934666 418.2507996 -421.2647955 -3.0139959
-1.00 2.9169291 417.1230751 -421.2646052 -4.1415300
-0.83 3.6725640 415.5478787 -421.2598466 -5.7119680
-0.67 4.3447085 413.4109180 -421.1915757 -7.7806577
-0.50 4.8427038 410.6103776 -421.8294625 -11.2190850
-0.33 5.1436089 407.0702020 -422.7575183 -15.6873163
-0.17 5.2678863 402.7439984 -421.8368878 -19.0928893
0.00 5.2507912 397.6122582 -417.9021459 -20.2898877
0.17 5.1278004 391.6771521 -410.8023295 -19.1251774
0.33 4.9298807 384.9571080 -400.6886770 -15.7315690
0.50 4.6547208 377.4824868 -388.7257846 -11.2432978
0.67 4.2709944 369.2959076 -377.0539045 -7.7579969
0.83 3.7777885 360.4562157 -366.0870154 -5.6307997
1.00 3.2445865 351.0380983 -355.0582010 -4.0201027
1.17 2.7764597 341.1218368 -344.0225533 -2.9007165
1.33 2.4202625 330.7786135 -332.9956351 -2.2170216
1.50 2.1576412 320.0631617 -321.9299259 -1.8667643
1.67 1.8434794 309.0177183 -310.5953159 -1.5775976
1.83 1.3895514 297.6917612 -298.8479793 -1.1562181
2.00 0.9479589 286.1526094 -286.9035741 -0.7509647
2.17 0.6200270 274.4666452 -274.9393942 -0.4727491
2.33 0.3965821 262.6843313 -262.9915558 -0.3072246
2.50 0.2555339 250.8401669 -251.0318650 -0.1916981
2.67 0.1629084 238.9562456 -239.0828450 -0.1265994
2.83 0.1036096 227.0469258 -227.1246974 -0.0777717
3.00 0.0653538 215.1214678 -215.1737256 -0.0522578
3.17 0.0422143 203.1857957 -203.2178193 -0.0320235
3.33 0.0271614 191.2435564 -191.2644678 -0.0209114
3.50 0.0173509 179.2970869 -179.3109143 -0.0138274
3.67 0.0111341 167.3479125 -167.3553930 -0.0074805
3.83 0.0070432 155.3970063 -155.4036886 -0.0066823
4.00 0.0048274 143.4449939 -143.4467531 -0.0017591
4.17 0.0028744 131.4922426 -131.4959530 -0.0037104
4.33 0.0020673 119.5390318 -119.5386661 0.0003657
4.50 0.0010975 107.5855106 -107.5876683 -0.0021577
4.67 0.0009293 95.6318069 -95.6310912 0.0007157
4.83 0.0004369 83.6779685 -83.6789495 -0.0009810
5.00 0.0003659 71.7240551 -71.7238472 0.0002079
5.17 0.0001722 59.7700889 -59.7700277 0.0000611
5.33 0.0000931 47.8160942 -47.8166665 -0.0005723
5.50 0.0001186 35.8620835 -35.8611741 0.0009094
5.67 -0.0000464 23.9080584 -23.9092671 -0.0012087
5.83 0.0001121 11.9540341 -11.9526395 0.0013947
6.00 -0.0000886 -0.0000000 -0.0014563 -0.0014563

20
NEB/examples/ESM_example/reference/Al001+H_fcp1.axsf
View File

@ -6,36 +6,36 @@
0.0000000000 0.0000000000 12.0000047284
PRIMCOORD 1
5 1
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0011651461
H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 0.0000000000 -0.0011747118
PRIMCOORD 2
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 0.7425485465 0.7425485465 1.3090816254 0.0000000000 0.0000000000 0.0008831575
H 0.7386216612 0.7386216612 1.3145009089 0.0000000000 0.0000000000 0.0005467939
PRIMCOORD 3
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 1.4316904108 1.4316904108 0.7871398073 -0.0000000000 -0.0000000000 -0.0001417663
H 1.4317204441 1.4317204441 0.8040646602 -0.0000000000 -0.0000000000 -0.0010189683
PRIMCOORD 4
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.1209437473 2.1209437473 1.3090663316 -0.0000000000 -0.0000000000 0.0008981702
H 2.1248514471 2.1248514471 1.3144731173 -0.0000000000 -0.0000000000 0.0005575983
PRIMCOORD 5
5 1
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 0.0000000000 -0.0011844877
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 -0.0000000000 -0.0011563747

6
NEB/examples/ESM_example/reference/Al001+H_fcp1.crd
View File

@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr)
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 1.4032133932 1.4032133932 2.4738057576
H 1.3957926555 1.3957926555 2.4840467193
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 2.7055027834 2.7055027834 1.4874786640
H 2.7055595381 2.7055595381 1.5194620009
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 4.0080028256 4.0080028256 2.4737768565
H 4.0153873081 4.0153873081 2.4839942007
LAST_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000

10
NEB/examples/ESM_example/reference/Al001+H_fcp1.dat
View File

@ -1,5 +1,5 @@
0.0000000000 0.0000000000 0.0317052373
0.2496897772 -0.0731753771 0.0149782215
0.4999908311 0.0161248543 0.0038576623
0.7503217146 -0.0731747217 0.0154028610
1.0000000000 -0.0002669603 0.0322315484
0.0000000000 0.0000000000 0.0319655338
0.2489531801 -0.0731859030 0.0329139312
0.4999992775 0.0163912623 0.0277275410
0.7510516399 -0.0731865171 0.0331425347
1.0000000000 -0.0002132129 0.0314665545

4
NEB/examples/ESM_example/reference/Al001+H_fcp1.in
View File

@ -15,8 +15,8 @@ END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp1'
outdir = '/home/pietro/espresso-svn/tempdir/',
pseudo_dir = '/home/pietro/espresso-svn/pseudo/',
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
/
&SYSTEM
ibrav = 0,

500
NEB/examples/ESM_example/reference/Al001+H_fcp1.int
View File

@ -1,251 +1,251 @@
0.0000000000 0.0000000000
0.0040000000 -0.0000584059
0.0080000000 -0.0002310429
0.0120000000 -0.0005140402
0.0160000000 -0.0009035270
0.0200000000 -0.0013956323
0.0240000000 -0.0019864853
0.0280000000 -0.0026722150
0.0320000000 -0.0034489508
0.0360000000 -0.0043128215
0.0400000000 -0.0052599565
0.0440000000 -0.0062864848
0.0480000000 -0.0073885355
0.0520000000 -0.0085622379
0.0560000000 -0.0098037209
0.0600000000 -0.0111091137
0.0640000000 -0.0124745456
0.0680000000 -0.0138961455
0.0720000000 -0.0153700426
0.0760000000 -0.0168923661
0.0800000000 -0.0184592450
0.0840000000 -0.0200668086
0.0880000000 -0.0217111859
0.0920000000 -0.0233885061
0.0960000000 -0.0250948982
0.1000000000 -0.0268264915
0.1040000000 -0.0285794150
0.1080000000 -0.0303497979
0.1120000000 -0.0321337693
0.1160000000 -0.0339274583
0.1200000000 -0.0357269941
0.1240000000 -0.0375285058
0.1280000000 -0.0393281225
0.1320000000 -0.0411219733
0.1360000000 -0.0429061875
0.1400000000 -0.0446768940
0.1440000000 -0.0464302220
0.1480000000 -0.0481623008
0.1520000000 -0.0498692593
0.1560000000 -0.0515472267
0.1600000000 -0.0531923322
0.1640000000 -0.0548007048
0.1680000000 -0.0563684738
0.1720000000 -0.0578917682
0.1760000000 -0.0593667171
0.1800000000 -0.0607894498
0.1840000000 -0.0621560952
0.1880000000 -0.0634627826
0.1920000000 -0.0647056411
0.1960000000 -0.0658807998
0.2000000000 -0.0669843878
0.2040000000 -0.0680125343
0.2080000000 -0.0689613683
0.2120000000 -0.0698270191
0.2160000000 -0.0706056157
0.2200000000 -0.0712932873
0.2240000000 -0.0718861630
0.2280000000 -0.0723803720
0.2320000000 -0.0727720432
0.2360000000 -0.0730573060
0.2400000000 -0.0732322894
0.2440000000 -0.0732931226
0.2480000000 -0.0732359346
0.2520000000 -0.0730566966
0.2560000000 -0.0727541452
0.2600000000 -0.0723320724
0.2640000000 -0.0717945921
0.2680000000 -0.0711458183
0.2720000000 -0.0703898651
0.2760000000 -0.0695308465
0.2800000000 -0.0685728765
0.2840000000 -0.0675200690
0.2880000000 -0.0663765382
0.2920000000 -0.0651463979
0.2960000000 -0.0638337622
0.3000000000 -0.0624427451
0.3040000000 -0.0609774606
0.3080000000 -0.0594420228
0.3120000000 -0.0578405456
0.3160000000 -0.0561771430
0.3200000000 -0.0544559290
0.3240000000 -0.0526810177
0.3280000000 -0.0508565230
0.3320000000 -0.0489865590
0.3360000000 -0.0470752396
0.3400000000 -0.0451266789
0.3440000000 -0.0431449909
0.3480000000 -0.0411342896
0.3520000000 -0.0390986889
0.3560000000 -0.0370423029
0.3600000000 -0.0349692456
0.3640000000 -0.0328836311
0.3680000000 -0.0307895732
0.3720000000 -0.0286911860
0.3760000000 -0.0265925836
0.3800000000 -0.0244978799
0.3840000000 -0.0224111889
0.3880000000 -0.0203366247
0.3920000000 -0.0182783012
0.3960000000 -0.0162403324
0.4000000000 -0.0142268324
0.4040000000 -0.0122419152
0.4080000000 -0.0102896947
0.4120000000 -0.0083742850
0.4160000000 -0.0064998001
0.4200000000 -0.0046703540
0.4240000000 -0.0028900607
0.4280000000 -0.0011630342
0.4320000000 0.0005066116
0.4360000000 0.0021147625
0.4400000000 0.0036573046
0.4440000000 0.0051301239
0.4480000000 0.0065291063
0.4520000000 0.0078501379
0.4560000000 0.0090891047
0.4600000000 0.0102418926
0.4640000000 0.0113043877
0.4680000000 0.0122724759
0.4720000000 0.0131420432
0.4760000000 0.0139089757
0.4800000000 0.0145691593
0.4840000000 0.0151184800
0.4880000000 0.0155528239
0.4920000000 0.0158680768
0.4960000000 0.0160601248
0.5000000000 0.0161248540
0.5040000000 0.0160595936
0.5080000000 0.0158671540
0.5120000000 0.0155516431
0.5160000000 0.0151171688
0.5200000000 0.0145678391
0.5240000000 0.0139077620
0.5280000000 0.0131410456
0.5320000000 0.0122717976
0.5360000000 0.0113041262
0.5400000000 0.0102421394
0.5440000000 0.0090899450
0.5480000000 0.0078516510
0.5520000000 0.0065313655
0.5560000000 0.0051331965
0.5600000000 0.0036612518
0.5640000000 0.0021196395
0.5680000000 0.0005124675
0.5720000000 -0.0011561562
0.5760000000 -0.0028821235
0.5800000000 -0.0046613266
0.5840000000 -0.0064896575
0.5880000000 -0.0083630081
0.5920000000 -0.0102772705
0.5960000000 -0.0122283367
0.6000000000 -0.0142120988
0.6040000000 -0.0162244488
0.6080000000 -0.0182612786
0.6120000000 -0.0203184804
0.6160000000 -0.0223919461
0.6200000000 -0.0244775677
0.6240000000 -0.0265712374
0.6280000000 -0.0286688471
0.6320000000 -0.0307662888
0.6360000000 -0.0328594546
0.6400000000 -0.0349442364
0.6440000000 -0.0370165264
0.6480000000 -0.0390722165
0.6520000000 -0.0411071987
0.6560000000 -0.0431173651
0.6600000000 -0.0450986078
0.6640000000 -0.0470468186
0.6680000000 -0.0489578897
0.6720000000 -0.0508277131
0.6760000000 -0.0526521808
0.6800000000 -0.0544271848
0.6840000000 -0.0561486171
0.6880000000 -0.0578123698
0.6920000000 -0.0594143349
0.6960000000 -0.0609504044
0.7000000000 -0.0624164704
0.7040000000 -0.0638084248
0.7080000000 -0.0651221597
0.7120000000 -0.0663535672
0.7160000000 -0.0674985391
0.7200000000 -0.0685529676
0.7240000000 -0.0695127447
0.7280000000 -0.0703737624
0.7320000000 -0.0711319128
0.7360000000 -0.0717830878
0.7400000000 -0.0723231794
0.7440000000 -0.0727480798
0.7480000000 -0.0730536809
0.7520000000 -0.0732361910
0.7560000000 -0.0732968501
0.7600000000 -0.0732396786
0.7640000000 -0.0730685392
0.7680000000 -0.0727872946
0.7720000000 -0.0723998075
0.7760000000 -0.0719099406
0.7800000000 -0.0713215566
0.7840000000 -0.0706385182
0.7880000000 -0.0698646882
0.7920000000 -0.0690039292
0.7960000000 -0.0680601040
0.8000000000 -0.0670370752
0.8040000000 -0.0659387056
0.8080000000 -0.0647688578
0.8120000000 -0.0635313946
0.8160000000 -0.0622301787
0.8200000000 -0.0608690729
0.8240000000 -0.0594519397
0.8280000000 -0.0579826419
0.8320000000 -0.0564650422
0.8360000000 -0.0549030034
0.8400000000 -0.0533003881
0.8440000000 -0.0516610590
0.8480000000 -0.0499888789
0.8520000000 -0.0482877105
0.8560000000 -0.0465614164
0.8600000000 -0.0448138594
0.8640000000 -0.0430489022
0.8680000000 -0.0412704074
0.8720000000 -0.0394822379
0.8760000000 -0.0376882562
0.8800000000 -0.0358923252
0.8840000000 -0.0340983075
0.8880000000 -0.0323100658
0.8920000000 -0.0305314629
0.8960000000 -0.0287663614
0.9000000000 -0.0270186241
0.9040000000 -0.0252921136
0.9080000000 -0.0235906927
0.9120000000 -0.0219182240
0.9160000000 -0.0202785704
0.9200000000 -0.0186755944
0.9240000000 -0.0171131588
0.9280000000 -0.0155951264
0.9320000000 -0.0141253597
0.9360000000 -0.0127077216
0.9400000000 -0.0113460747
0.9440000000 -0.0100442817
0.9480000000 -0.0088062054
0.9520000000 -0.0076357085
0.9560000000 -0.0065366536
0.9600000000 -0.0055129035
0.9640000000 -0.0045683208
0.9680000000 -0.0037067684
0.9720000000 -0.0029321088
0.9760000000 -0.0022482048
0.9800000000 -0.0016589192
0.9840000000 -0.0011681145
0.9880000000 -0.0007796536
0.9920000000 -0.0004973991
0.9960000000 -0.0003252138
1.0000000000 -0.0002669603
0.0040000000 -0.0000576969
0.0080000000 -0.0002282532
0.0120000000 -0.0005078669
0.0160000000 -0.0008927361
0.0200000000 -0.0013790589
0.0240000000 -0.0019630336
0.0280000000 -0.0026408581
0.0320000000 -0.0034087306
0.0360000000 -0.0042628493
0.0400000000 -0.0051994122
0.0440000000 -0.0062146175
0.0480000000 -0.0073046633
0.0520000000 -0.0084657476
0.0560000000 -0.0096940687
0.0600000000 -0.0109858246
0.0640000000 -0.0123372135
0.0680000000 -0.0137444335
0.0720000000 -0.0152036826
0.0760000000 -0.0167111591
0.0800000000 -0.0182630610
0.0840000000 -0.0198555864
0.0880000000 -0.0214849335
0.0920000000 -0.0231473004
0.0960000000 -0.0248388852
0.1000000000 -0.0265558860
0.1040000000 -0.0282945009
0.1080000000 -0.0300509281
0.1120000000 -0.0318213657
0.1160000000 -0.0336020117
0.1200000000 -0.0353890644
0.1240000000 -0.0371787218
0.1280000000 -0.0389671820
0.1320000000 -0.0407506432
0.1360000000 -0.0425253035
0.1400000000 -0.0442873610
0.1440000000 -0.0460330138
0.1480000000 -0.0477584601
0.1520000000 -0.0494598979
0.1560000000 -0.0511335254
0.1600000000 -0.0527755406
0.1640000000 -0.0543821418
0.1680000000 -0.0559495270
0.1720000000 -0.0574738944
0.1760000000 -0.0589514420
0.1800000000 -0.0603783680
0.1840000000 -0.0617508705
0.1880000000 -0.0630651476
0.1920000000 -0.0643173974
0.1960000000 -0.0655038182
0.2000000000 -0.0666206078
0.2040000000 -0.0676639646
0.2080000000 -0.0686300866
0.2120000000 -0.0695151719
0.2160000000 -0.0703154187
0.2200000000 -0.0710270250
0.2240000000 -0.0716461890
0.2280000000 -0.0721691088
0.2320000000 -0.0725919825
0.2360000000 -0.0729110082
0.2400000000 -0.0731223842
0.2440000000 -0.0732223083
0.2480000000 -0.0732069789
0.2520000000 -0.0730702993
0.2560000000 -0.0728072118
0.2600000000 -0.0724216078
0.2640000000 -0.0719176790
0.2680000000 -0.0712996170
0.2720000000 -0.0705716134
0.2760000000 -0.0697378600
0.2800000000 -0.0688025484
0.2840000000 -0.0677698702
0.2880000000 -0.0666440172
0.2920000000 -0.0654291809
0.2960000000 -0.0641295531
0.3000000000 -0.0627493253
0.3040000000 -0.0612926893
0.3080000000 -0.0597638367
0.3120000000 -0.0581669592
0.3160000000 -0.0565062485
0.3200000000 -0.0547858961
0.3240000000 -0.0530100938
0.3280000000 -0.0511830332
0.3320000000 -0.0493089059
0.3360000000 -0.0473919037
0.3400000000 -0.0454362182
0.3440000000 -0.0434460410
0.3480000000 -0.0414255639
0.3520000000 -0.0393789784
0.3560000000 -0.0373104762
0.3600000000 -0.0352242491
0.3640000000 -0.0331244886
0.3680000000 -0.0310153863
0.3720000000 -0.0289011341
0.3760000000 -0.0267859235
0.3800000000 -0.0246739462
0.3840000000 -0.0225693938
0.3880000000 -0.0204764580
0.3920000000 -0.0183993306
0.3960000000 -0.0163422030
0.4000000000 -0.0143092670
0.4040000000 -0.0123047143
0.4080000000 -0.0103327364
0.4120000000 -0.0083975252
0.4160000000 -0.0065032721
0.4200000000 -0.0046541690
0.4240000000 -0.0028544074
0.4280000000 -0.0011081790
0.4320000000 0.0005803246
0.4360000000 0.0022069116
0.4400000000 0.0037673904
0.4440000000 0.0052575694
0.4480000000 0.0066732569
0.4520000000 0.0080102612
0.4560000000 0.0092643907
0.4600000000 0.0104314537
0.4640000000 0.0115072586
0.4680000000 0.0124876137
0.4720000000 0.0133683273
0.4760000000 0.0141452078
0.4800000000 0.0148140635
0.4840000000 0.0153707028
0.4880000000 0.0158109339
0.4920000000 0.0161305653
0.4960000000 0.0163254053
0.5000000000 0.0163912622
0.5040000000 0.0163253780
0.5080000000 0.0161305812
0.5120000000 0.0158110599
0.5160000000 0.0153710024
0.5200000000 0.0148145969
0.5240000000 0.0141460317
0.5280000000 0.0133694949
0.5320000000 0.0124891747
0.5360000000 0.0115092594
0.5400000000 0.0104339371
0.5440000000 0.0092673962
0.5480000000 0.0080138247
0.5520000000 0.0066774109
0.5560000000 0.0052623431
0.5600000000 0.0037728094
0.5640000000 0.0022129980
0.5680000000 0.0005870972
0.5720000000 -0.0011007048
0.5760000000 -0.0028462199
0.5800000000 -0.0046452598
0.5840000000 -0.0064936362
0.5880000000 -0.0083871610
0.5920000000 -0.0103216460
0.5960000000 -0.0122929029
0.6000000000 -0.0142967436
0.6040000000 -0.0163289798
0.6080000000 -0.0183854233
0.6120000000 -0.0204618859
0.6160000000 -0.0225541795
0.6200000000 -0.0246581156
0.6240000000 -0.0267695063
0.6280000000 -0.0288841632
0.6320000000 -0.0309978981
0.6360000000 -0.0331065229
0.6400000000 -0.0352058492
0.6440000000 -0.0372916890
0.6480000000 -0.0393598540
0.6520000000 -0.0414061559
0.6560000000 -0.0434264066
0.6600000000 -0.0454164178
0.6640000000 -0.0473720014
0.6680000000 -0.0492889691
0.6720000000 -0.0511631327
0.6760000000 -0.0529903040
0.6800000000 -0.0547662948
0.6840000000 -0.0564869168
0.6880000000 -0.0581479820
0.6920000000 -0.0597453019
0.6960000000 -0.0612746885
0.7000000000 -0.0627319535
0.7040000000 -0.0641129088
0.7080000000 -0.0654133660
0.7120000000 -0.0666291370
0.7160000000 -0.0677560336
0.7200000000 -0.0687898675
0.7240000000 -0.0697264506
0.7280000000 -0.0705615946
0.7320000000 -0.0712911113
0.7360000000 -0.0719108126
0.7400000000 -0.0724165101
0.7440000000 -0.0728040157
0.7480000000 -0.0730691412
0.7520000000 -0.0732079970
0.7560000000 -0.0732256657
0.7600000000 -0.0731282598
0.7640000000 -0.0729195741
0.7680000000 -0.0726034032
0.7720000000 -0.0721835418
0.7760000000 -0.0716637848
0.7800000000 -0.0710479266
0.7840000000 -0.0703397622
0.7880000000 -0.0695430861
0.7920000000 -0.0686616931
0.7960000000 -0.0676993779
0.8000000000 -0.0666599351
0.8040000000 -0.0655471596
0.8080000000 -0.0643648460
0.8120000000 -0.0631167889
0.8160000000 -0.0618067832
0.8200000000 -0.0604386235
0.8240000000 -0.0590161045
0.8280000000 -0.0575430209
0.8320000000 -0.0560231675
0.8360000000 -0.0544603389
0.8400000000 -0.0528583298
0.8440000000 -0.0512209350
0.8480000000 -0.0495519492
0.8520000000 -0.0478551670
0.8560000000 -0.0461343832
0.8600000000 -0.0443933924
0.8640000000 -0.0426359895
0.8680000000 -0.0408659690
0.8720000000 -0.0390871257
0.8760000000 -0.0373032543
0.8800000000 -0.0355181494
0.8840000000 -0.0337356059
0.8880000000 -0.0319594184
0.8920000000 -0.0301933817
0.8960000000 -0.0284412903
0.9000000000 -0.0267069391
0.9040000000 -0.0249941227
0.9080000000 -0.0233066358
0.9120000000 -0.0216482732
0.9160000000 -0.0200228295
0.9200000000 -0.0184340995
0.9240000000 -0.0168858778
0.9280000000 -0.0153819592
0.9320000000 -0.0139261384
0.9360000000 -0.0125222100
0.9400000000 -0.0111739689
0.9440000000 -0.0098852096
0.9480000000 -0.0086597269
0.9520000000 -0.0075013155
0.9560000000 -0.0064137701
0.9600000000 -0.0054008854
0.9640000000 -0.0044664562
0.9680000000 -0.0036142770
0.9720000000 -0.0028481427
0.9760000000 -0.0021718479
0.9800000000 -0.0015891874
0.9840000000 -0.0011039558
0.9880000000 -0.0007199478
0.9920000000 -0.0004409582
0.9960000000 -0.0002707816
1.0000000000 -0.0002132129

945
NEB/examples/ESM_example/reference/Al001+H_fcp1.out
View File

File diff suppressed because it is too large Load Diff

32
NEB/examples/ESM_example/reference/Al001+H_fcp1.path
View File

@ -1,42 +1,42 @@
RESTART INFORMATION
26
28
50
0
NUMBER OF IMAGES
5
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-25.3319515024
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
-25.3319525509
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000616568751 0 0 1
0.000000000000 0.000000000000 3.110553670000 0.000000000000 -0.000000000000 0.000621630713 0 0 1
Image: 2
-25.3346406481
-25.3346420834
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
1.403213393220 1.403213393220 2.473805757625 -0.000000000000 -0.000000000000 -0.000467346833
1.395792655485 1.395792655485 2.484046719327 -0.000000000000 -0.000000000000 -0.000289350881
Image: 3
-25.3313589249
-25.3313501830
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
2.705502783420 2.705502783420 1.487478664019 0.000000000000 0.000000000000 0.000075019521
2.705559538116 2.705559538116 1.519462000858 0.000000000000 0.000000000000 0.000539214826
Image: 4
-25.3346406240
-25.3346421060
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.008002825649 4.008002825649 2.473776856524 0.000000000000 0.000000000000 -0.000475291205
4.015387308081 4.015387308081 2.483994200662 0.000000000000 0.000000000000 -0.000295068301
Image: 5
-25.3319613130
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
-25.3319603863
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 -0.000000000000 0.000626803874
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 0.000000000000 0.000000000000 0.000611927110

6
NEB/examples/ESM_example/reference/Al001+H_fcp1.xyz
View File

@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 0.7425485465 0.7425485465 1.3090816254
H 0.7386216612 0.7386216612 1.3145009089
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 1.4316904108 1.4316904108 0.7871398073
H 1.4317204441 1.4317204441 0.8040646602
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 2.1209437473 2.1209437473 1.3090663316
H 2.1248514471 2.1248514471 1.3144731173
5
Al 0.0000000000 0.0000000000 0.0000000000

144
NEB/examples/ESM_example/reference/Al001+H_fcp1_1/Al001+H_fcp1.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 293.9961989 -294.7111044 -0.7149055
-5.67 -0.0000 357.5266778 -358.4030325 -0.8763547
-5.50 0.0002 402.9600657 -403.9475179 -0.9874522
-5.33 0.0001 420.1839977 -421.2158412 -1.0318435
-5.17 0.0003 420.2871643 -421.3185904 -1.0314261
-5.00 0.0004 420.1725447 -421.2036295 -1.0310848
-4.83 0.0005 420.2929252 -421.3254622 -1.0325370
-4.67 0.0009 420.1715875 -421.2022296 -1.0306421
-4.50 0.0011 420.2876987 -421.3214771 -1.0337784
-4.33 0.0018 420.1800588 -421.2111223 -1.0310635
-4.17 0.0024 420.2730090 -421.3083320 -1.0353229
-4.00 0.0037 420.1944701 -421.2275609 -1.0330908
-3.83 0.0051 420.2517360 -421.2896376 -1.0379017
-3.67 0.0076 420.2093380 -421.2473117 -1.0379738
-3.50 0.0109 420.2266640 -421.2699772 -1.0433132
-3.33 0.0161 420.2176241 -421.2657341 -1.0481100
-3.17 0.0234 420.1982900 -421.2537582 -1.0554682
-3.00 0.0340 420.2102025 -421.2789189 -1.0687163
-2.83 0.0499 420.1615113 -421.2441565 -1.0826451
-2.67 0.0735 420.1735055 -421.2845946 -1.1110892
-2.50 0.1091 420.1001088 -421.2424207 -1.1423119
-2.33 0.1611 420.0820840 -421.2825728 -1.2004888
-2.17 0.2391 419.9748520 -421.2477065 -1.2728545
-2.00 0.3552 419.8813338 -421.2746306 -1.3932969
-1.83 0.5270 419.6988939 -421.2574688 -1.5585750
-1.67 0.7729 419.4494035 -421.2638795 -1.8144760
-1.50 1.1166 419.0849410 -421.2683143 -2.1833733
-1.33 1.5845 418.5250271 -421.2539069 -2.7288797
-1.17 2.1922 417.7583053 -421.2773577 -3.5190525
-1.00 2.9161 416.6052079 -421.2504791 -4.6452712
-0.83 3.6725 415.0597790 -421.2741839 -6.2144049
-0.67 4.3457 412.8967152 -421.1783643 -8.2816490
-0.50 4.8448 410.1214248 -421.8403376 -11.7189128
-0.33 5.1467 406.5637661 -422.7499649 -16.1861988
-0.17 5.2715 402.2490711 -421.8404392 -19.5913681
0.00 5.2542 397.1144475 -417.9029168 -20.7884692
0.17 5.1300 391.1729416 -410.7973017 -19.6243602
0.33 4.9300 384.4657964 -400.6975158 -16.2317194
0.50 4.6521 376.9695888 -388.7139259 -11.7443370
0.67 4.2655 368.8080744 -377.0677104 -8.2596360
0.83 3.7698 359.9404538 -366.0725296 -6.1320759
1.00 3.2346 350.5520771 -355.0720080 -4.5199309
1.17 2.7652 340.6133213 -344.0107619 -3.3974406
1.33 2.4083 330.2951720 -333.0042097 -2.7090376
1.50 2.1452 319.5733696 -321.9255276 -2.3521580
1.67 1.8311 308.5403927 -310.5949106 -2.0545180
1.83 1.3779 297.2306402 -298.8534155 -1.6227753
2.00 0.9375 285.6879958 -286.8933186 -1.2053228
2.17 0.6112 274.0403997 -274.9538100 -0.9134103
2.33 0.3893 262.2413673 -262.9740602 -0.7326930
2.50 0.2497 250.4499760 -251.0509960 -0.6010200
2.67 0.1583 238.5451089 -239.0638009 -0.5186920
2.83 0.1000 226.6896569 -227.1417645 -0.4521076
3.00 0.0626 214.7524422 -215.1605676 -0.4081254
3.17 0.0401 202.8560985 -203.2252283 -0.3691297
3.33 0.0256 190.9255561 -191.2644222 -0.3388661
3.50 0.0162 178.9899386 -179.3023302 -0.3123916
3.67 0.0103 167.0868625 -167.3734208 -0.2865583
3.83 0.0064 155.1099625 -155.3759331 -0.2659706
4.00 0.0044 143.2425154 -143.4839445 -0.2414291
4.17 0.0026 131.2268676 -131.4502028 -0.2233352
4.33 0.0018 119.3919350 -119.5915397 -0.1996047
4.50 0.0009 107.3476721 -107.5296008 -0.1819288
4.67 0.0008 95.5326336 -95.6920253 -0.1593917
4.83 0.0004 83.4769321 -83.6177501 -0.1408180
5.00 0.0003 71.6626412 -71.7825802 -0.1199390
5.17 0.0001 59.6166514 -59.7164692 -0.0998177
5.33 0.0001 47.7818234 -47.8625220 -0.0806986
5.50 0.0001 54.5689391 -54.6735181 -0.1045790
5.67 -0.0001 92.5370714 -92.7444974 -0.2074260
5.83 0.0001 151.5995832 -151.9557379 -0.3561547
6.00 -0.0001 222.0481751 -222.5853016 -0.5371265
-5.83 0.0001316 420.2331283 -421.2621260 -1.0289977
-5.67 -0.0000437 420.2331175 -421.2647432 -1.0316257
-5.50 0.0001732 420.2331057 -421.2625876 -1.0294819
-5.33 0.0000993 420.2330733 -421.2640929 -1.0310196
-5.17 0.0002625 420.2330211 -421.2633715 -1.0303504
-5.00 0.0003612 420.2329303 -421.2632194 -1.0302891
-4.83 0.0005179 420.2327834 -421.2642292 -1.0314459
-4.67 0.0008698 420.2325537 -421.2624022 -1.0298484
-4.50 0.0010910 420.2321942 -421.2648922 -1.0326980
-4.33 0.0017753 420.2316592 -421.2619066 -1.0302474
-4.17 0.0023705 420.2308560 -421.2651311 -1.0342751
-4.00 0.0037036 420.2296772 -421.2619124 -1.0322352
-3.83 0.0051209 420.2279326 -421.2648320 -1.0368995
-3.67 0.0075645 420.2253878 -421.2624601 -1.0370724
-3.50 0.0109020 420.2216741 -421.2640334 -1.0423592
-3.33 0.0160710 420.2162652 -421.2634337 -1.0471685
-3.17 0.0234410 420.2083657 -421.2629213 -1.0545557
-3.00 0.0339906 420.1968342 -421.2645849 -1.0677507
-2.83 0.0498826 420.1800245 -421.2617857 -1.0817612
-2.67 0.0734885 420.1554740 -421.2655951 -1.1101211
-2.50 0.1090998 420.1195057 -421.2609484 -1.1414427
-2.33 0.1611440 420.0666126 -421.2661548 -1.1995423
-2.17 0.2391082 419.9886919 -421.2606842 -1.2719924
-2.00 0.3552681 419.8736437 -421.2660391 -1.3923954
-1.83 0.5270378 419.7034368 -421.2611603 -1.5577235
-1.67 0.7729629 419.4515151 -421.2651551 -1.8136400
-1.50 1.1166619 419.0798852 -421.2624334 -2.1825481
-1.33 1.5845676 418.5355275 -421.2636514 -2.7281239
-1.17 2.1922715 417.7465138 -421.2647955 -3.5182816
-1.00 2.9161816 416.6199913 -421.2646052 -4.6446139
-0.83 3.6726135 415.0461067 -421.2598466 -6.2137399
-0.67 4.3457899 412.9104473 -421.1915757 -8.2811284
-0.50 4.8448503 410.1110420 -421.8294625 -11.7184206
-0.33 5.1466353 406.5716749 -422.7575183 -16.1858434
-0.17 5.2713641 402.2458214 -421.8368878 -19.5910664
0.00 5.2539994 397.1139075 -417.9021459 -20.7882385
0.17 5.1298227 391.1781479 -410.8023295 -19.6241816
0.33 4.9298584 384.4571516 -400.6886770 -16.2315254
0.50 4.6520854 376.9815889 -388.7257846 -11.7441957
0.67 4.2655665 368.7944744 -377.0539045 -8.2594301
0.83 3.7698048 359.9550760 -366.0870154 -6.1319394
1.00 3.2346389 350.5384679 -355.0582010 -4.5197331
1.17 2.7652456 340.6252311 -344.0225533 -3.3973222
1.33 2.4083100 330.2867444 -332.9956351 -2.7088907
1.50 2.1452326 319.5778576 -321.9299259 -2.3520683
1.67 1.8310466 308.5408757 -310.5953159 -2.0544402
1.83 1.3778231 297.2252757 -298.8479793 -1.6227036
2.00 0.9375118 285.6982710 -286.9035741 -1.2053031
2.17 0.6111380 274.0260515 -274.9393942 -0.9133428
2.33 0.3892748 262.2588443 -262.9915558 -0.7327115
2.50 0.2496610 250.4309086 -251.0318650 -0.6009564
2.67 0.1582884 238.5641184 -239.0828450 -0.5187267
2.83 0.1000409 226.6726401 -227.1246974 -0.4520573
3.00 0.0626283 214.7655734 -215.1737256 -0.4081521
3.17 0.0401429 202.8487128 -203.2178193 -0.3691065
3.33 0.0256029 190.9256041 -191.2644678 -0.3388637
3.50 0.0161971 178.9985054 -179.3109143 -0.3124089
3.67 0.0102895 167.0688798 -167.3553930 -0.2865131
3.83 0.0064264 155.1376530 -155.4036886 -0.2660356
4.00 0.0043780 143.2054153 -143.4467531 -0.2413377
4.17 0.0025527 131.2725080 -131.4959530 -0.2234450
4.33 0.0018397 119.3391910 -119.5386661 -0.1994751
4.50 0.0009368 107.4055988 -107.5876683 -0.1820696
4.67 0.0008147 95.4718490 -95.6310912 -0.1592422
4.83 0.0003575 83.5379821 -83.6789495 -0.1409674
5.00 0.0003128 71.6040527 -71.7238472 -0.1197946
5.17 0.0001376 59.6700785 -59.7700277 -0.0999493
5.33 0.0000705 47.7360813 -47.8166665 -0.0805852
5.50 0.0001047 35.8020715 -35.8611741 -0.0591026
5.67 -0.0000532 23.8680496 -23.9092671 -0.0412175
5.83 0.0001097 11.9340295 -11.9526395 -0.0186099
6.00 -0.0000879 -0.0000000 -0.0014563 -0.0014563

144
NEB/examples/ESM_example/reference/Al001+H_fcp1_2/Al001+H_fcp1.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 295.3029705 -295.9820031 -0.6790326
-5.67 -0.0000 359.1438555 -359.9714788 -0.8276233
-5.50 0.0001 404.7968768 -405.7268660 -0.9299892
-5.33 0.0001 422.1035492 -423.0746644 -0.9711152
-5.17 0.0002 422.2071864 -423.1778977 -0.9707113
-5.00 0.0004 422.0920671 -423.0623991 -0.9703320
-4.83 0.0004 422.2130124 -423.1847965 -0.9717840
-4.67 0.0009 422.0911435 -423.0609993 -0.9698558
-4.50 0.0010 422.2078195 -423.1807855 -0.9729660
-4.33 0.0017 422.0997137 -423.0699408 -0.9702272
-4.17 0.0024 422.1931418 -423.1675725 -0.9744307
-4.00 0.0037 422.1142754 -423.0864612 -0.9721858
-3.83 0.0052 422.1718719 -423.1487881 -0.9769162
-3.67 0.0076 422.1293169 -423.1063045 -0.9769877
-3.50 0.0111 422.1467860 -423.1290387 -0.9822528
-3.33 0.0163 422.1377190 -423.1248070 -0.9870880
-3.17 0.0240 422.1183057 -423.1127529 -0.9944472
-3.00 0.0348 422.1301982 -423.1380420 -1.0078438
-2.83 0.0513 422.0811170 -423.1031196 -1.0220026
-2.67 0.0755 422.0928150 -423.1437301 -1.0509151
-2.50 0.1120 422.0184739 -423.1013900 -1.0829161
-2.33 0.1654 421.9993867 -423.1416857 -1.1422989
-2.17 0.2451 421.8901242 -423.1067116 -1.2165873
-2.00 0.3634 421.7938922 -423.1336986 -1.3398064
-1.83 0.5371 421.6073244 -423.1165231 -1.5091988
-1.67 0.7853 421.3522355 -423.1228987 -1.7706631
-1.50 1.1304 420.9802951 -423.1274123 -2.1471172
-1.33 1.5982 420.4107152 -423.1128917 -2.7021765
-1.17 2.2021 419.6324370 -423.1364774 -3.5040404
-1.00 2.9179 418.4661025 -423.1094573 -4.6433548
-0.83 3.6610 416.9074748 -423.1332939 -6.2258191
-0.67 4.3170 414.7327730 -423.0373683 -8.3045953
-0.50 4.7997 411.9504849 -423.6994069 -11.7489220
-0.33 5.0957 408.3924127 -424.6090224 -16.2166097
-0.17 5.2378 404.0849730 -423.6994450 -19.6144720
0.00 5.2689 398.9622857 -419.7620450 -20.7997593
0.17 5.2191 393.0301160 -412.6562314 -19.6261154
0.33 5.0977 386.3186693 -402.5567270 -16.2380577
0.50 4.8861 378.7924746 -390.5727549 -11.7802803
0.67 4.5579 370.5654338 -378.9270777 -8.3616439
0.83 4.1277 361.5871176 -367.9310696 -6.3439520
1.00 3.6436 352.0336206 -356.9388003 -4.9051797
1.17 3.1610 341.8675675 -345.8457910 -3.9782235
1.33 2.6102 331.2640155 -334.5191944 -3.2551789
1.50 1.9504 320.2286029 -322.7541028 -2.5254999
1.67 1.3462 308.9104968 -310.8100767 -1.8995798
1.83 0.8937 297.3859007 -298.8534102 -1.4675094
2.00 0.5793 285.7010135 -286.8891926 -1.1881791
2.17 0.3756 273.9663387 -274.9541461 -0.9878074
2.33 0.2418 262.1165456 -262.9738858 -0.8573402
2.50 0.1558 250.2977483 -251.0511465 -0.7533982
2.67 0.0996 238.3797501 -239.0636543 -0.6839042
2.83 0.0646 226.5206509 -227.1419041 -0.6212532
3.00 0.0419 214.5850196 -215.1604443 -0.5754247
3.17 0.0273 202.6937699 -203.2253251 -0.5315552
3.33 0.0178 190.7701707 -191.2643618 -0.4941911
3.50 0.0114 178.8427357 -179.3023462 -0.4596105
3.67 0.0077 166.9487128 -167.3734550 -0.4247422
3.83 0.0048 154.9809841 -155.3758459 -0.3948618
4.00 0.0034 143.1234315 -143.4840843 -0.3606528
4.17 0.0020 131.1171874 -131.4500140 -0.3328266
4.33 0.0015 119.2925494 -119.5917707 -0.2992212
4.50 0.0008 107.2577010 -107.5293373 -0.2716363
4.67 0.0006 95.4531332 -95.6923097 -0.2391765
4.83 0.0004 83.4068332 -83.6174584 -0.2106252
5.00 0.0002 71.6030536 -71.7828650 -0.1798114
5.17 0.0002 59.5665183 -59.7162055 -0.1496872
5.33 0.0000 47.7421257 -47.8627512 -0.1206255
5.50 0.0001 54.6206964 -54.7532161 -0.1325197
5.67 -0.0001 92.8146968 -93.0351012 -0.2204044
5.83 0.0001 152.1913457 -152.5438871 -0.3525413
6.00 -0.0001 222.9980687 -223.5148262 -0.5167575
-5.83 0.0000926 422.1197027 -423.0912826 -0.9715799
-5.67 -0.0000112 422.1196989 -423.0938789 -0.9741801
-5.50 0.0001050 422.1196924 -423.0917547 -0.9720623
-5.33 0.0001425 422.1196716 -423.0932213 -0.9735497
-5.17 0.0001835 422.1196290 -423.0925422 -0.9729131
-5.00 0.0003952 422.1195553 -423.0923481 -0.9727928
-4.83 0.0004439 422.1194246 -423.0933957 -0.9739711
-4.67 0.0008723 422.1192189 -423.0915385 -0.9723196
-4.50 0.0010406 422.1188855 -423.0940483 -0.9751628
-4.33 0.0017481 422.1183829 -423.0910552 -0.9726722
-4.17 0.0023596 422.1176163 -423.0942742 -0.9766579
-4.00 0.0036477 422.1164772 -423.0910735 -0.9745963
-3.83 0.0051741 422.1147778 -423.0939641 -0.9791864
-3.67 0.0075813 422.1122733 -423.0916297 -0.9793565
-3.50 0.0111208 422.1085927 -423.0931603 -0.9845676
-3.33 0.0162817 422.1031877 -423.0926046 -0.9894168
-3.17 0.0239767 422.0952539 -423.0920510 -0.9967971
-3.00 0.0347784 422.0836086 -423.0937490 -1.0101404
-2.83 0.0512454 422.0665588 -423.0909258 -1.0243670
-2.67 0.0754352 422.0415602 -423.0947460 -1.0531857
-2.50 0.1119552 422.0048410 -423.0901034 -1.0852624
-2.33 0.1653592 421.9507533 -423.0952902 -1.1445369
-2.17 0.2450136 421.8709884 -423.0898540 -1.2188656
-2.00 0.3632559 421.7531847 -423.0951619 -1.3419772
-1.83 0.5369728 421.5790017 -423.0903393 -1.5113376
-1.67 0.7851645 421.3215748 -423.0942731 -1.7726983
-1.50 1.1303211 420.9425818 -423.0916119 -2.1490301
-1.33 1.5982128 420.3887838 -423.0927758 -2.7039920
-1.17 2.2022546 419.5882878 -423.0939615 -3.5056737
-1.00 2.9182958 418.4488051 -423.0937478 -4.6449427
-0.83 3.6616783 416.8617047 -423.0889892 -6.2272845
-0.67 4.3179557 414.7145564 -423.0207463 -8.3061899
-0.50 4.8009222 411.9079207 -423.6585739 -11.7506532
-0.33 5.0968757 408.3679278 -424.5867221 -16.2187943
-0.17 5.2386238 404.0487782 -423.6659649 -19.6171867
0.00 5.2686674 398.9281917 -419.7313845 -20.8031928
0.17 5.2175650 393.0011679 -412.6313705 -19.6302025
0.33 5.0945586 386.2754172 -402.5179573 -16.2425401
0.50 4.8813626 378.7700289 -390.5547652 -11.7847363
0.67 4.5513379 370.5180702 -378.8833036 -8.3652334
0.83 4.1197857 361.5698960 -367.9157158 -6.3458198
1.00 3.6353781 351.9910418 -356.8945940 -4.9035523
1.17 3.1552025 341.8548741 -345.8316568 -3.9767827
1.33 2.6125564 331.2359414 -334.4975087 -3.2615673
1.50 1.9584911 320.2182461 -322.7566329 -2.5383868
1.67 1.3536545 308.8996877 -310.8109249 -1.9112372
1.83 0.8992111 297.3716699 -298.8478913 -1.4762213
2.00 0.5828027 285.7040866 -286.8995251 -1.1954385
2.17 0.3776832 273.9457427 -274.9396499 -0.9939072
2.33 0.2431865 262.1286373 -262.9914666 -0.8628293
2.50 0.1565951 250.2736457 -251.0319288 -0.7582831
2.67 0.1001155 238.3942814 -239.0827813 -0.6884999
2.83 0.0648269 226.4992990 -227.1247647 -0.6254657
3.00 0.0420863 214.5942264 -215.1736567 -0.5794303
3.17 0.0274004 202.6826009 -203.2178866 -0.5352857
3.33 0.0178837 190.7667104 -191.2644054 -0.4976950
3.50 0.0114393 178.8480421 -179.3109689 -0.4629268
3.67 0.0076900 166.9275833 -167.3553486 -0.4277653
3.83 0.0048160 155.0059389 -155.4037213 -0.3977825
4.00 0.0034011 143.0835336 -143.4467327 -0.3631992
4.17 0.0019778 131.1606115 -131.4959612 -0.3353497
4.33 0.0014816 119.2373706 -119.5386691 -0.3012986
4.50 0.0008176 107.3139081 -107.5876557 -0.2737476
4.67 0.0006325 95.3903117 -95.6311114 -0.2407997
4.83 0.0003594 83.4666210 -83.6789244 -0.2123034
5.00 0.0002002 71.5428733 -71.7238747 -0.1810014
5.17 0.0001882 59.6190926 -59.7700005 -0.1509080
5.33 -0.0000018 47.6952867 -47.8166911 -0.1214044
5.50 0.0001354 35.7714747 -35.8611542 -0.0896794
5.67 -0.0000879 23.8476493 -23.9092809 -0.0616316
5.83 0.0001092 11.9238290 -11.9526327 -0.0288036
6.00 -0.0000837 0.0000000 -0.0014558 -0.0014558

144
NEB/examples/ESM_example/reference/Al001+H_fcp1_3/Al001+H_fcp1.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 -0.0000 297.3905297 -297.9506704 -0.5601407
-5.67 0.0000 361.7228572 -362.4010024 -0.6781453
-5.50 0.0001 407.7239388 -408.4830740 -0.7591352
-5.33 0.0001 425.1617942 -425.9540338 -0.7922395
-5.17 0.0003 425.2661664 -426.0579192 -0.7917528
-5.00 0.0003 425.1502168 -425.9417199 -0.7915031
-4.83 0.0006 425.2720389 -426.0648378 -0.7927989
-4.67 0.0007 425.1492750 -425.9403274 -0.7910524
-4.50 0.0013 425.2668059 -426.0607951 -0.7939891
-4.33 0.0017 425.1578857 -425.9493216 -0.7914359
-4.17 0.0026 425.2519935 -426.0475128 -0.7955194
-4.00 0.0038 425.1724907 -425.9659231 -0.7934324
-3.83 0.0056 425.2304576 -426.0286404 -0.7981828
-3.67 0.0081 425.1874498 -425.9858566 -0.7984068
-3.50 0.0119 425.2048678 -426.0088026 -0.8039348
-3.33 0.0177 425.1954026 -426.0044421 -0.8090395
-3.17 0.0257 425.1753603 -425.9924419 -0.8170816
-3.00 0.0376 425.1865739 -426.0177420 -0.8311681
-2.83 0.0549 425.1360045 -425.9827547 -0.8467502
-2.67 0.0811 425.1461308 -426.0234727 -0.8773418
-2.50 0.1193 425.0688289 -425.9809934 -0.9121646
-2.33 0.1755 425.0461821 -426.0214500 -0.9752679
-2.17 0.2580 424.9313364 -425.9863020 -1.0549657
-2.00 0.3801 424.8279188 -426.0134683 -1.1855494
-1.83 0.5575 424.6313352 -425.9961150 -1.3647797
-1.67 0.8081 424.3632561 -426.0026610 -1.6394048
-1.50 1.1542 423.9748521 -426.0070173 -2.0321652
-1.33 1.6195 423.3850693 -425.9926343 -2.6075650
-1.17 2.2180 422.5836126 -426.0161098 -3.4324972
-1.00 2.9215 421.3914232 -425.9891627 -4.5977395
-0.83 3.6483 419.8068277 -426.0129762 -6.2061486
-0.67 4.2861 417.6077357 -425.9170072 -8.3092715
-0.50 4.7641 414.8059905 -426.5791777 -11.7731872
-0.33 5.0842 411.2332262 -427.4885434 -16.2553172
-0.17 5.2958 406.9124925 -426.5793757 -19.6668832
0.00 5.4422 401.7669002 -422.6413410 -20.8744409
0.17 5.5419 395.7848251 -415.5364987 -19.7516736
0.33 5.5841 388.9739201 -405.4356403 -16.4617201
0.50 5.5100 381.2738442 -393.4623557 -12.1885114
0.67 5.2303 372.7786492 -381.7625309 -8.9838817
0.83 4.6039 363.4319895 -370.4022916 -6.9703020
1.00 3.6713 353.4409842 -358.6424892 -5.2015049
1.17 2.7168 342.8330788 -346.6585917 -3.8255129
1.33 1.9213 331.8530978 -334.7215068 -2.8684090
1.50 1.3223 320.5424407 -322.7533717 -2.2109310
1.67 0.8975 309.0440445 -310.8058943 -1.7618498
1.83 0.5995 297.4083238 -298.8540348 -1.4457110
2.00 0.3968 285.6578103 -286.8887188 -1.2309086
2.17 0.2615 273.8863376 -274.9545920 -1.0682545
2.33 0.1739 262.0171021 -262.9734614 -0.9563594
2.50 0.1155 250.1900108 -251.0515355 -0.8615247
2.67 0.0769 238.2694736 -239.0633179 -0.7938443
2.83 0.0511 226.4119774 -227.1421721 -0.7301946
3.00 0.0342 214.4795700 -215.1602576 -0.6806875
3.17 0.0232 202.5931383 -203.2254214 -0.6322832
3.33 0.0155 190.6747787 -191.2643606 -0.5895819
3.50 0.0105 178.7529707 -179.3022518 -0.5492811
3.67 0.0068 166.8649572 -167.3736410 -0.5086838
3.83 0.0048 154.9028724 -155.3755767 -0.4727043
4.00 0.0031 143.0517467 -143.4844247 -0.4326780
4.17 0.0022 131.0509324 -131.4496178 -0.3986855
4.33 0.0013 119.2329903 -119.5922051 -0.3592148
4.50 0.0009 107.2033600 -107.5288839 -0.3255239
4.67 0.0006 95.4056460 -95.6927622 -0.2871162
4.83 0.0004 83.3644600 -83.6170262 -0.2525662
5.00 0.0003 71.5675500 -71.7832588 -0.2157088
5.17 0.0001 59.5361771 -59.7158662 -0.1796892
5.33 0.0002 47.7185171 -47.8630229 -0.1445058
5.50 -0.0000 54.7335046 -54.8767580 -0.1432534
5.67 0.0001 93.2793216 -93.4851622 -0.2058405
5.83 -0.0001 153.1496453 -153.4550101 -0.3053648
6.00 0.0001 224.5213801 -224.9546079 -0.4332278
-5.83 0.0000022 425.1233536 -425.9075176 -0.7841641
-5.67 0.0000204 425.1233463 -425.9100633 -0.7867170
-5.50 0.0001155 425.1233345 -425.9079521 -0.7846176
-5.33 0.0000720 425.1233079 -425.9094439 -0.7861360
-5.17 0.0002868 425.1232652 -425.9087043 -0.7854391
-5.00 0.0002495 425.1231841 -425.9085998 -0.7854157
-4.83 0.0006170 425.1230570 -425.9095376 -0.7864807
-4.67 0.0007217 425.1228412 -425.9077997 -0.7849585
-4.50 0.0012398 425.1225073 -425.9101924 -0.7876851
-4.33 0.0016759 425.1219864 -425.9073026 -0.7853163
-4.17 0.0025966 425.1212010 -425.9104424 -0.7892414
-4.00 0.0038135 425.1200146 -425.9072885 -0.7872739
-3.83 0.0055281 425.1182376 -425.9101702 -0.7919326
-3.67 0.0081548 425.1156010 -425.9078049 -0.7922039
-3.50 0.0118530 425.1117026 -425.9094046 -0.7977020
-3.33 0.0176894 425.1059580 -425.9087469 -0.8027889
-3.17 0.0256341 425.0974786 -425.9083194 -0.8108408
-3.00 0.0375660 425.0850173 -425.9098789 -0.8248615
-2.83 0.0547605 425.0667351 -425.9071932 -0.8404581
-2.67 0.0809131 425.0399438 -425.9108910 -0.8709472
-2.50 0.1191058 425.0006013 -425.9063418 -0.9057405
-2.33 0.1751986 424.9427774 -425.9114764 -0.9686990
-2.17 0.2577271 424.8577686 -425.9060419 -1.0482733
-2.00 0.3796262 424.7327613 -425.9114039 -1.1786426
-1.83 0.5571249 424.5488627 -425.9064708 -1.3576081
-1.67 0.8077137 424.2786528 -425.9105667 -1.6319139
-1.50 1.1540391 423.8834318 -425.9077022 -2.0242705
-1.33 1.6195745 423.3098223 -425.9090944 -2.5992721
-1.17 2.2185008 422.4862675 -425.9100483 -3.4237808
-1.00 2.9227042 421.3213321 -425.9100440 -4.5887119
-0.83 3.6499370 419.7081522 -425.9051284 -6.1969762
-0.67 4.2879652 417.5367643 -425.8369569 -8.3001927
-0.50 4.7649307 414.7103261 -426.4748344 -11.7645082
-0.33 5.0830784 411.1556893 -427.4027724 -16.2470830
-0.17 5.2910858 406.8234374 -426.4824314 -19.6589940
0.00 5.4326994 401.6811160 -422.5471663 -20.8660503
0.17 5.5253607 395.7068144 -415.4482147 -19.7414003
0.33 5.5611173 388.8863947 -405.3331801 -16.4467854
0.50 5.4836236 381.2151450 -393.3798359 -12.1646909
0.67 5.2111908 372.7059166 -381.6703921 -8.9644755
0.83 4.6097689 363.4023347 -370.3804563 -6.9781216
1.00 3.6943317 353.3965172 -358.6244241 -5.2279069
1.17 2.7389176 342.8249296 -346.6717665 -3.8468369
1.33 1.9384403 331.8314983 -334.7126142 -2.8811159
1.50 1.3335090 320.5384630 -322.7579495 -2.2194864
1.67 0.9046662 309.0387835 -310.8062200 -1.7674365
1.83 0.6040495 297.3988414 -298.8485920 -1.4497506
2.00 0.3994744 285.6650936 -286.8990568 -1.2339632
2.17 0.2629898 273.8692642 -274.9400298 -1.0707656
2.33 0.1745850 262.0325124 -262.9911519 -0.9586395
2.50 0.1159803 250.1686323 -251.0321803 -0.8635481
2.67 0.0769916 238.2867275 -239.0825935 -0.7958660
2.83 0.0511537 226.3928571 -227.1248899 -0.7320328
3.00 0.0341671 214.4910353 -215.1735901 -0.6825548
3.17 0.0232354 202.5838984 -203.2179011 -0.6340027
3.33 0.0154052 190.6731647 -191.2644343 -0.5912695
3.50 0.0104598 178.7600300 -179.3109069 -0.5508769
3.67 0.0067667 166.8452800 -167.3554326 -0.5101525
3.83 0.0047727 154.9294676 -155.4036266 -0.4741590
4.00 0.0030617 143.0129236 -143.4468278 -0.4339042
4.17 0.0021452 131.0958977 -131.4958750 -0.3999773
4.33 0.0013408 119.1785435 -119.5387391 -0.3601956
4.50 0.0009110 107.2609780 -107.5876072 -0.3266292
4.67 0.0006459 95.3432708 -95.6311357 -0.2878648
4.83 0.0003358 83.4254662 -83.6789248 -0.2534587
5.00 0.0003172 71.5076047 -71.7238514 -0.2162467
5.17 0.0000546 59.5896999 -59.7700431 -0.1803432
5.33 0.0001792 47.6717792 -47.8166346 -0.1448554
5.50 -0.0000438 35.7538383 -35.8612185 -0.1073802
5.67 0.0000948 23.8358968 -23.9092153 -0.0733185
5.83 -0.0000534 11.9179468 -11.9526932 -0.0347464
6.00 0.0000429 0.0000000 -0.0014061 -0.0014061

144
NEB/examples/ESM_example/reference/Al001+H_fcp1_4/Al001+H_fcp1.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 295.3031118 -295.9820608 -0.6789490
-5.67 -0.0000 359.1440308 -359.9715500 -0.8275191
-5.50 0.0001 404.7970762 -405.7269467 -0.9298705
-5.33 0.0001 422.1037577 -423.0747488 -0.9709911
-5.17 0.0002 422.2073950 -423.1779821 -0.9705871
-5.00 0.0004 422.0922756 -423.0624835 -0.9702079
-4.83 0.0004 422.2132210 -423.1848808 -0.9716598
-4.67 0.0009 422.0913521 -423.0610837 -0.9697316
-4.50 0.0010 422.2080281 -423.1808699 -0.9728418
-4.33 0.0017 422.0999222 -423.0700252 -0.9701029
-4.17 0.0024 422.1933505 -423.1676569 -0.9743064
-4.00 0.0037 422.1144841 -423.0865456 -0.9720615
-3.83 0.0052 422.1720807 -423.1488725 -0.9767918
-3.67 0.0076 422.1295258 -423.1063889 -0.9768631
-3.50 0.0111 422.1469950 -423.1291231 -0.9821281
-3.33 0.0163 422.1379282 -423.1248913 -0.9869631
-3.17 0.0240 422.1185151 -423.1128372 -0.9943221
-3.00 0.0348 422.1304079 -423.1381264 -1.0077185
-2.83 0.0513 422.0813269 -423.1032039 -1.0218770
-2.67 0.0755 422.0930252 -423.1438145 -1.0507893
-2.50 0.1120 422.0186843 -423.1014744 -1.0827901
-2.33 0.1654 421.9995973 -423.1417701 -1.1421728
-2.17 0.2451 421.8903347 -423.1067959 -1.2164613
-2.00 0.3634 421.7941023 -423.1337830 -1.3396807
-1.83 0.5371 421.6075336 -423.1166075 -1.5090739
-1.67 0.7853 421.3524432 -423.1229831 -1.7705398
-1.50 1.1305 420.9805005 -423.1274967 -2.1469962
-1.33 1.5982 420.4109173 -423.1129760 -2.7020587
-1.17 2.2021 419.6326346 -423.1365618 -3.5039272
-1.00 2.9179 418.4662941 -423.1095416 -4.6432475
-0.83 3.6610 416.9076588 -423.1333783 -6.2257195
-0.67 4.3170 414.7329474 -423.0374526 -8.3045052
-0.50 4.7997 411.9506478 -423.6994913 -11.7488435
-0.33 5.0957 408.3925621 -424.6091068 -16.2165447
-0.17 5.2378 404.0851074 -423.6995294 -19.6144220
0.00 5.2689 398.9624041 -419.7621293 -20.7997252
0.17 5.2191 393.0302185 -412.6563158 -19.6260973
0.33 5.0977 386.3187565 -402.5568114 -16.2380549
0.50 4.8861 378.7925475 -390.5728393 -11.7802918
0.67 4.5579 370.5654936 -378.9271621 -8.3616685
0.83 4.1277 361.5871645 -367.9311540 -6.3439895
1.00 3.6437 352.0336533 -356.9388859 -4.9052325
1.17 3.1610 341.8675838 -345.8458639 -3.9782801
1.33 2.6102 331.2640134 -334.5192307 -3.2552172
1.50 1.9503 320.2285836 -322.7541078 -2.5255242
1.67 1.3462 308.9104645 -310.8100754 -1.8996109
1.83 0.8937 297.3858597 -298.8534103 -1.4675506
2.00 0.5793 285.7009677 -286.8891925 -1.1882248
2.17 0.3756 273.9662910 -274.9541462 -0.9878552
2.33 0.2418 262.1164978 -262.9738858 -0.8573880
2.50 0.1558 250.2977015 -251.0511465 -0.7534450
2.67 0.0996 238.3797049 -239.0636543 -0.6839493
2.83 0.0646 226.5206077 -227.1419041 -0.6212964
3.00 0.0419 214.5849784 -215.1604443 -0.5754658
3.17 0.0273 202.6937310 -203.2253250 -0.5315941
3.33 0.0178 190.7701339 -191.2643618 -0.4942279
3.50 0.0114 178.8427013 -179.3023462 -0.4596449
3.67 0.0077 166.9486806 -167.3734550 -0.4247744
3.83 0.0048 154.9809542 -155.3758459 -0.3948917
4.00 0.0034 143.1234040 -143.4840844 -0.3606804
4.17 0.0020 131.1171621 -131.4500140 -0.3328519
4.33 0.0015 119.2925265 -119.5917707 -0.2992442
4.50 0.0008 107.2576803 -107.5293373 -0.2716570
4.67 0.0006 95.4531149 -95.6923097 -0.2391948
4.83 0.0004 83.4068171 -83.6174584 -0.2106413
5.00 0.0002 71.6030399 -71.7828650 -0.1798251
5.17 0.0002 59.5665068 -59.7162055 -0.1496987
5.33 0.0000 47.7421166 -47.8627512 -0.1206346
5.50 0.0001 54.6206983 -54.7532197 -0.1325214
5.67 -0.0001 92.8147243 -93.0351144 -0.2203901
5.83 0.0001 152.1914081 -152.5439138 -0.3525056
6.00 -0.0001 222.9981707 -223.5148684 -0.5166977
-5.83 0.0000927 422.1198335 -423.0914359 -0.9716024
-5.67 -0.0000112 422.1198297 -423.0940323 -0.9742026
-5.50 0.0001050 422.1198233 -423.0919080 -0.9720847
-5.33 0.0001425 422.1198025 -423.0933746 -0.9735722
-5.17 0.0001835 422.1197599 -423.0926955 -0.9729356
-5.00 0.0003952 422.1196861 -423.0925014 -0.9728153
-4.83 0.0004439 422.1195555 -423.0935490 -0.9739936
-4.67 0.0008723 422.1193497 -423.0916919 -0.9723421
-4.50 0.0010406 422.1190163 -423.0942016 -0.9751853
-4.33 0.0017481 422.1185137 -423.0912085 -0.9726948
-4.17 0.0023596 422.1177471 -423.0944276 -0.9766805
-4.00 0.0036478 422.1166079 -423.0912268 -0.9746189
-3.83 0.0051741 422.1149085 -423.0941175 -0.9792090
-3.67 0.0075814 422.1124040 -423.0917830 -0.9793791
-3.50 0.0111208 422.1087233 -423.0933137 -0.9845903
-3.33 0.0162817 422.1033184 -423.0927579 -0.9894395
-3.17 0.0239767 422.0953845 -423.0922044 -0.9968199
-3.00 0.0347783 422.0837392 -423.0939023 -1.0101632
-2.83 0.0512453 422.0666893 -423.0910791 -1.0243898
-2.67 0.0754351 422.0416908 -423.0948993 -1.0532086
-2.50 0.1119551 422.0049715 -423.0902567 -1.0852852
-2.33 0.1653590 421.9508839 -423.0954436 -1.1445597
-2.17 0.2450134 421.8711190 -423.0900073 -1.2188883
-2.00 0.3632557 421.7533155 -423.0953152 -1.3419998
-1.83 0.5369730 421.5791326 -423.0904926 -1.5113601
-1.67 0.7851650 421.3217058 -423.0944264 -1.7727207
-1.50 1.1303223 420.9427128 -423.0917652 -2.1490524
-1.33 1.5982145 420.3889146 -423.0929291 -2.7040144
-1.17 2.2022574 419.5884183 -423.0941149 -3.5056966
-1.00 2.9183000 418.4489347 -423.0939011 -4.6449664
-0.83 3.6616842 416.8618328 -423.0891425 -6.2273097
-0.67 4.3179631 414.7146821 -423.0208996 -8.3062174
-0.50 4.8009300 411.9080430 -423.6587273 -11.7506843
-0.33 5.0968834 408.3680453 -424.5868754 -16.2188300
-0.17 5.2386303 404.0488899 -423.6661183 -19.6172284
0.00 5.2686730 398.9282964 -419.7315378 -20.8032413
0.17 5.2175700 393.0012649 -412.6315238 -19.6302589
0.33 5.0945654 386.2755057 -402.5181107 -16.2426050
0.50 4.8813740 378.7701077 -390.5549185 -11.7848108
0.67 4.5513588 370.5181375 -378.8834570 -8.3653195
0.83 4.1198164 361.5699487 -367.9158691 -6.3459204
1.00 3.6354138 351.9910751 -356.8947496 -4.9036745
1.17 3.1552285 341.8548828 -345.8317908 -3.9769080
1.33 2.6125413 331.2359220 -334.4975769 -3.2616549
1.50 1.9584434 320.2182007 -322.7566431 -2.5384425
1.67 1.3536083 308.8996232 -310.8109225 -1.9112994
1.83 0.8991753 297.3715932 -298.8478916 -1.4762983
2.00 0.5827782 285.7040033 -286.8995249 -1.1955216
2.17 0.3776670 273.9456565 -274.9396500 -0.9939935
2.33 0.2431755 262.1285507 -262.9914665 -0.8629158
2.50 0.1565880 250.2735605 -251.0319288 -0.7583684
2.67 0.1001110 238.3941986 -239.0827813 -0.6885827
2.83 0.0648242 226.4992193 -227.1247646 -0.6255453
3.00 0.0420845 214.5941503 -215.1736567 -0.5795064
3.17 0.0273994 202.6825286 -203.2178865 -0.5353579
3.33 0.0178829 190.7666421 -191.2644054 -0.4977633
3.50 0.0114390 178.8479779 -179.3109688 -0.4629909
3.67 0.0076897 166.9275233 -167.3553486 -0.4278253
3.83 0.0048158 155.0058831 -155.4037213 -0.3978382
4.00 0.0034010 143.0834821 -143.4467327 -0.3632507
4.17 0.0019777 131.1605643 -131.4959612 -0.3353969
4.33 0.0014816 119.2373276 -119.5386691 -0.3013415
4.50 0.0008175 107.3138694 -107.5876557 -0.2737863
4.67 0.0006325 95.3902773 -95.6311114 -0.2408341
4.83 0.0003593 83.4665909 -83.6789244 -0.2123335
5.00 0.0002002 71.5428475 -71.7238747 -0.1810271
5.17 0.0001882 59.6190710 -59.7700005 -0.1509295
5.33 -0.0000018 47.6952695 -47.8166911 -0.1214216
5.50 0.0001354 35.7714618 -35.8611542 -0.0896924
5.67 -0.0000879 23.8476407 -23.9092809 -0.0616402
5.83 0.0001092 11.9238247 -11.9526327 -0.0288079
6.00 -0.0000837 0.0000000 -0.0014558 -0.0014558

144
NEB/examples/ESM_example/reference/Al001+H_fcp1_5/Al001+H_fcp1.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 293.9926248 -294.7111044 -0.7184796
-5.67 -0.0000 357.5224468 -358.4030325 -0.8805857
-5.50 0.0002 402.9553551 -403.9475179 -0.9921628
-5.33 0.0001 420.1791030 -421.2158412 -1.0367381
-5.17 0.0003 420.2822684 -421.3185904 -1.0363220
-5.00 0.0004 420.1676501 -421.2036295 -1.0359794
-4.83 0.0005 420.2880291 -421.3254622 -1.0374332
-4.67 0.0009 420.1666926 -421.2022296 -1.0355370
-4.50 0.0011 420.2828023 -421.3214771 -1.0386748
-4.33 0.0018 420.1751634 -421.2111223 -1.0359589
-4.17 0.0024 420.2681122 -421.3083320 -1.0402198
-4.00 0.0037 420.1895736 -421.2275609 -1.0379873
-3.83 0.0051 420.2468381 -421.2896376 -1.0427995
-3.67 0.0076 420.2044394 -421.2473117 -1.0428723
-3.50 0.0109 420.2217635 -421.2699772 -1.0482137
-3.33 0.0161 420.2127211 -421.2657341 -1.0530129
-3.17 0.0234 420.1933837 -421.2537582 -1.0603745
-3.00 0.0340 420.2052910 -421.2789189 -1.0736278
-2.83 0.0499 420.1565939 -421.2441565 -1.0875626
-2.67 0.0735 420.1685794 -421.2845946 -1.1160152
-2.50 0.1091 420.0951725 -421.2424207 -1.1472482
-2.33 0.1612 420.0771332 -421.2825728 -1.2054397
-2.17 0.2391 419.9698826 -421.2477065 -1.2778239
-2.00 0.3553 419.8763387 -421.2746306 -1.3982920
-1.83 0.5271 419.6938649 -421.2574688 -1.5636039
-1.67 0.7730 419.4443297 -421.2638795 -1.8195498
-1.50 1.1167 419.0798090 -421.2683143 -2.1885053
-1.33 1.5847 418.5198208 -421.2539069 -2.7340861
-1.17 2.1924 417.7530029 -421.2773577 -3.5243548
-1.00 2.9163 416.5997821 -421.2504791 -4.6506970
-0.83 3.6728 415.0541921 -421.2741839 -6.2199918
-0.67 4.3460 412.8909229 -421.1783643 -8.2874414
-0.50 4.8451 410.1153776 -421.8403376 -11.7249600
-0.33 5.1469 406.5574182 -422.7499649 -16.1925467
-0.17 5.2717 402.2423848 -421.8404392 -19.5980545
0.00 5.2542 397.1073973 -417.9029168 -20.7955195
0.17 5.1300 391.1655157 -410.7973017 -19.6317860
0.33 4.9298 384.4579968 -400.6975158 -16.2395190
0.50 4.6519 376.9614323 -388.7139259 -11.7524936
0.67 4.2653 368.7995901 -377.0677104 -8.2681204
0.83 3.7694 359.9316842 -366.0725296 -6.1408455
1.00 3.2342 350.5430736 -355.0720080 -4.5289344
1.17 2.7648 340.6041439 -344.0107619 -3.4066180
1.33 2.4078 330.2858847 -333.0042097 -2.7183250
1.50 2.1448 319.5640410 -321.9255276 -2.3614866
1.67 1.8306 308.5310948 -310.5949106 -2.0638159
1.83 1.3774 297.2214454 -298.8534155 -1.6319702
2.00 0.9372 285.6789704 -286.8933186 -1.2143482
2.17 0.6109 274.0315988 -274.9538100 -0.9222112
2.33 0.3891 262.2328359 -262.9740602 -0.7412243
2.50 0.2495 250.4417478 -251.0509960 -0.6092482
2.67 0.1582 238.5372113 -239.0638009 -0.5265896
2.83 0.1000 226.6821089 -227.1417645 -0.4596555
3.00 0.0626 214.7452596 -215.1605676 -0.4153080
3.17 0.0401 202.8492915 -203.2252283 -0.3759367
3.33 0.0256 190.9191330 -191.2644222 -0.3452892
3.50 0.0162 178.9839052 -179.3023302 -0.3184250
3.67 0.0103 167.0812225 -167.3734208 -0.2921983
3.83 0.0064 155.1047200 -155.3759331 -0.2712131
4.00 0.0044 143.2376711 -143.4839445 -0.2462734
4.17 0.0025 131.2224251 -131.4502028 -0.2277777
4.33 0.0018 119.3878932 -119.5915397 -0.2036465
4.50 0.0009 107.3440344 -107.5296008 -0.1855665
4.67 0.0008 95.5293979 -95.6920253 -0.1626275
4.83 0.0004 83.4741016 -83.6177501 -0.1436485
5.00 0.0003 71.6602135 -71.7825802 -0.1223668
5.17 0.0001 59.6146293 -59.7164692 -0.1018398
5.33 0.0001 47.7802046 -47.8625220 -0.0823173
5.50 0.0001 54.5674901 -54.6735181 -0.1060281
5.67 -0.0001 92.5353959 -92.7444974 -0.2091015
5.83 0.0001 151.5974023 -151.9557379 -0.3583357
6.00 -0.0001 222.0453230 -222.5853016 -0.5399786
-5.83 0.0001312 420.2144219 -421.2621260 -1.0477041
-5.67 -0.0000441 420.2144113 -421.2647432 -1.0503320
-5.50 0.0001732 420.2143996 -421.2625876 -1.0481880
-5.33 0.0000996 420.2143674 -421.2640929 -1.0497256
-5.17 0.0002633 420.2143152 -421.2633715 -1.0490562
-5.00 0.0003627 420.2142244 -421.2632194 -1.0489950
-4.83 0.0005204 420.2140773 -421.2642292 -1.0501520
-4.67 0.0008736 420.2138470 -421.2624022 -1.0485552
-4.50 0.0010962 420.2134862 -421.2648922 -1.0514060
-4.33 0.0017823 420.2129493 -421.2619066 -1.0489573
-4.17 0.0023798 420.2121430 -421.2651311 -1.0529881
-4.00 0.0037163 420.2109596 -421.2619124 -1.0509528
-3.83 0.0051373 420.2092085 -421.2648320 -1.0556235
-3.67 0.0075853 420.2066547 -421.2624601 -1.0558054
-3.50 0.0109270 420.2029289 -421.2640334 -1.0611045
-3.33 0.0160998 420.1975039 -421.2634337 -1.0659298
-3.17 0.0234715 420.1895840 -421.2629213 -1.0733373
-3.00 0.0340197 420.1780276 -421.2645849 -1.0865574
-2.83 0.0499064 420.1611884 -421.2617857 -1.1005974
-2.67 0.0735013 420.1366049 -421.2655951 -1.1289902
-2.50 0.1090945 420.1006017 -421.2609484 -1.1603467
-2.33 0.1611099 420.0476746 -421.2661548 -1.2184802
-2.17 0.2390299 419.9697254 -421.2606842 -1.2909588
-2.00 0.3551236 419.8546610 -421.2660391 -1.4113781
-1.83 0.5268009 419.6844603 -421.2611603 -1.5766999
-1.67 0.7726055 419.4325816 -421.2651551 -1.8325735
-1.50 1.1161607 419.0610498 -421.2624334 -2.2013836
-1.33 1.5839154 418.5168669 -421.2636514 -2.7467845
-1.17 2.1914977 417.7281278 -421.2647955 -3.5366677
-1.00 2.9153691 416.6019973 -421.2646052 -4.6626079
-0.83 3.6718912 415.0286276 -421.2598466 -6.2312190
-0.67 4.3452964 412.8935920 -421.1915757 -8.2979838
-0.50 4.8446854 410.0948847 -421.8294625 -11.7345778
-0.33 5.1468241 406.5562407 -422.7575183 -16.2012776
-0.17 5.2718385 402.2310822 -421.8368878 -19.6058056
0.00 5.2546144 397.0997925 -417.9021459 -20.8023535
0.17 5.1304138 391.1645650 -410.8023295 -19.6377645
0.33 4.9303085 384.4440117 -400.6886770 -16.2446653
0.50 4.6523473 376.9688236 -388.7257846 -11.7569610
0.67 4.2656462 368.7820435 -377.0539045 -8.2718610
0.83 3.7697439 359.9429667 -366.0870154 -6.1440487
1.00 3.2345054 350.5266887 -355.0582010 -4.5315124
1.17 2.7651173 340.6138014 -344.0225533 -3.4087519
1.33 2.4082441 330.2756831 -332.9956351 -2.7199520
1.50 2.1452491 319.5671746 -321.9299259 -2.3627513
1.67 1.8311041 308.5305690 -310.5953159 -2.0647469
1.83 1.3778520 297.2153374 -298.8479793 -1.6326419
2.00 0.9374959 285.6886969 -286.9035741 -1.2148771
2.17 0.6110966 274.0168438 -274.9393942 -0.9225504
2.33 0.3892250 262.2500092 -262.9915558 -0.7415467
2.50 0.2496145 250.4224534 -251.0318650 -0.6094116
2.67 0.1582491 238.5560502 -239.0828450 -0.5267948
2.83 0.1000103 226.6649651 -227.1246974 -0.4597324
3.00 0.0626062 214.7582961 -215.1737256 -0.4154294
3.17 0.0401287 202.8418366 -203.2178193 -0.3759827
3.33 0.0255951 190.9191313 -191.2644678 -0.3453365
3.50 0.0161940 178.9924372 -179.3109143 -0.3184771
3.67 0.0102894 167.0632167 -167.3553930 -0.2921763
3.83 0.0064275 155.1323950 -155.4036886 -0.2712936
4.00 0.0043794 143.2005623 -143.4467531 -0.2461908
4.17 0.0025539 131.2680597 -131.4959530 -0.2278933
4.33 0.0018406 119.3351472 -119.5386661 -0.2035189
4.50 0.0009373 107.4019594 -107.5876683 -0.1857089
4.67 0.0008150 95.4686139 -95.6310912 -0.1624773
4.83 0.0003575 83.5351514 -83.6789495 -0.1437982
5.00 0.0003127 71.6016261 -71.7238472 -0.1222211
5.17 0.0001374 59.6680563 -59.7700277 -0.1019715
5.33 0.0000702 47.7344634 -47.8166665 -0.0822031
5.50 0.0001043 35.8008580 -35.8611741 -0.0603161
5.67 -0.0000537 23.8672405 -23.9092671 -0.0420265
5.83 0.0001093 11.9336250 -11.9526395 -0.0190145
6.00 -0.0000883 -0.0000000 -0.0014563 -0.0014563

30
NEB/examples/ESM_example/reference/Al001+H_fcp2.axsf
View File

@ -6,36 +6,36 @@
0.0000000000 0.0000000000 12.0000047284
PRIMCOORD 1
5 1
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341083 0.0000000000 0.0000000000 -0.0002296218
Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0002361883
PRIMCOORD 2
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 0.7422171363 0.7422171363 1.3125712609 0.0000000000 0.0000000000 0.0010490231
H 0.7451333082 0.7451333082 1.3150827392 0.0000000000 0.0000000000 -0.0000876181
PRIMCOORD 3
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 1.4317325874 1.4317325874 0.8061491883 0.0000000000 0.0000000000 -0.0011288315
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 1.4317579518 1.4317579518 0.7879050536 0.0000000000 0.0000000000 -0.0002313532
PRIMCOORD 4
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.1212232682 2.1212232682 1.3126392082 -0.0000000000 -0.0000000000 0.0010240031
H 2.1184647597 2.1184647597 1.3152116370 -0.0000000000 -0.0000000000 0.0000037250
PRIMCOORD 5
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 0.0000000000 -0.0002330625
Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 -0.0000000000 -0.0002237136

6
NEB/examples/ESM_example/reference/Al001+H_fcp2.crd
View File

@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr)
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 1.4025871187 1.4025871187 2.4804002130
H 1.4080978849 1.4080978849 2.4851462192
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 2.7055824857 2.7055824857 1.5234011881
H 2.7056304175 2.7056304175 1.4889247699
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 4.0085310437 4.0085310437 2.4805286147
H 4.0033182180 4.0033182180 2.4853898007
LAST_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000

10
NEB/examples/ESM_example/reference/Al001+H_fcp2.dat
View File

@ -1,5 +1,5 @@
0.0000000000 0.0000000000 0.0062483266
0.2502918074 -0.0625941282 0.0289631152
0.5000006686 0.0339681820 0.0307170680
0.7497095823 -0.0626025424 0.0283786876
1.0000000000 -0.0000114505 0.0063419524
0.0000000000 0.0000000000 0.0064270116
0.2499607659 -0.0630020865 0.0027472073
0.5000082889 0.0334810185 0.0062981932
0.7500928402 -0.0643009522 0.0024847225
1.0000000000 -0.0000020372 0.0060875566

4
NEB/examples/ESM_example/reference/Al001+H_fcp2.in
View File

@ -15,8 +15,8 @@ END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp2'
outdir = '/home/pietro/espresso-svn/tempdir/',
pseudo_dir = '/home/pietro/espresso-svn/pseudo/',
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
/
&SYSTEM
ibrav = 0,

500
NEB/examples/ESM_example/reference/Al001+H_fcp2.int
View File

@ -1,251 +1,251 @@
0.0000000000 0.0000000000
0.0040000000 -0.0000506099
0.0080000000 -0.0002001904
0.0120000000 -0.0004453677
0.0160000000 -0.0007827678
0.0200000000 -0.0012090169
0.0240000000 -0.0017207411
0.0280000000 -0.0023145665
0.0320000000 -0.0029871194
0.0360000000 -0.0037350258
0.0400000000 -0.0045549118
0.0440000000 -0.0054434036
0.0480000000 -0.0063971274
0.0520000000 -0.0074127091
0.0560000000 -0.0084867751
0.0600000000 -0.0096159514
0.0640000000 -0.0107968641
0.0680000000 -0.0120261394
0.0720000000 -0.0133004034
0.0760000000 -0.0146162823
0.0800000000 -0.0159704021
0.0840000000 -0.0173593891
0.0880000000 -0.0187798693
0.0920000000 -0.0202284688
0.0960000000 -0.0217018139
0.1000000000 -0.0231965306
0.1040000000 -0.0247092451
0.1080000000 -0.0262365835
0.1120000000 -0.0277751719
0.1160000000 -0.0293216365
0.1200000000 -0.0308726033
0.1240000000 -0.0324246987
0.1280000000 -0.0339745485
0.1320000000 -0.0355187791
0.1360000000 -0.0370540165
0.1400000000 -0.0385768869
0.1440000000 -0.0400840164
0.1480000000 -0.0415720311
0.1520000000 -0.0430375571
0.1560000000 -0.0444772206
0.1600000000 -0.0458876478
0.1640000000 -0.0472654647
0.1680000000 -0.0486072975
0.1720000000 -0.0499097724
0.1760000000 -0.0511695154
0.1800000000 -0.0523831526
0.1840000000 -0.0535473103
0.1880000000 -0.0546586146
0.1920000000 -0.0557136915
0.1960000000 -0.0567091672
0.2000000000 -0.0576416679
0.2040000000 -0.0585078197
0.2080000000 -0.0593042487
0.2120000000 -0.0600275810
0.2160000000 -0.0606744428
0.2200000000 -0.0612414602
0.2240000000 -0.0617252593
0.2280000000 -0.0621224664
0.2320000000 -0.0624297074
0.2360000000 -0.0626436086
0.2400000000 -0.0627607960
0.2440000000 -0.0627778959
0.2480000000 -0.0626915342
0.2520000000 -0.0624959751
0.2560000000 -0.0621712104
0.2600000000 -0.0617170132
0.2640000000 -0.0611378369
0.2680000000 -0.0604381350
0.2720000000 -0.0596223609
0.2760000000 -0.0586949680
0.2800000000 -0.0576604097
0.2840000000 -0.0565231393
0.2880000000 -0.0552876104
0.2920000000 -0.0539582764
0.2960000000 -0.0525395906
0.3000000000 -0.0510360064
0.3040000000 -0.0494519773
0.3080000000 -0.0477919567
0.3120000000 -0.0460603980
0.3160000000 -0.0442617546
0.3200000000 -0.0424004799
0.3240000000 -0.0404810274
0.3280000000 -0.0385078504
0.3320000000 -0.0364854023
0.3360000000 -0.0344181367
0.3400000000 -0.0323105068
0.3440000000 -0.0301669660
0.3480000000 -0.0279919679
0.3520000000 -0.0257899658
0.3560000000 -0.0235654132
0.3600000000 -0.0213227633
0.3640000000 -0.0190664697
0.3680000000 -0.0168009858
0.3720000000 -0.0145307650
0.3760000000 -0.0122602606
0.3800000000 -0.0099939261
0.3840000000 -0.0077362150
0.3880000000 -0.0054915806
0.3920000000 -0.0032644763
0.3960000000 -0.0010593555
0.4000000000 0.0011193283
0.4040000000 0.0032671217
0.4080000000 0.0053795713
0.4120000000 0.0074522238
0.4160000000 0.0094806256
0.4200000000 0.0114603235
0.4240000000 0.0133868639
0.4280000000 0.0152557934
0.4320000000 0.0170626587
0.4360000000 0.0188030064
0.4400000000 0.0204723829
0.4440000000 0.0220663350
0.4480000000 0.0235804092
0.4520000000 0.0250101520
0.4560000000 0.0263511102
0.4600000000 0.0275988302
0.4640000000 0.0287488586
0.4680000000 0.0297967421
0.4720000000 0.0307380272
0.4760000000 0.0315682605
0.4800000000 0.0322829887
0.4840000000 0.0328777582
0.4880000000 0.0333481157
0.4920000000 0.0336896078
0.4960000000 0.0338977810
0.5000000000 0.0339681820
0.5040000000 0.0338977589
0.5080000000 0.0336894028
0.5120000000 0.0333475750
0.5160000000 0.0328767368
0.5200000000 0.0322813492
0.5240000000 0.0315658735
0.5280000000 0.0307347709
0.5320000000 0.0297925027
0.5360000000 0.0287435300
0.5400000000 0.0275923140
0.5440000000 0.0263433160
0.5480000000 0.0250009971
0.5520000000 0.0235698186
0.5560000000 0.0220542417
0.5600000000 0.0204587276
0.5640000000 0.0187877374
0.5680000000 0.0170457325
0.5720000000 0.0152371739
0.5760000000 0.0133665230
0.5800000000 0.0114382409
0.5840000000 0.0094567888
0.5880000000 0.0074266280
0.5920000000 0.0053522196
0.5960000000 0.0032380249
0.6000000000 0.0010885050
0.6040000000 -0.0010918787
0.6080000000 -0.0032986652
0.6120000000 -0.0055273932
0.6160000000 -0.0077736015
0.6200000000 -0.0100328289
0.6240000000 -0.0123006142
0.6280000000 -0.0145724962
0.6320000000 -0.0168440136
0.6360000000 -0.0191107053
0.6400000000 -0.0213681100
0.6440000000 -0.0236117666
0.6480000000 -0.0258372137
0.6520000000 -0.0280399904
0.6560000000 -0.0302156352
0.6600000000 -0.0323596871
0.6640000000 -0.0344676847
0.6680000000 -0.0365351669
0.6720000000 -0.0385576726
0.6760000000 -0.0405307403
0.6800000000 -0.0424499091
0.6840000000 -0.0443107176
0.6880000000 -0.0461087047
0.6920000000 -0.0478394091
0.6960000000 -0.0494983696
0.7000000000 -0.0510811251
0.7040000000 -0.0525832142
0.7080000000 -0.0540001759
0.7120000000 -0.0553275489
0.7160000000 -0.0565608719
0.7200000000 -0.0576956839
0.7240000000 -0.0587275235
0.7280000000 -0.0596519296
0.7320000000 -0.0604644409
0.7360000000 -0.0611605963
0.7400000000 -0.0617359345
0.7440000000 -0.0621859944
0.7480000000 -0.0625063147
0.7520000000 -0.0626972117
0.7560000000 -0.0627791539
0.7600000000 -0.0627579311
0.7640000000 -0.0626369096
0.7680000000 -0.0624194561
0.7720000000 -0.0621089368
0.7760000000 -0.0617087183
0.7800000000 -0.0612221669
0.7840000000 -0.0606526492
0.7880000000 -0.0600035316
0.7920000000 -0.0592781805
0.7960000000 -0.0584799623
0.8000000000 -0.0576122436
0.8040000000 -0.0566783907
0.8080000000 -0.0556817701
0.8120000000 -0.0546257482
0.8160000000 -0.0535136915
0.8200000000 -0.0523489664
0.8240000000 -0.0511349394
0.8280000000 -0.0498749770
0.8320000000 -0.0485724454
0.8360000000 -0.0472307113
0.8400000000 -0.0458531410
0.8440000000 -0.0444431009
0.8480000000 -0.0430039577
0.8520000000 -0.0415390775
0.8560000000 -0.0400518270
0.8600000000 -0.0385455726
0.8640000000 -0.0370236806
0.8680000000 -0.0354895177
0.8720000000 -0.0339464500
0.8760000000 -0.0323978443
0.8800000000 -0.0308470668
0.8840000000 -0.0292974840
0.8880000000 -0.0277524624
0.8920000000 -0.0262153684
0.8960000000 -0.0246895684
0.9000000000 -0.0231784289
0.9040000000 -0.0216853164
0.9080000000 -0.0202135973
0.9120000000 -0.0187666380
0.9160000000 -0.0173478049
0.9200000000 -0.0159604646
0.9240000000 -0.0146079834
0.9280000000 -0.0132937278
0.9320000000 -0.0120210643
0.9360000000 -0.0107933592
0.9400000000 -0.0096139791
0.9440000000 -0.0084862904
0.9480000000 -0.0074136594
0.9520000000 -0.0063994528
0.9560000000 -0.0054470368
0.9600000000 -0.0045597780
0.9640000000 -0.0037410427
0.9680000000 -0.0029941976
0.9720000000 -0.0023226088
0.9760000000 -0.0017296431
0.9800000000 -0.0012186666
0.9840000000 -0.0007930460
0.9880000000 -0.0004561477
0.9920000000 -0.0002113380
0.9960000000 -0.0000619835
1.0000000000 -0.0000114505
0.0040000000 -0.0000476131
0.0080000000 -0.0001884048
0.0120000000 -0.0004193033
0.0160000000 -0.0007372369
0.0200000000 -0.0011391341
0.0240000000 -0.0016219231
0.0280000000 -0.0021825322
0.0320000000 -0.0028178899
0.0360000000 -0.0035249245
0.0400000000 -0.0043005642
0.0440000000 -0.0051417374
0.0480000000 -0.0060453725
0.0520000000 -0.0070083978
0.0560000000 -0.0080277416
0.0600000000 -0.0091003323
0.0640000000 -0.0102230982
0.0680000000 -0.0113929676
0.0720000000 -0.0126068689
0.0760000000 -0.0138617303
0.0800000000 -0.0151544803
0.0840000000 -0.0164820472
0.0880000000 -0.0178413593
0.0920000000 -0.0192293449
0.0960000000 -0.0206429325
0.1000000000 -0.0220790502
0.1040000000 -0.0235346265
0.1080000000 -0.0250065896
0.1120000000 -0.0264918680
0.1160000000 -0.0279873900
0.1200000000 -0.0294900838
0.1240000000 -0.0309968778
0.1280000000 -0.0325047005
0.1320000000 -0.0340104800
0.1360000000 -0.0355111447
0.1400000000 -0.0370036230
0.1440000000 -0.0384848433
0.1480000000 -0.0399517337
0.1520000000 -0.0414012227
0.1560000000 -0.0428302387
0.1600000000 -0.0442357099
0.1640000000 -0.0456145646
0.1680000000 -0.0469637313
0.1720000000 -0.0482801383
0.1760000000 -0.0495607138
0.1800000000 -0.0508023862
0.1840000000 -0.0520020839
0.1880000000 -0.0531567352
0.1920000000 -0.0542632684
0.1960000000 -0.0553186119
0.2000000000 -0.0563196940
0.2040000000 -0.0572634430
0.2080000000 -0.0581467872
0.2120000000 -0.0589666551
0.2160000000 -0.0597199749
0.2200000000 -0.0604036750
0.2240000000 -0.0610146838
0.2280000000 -0.0615499294
0.2320000000 -0.0620063403
0.2360000000 -0.0623808449
0.2400000000 -0.0626703714
0.2440000000 -0.0628718482
0.2480000000 -0.0629822036
0.2520000000 -0.0629915790
0.2560000000 -0.0628607163
0.2600000000 -0.0625877935
0.2640000000 -0.0621775773
0.2680000000 -0.0616348344
0.2720000000 -0.0609643316
0.2760000000 -0.0601708355
0.2800000000 -0.0592591128
0.2840000000 -0.0582339302
0.2880000000 -0.0571000544
0.2920000000 -0.0558622522
0.2960000000 -0.0545252901
0.3000000000 -0.0530939350
0.3040000000 -0.0515729534
0.3080000000 -0.0499671122
0.3120000000 -0.0482811779
0.3160000000 -0.0465199173
0.3200000000 -0.0446880972
0.3240000000 -0.0427904841
0.3280000000 -0.0408318447
0.3320000000 -0.0388169459
0.3360000000 -0.0367505542
0.3400000000 -0.0346374364
0.3440000000 -0.0324823592
0.3480000000 -0.0302900892
0.3520000000 -0.0280653933
0.3560000000 -0.0258130379
0.3600000000 -0.0235377899
0.3640000000 -0.0212444160
0.3680000000 -0.0189376828
0.3720000000 -0.0166223571
0.3760000000 -0.0143032055
0.3800000000 -0.0119849948
0.3840000000 -0.0096724916
0.3880000000 -0.0073704626
0.3920000000 -0.0050836746
0.3960000000 -0.0028168942
0.4000000000 -0.0005748881
0.4040000000 0.0016375769
0.4080000000 0.0038157343
0.4120000000 0.0059548172
0.4160000000 0.0080500590
0.4200000000 0.0100966930
0.4240000000 0.0120899524
0.4280000000 0.0140250707
0.4320000000 0.0158972811
0.4360000000 0.0177018169
0.4400000000 0.0194339113
0.4440000000 0.0210887978
0.4480000000 0.0226617096
0.4520000000 0.0241478800
0.4560000000 0.0255425424
0.4600000000 0.0268409299
0.4640000000 0.0280382760
0.4680000000 0.0291298138
0.4720000000 0.0301107769
0.4760000000 0.0309763983
0.4800000000 0.0317219115
0.4840000000 0.0323425497
0.4880000000 0.0328335463
0.4920000000 0.0331901345
0.4960000000 0.0334075476
0.5000000000 0.0334810190
0.5040000000 0.0334067070
0.5080000000 0.0331871418
0.5120000000 0.0328271230
0.5160000000 0.0323314502
0.5200000000 0.0317049230
0.5240000000 0.0309523409
0.5280000000 0.0300785036
0.5320000000 0.0290882105
0.5360000000 0.0279862614
0.5400000000 0.0267774556
0.5440000000 0.0254665929
0.5480000000 0.0240584727
0.5520000000 0.0225578948
0.5560000000 0.0209696585
0.5600000000 0.0192985636
0.5640000000 0.0175494095
0.5680000000 0.0157269959
0.5720000000 0.0138361224
0.5760000000 0.0118815884
0.5800000000 0.0098681937
0.5840000000 0.0078007376
0.5880000000 0.0056840199
0.5920000000 0.0035228402
0.5960000000 0.0013219979
0.6000000000 -0.0009137074
0.6040000000 -0.0031794760
0.6080000000 -0.0054705085
0.6120000000 -0.0077820051
0.6160000000 -0.0101091664
0.6200000000 -0.0124471928
0.6240000000 -0.0147912847
0.6280000000 -0.0171366426
0.6320000000 -0.0194784668
0.6360000000 -0.0218119577
0.6400000000 -0.0241323159
0.6440000000 -0.0264347417
0.6480000000 -0.0287144356
0.6520000000 -0.0309665980
0.6560000000 -0.0331864292
0.6600000000 -0.0353691298
0.6640000000 -0.0375099002
0.6680000000 -0.0396039408
0.6720000000 -0.0416464520
0.6760000000 -0.0436326342
0.6800000000 -0.0455576879
0.6840000000 -0.0474168135
0.6880000000 -0.0492052114
0.6920000000 -0.0509180821
0.6960000000 -0.0525506259
0.7000000000 -0.0540980433
0.7040000000 -0.0555555348
0.7080000000 -0.0569183007
0.7120000000 -0.0581815415
0.7160000000 -0.0593404575
0.7200000000 -0.0603902493
0.7240000000 -0.0613261173
0.7280000000 -0.0621432619
0.7320000000 -0.0628368834
0.7360000000 -0.0634021824
0.7400000000 -0.0638343592
0.7440000000 -0.0641286144
0.7480000000 -0.0642801482
0.7520000000 -0.0642901188
0.7560000000 -0.0641959043
0.7600000000 -0.0640074806
0.7640000000 -0.0637280126
0.7680000000 -0.0633606656
0.7720000000 -0.0629086045
0.7760000000 -0.0623749944
0.7800000000 -0.0617630005
0.7840000000 -0.0610757877
0.7880000000 -0.0603165211
0.7920000000 -0.0594883658
0.7960000000 -0.0585944869
0.8000000000 -0.0576380494
0.8040000000 -0.0566222185
0.8080000000 -0.0555501591
0.8120000000 -0.0544250364
0.8160000000 -0.0532500153
0.8200000000 -0.0520282611
0.8240000000 -0.0507629387
0.8280000000 -0.0494572133
0.8320000000 -0.0481142498
0.8360000000 -0.0467372134
0.8400000000 -0.0453292691
0.8440000000 -0.0438935821
0.8480000000 -0.0424333173
0.8520000000 -0.0409516398
0.8560000000 -0.0394517147
0.8600000000 -0.0379367071
0.8640000000 -0.0364097821
0.8680000000 -0.0348741047
0.8720000000 -0.0333328399
0.8760000000 -0.0317891529
0.8800000000 -0.0302462087
0.8840000000 -0.0287071725
0.8880000000 -0.0271752091
0.8920000000 -0.0256534838
0.8960000000 -0.0241451616
0.9000000000 -0.0226534076
0.9040000000 -0.0211813868
0.9080000000 -0.0197322643
0.9120000000 -0.0183092051
0.9160000000 -0.0169153744
0.9200000000 -0.0155539373
0.9240000000 -0.0142280587
0.9280000000 -0.0129409037
0.9320000000 -0.0116956375
0.9360000000 -0.0104954250
0.9400000000 -0.0093434315
0.9440000000 -0.0082428218
0.9480000000 -0.0071967611
0.9520000000 -0.0062084145
0.9560000000 -0.0052809470
0.9600000000 -0.0044175238
0.9640000000 -0.0036213098
0.9680000000 -0.0028954701
0.9720000000 -0.0022431698
0.9760000000 -0.0016675740
0.9800000000 -0.0011718478
0.9840000000 -0.0007591562
0.9880000000 -0.0004326643
0.9920000000 -0.0001955371
0.9960000000 -0.0000509397
1.0000000000 -0.0000020372

1223
NEB/examples/ESM_example/reference/Al001+H_fcp2.out
View File

File diff suppressed because it is too large Load Diff

50
NEB/examples/ESM_example/reference/Al001+H_fcp2.path
View File

@ -1,42 +1,42 @@
RESTART INFORMATION
24
22
50
0
NUMBER OF IMAGES
5
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-25.3319558889
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
-25.3319561397
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 -0.000000000000 -0.000000000000 0.000121510616 0 0 1
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000124985487 0 0 1
Image: 2
-25.3342561809
-25.3342714238
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
1.402587118691 1.402587118691 2.480400212961 -0.000000000000 -0.000000000000 -0.000555119112
1.408097884909 1.408097884909 2.485146219228 -0.000000000000 -0.000000000000 0.000046365508
Image: 3
-25.3307075811
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
2.705582485746 2.705582485746 1.523401188109 -0.000000000000 -0.000000000000 0.000597351918
Image: 4
-25.3342564901
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.008531043679 4.008531043679 2.480528614714 0.000000000000 0.000000000000 -0.000541879123
Image: 5
-25.3319563097
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
-25.3307257348
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 0.000000000000 -0.000000000000 0.000123331348
2.705630417496 2.705630417496 1.488924769934 -0.000000000000 -0.000000000000 0.000122426828
Image: 4
-25.3343191563
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.003318217983 4.003318217983 2.485389800742 0.000000000000 0.000000000000 -0.000001971189
Image: 5
-25.3319562145
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 0.000000000000 0.000118384137

6
NEB/examples/ESM_example/reference/Al001+H_fcp2.xyz
View File

@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 0.7422171363 0.7422171363 1.3125712609
H 0.7451333082 0.7451333082 1.3150827392
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 1.4317325874 1.4317325874 0.8061491883
H 1.4317579518 1.4317579518 0.7879050536
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 2.1212232682 2.1212232682 1.3126392082
H 2.1184647597 2.1184647597 1.3152116370
5
Al 0.0000000000 0.0000000000 0.0000000000

144
NEB/examples/ESM_example/reference/Al001+H_fcp2_1/Al001+H_fcp2.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 294.7066770 -294.7111044 -0.0044274
-5.67 -0.0001 358.3857252 -358.4030325 -0.0173073
-5.50 0.0002 403.9257795 -403.9475179 -0.0217384
-5.33 0.0001 421.1902462 -421.2158412 -0.0255950
-5.17 0.0002 421.2936677 -421.3185904 -0.0249228
-5.00 0.0003 421.1787804 -421.2036295 -0.0248491
-4.83 0.0005 421.2994600 -421.3254622 -0.0260022
-4.67 0.0009 421.1778453 -421.2022296 -0.0243843
-4.50 0.0011 421.2942495 -421.3214771 -0.0272276
-4.33 0.0018 421.1863728 -421.2111223 -0.0247495
-4.17 0.0024 421.2795657 -421.3083320 -0.0287662
-4.00 0.0037 421.2008671 -421.2275609 -0.0266938
-3.83 0.0051 421.2582967 -421.2896376 -0.0313409
-3.67 0.0076 421.2158326 -421.2473117 -0.0314791
-3.50 0.0109 421.2332331 -421.2699772 -0.0367441
-3.33 0.0161 421.2242115 -421.2657341 -0.0415226
-3.17 0.0235 421.2048672 -421.2537582 -0.0488910
-3.00 0.0341 421.2168459 -421.2789189 -0.0620730
-2.83 0.0501 421.1680681 -421.2441565 -0.0760884
-2.67 0.0738 421.1801114 -421.2845946 -0.1044833
-2.50 0.1095 421.1065414 -421.2424207 -0.1358794
-2.33 0.1618 421.0884470 -421.2825728 -0.1941259
-2.17 0.2400 420.9808949 -421.2477065 -0.2668116
-2.00 0.3565 420.8870365 -421.2746306 -0.3875941
-1.83 0.5286 420.7039884 -421.2574688 -0.5534804
-1.67 0.7749 420.4536726 -421.2638795 -0.8102069
-1.50 1.1189 420.0880920 -421.2683143 -1.1802223
-1.33 1.5870 419.5266502 -421.2539069 -1.7272566
-1.17 2.1944 418.7581261 -421.2773577 -2.5192317
-1.00 2.9174 417.6027851 -421.2504791 -3.6476939
-0.83 3.6722 416.0550577 -421.2741839 -5.2191262
-0.67 4.3434 413.8896112 -421.1783643 -7.2887531
-0.50 4.8404 411.1124178 -421.8403376 -10.7279198
-0.33 5.1405 407.5534350 -422.7499649 -15.1965299
-0.17 5.2643 403.2384286 -421.8404392 -18.6020106
0.00 5.2476 398.1045397 -417.9029168 -19.7983770
0.17 5.1258 392.1647440 -410.7973017 -18.6325577
0.33 4.9300 385.4599745 -400.6975158 -15.2375413
0.50 4.6574 377.9660432 -388.7139259 -10.7478827
0.67 4.2765 369.8061014 -377.0677104 -7.2616091
0.83 3.7858 360.9382542 -366.0725296 -5.1342755
1.00 3.2546 351.5473395 -355.0720080 -3.5246685
1.17 2.7877 341.6028702 -344.0107619 -2.4078917
1.33 2.4323 331.2756750 -333.0042097 -1.7285346
1.50 2.1702 320.5410734 -321.9255276 -1.3844542
1.67 1.8561 309.4915216 -310.5949106 -1.1033890
1.83 1.4015 298.1613883 -298.8534155 -0.6920273
2.00 0.9586 286.5947045 -286.8933186 -0.2986141
2.17 0.6291 274.9199486 -274.9538100 -0.0338614
2.33 0.4041 263.0908684 -262.9740602 0.1168082
2.50 0.2616 251.2673249 -251.0509960 0.2163290
2.67 0.1677 239.3282953 -239.0638009 0.2644944
2.83 0.1073 227.4374123 -227.1417645 0.2956478
3.00 0.0682 215.4634873 -215.1605676 0.3029197
3.17 0.0444 203.5296911 -203.2252283 0.3044628
3.33 0.0288 191.5609750 -191.2644222 0.2965528
3.50 0.0186 179.5866795 -179.3023302 0.2843493
3.67 0.0121 167.6446432 -167.3734208 0.2712224
3.83 0.0077 155.6283309 -155.3759331 0.2523978
4.00 0.0053 143.7215402 -143.4839445 0.2375957
4.17 0.0032 131.6660427 -131.4502028 0.2158399
4.33 0.0023 119.7915923 -119.5915397 0.2000526
4.50 0.0013 107.7072310 -107.5296008 0.1776302
4.67 0.0011 95.8525920 -95.6920253 0.1605667
4.83 0.0005 83.7566736 -83.6177501 0.1389236
5.00 0.0004 71.9027169 -71.7825802 0.1201367
5.17 0.0002 59.8164898 -59.7164692 0.1000206
5.33 0.0001 47.9419148 -47.8625220 0.0793929
5.50 0.0001 54.7345890 -54.6735181 0.0610709
5.67 -0.0000 92.7843681 -92.7444974 0.0398706
5.83 0.0001 151.9804742 -151.9557379 0.0247363
6.00 -0.0001 222.5913468 -222.5853016 0.0060452
-5.83 0.0001274 421.2415749 -421.2621260 -0.0205511
-5.67 -0.0000522 421.2415650 -421.2647432 -0.0231782
-5.50 0.0001625 421.2415552 -421.2625876 -0.0210324
-5.33 0.0000863 421.2415266 -421.2640929 -0.0225663
-5.17 0.0002486 421.2414801 -421.2633715 -0.0218914
-5.00 0.0003461 421.2413971 -421.2632194 -0.0218223
-4.83 0.0005016 421.2412604 -421.2642292 -0.0229688
-4.67 0.0008531 421.2410435 -421.2624022 -0.0213587
-4.50 0.0010737 421.2406991 -421.2648922 -0.0241931
-4.33 0.0017590 421.2401821 -421.2619066 -0.0217245
-4.17 0.0023547 421.2393992 -421.2651311 -0.0257319
-4.00 0.0036914 421.2382432 -421.2619124 -0.0236692
-3.83 0.0051131 421.2365232 -421.2648320 -0.0283089
-3.67 0.0075661 421.2340041 -421.2624601 -0.0284560
-3.50 0.0109179 421.2303160 -421.2640334 -0.0337174
-3.33 0.0161105 421.2249299 -421.2634337 -0.0385038
-3.17 0.0235154 421.2170471 -421.2629213 -0.0458742
-3.00 0.0341156 421.2055208 -421.2645849 -0.0590641
-2.83 0.0500831 421.1886967 -421.2617857 -0.0730890
-2.67 0.0737971 421.1641007 -421.2655951 -0.1014944
-2.50 0.1095602 421.1280390 -421.2609484 -0.1329094
-2.33 0.1618066 421.0749814 -421.2661548 -0.1911735
-2.17 0.2400413 420.9967937 -421.2606842 -0.2638905
-2.00 0.3565465 420.8813346 -421.2660391 -0.3847046
-1.83 0.5287225 420.7105200 -421.2611603 -0.5506403
-1.67 0.7750579 420.4577323 -421.2651551 -0.8074228
-1.50 1.1190907 420.0849164 -421.2624334 -1.1775169
-1.33 1.5871323 419.5390029 -421.2636514 -1.7246485
-1.17 2.1945777 418.7480453 -421.2647955 -2.5167501
-1.00 2.9176080 417.6192335 -421.2646052 -3.6453717
-0.83 3.6724596 416.0428502 -421.2598466 -5.2169965
-0.67 4.3435735 413.9047219 -421.1915757 -7.2868538
-0.50 4.8404863 411.1031884 -421.8294625 -10.7262741
-0.33 5.1404787 407.5623575 -422.7575183 -15.1951607
-0.17 5.2642660 403.2359730 -421.8368878 -18.6009147
0.00 5.2474055 398.1045973 -417.9021459 -19.7975486
0.17 5.1255743 392.1703627 -410.8023295 -18.6319668
0.33 4.9296842 385.4515200 -400.6886770 -15.2371570
0.50 4.6571342 377.9781228 -388.7257846 -10.7476618
0.67 4.2762106 369.7923953 -377.0539045 -7.2615092
0.83 3.7855911 360.9527584 -366.0870154 -5.1342570
1.00 3.2544094 351.5335077 -355.0582010 -3.5246934
1.17 2.7876303 341.6146161 -344.0225533 -2.4079372
1.33 2.4322650 331.2670575 -332.9956351 -1.7285776
1.50 2.1701875 320.5454342 -321.9299259 -1.3844917
1.67 1.8561048 309.4919024 -310.5953159 -1.1034135
1.83 1.4014839 298.1559322 -298.8479793 -0.6920470
2.00 0.9586043 286.6049462 -286.9035741 -0.2986278
2.17 0.6291083 274.9055199 -274.9393942 -0.0338744
2.33 0.4040763 263.1083523 -262.9915558 0.1167964
2.50 0.2615870 251.2481837 -251.0318650 0.2163187
2.67 0.1676980 239.3473282 -239.0828450 0.2644832
2.83 0.1073346 227.4203376 -227.1246974 0.2956402
3.00 0.0682210 215.4766354 -215.1737256 0.3029098
3.17 0.0444135 203.5222771 -203.2178193 0.3044578
3.33 0.0288338 191.5610128 -191.2644678 0.2965450
3.50 0.0186044 179.5952606 -179.3109143 0.2843463
3.67 0.0120637 167.6266102 -167.3553930 0.2712172
3.83 0.0077310 155.6560844 -155.4036886 0.2523958
4.00 0.0053353 143.6843464 -143.4467531 0.2375933
4.17 0.0032433 131.7117909 -131.4959530 0.2158379
4.33 0.0023325 119.7387190 -119.5386661 0.2000530
4.50 0.0012877 107.7652957 -107.5876683 0.1776274
4.67 0.0010671 95.7916605 -95.6310912 0.1605693
4.83 0.0005339 83.8178693 -83.6789495 0.1389198
5.00 0.0004321 71.8439881 -71.7238472 0.1201409
5.17 0.0002163 59.8700438 -59.7700277 0.1000161
5.33 0.0001224 47.8960642 -47.8166665 0.0793977
5.50 0.0001371 35.9220640 -35.8611741 0.0608899
5.67 -0.0000369 23.9480467 -23.9092671 0.0387796
5.83 0.0001159 11.9740286 -11.9526395 0.0213891
6.00 -0.0000887 -0.0000000 -0.0014563 -0.0014563

144
NEB/examples/ESM_example/reference/Al001+H_fcp2_2/Al001+H_fcp2.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 295.9977341 -295.9688422 0.0288919
-5.67 -0.0000 359.9836783 -359.9552336 0.0284447
-5.50 0.0001 405.7408656 -405.7084402 0.0324254
-5.33 0.0001 423.0871285 -423.0554114 0.0317171
-5.17 0.0002 423.1910167 -423.1586440 0.0323727
-5.00 0.0004 423.0756385 -423.0431470 0.0324915
-4.83 0.0004 423.1968797 -423.1655417 0.0313380
-4.67 0.0008 423.0747445 -423.0417482 0.0329963
-4.50 0.0010 423.1917124 -423.1615299 0.0301825
-4.33 0.0017 423.0833820 -423.0506905 0.0326915
-4.17 0.0023 423.1770565 -423.1483163 0.0287402
-4.00 0.0036 423.0980455 -423.0672112 0.0308343
-3.83 0.0051 423.1558170 -423.1295319 0.0262851
-3.67 0.0075 423.1132167 -423.0870541 0.0261626
-3.50 0.0111 423.1307845 -423.1097833 0.0210012
-3.33 0.0163 423.1217695 -423.1055555 0.0162140
-3.17 0.0240 423.1023916 -423.0934988 0.0088929
-3.00 0.0348 423.1144084 -423.1187890 -0.0043806
-2.83 0.0513 423.0653210 -423.0838671 -0.0185461
-2.67 0.0756 423.0771694 -423.1244754 -0.0473059
-2.50 0.1122 423.0027918 -423.0821391 -0.0793473
-2.33 0.1658 422.9838076 -423.1224298 -0.1386221
-2.17 0.2456 422.8744494 -423.0874615 -0.2130121
-2.00 0.3642 422.7781562 -423.1144423 -0.3362862
-1.83 0.5383 422.5913233 -423.0972729 -0.5059495
-1.67 0.7870 422.3358155 -423.1036431 -0.7678277
-1.50 1.1325 421.9632172 -423.1081607 -1.1449435
-1.33 1.6007 421.3926038 -423.0936380 -1.7010342
-1.17 2.2047 420.6130081 -423.1172235 -2.5042154
-1.00 2.9200 419.4448545 -423.0902062 -3.6453517
-0.83 3.6620 417.8842192 -423.1140373 -5.2298182
-0.67 4.3162 415.7072326 -423.0181198 -7.3108872
-0.50 4.7968 412.9228975 -423.6801479 -10.7572504
-0.33 5.0906 409.3631189 -424.5897758 -15.2266569
-0.17 5.2310 405.0548044 -423.6801850 -18.6253806
0.00 5.2614 399.9322345 -419.7427983 -19.8105638
0.17 5.2128 394.0012884 -412.6369730 -18.6356846
0.33 5.0944 387.2920582 -402.5374768 -15.2454186
0.50 4.8873 379.7684844 -390.5535025 -10.7850181
0.67 4.5641 371.5439806 -378.9078187 -7.3638381
0.83 4.1390 362.5671179 -367.9118132 -5.3446954
1.00 3.6597 353.0134828 -356.9192663 -3.9057835
1.17 3.1824 342.8446977 -345.8290970 -2.9843993
1.33 2.6391 332.2351995 -334.5108312 -2.2756317
1.50 1.9832 321.1893903 -322.7529097 -1.5635194
1.67 1.3772 309.8559662 -310.8103617 -0.9543955
1.83 0.9207 298.3113359 -298.8533693 -0.5420334
2.00 0.6015 286.6022452 -286.8892161 -0.2869709
2.17 0.3934 274.8400594 -274.9541324 -0.1140729
2.33 0.2560 262.9598788 -262.9738934 -0.0140147
2.50 0.1668 251.1086795 -251.0511432 0.0575364
2.67 0.1082 239.1564024 -239.0636546 0.0927478
2.83 0.0711 227.2618810 -227.1419059 0.1199751
3.00 0.0470 215.2896623 -215.1604410 0.1292213
3.17 0.0312 203.3611624 -203.2253292 0.1358332
3.33 0.0208 191.3996553 -191.2643573 0.1352980
3.50 0.0136 179.4338513 -179.3023507 0.1315006
3.67 0.0093 167.5012059 -167.3734508 0.1277551
3.83 0.0060 155.4944247 -155.3758497 0.1185750
4.00 0.0043 143.5978942 -143.4840812 0.1138130
4.17 0.0026 131.5521809 -131.4500166 0.1021644
4.33 0.0020 119.6883999 -119.5917688 0.0966312
4.50 0.0012 107.6138408 -107.5293386 0.0845022
4.67 0.0009 95.7700476 -95.6923088 0.0777388
4.83 0.0005 83.6839191 -83.6174589 0.0664602
5.00 0.0003 71.8408480 -71.7828647 0.0579833
5.17 0.0003 59.7644621 -59.7162057 0.0482565
5.33 0.0001 47.9006969 -47.8627510 0.0379459
5.50 0.0002 54.7842123 -54.7523891 0.0318233
5.67 -0.0001 93.0575957 -93.0320926 0.0255031
5.83 0.0001 152.5644701 -152.5377957 0.0266745
6.00 -0.0001 223.5295237 -223.5051991 0.0243246
-5.83 0.0000854 423.1408069 -423.0880727 0.0527342
-5.67 -0.0000211 423.1408044 -423.0906686 0.0501358
-5.50 0.0000899 423.1408008 -423.0885449 0.0522560
-5.33 0.0001270 423.1407851 -423.0900108 0.0507743
-5.17 0.0001641 423.1407502 -423.0893324 0.0514178
-5.00 0.0003752 423.1406868 -423.0891377 0.0515491
-4.83 0.0004206 423.1405698 -423.0901858 0.0503840
-4.67 0.0008476 423.1403812 -423.0883283 0.0520528
-4.50 0.0010136 423.1400686 -423.0908382 0.0492305
-4.33 0.0017181 423.1395911 -423.0878452 0.0517460
-4.17 0.0023283 423.1388542 -423.0910639 0.0477903
-4.00 0.0036131 423.1377495 -423.0878636 0.0498859
-3.83 0.0051400 423.1360898 -423.0907537 0.0453361
-3.67 0.0075453 423.1336303 -423.0884200 0.0452103
-3.50 0.0110906 423.1300001 -423.0899499 0.0400502
-3.33 0.0162594 423.1246502 -423.0893947 0.0352554
-3.17 0.0239734 423.1167746 -423.0888407 0.0279339
-3.00 0.0348031 423.1051880 -423.0905390 0.0146490
-2.83 0.0513200 423.0881928 -423.0877157 0.0004771
-2.67 0.0755910 423.0632370 -423.0915358 -0.0282987
-2.50 0.1122312 423.0265362 -423.0868936 -0.0603574
-2.33 0.1658098 422.9724239 -423.0920798 -0.1196559
-2.17 0.2457084 422.8925645 -423.0866443 -0.1940798
-2.00 0.3642937 422.7745585 -423.0919513 -0.3173928
-1.83 0.5384400 422.6000131 -423.0871297 -0.4871166
-1.67 0.7871218 422.3419980 -423.0910626 -0.7490646
-1.50 1.1327596 421.9621171 -423.0884021 -1.1262849
-1.33 1.6010277 421.4070587 -423.0895655 -1.6825068
-1.17 2.2051326 420.6048749 -423.0907514 -2.4858765
-1.00 2.9206519 419.4632708 -423.0905380 -3.6272672
-0.83 3.6627493 417.8736978 -423.0857786 -5.2120808
-0.67 4.3170577 415.7239217 -423.0175369 -7.2936152
-0.50 4.7977008 412.9148005 -423.6553629 -10.7405625
-0.33 5.0914457 409.3728144 -424.5835130 -15.2106986
-0.17 5.2317673 405.0524938 -423.6627537 -18.6102599
0.00 5.2618877 399.9317678 -419.7281754 -19.7964076
0.17 5.2128390 394.0056178 -412.6281596 -18.6225418
0.33 5.0936995 387.2814418 -402.5147476 -15.2333058
0.50 4.8855881 379.7777441 -390.5515554 -10.7738113
0.67 4.5610400 371.5268235 -378.8800923 -7.3532688
0.83 4.1346791 362.5782044 -367.9125061 -5.3343017
1.00 3.6547696 352.9966317 -356.8913359 -3.8947043
1.17 3.1783692 342.8547833 -345.8288499 -2.9740666
1.33 2.6389589 332.2266251 -334.4960774 -2.2694523
1.50 1.9864126 321.1956801 -322.7564172 -1.5607372
1.67 1.3805192 309.8596272 -310.8109733 -0.9513461
1.83 0.9232857 298.3100196 -298.8478848 -0.5378652
2.00 0.6032815 286.6171672 -286.8995288 -0.2823616
2.17 0.3945203 274.8304159 -274.9396478 -0.1092319
2.33 0.2567253 262.9823182 -262.9914676 -0.0091494
2.50 0.1672853 251.0942536 -251.0319285 0.0623251
2.67 0.1084529 239.1801715 -239.0827811 0.0973904
2.83 0.0712771 227.2491876 -227.1247652 0.1244225
3.00 0.0470713 215.3071196 -215.1736560 0.1334636
3.17 0.0312312 203.3577307 -203.2178873 0.1398434
3.33 0.0208070 191.4034866 -191.2644046 0.1390820
3.50 0.0136410 179.4460144 -179.3109695 0.1350448
3.67 0.0093394 167.4864120 -167.3553481 0.1310639
3.83 0.0060444 155.5253695 -155.4037217 0.1216478
4.00 0.0043100 143.5633766 -143.4467325 0.1166441
4.17 0.0026437 131.6007268 -131.4959612 0.1047656
4.33 0.0019642 119.6376552 -119.5386692 0.0989860
4.50 0.0011701 107.6742874 -107.5876555 0.0866319
4.67 0.0008853 95.7107313 -95.6311117 0.0796196
4.83 0.0005400 83.7470418 -83.6789240 0.0681178
5.00 0.0003222 71.7832675 -71.7238751 0.0593924
5.17 0.0002721 59.8194411 -59.7700001 0.0494410
5.33 0.0000523 47.8555767 -47.8166914 0.0388852
5.50 0.0001692 35.8916977 -35.8611539 0.0305438
5.67 -0.0000708 23.9278001 -23.9092810 0.0185190
5.83 0.0001148 11.9639049 -11.9526327 0.0112722
6.00 -0.0000845 0.0000000 -0.0014557 -0.0014557

144
NEB/examples/ESM_example/reference/Al001+H_fcp2_3/Al001+H_fcp2.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 -0.0000 298.0219411 -297.8789621 0.1429789
-5.67 0.0000 362.4845455 -362.3125275 0.1720180
-5.50 0.0001 408.5793150 -408.3826819 0.1966331
-5.33 0.0001 426.0528071 -425.8491745 0.2036326
-5.17 0.0003 426.1574082 -425.9530202 0.2043880
-5.00 0.0002 426.0412239 -425.8368584 0.2043655
-4.83 0.0006 426.1633162 -425.9599433 0.2033729
-4.67 0.0007 426.0403145 -425.8354597 0.2048548
-4.50 0.0012 426.1581141 -425.9559078 0.2022063
-4.33 0.0016 426.0489992 -425.8444463 0.2045529
-4.17 0.0025 426.1433391 -425.9426329 0.2007063
-4.00 0.0038 426.0637226 -425.8610415 0.2026811
-3.83 0.0054 426.1218672 -425.9237652 0.1981020
-3.67 0.0081 426.0788500 -425.8809723 0.1978777
-3.50 0.0117 426.0963964 -425.9039281 0.1924684
-3.33 0.0175 426.0870369 -425.8995592 0.1874778
-3.17 0.0255 426.0671040 -425.8875640 0.1795400
-3.00 0.0374 426.0785380 -425.9128639 0.1656741
-2.83 0.0545 426.0281095 -425.8778712 0.1502383
-2.67 0.0807 426.0385730 -425.9186003 0.1199726
-2.50 0.1189 425.9615143 -425.8761046 0.0854097
-2.33 0.1750 425.9393306 -425.9165817 0.0227489
-2.17 0.2575 425.8248957 -425.8814112 -0.0565155
-2.00 0.3795 425.7220746 -425.9085994 -0.1865248
-1.83 0.5572 425.5261032 -425.8912276 -0.3651244
-1.67 0.8080 425.2587201 -425.8977856 -0.6390655
-1.50 1.1545 424.8710459 -425.9021395 -1.0310936
-1.33 1.6203 424.2818969 -425.8877468 -1.6058499
-1.17 2.2193 423.4810367 -425.9112460 -2.4302093
-1.00 2.9234 422.2891327 -425.8842603 -3.5951276
-0.83 3.6500 420.7046682 -425.9081270 -5.2034588
-0.67 4.2870 418.5053363 -425.8120919 -7.3067556
-0.50 4.7625 415.7033555 -426.4743379 -10.7709823
-0.33 5.0790 412.1305296 -427.3836241 -15.2530945
-0.17 5.2856 407.8106090 -426.4745320 -18.6639230
0.00 5.4266 402.6673740 -422.5364352 -19.8690613
0.17 5.5201 396.6900562 -415.4316377 -18.7415814
0.33 5.5589 389.8872516 -405.3306002 -15.4433487
0.50 5.4866 382.1989953 -393.3561924 -11.1571971
0.67 5.2214 373.7191571 -381.6744987 -7.9553416
0.83 4.6294 364.3888027 -370.3610065 -5.9722038
1.00 3.7213 354.4104653 -358.6377544 -4.2272891
1.17 2.7688 343.8077693 -346.6600060 -2.8522367
1.33 1.9685 332.8251908 -334.7212640 -1.8960732
1.50 1.3618 321.5046818 -322.7535090 -1.2488272
1.67 0.9301 309.9904022 -310.8058111 -0.8154089
1.83 0.6261 298.3337988 -298.8540831 -0.5202843
2.00 0.4179 286.5582684 -286.8886957 -0.3304272
2.17 0.2781 274.7586128 -274.9545964 -0.1959836
2.33 0.1867 262.8585157 -262.9734710 -0.1149553
2.50 0.1257 250.9987241 -251.0515164 -0.0527923
2.67 0.0846 239.0437683 -239.0633426 -0.0195743
2.83 0.0572 227.1508066 -227.1421452 0.0086614
3.00 0.0389 215.1818559 -215.1602835 0.0215724
3.17 0.0269 203.2582646 -203.2253991 0.0328656
3.33 0.0183 191.3021243 -191.2643775 0.0377468
3.50 0.0127 179.3420929 -179.3022418 0.0398511
3.67 0.0084 167.4156018 -167.3736433 0.0419585
3.83 0.0060 155.4146263 -155.3755821 0.0390441
4.00 0.0040 143.5246603 -143.4844121 0.0402482
4.17 0.0029 131.4845401 -131.4496366 0.0349035
4.33 0.0019 119.6275770 -119.5921816 0.0353954
4.50 0.0013 107.5583959 -107.5289105 0.0294854
4.67 0.0009 95.7215654 -95.6927345 0.0288309
4.83 0.0005 83.6407059 -83.6170533 0.0236527
5.00 0.0005 71.8046058 -71.7832342 0.0213716
5.17 0.0001 59.7335307 -59.7158868 0.0176439
5.33 0.0002 47.8765990 -47.8630074 0.0135915
5.50 -0.0000 54.8926856 -54.8722610 0.0204246
5.67 0.0001 93.5074822 -93.4687715 0.0387107
5.83 -0.0000 153.4932966 -153.4218227 0.0714739
6.00 0.0000 225.0064291 -224.9021769 0.1042522
-5.83 -0.0000265 426.2199770 -425.9966827 0.2232944
-5.67 0.0000341 426.2199723 -425.9992108 0.2207614
-5.50 0.0000786 426.2199628 -425.9971171 0.2228457
-5.33 0.0000743 426.2199424 -425.9985931 0.2213492
-5.17 0.0002537 426.2199070 -425.9978660 0.2220410
-5.00 0.0002356 426.2198371 -425.9977535 0.2220836
-4.83 0.0005917 426.2197241 -425.9986941 0.2210300
-4.67 0.0006872 426.2195262 -425.9969590 0.2225672
-4.50 0.0012216 426.2192149 -425.9993434 0.2198715
-4.33 0.0016218 426.2187205 -425.9964666 0.2222539
-4.17 0.0025780 426.2179684 -425.9995900 0.2183784
-4.00 0.0037400 426.2168200 -425.9964544 0.2203656
-3.83 0.0054977 426.2150903 -425.9993176 0.2157727
-3.67 0.0080708 426.2125076 -425.9969691 0.2155384
-3.50 0.0118045 426.2086742 -425.9985554 0.2101188
-3.33 0.0176049 426.2030035 -425.9979063 0.2050972
-3.17 0.0255678 426.1946098 -425.9974762 0.1971336
-3.00 0.0375134 426.1822447 -425.9990315 0.1832132
-2.83 0.0547257 426.1640667 -425.9963568 0.1677099
-2.67 0.0809630 426.1373838 -426.0000375 0.1373463
-2.50 0.1191886 426.0981433 -425.9955103 0.1026329
-2.33 0.1754624 426.0404060 -426.0006198 0.0397861
-2.17 0.2581097 425.9554451 -425.9952111 -0.0397660
-2.00 0.3803268 425.8304235 -426.0005493 -0.1701258
-1.83 0.5580624 425.6464053 -425.9956352 -0.3492299
-1.67 0.8090308 425.3759294 -425.9997197 -0.6237903
-1.50 1.1556224 424.9802425 -425.9968565 -1.0166140
-1.33 1.6213739 424.4059248 -425.9982595 -1.5923347
-1.17 2.2202330 423.5813897 -425.9991892 -2.4177995
-1.00 2.9238861 422.4152151 -425.9992229 -3.5840078
-0.83 3.6502395 420.8006184 -425.9942562 -5.1936377
-0.67 4.2871383 418.6277721 -425.9261470 -7.2983749
-0.50 4.7636307 415.7999920 -426.5639545 -10.7639625
-0.33 5.0819386 412.2442065 -427.4919649 -15.2477584
-0.17 5.2918384 407.9109563 -426.5715558 -18.6605995
0.00 5.4373132 402.7674992 -422.6363463 -19.8688471
0.17 5.5375948 396.7913022 -415.5373547 -18.7460525
0.33 5.5825219 389.9670934 -405.4224769 -15.4553834
0.50 5.5132322 382.2887836 -393.4700769 -11.1812932
0.67 5.2399649 373.7680662 -381.7451089 -7.9770426
0.83 4.6210141 364.4488310 -370.4153864 -5.9665554
1.00 3.6942894 354.4255417 -358.6283762 -4.2028345
1.17 2.7428725 343.8362739 -346.6705725 -2.8342986
1.33 1.9482340 332.8245476 -334.7128194 -1.8882718
1.50 1.3482408 321.5117235 -322.7578334 -1.2461099
1.67 0.9212632 309.9900413 -310.8062911 -0.8162498
1.83 0.6203304 298.3255795 -298.8485494 -0.5229700
2.00 0.4143631 286.5648306 -286.8990790 -0.3342483
2.17 0.2759347 274.7397255 -274.9400228 -0.2002974
2.33 0.1855824 262.8717133 -262.9911478 -0.1194345
2.50 0.1249288 250.9748897 -251.0321923 -0.0573026
2.67 0.0843104 239.0586633 -239.0825767 -0.0239134
2.83 0.0569296 227.1293498 -227.1249090 0.0044408
3.00 0.0388491 215.1911927 -215.1735710 0.0176217
3.17 0.0268781 203.2470035 -203.2179184 0.0290850
3.33 0.0183012 191.2986544 -191.2644201 0.0342343
3.50 0.0126644 179.3474605 -179.3109171 0.0365434
3.67 0.0084592 167.3943108 -167.3554269 0.0388838
3.83 0.0060662 155.4398379 -155.4036277 0.0362102
4.00 0.0040114 143.4844347 -143.4468308 0.0376039
4.17 0.0028866 131.5284018 -131.4958685 0.0325333
4.33 0.0018418 119.5719281 -119.5387481 0.0331800
4.50 0.0013286 107.6151635 -107.5875967 0.0275667
4.67 0.0009030 95.6581950 -95.6311465 0.0270486
4.83 0.0005634 83.7010872 -83.6789147 0.0221725
5.00 0.0004391 71.7438894 -71.7238599 0.0200295
5.17 0.0001629 59.7866279 -59.7700369 0.0165909
5.33 0.0002389 47.8293346 -47.8166379 0.0126967
5.50 -0.0000061 35.8720115 -35.8612182 0.0107932
5.67 0.0001264 23.9146818 -23.9092126 0.0054691
5.83 -0.0000609 11.9573393 -11.9526984 0.0046409
6.00 0.0000638 0.0000000 -0.0013988 -0.0013988

144
NEB/examples/ESM_example/reference/Al001+H_fcp2_4/Al001+H_fcp2.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 295.9978552 -295.9685859 0.0292692
-5.67 -0.0000 359.9838232 -359.9549173 0.0289060
-5.50 0.0001 405.7410278 -405.7080814 0.0329464
-5.33 0.0001 423.0872973 -423.0550366 0.0322607
-5.17 0.0002 423.1911855 -423.1582691 0.0329164
-5.00 0.0004 423.0758073 -423.0427721 0.0330352
-4.83 0.0004 423.1970486 -423.1651668 0.0318818
-4.67 0.0008 423.0749134 -423.0413733 0.0335400
-4.50 0.0010 423.1918814 -423.1611549 0.0307264
-4.33 0.0017 423.0835511 -423.0503157 0.0332354
-4.17 0.0023 423.1772257 -423.1479413 0.0292843
-4.00 0.0036 423.0982147 -423.0668364 0.0313783
-3.83 0.0051 423.1559864 -423.1291569 0.0268294
-3.67 0.0075 423.1133862 -423.0866793 0.0267070
-3.50 0.0111 423.1309542 -423.1094084 0.0215458
-3.33 0.0163 423.1219393 -423.1051806 0.0167586
-3.17 0.0240 423.1025615 -423.0931239 0.0094377
-3.00 0.0348 423.1145784 -423.1184141 -0.0038357
-2.83 0.0513 423.0654910 -423.0834922 -0.0180013
-2.67 0.0756 423.0773394 -423.1241005 -0.0467611
-2.50 0.1122 423.0029615 -423.0817642 -0.0788027
-2.33 0.1658 422.9839770 -423.1220548 -0.1380778
-2.17 0.2456 422.8746181 -423.0870866 -0.2124685
-2.00 0.3642 422.7783240 -423.1140674 -0.3357434
-1.83 0.5383 422.5914899 -423.0968980 -0.5054081
-1.67 0.7870 422.3359803 -423.1032682 -0.7672879
-1.50 1.1325 421.9633799 -423.1077858 -1.1444059
-1.33 1.6007 421.3927638 -423.0932631 -1.7004993
-1.17 2.2047 420.6131646 -423.1168486 -2.5036840
-1.00 2.9201 419.4450065 -423.0898313 -3.6448248
-0.83 3.6620 417.8843655 -423.1136624 -5.2292969
-0.67 4.3162 415.7073719 -423.0177450 -7.3103732
-0.50 4.7968 412.9230283 -423.6797729 -10.7567446
-0.33 5.0906 409.3632397 -424.5894011 -15.2261613
-0.17 5.2311 405.0549138 -423.6798100 -18.6248962
0.00 5.2614 399.9323312 -419.7424235 -19.8100923
0.17 5.2128 394.0013720 -412.6365980 -18.6352261
0.33 5.0944 387.2921294 -402.5371020 -15.2449726
0.50 4.8873 379.7685460 -390.5531277 -10.7845817
0.67 4.5640 371.5440379 -378.9074436 -7.3634057
0.83 4.1389 362.5671796 -367.9114384 -5.3442587
1.00 3.6596 353.0135613 -356.9188858 -3.9053245
1.17 3.1823 342.8448074 -345.8287707 -2.9839633
1.33 2.6391 332.2353510 -334.5106665 -2.2753155
1.50 1.9833 321.1895811 -322.7528856 -1.5633045
1.67 1.3773 309.8561833 -310.8103673 -0.9541841
1.83 0.9207 298.3115659 -298.8533685 -0.5418026
2.00 0.6016 286.6024784 -286.8892165 -0.2867381
2.17 0.3934 274.8402897 -274.9541321 -0.1138424
2.33 0.2560 262.9601024 -262.9738936 -0.0137912
2.50 0.1669 251.1088945 -251.0511431 0.0577514
2.67 0.1082 239.1566076 -239.0636546 0.0929530
2.83 0.0711 227.2620760 -227.1419059 0.1201701
3.00 0.0470 215.2898470 -215.1604410 0.1294060
3.17 0.0312 203.3613366 -203.2253293 0.1360073
3.33 0.0208 191.3998190 -191.2643572 0.1354618
3.50 0.0136 179.4340046 -179.3023508 0.1316538
3.67 0.0093 167.5013489 -167.3734507 0.1278982
3.83 0.0060 155.4945574 -155.3758498 0.1187076
4.00 0.0043 143.5980167 -143.4840811 0.1139355
4.17 0.0026 131.5522931 -131.4500166 0.1022765
4.33 0.0020 119.6885020 -119.5917688 0.0967332
4.50 0.0012 107.6139326 -107.5293386 0.0845940
4.67 0.0009 95.7701292 -95.6923088 0.0778204
4.83 0.0005 83.6839904 -83.6174589 0.0665315
5.00 0.0003 71.8409092 -71.7828647 0.0580445
5.17 0.0003 59.7645131 -59.7162057 0.0483075
5.33 0.0001 47.9007378 -47.8627510 0.0379867
5.50 0.0002 54.7842508 -54.7523729 0.0318779
5.67 -0.0001 93.0576450 -93.0320340 0.0256110
5.83 0.0001 152.5645395 -152.5376770 0.0268624
6.00 -0.0001 223.5296183 -223.5050117 0.0246066
-5.83 0.0000853 423.1483702 -423.0873615 0.0610086
-5.67 -0.0000207 423.1483677 -423.0899573 0.0584103
-5.50 0.0000900 423.1483641 -423.0878338 0.0605303
-5.33 0.0001276 423.1483483 -423.0892996 0.0590487
-5.17 0.0001646 423.1483132 -423.0886213 0.0596919
-5.00 0.0003763 423.1482496 -423.0884265 0.0598231
-4.83 0.0004216 423.1481322 -423.0894747 0.0586575
-4.67 0.0008491 423.1479430 -423.0876171 0.0603258
-4.50 0.0010154 423.1476297 -423.0901270 0.0575027
-4.33 0.0017203 423.1471511 -423.0871340 0.0600171
-4.17 0.0023314 423.1464128 -423.0903527 0.0560600
-4.00 0.0036167 423.1453062 -423.0871525 0.0581536
-3.83 0.0051449 423.1436441 -423.0900425 0.0536016
-3.67 0.0075510 423.1411813 -423.0877089 0.0534724
-3.50 0.0110984 423.1375470 -423.0892387 0.0483084
-3.33 0.0162692 423.1321918 -423.0886836 0.0435082
-3.17 0.0239865 423.1243095 -423.0881295 0.0361799
-3.00 0.0348199 423.1127140 -423.0898279 0.0228861
-2.83 0.0513423 423.0957074 -423.0870046 0.0087028
-2.67 0.0756210 423.0707367 -423.0908246 -0.0200878
-2.50 0.1122719 423.0340164 -423.0861825 -0.0521660
-2.33 0.1658662 422.9798784 -423.0913686 -0.1114902
-2.17 0.2457862 422.8999844 -423.0859333 -0.1859488
-2.00 0.3644032 422.7819319 -423.0912401 -0.3093082
-1.83 0.5385928 422.6073229 -423.0864186 -0.4790956
-1.67 0.7873340 422.3492208 -423.0903514 -0.7411306
-1.50 1.1330474 421.9692200 -423.0876910 -1.1184709
-1.33 1.6014107 421.4139974 -423.0888543 -1.6748570
-1.17 2.2056234 420.6115905 -423.0900402 -2.4784497
-1.00 2.9212452 419.4696881 -423.0898269 -3.6201387
-0.83 3.6634081 417.8797265 -423.0850673 -5.2053408
-0.67 4.3177143 415.7294616 -423.0168259 -7.2873643
-0.50 4.7982746 412.9197520 -423.6546516 -10.7348996
-0.33 5.0918585 409.3770906 -424.5828021 -15.2057115
-0.17 5.2319609 405.0560322 -423.6620423 -18.6060101
0.00 5.2618223 399.9345392 -419.7274645 -19.7929253
0.17 5.2125076 394.0076324 -412.6274482 -18.6198159
0.33 5.0931236 387.2827501 -402.5140366 -15.2312865
0.50 4.8848248 379.7784335 -390.5508443 -10.7724108
0.67 4.5601591 371.5270102 -378.8793808 -7.3523706
0.83 4.1337713 362.5780222 -367.9117950 -5.3337728
1.00 3.6539291 352.9962185 -356.8906141 -3.8943956
1.17 3.1777022 342.8542668 -345.8282276 -2.9739608
1.33 2.6386201 332.2261052 -334.4957596 -2.2696544
1.50 1.9863568 321.1952092 -322.7563691 -1.5611599
1.67 1.3805656 309.8592165 -310.8109840 -0.9517675
1.83 0.9233608 298.3096629 -298.8478834 -0.5382205
2.00 0.6033495 286.6168534 -286.8995296 -0.2826762
2.17 0.3945730 274.8301347 -274.9396474 -0.1095127
2.33 0.2567643 262.9820614 -262.9914678 -0.0094064
2.50 0.1673108 251.0940153 -251.0319284 0.0620868
2.67 0.1084689 239.1799478 -239.0827811 0.0971667
2.83 0.0712847 227.2489759 -227.1247653 0.1242107
3.00 0.0470754 215.3069188 -215.1736559 0.1332629
3.17 0.0312316 203.3575401 -203.2178875 0.1396526
3.33 0.0208068 191.4033061 -191.2644045 0.1389016
3.50 0.0136395 179.4458440 -179.3109697 0.1348743
3.67 0.0093382 167.4862520 -167.3553479 0.1309040
3.83 0.0060430 155.5252201 -155.4037218 0.1214983
4.00 0.0043087 143.5632379 -143.4467325 0.1165055
4.17 0.0026427 131.6005990 -131.4959612 0.1046378
4.33 0.0019630 119.6375385 -119.5386693 0.0988693
4.50 0.0011695 107.6741820 -107.5876554 0.0865266
4.67 0.0008843 95.7106373 -95.6311118 0.0795255
4.83 0.0005397 83.7469593 -83.6789239 0.0680354
5.00 0.0003214 71.7831966 -71.7238752 0.0593214
5.17 0.0002719 59.8193819 -59.7700001 0.0493818
5.33 0.0000517 47.8555292 -47.8166915 0.0388377
5.50 0.0001690 35.8916620 -35.8611539 0.0305082
5.67 -0.0000711 23.9277763 -23.9092811 0.0184952
5.83 0.0001146 11.9638930 -11.9526327 0.0112603
6.00 -0.0000845 -0.0000000 -0.0014557 -0.0014557

144
NEB/examples/ESM_example/reference/Al001+H_fcp2_5/Al001+H_fcp2.esm1
View File

@ -1,73 +1,73 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-5.83 0.0001 294.7083631 -294.7111044 -0.0027414
-5.67 -0.0001 358.3878061 -358.4030325 -0.0152264
-5.50 0.0002 403.9281401 -403.9475179 -0.0193778
-5.33 0.0001 421.1927122 -421.2158412 -0.0231290
-5.17 0.0002 421.2961342 -421.3185904 -0.0224563
-5.00 0.0003 421.1812460 -421.2036295 -0.0223835
-4.83 0.0005 421.3019261 -421.3254622 -0.0235361
-4.67 0.0009 421.1803102 -421.2022296 -0.0219194
-4.50 0.0011 421.2967146 -421.3214771 -0.0247625
-4.33 0.0018 421.1888364 -421.2111223 -0.0222859
-4.17 0.0024 421.2820288 -421.3083320 -0.0263032
-4.00 0.0037 421.2033281 -421.2275609 -0.0242328
-3.83 0.0051 421.2607559 -421.2896376 -0.0288818
-3.67 0.0076 421.2182887 -421.2473117 -0.0290231
-3.50 0.0109 421.2356854 -421.2699772 -0.0342918
-3.33 0.0161 421.2266588 -421.2657341 -0.0390753
-3.17 0.0235 421.2073080 -421.2537582 -0.0464502
-3.00 0.0341 421.2192783 -421.2789189 -0.0596406
-2.83 0.0501 421.1704894 -421.2441565 -0.0736671
-2.67 0.0738 421.1825190 -421.2845946 -0.1020756
-2.50 0.1096 421.1089311 -421.2424207 -0.1334896
-2.33 0.1618 421.0908147 -421.2825728 -0.1917582
-2.17 0.2400 420.9832345 -421.2477065 -0.2644720
-2.00 0.3565 420.8893412 -421.2746306 -0.3852894
-1.83 0.5287 420.7062490 -421.2574688 -0.5512198
-1.67 0.7750 420.4558774 -421.2638795 -0.8080021
-1.50 1.1191 420.0902256 -421.2683143 -1.1780887
-1.33 1.5871 419.5286929 -421.2539069 -1.7252139
-1.17 2.1945 418.7600540 -421.2773577 -2.5173037
-1.00 2.9176 417.6045708 -421.2504791 -3.6459083
-0.83 3.6724 416.0566729 -421.2741839 -5.2175110
-0.67 4.3435 413.8910300 -421.1783643 -7.2873343
-0.50 4.8404 411.1136213 -421.8403376 -10.7267163
-0.33 5.1404 407.5544135 -422.7499649 -15.1955514
-0.17 5.2643 403.2391845 -421.8404392 -18.6012547
0.00 5.2474 398.1050860 -417.9029168 -19.7978307
0.17 5.1256 392.1651038 -410.7973017 -18.6321979
0.33 4.9297 385.4601783 -400.6975158 -15.2373375
0.50 4.6572 377.9661261 -388.7139259 -10.7477998
0.67 4.2763 369.8060999 -377.0677104 -7.2616106
0.83 3.7856 360.9382020 -366.0725296 -5.1343276
1.00 3.2544 351.5472655 -355.0720080 -3.5247425
1.17 2.7877 341.6027951 -344.0107619 -2.4079669
1.33 2.4323 331.2756119 -333.0042097 -1.7285978
1.50 2.1702 320.5410274 -321.9255276 -1.3845002
1.67 1.8561 309.4914920 -310.5949106 -1.1034186
1.83 1.4015 298.1613705 -298.8534155 -0.6920450
2.00 0.9586 286.5946939 -286.8933186 -0.2986248
2.17 0.6291 274.9199420 -274.9538100 -0.0338680
2.33 0.4041 263.0908636 -262.9740602 0.1168034
2.50 0.2616 251.2673214 -251.0509960 0.2163254
2.67 0.1677 239.3282921 -239.0638009 0.2644912
2.83 0.1073 227.4374096 -227.1417645 0.2956451
3.00 0.0682 215.4634846 -215.1605676 0.3029170
3.17 0.0444 203.5296887 -203.2252283 0.3044604
3.33 0.0288 191.5609727 -191.2644222 0.2965505
3.50 0.0186 179.5866773 -179.3023302 0.2843471
3.67 0.0121 167.6446413 -167.3734208 0.2712206
3.83 0.0077 155.6283291 -155.3759331 0.2523960
4.00 0.0053 143.7215390 -143.4839445 0.2375945
4.17 0.0032 131.6660413 -131.4502028 0.2158385
4.33 0.0023 119.7915918 -119.5915397 0.2000521
4.50 0.0013 107.7072300 -107.5296008 0.1776292
4.67 0.0011 95.8525919 -95.6920253 0.1605665
4.83 0.0005 83.7566730 -83.6177501 0.1389229
5.00 0.0004 71.9027171 -71.7825802 0.1201368
5.17 0.0002 59.8164894 -59.7164692 0.1000202
5.33 0.0001 47.9419150 -47.8625220 0.0793931
5.50 0.0001 54.7346948 -54.6735181 0.0611767
5.67 -0.0000 92.7847536 -92.7444974 0.0402562
5.83 0.0001 151.9812545 -151.9557379 0.0255166
6.00 -0.0001 222.5925800 -222.5853016 0.0072784
-5.83 0.0001275 421.2417449 -421.2621260 -0.0203811
-5.67 -0.0000520 421.2417350 -421.2647432 -0.0230082
-5.50 0.0001627 421.2417252 -421.2625876 -0.0208624
-5.33 0.0000866 421.2416965 -421.2640929 -0.0223965
-5.17 0.0002490 421.2416498 -421.2633715 -0.0217216
-5.00 0.0003467 421.2415667 -421.2632194 -0.0216527
-4.83 0.0005023 421.2414297 -421.2642292 -0.0227996
-4.67 0.0008541 421.2412123 -421.2624022 -0.0211899
-4.50 0.0010749 421.2408674 -421.2648922 -0.0240248
-4.33 0.0017604 421.2403495 -421.2619066 -0.0215571
-4.17 0.0023564 421.2395657 -421.2651311 -0.0255654
-4.00 0.0036935 421.2384084 -421.2619124 -0.0235040
-3.83 0.0051157 421.2366869 -421.2648320 -0.0281452
-3.67 0.0075694 421.2341659 -421.2624601 -0.0282943
-3.50 0.0109219 421.2304752 -421.2640334 -0.0335581
-3.33 0.0161155 421.2250861 -421.2634337 -0.0383476
-3.17 0.0235214 421.2171994 -421.2629213 -0.0457219
-3.00 0.0341230 421.2056683 -421.2645849 -0.0589166
-2.83 0.0500924 421.1888383 -421.2617857 -0.0729475
-2.67 0.0738093 421.1642349 -421.2655951 -0.1013602
-2.50 0.1095763 421.1281640 -421.2609484 -0.1327844
-2.33 0.1618279 421.0750946 -421.2661548 -0.1910603
-2.17 0.2400685 420.9968919 -421.2606842 -0.2637924
-2.00 0.3565803 420.8814135 -421.2660391 -0.3846256
-1.83 0.5287623 420.7105745 -421.2611603 -0.5505857
-1.67 0.7751024 420.4577565 -421.2651551 -0.8073987
-1.50 1.1191375 420.0849033 -421.2624334 -1.1775301
-1.33 1.5871774 419.5389454 -421.2636514 -1.7247060
-1.17 2.1946146 418.7479367 -421.2647955 -2.5168588
-1.00 2.9176267 417.6190681 -421.2646052 -3.6455371
-0.83 3.6724483 416.0426253 -421.2598466 -5.2172213
-0.67 4.3435219 413.9044395 -421.1915757 -7.2871362
-0.50 4.8403899 411.1028564 -421.8294625 -10.7266061
-0.33 5.1403437 407.5619906 -422.7575183 -15.1955277
-0.17 5.2641118 403.2355916 -421.8368878 -18.6012961
0.00 5.2472614 398.1042247 -417.9021459 -19.7979212
0.17 5.1254707 392.1700206 -410.8023295 -18.6323089
0.33 4.9296411 385.4512240 -400.6886770 -15.2374531
0.50 4.6571537 377.9778794 -388.7257846 -10.7479052
0.67 4.2762776 369.7922018 -377.0539045 -7.2617027
0.83 3.7856797 360.9526048 -366.0870154 -5.1344106
1.00 3.2544919 351.5333808 -355.0582010 -3.5248203
1.17 2.7876840 341.6145036 -344.0225533 -2.4080497
1.33 2.4322795 331.2669512 -332.9956351 -1.7286839
1.50 2.1701656 320.5453320 -321.9299259 -1.3845939
1.67 1.8560686 309.4918072 -310.5953159 -1.1035087
1.83 1.4014621 298.1558493 -298.8479793 -0.6921300
2.00 0.9586034 286.6048788 -286.9035741 -0.2986953
2.17 0.6291206 274.9054682 -274.9393942 -0.0339261
2.33 0.4040941 263.1083145 -262.9915558 0.1167587
2.50 0.2616048 251.2481572 -251.0318650 0.2162922
2.67 0.1677134 239.3473104 -239.0828450 0.2644654
2.83 0.1073468 227.4203260 -227.1246974 0.2956286
3.00 0.0682303 215.4766282 -215.1737256 0.3029026
3.17 0.0444203 203.5222729 -203.2178193 0.3044536
3.33 0.0288386 191.5610105 -191.2644678 0.2965427
3.50 0.0186075 179.5952595 -179.3109143 0.2843451
3.67 0.0120657 167.6266097 -167.3553930 0.2712168
3.83 0.0077323 155.6560844 -155.4036886 0.2523958
4.00 0.0053360 143.6843465 -143.4467531 0.2375934
4.17 0.0032437 131.7117911 -131.4959530 0.2158381
4.33 0.0023327 119.7387193 -119.5386661 0.2000532
4.50 0.0012879 107.7652959 -107.5876683 0.1776276
4.67 0.0010671 95.7916607 -95.6310912 0.1605694
4.83 0.0005338 83.8178694 -83.6789495 0.1389199
5.00 0.0004320 71.8439882 -71.7238472 0.1201410
5.17 0.0002163 59.8700438 -59.7700277 0.1000161
5.33 0.0001223 47.8960642 -47.8166665 0.0793977
5.50 0.0001371 35.9220640 -35.8611741 0.0608899
5.67 -0.0000369 23.9480467 -23.9092671 0.0387796
5.83 0.0001159 11.9740285 -11.9526395 0.0213891
6.00 -0.0000887 -0.0000000 -0.0014563 -0.0014563

26
NEB/examples/ESM_example/reference/Al001+H_pbc.axsf
View File

@ -6,36 +6,36 @@
0.0000000000 0.0000000000 12.0000047284
PRIMCOORD 1
5 1
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0004068264
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 0.0000000000 -0.0004058498
PRIMCOORD 2
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 0.7395885192 0.7395885192 1.3188285491 0.0000000000 0.0000000000 0.0001643194
H 0.7365149826 0.7365149826 1.3199086740 0.0000000000 0.0000000000 0.0005089768
PRIMCOORD 3
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 1.4317256020 1.4317256020 0.8106562787 0.0000000000 0.0000000000 -0.0014102573
H 1.4317251349 1.4317251349 0.8140937791 -0.0000000000 -0.0000000000 -0.0015860888
PRIMCOORD 4
5 1
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.1238625509 2.1238625509 1.3188285215 -0.0000000000 -0.0000000000 0.0001643140
H 2.1269365609 2.1269365609 1.3199088793 -0.0000000000 -0.0000000000 0.0005090134
PRIMCOORD 5
5 1
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 0.0000000000 -0.0004064807
Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 -0.0000000000 -0.0004073392

6
NEB/examples/ESM_example/reference/Al001+H_pbc.crd
View File

@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr)
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 1.3976197523 1.3976197523 2.4922247740
H 1.3918116100 1.3918116100 2.4942659143
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 2.7055692853 2.7055692853 1.5319183547
H 2.7055684025 2.7055684025 1.5384142890
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000
Al 5.4111384300 0.0000000000 0.0000000000
Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
H 4.0135185652 4.0135185652 2.4922247218
H 4.0193276022 4.0193276022 2.4942663022
LAST_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000

10
NEB/examples/ESM_example/reference/Al001+H_pbc.dat
View File

@ -1,5 +1,5 @@
0.0000000000 0.0000000000 0.0110703086
0.2492088191 -0.0630799674 0.0230905549
0.5000000105 0.0312765004 0.0383750535
0.7507911608 -0.0630799727 0.0230896670
1.0000000000 -0.0000000718 0.0110609022
0.0000000000 0.0000000000 0.0110437348
0.2483832694 -0.0627976290 0.0483851621
0.4999998776 0.0314196311 0.0431596708
0.7516168717 -0.0627975851 0.0483927277
1.0000000000 0.0000000536 0.0110842635

4
NEB/examples/ESM_example/reference/Al001+H_pbc.in
View File

@ -11,8 +11,8 @@ END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_pbc'
outdir = '/home/pietro/espresso-svn/tempdir/',
pseudo_dir = '/home/pietro/espresso-svn/pseudo/',
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
/
&SYSTEM
ibrav = 0,

500
NEB/examples/ESM_example/reference/Al001+H_pbc.int
View File

@ -1,251 +1,251 @@
0.0000000000 0.0000000000
0.0040000000 -0.0000487256
0.0080000000 -0.0001927834
0.0120000000 -0.0004289949
0.0160000000 -0.0007541816
0.0200000000 -0.0011651653
0.0240000000 -0.0016587672
0.0280000000 -0.0022318091
0.0320000000 -0.0028811124
0.0360000000 -0.0036034987
0.0400000000 -0.0043957895
0.0440000000 -0.0052548064
0.0480000000 -0.0061773709
0.0520000000 -0.0071603046
0.0560000000 -0.0082004290
0.0600000000 -0.0092945656
0.0640000000 -0.0104395360
0.0680000000 -0.0116321617
0.0720000000 -0.0128692643
0.0760000000 -0.0141476653
0.0800000000 -0.0154641862
0.0840000000 -0.0168156486
0.0880000000 -0.0181988741
0.0920000000 -0.0196106842
0.0960000000 -0.0210479003
0.1000000000 -0.0225073441
0.1040000000 -0.0239858372
0.1080000000 -0.0254802010
0.1120000000 -0.0269872570
0.1160000000 -0.0285038269
0.1200000000 -0.0300267322
0.1240000000 -0.0315527944
0.1280000000 -0.0330788350
0.1320000000 -0.0346016757
0.1360000000 -0.0361181379
0.1400000000 -0.0376250431
0.1440000000 -0.0391192130
0.1480000000 -0.0405974691
0.1520000000 -0.0420566328
0.1560000000 -0.0434935259
0.1600000000 -0.0449049697
0.1640000000 -0.0462877858
0.1680000000 -0.0476387959
0.1720000000 -0.0489548213
0.1760000000 -0.0502326837
0.1800000000 -0.0514692047
0.1840000000 -0.0526612056
0.1880000000 -0.0538055082
0.1920000000 -0.0548989339
0.1960000000 -0.0559383043
0.2000000000 -0.0569204408
0.2040000000 -0.0578421652
0.2080000000 -0.0587002988
0.2120000000 -0.0594916633
0.2160000000 -0.0602130802
0.2200000000 -0.0608613710
0.2240000000 -0.0614333572
0.2280000000 -0.0619258605
0.2320000000 -0.0623357023
0.2360000000 -0.0626597042
0.2400000000 -0.0628946878
0.2440000000 -0.0630374745
0.2480000000 -0.0630848860
0.2520000000 -0.0630238318
0.2560000000 -0.0628259028
0.2600000000 -0.0624936686
0.2640000000 -0.0620316756
0.2680000000 -0.0614444700
0.2720000000 -0.0607365983
0.2760000000 -0.0599126067
0.2800000000 -0.0589770416
0.2840000000 -0.0579344493
0.2880000000 -0.0567893762
0.2920000000 -0.0555463686
0.2960000000 -0.0542099728
0.3000000000 -0.0527847352
0.3040000000 -0.0512752021
0.3080000000 -0.0496859198
0.3120000000 -0.0480214346
0.3160000000 -0.0462862930
0.3200000000 -0.0444850412
0.3240000000 -0.0426222256
0.3280000000 -0.0407023925
0.3320000000 -0.0387300882
0.3360000000 -0.0367098590
0.3400000000 -0.0346462514
0.3440000000 -0.0325438117
0.3480000000 -0.0304070861
0.3520000000 -0.0282406210
0.3560000000 -0.0260489627
0.3600000000 -0.0238366577
0.3640000000 -0.0216082521
0.3680000000 -0.0193682924
0.3720000000 -0.0171213248
0.3760000000 -0.0148718958
0.3800000000 -0.0126245517
0.3840000000 -0.0103838387
0.3880000000 -0.0081543032
0.3920000000 -0.0059404916
0.3960000000 -0.0037469502
0.4000000000 -0.0015782252
0.4040000000 0.0005611368
0.4080000000 0.0026665897
0.4120000000 0.0047335870
0.4160000000 0.0067575825
0.4200000000 0.0087340298
0.4240000000 0.0106583826
0.4280000000 0.0125260945
0.4320000000 0.0143326192
0.4360000000 0.0160734104
0.4400000000 0.0177439217
0.4440000000 0.0193396068
0.4480000000 0.0208559194
0.4520000000 0.0222883131
0.4560000000 0.0236322416
0.4600000000 0.0248831586
0.4640000000 0.0260365177
0.4680000000 0.0270877726
0.4720000000 0.0280323770
0.4760000000 0.0288657845
0.4800000000 0.0295834488
0.4840000000 0.0301808235
0.4880000000 0.0306533624
0.4920000000 0.0309965191
0.4960000000 0.0312057472
0.5000000000 0.0312765004
0.5040000000 0.0312057478
0.5080000000 0.0309965203
0.5120000000 0.0306533641
0.5160000000 0.0301808255
0.5200000000 0.0295834511
0.5240000000 0.0288657869
0.5280000000 0.0280323795
0.5320000000 0.0270877752
0.5360000000 0.0260365202
0.5400000000 0.0248831609
0.5440000000 0.0236322437
0.5480000000 0.0222883149
0.5520000000 0.0208559209
0.5560000000 0.0193396079
0.5600000000 0.0177439223
0.5640000000 0.0160734105
0.5680000000 0.0143326188
0.5720000000 0.0125260935
0.5760000000 0.0106583810
0.5800000000 0.0087340276
0.5840000000 0.0067575796
0.5880000000 0.0047335834
0.5920000000 0.0026665853
0.5960000000 0.0005611317
0.6000000000 -0.0015782311
0.6040000000 -0.0037469568
0.6080000000 -0.0059404990
0.6120000000 -0.0081543114
0.6160000000 -0.0103838476
0.6200000000 -0.0126245614
0.6240000000 -0.0148719063
0.6280000000 -0.0171213361
0.6320000000 -0.0193683043
0.6360000000 -0.0216082647
0.6400000000 -0.0238366709
0.6440000000 -0.0260489767
0.6480000000 -0.0282406355
0.6520000000 -0.0304071012
0.6560000000 -0.0325438273
0.6600000000 -0.0346462675
0.6640000000 -0.0367098756
0.6680000000 -0.0387301050
0.6720000000 -0.0407024096
0.6760000000 -0.0426222430
0.6800000000 -0.0444850588
0.6840000000 -0.0462863107
0.6880000000 -0.0480214524
0.6920000000 -0.0496859375
0.6960000000 -0.0512752197
0.7000000000 -0.0527847526
0.7040000000 -0.0542099899
0.7080000000 -0.0555463853
0.7120000000 -0.0567893924
0.7160000000 -0.0579344649
0.7200000000 -0.0589770565
0.7240000000 -0.0599126207
0.7280000000 -0.0607366114
0.7320000000 -0.0614444821
0.7360000000 -0.0620316864
0.7400000000 -0.0624936782
0.7440000000 -0.0628259110
0.7480000000 -0.0630238384
0.7520000000 -0.0630848910
0.7560000000 -0.0630374782
0.7600000000 -0.0628946902
0.7640000000 -0.0626597057
0.7680000000 -0.0623357030
0.7720000000 -0.0619258605
0.7760000000 -0.0614333568
0.7800000000 -0.0608613703
0.7840000000 -0.0602130793
0.7880000000 -0.0594916625
0.7920000000 -0.0587002982
0.7960000000 -0.0578421648
0.8000000000 -0.0569204410
0.8040000000 -0.0559383050
0.8080000000 -0.0548989353
0.8120000000 -0.0538055104
0.8160000000 -0.0526612088
0.8200000000 -0.0514692089
0.8240000000 -0.0502326891
0.8280000000 -0.0489548280
0.8320000000 -0.0476388038
0.8360000000 -0.0462877952
0.8400000000 -0.0449049806
0.8440000000 -0.0434935383
0.8480000000 -0.0420566470
0.8520000000 -0.0405974849
0.8560000000 -0.0391192306
0.8600000000 -0.0376250625
0.8640000000 -0.0361181591
0.8680000000 -0.0346016989
0.8720000000 -0.0330788602
0.8760000000 -0.0315528215
0.8800000000 -0.0300267613
0.8840000000 -0.0285038580
0.8880000000 -0.0269872902
0.8920000000 -0.0254802361
0.8960000000 -0.0239858744
0.9000000000 -0.0225073834
0.9040000000 -0.0210479415
0.9080000000 -0.0196107274
0.9120000000 -0.0181989193
0.9160000000 -0.0168156958
0.9200000000 -0.0154642353
0.9240000000 -0.0141477162
0.9280000000 -0.0128693171
0.9320000000 -0.0116322163
0.9360000000 -0.0104395923
0.9400000000 -0.0092946236
0.9440000000 -0.0082004886
0.9480000000 -0.0071603657
0.9520000000 -0.0061774335
0.9560000000 -0.0052548704
0.9600000000 -0.0043958547
0.9640000000 -0.0036035651
0.9680000000 -0.0028811799
0.9720000000 -0.0022318775
0.9760000000 -0.0016588365
0.9800000000 -0.0011652353
0.9840000000 -0.0007542523
0.9880000000 -0.0004290660
0.9920000000 -0.0001928549
0.9960000000 -0.0000487973
1.0000000000 -0.0000000718
0.0040000000 -0.0000498610
0.0080000000 -0.0001972459
0.0120000000 -0.0004388573
0.0160000000 -0.0007713981
0.0200000000 -0.0011915708
0.0240000000 -0.0016960784
0.0280000000 -0.0022816235
0.0320000000 -0.0029449089
0.0360000000 -0.0036826372
0.0400000000 -0.0044915113
0.0440000000 -0.0053682338
0.0480000000 -0.0063095075
0.0520000000 -0.0073120351
0.0560000000 -0.0083725194
0.0600000000 -0.0094876630
0.0640000000 -0.0106541688
0.0680000000 -0.0118687395
0.0720000000 -0.0131280777
0.0760000000 -0.0144288863
0.0800000000 -0.0157678680
0.0840000000 -0.0171417254
0.0880000000 -0.0185471614
0.0920000000 -0.0199808786
0.0960000000 -0.0214395798
0.1000000000 -0.0229199678
0.1040000000 -0.0244187453
0.1080000000 -0.0259326149
0.1120000000 -0.0274582795
0.1160000000 -0.0289924418
0.1200000000 -0.0305318044
0.1240000000 -0.0320730702
0.1280000000 -0.0336129419
0.1320000000 -0.0351481222
0.1360000000 -0.0366753139
0.1400000000 -0.0381912196
0.1440000000 -0.0396925421
0.1480000000 -0.0411759842
0.1520000000 -0.0426382485
0.1560000000 -0.0440760379
0.1600000000 -0.0454860550
0.1640000000 -0.0468650027
0.1680000000 -0.0482095835
0.1720000000 -0.0495165003
0.1760000000 -0.0507824557
0.1800000000 -0.0520041526
0.1840000000 -0.0531782937
0.1880000000 -0.0543015816
0.1920000000 -0.0553707192
0.1960000000 -0.0563824091
0.2000000000 -0.0573333542
0.2040000000 -0.0582202570
0.2080000000 -0.0590398204
0.2120000000 -0.0597887471
0.2160000000 -0.0604637399
0.2200000000 -0.0610615014
0.2240000000 -0.0615787344
0.2280000000 -0.0620121417
0.2320000000 -0.0623584259
0.2360000000 -0.0626142898
0.2400000000 -0.0627764361
0.2440000000 -0.0628415677
0.2480000000 -0.0628063871
0.2520000000 -0.0626551331
0.2560000000 -0.0623712702
0.2600000000 -0.0619590429
0.2640000000 -0.0614228473
0.2680000000 -0.0607670795
0.2720000000 -0.0599961356
0.2760000000 -0.0591144119
0.2800000000 -0.0581263043
0.2840000000 -0.0570362092
0.2880000000 -0.0558485225
0.2920000000 -0.0545676405
0.2960000000 -0.0531979593
0.3000000000 -0.0517438750
0.3040000000 -0.0502097838
0.3080000000 -0.0486000818
0.3120000000 -0.0469191650
0.3160000000 -0.0451714298
0.3200000000 -0.0433612722
0.3240000000 -0.0414930883
0.3280000000 -0.0395712743
0.3320000000 -0.0376002263
0.3360000000 -0.0355843404
0.3400000000 -0.0335280129
0.3440000000 -0.0314356398
0.3480000000 -0.0293116173
0.3520000000 -0.0271603414
0.3560000000 -0.0249862084
0.3600000000 -0.0227936144
0.3640000000 -0.0205869555
0.3680000000 -0.0183706279
0.3720000000 -0.0161490276
0.3760000000 -0.0139265509
0.3800000000 -0.0117075939
0.3840000000 -0.0094965526
0.3880000000 -0.0072978233
0.3920000000 -0.0051158021
0.3960000000 -0.0029548851
0.4000000000 -0.0008194684
0.4040000000 0.0012860517
0.4080000000 0.0033572792
0.4120000000 0.0053898180
0.4160000000 0.0073792719
0.4200000000 0.0093212447
0.4240000000 0.0112113403
0.4280000000 0.0130451627
0.4320000000 0.0148183155
0.4360000000 0.0165264028
0.4400000000 0.0181650284
0.4440000000 0.0197297961
0.4480000000 0.0212163098
0.4520000000 0.0226201733
0.4560000000 0.0239369906
0.4600000000 0.0251623655
0.4640000000 0.0262919018
0.4680000000 0.0273212034
0.4720000000 0.0282458742
0.4760000000 0.0290615180
0.4800000000 0.0297637388
0.4840000000 0.0303481402
0.4880000000 0.0308103264
0.4920000000 0.0311459010
0.4960000000 0.0313504679
0.5000000000 0.0314196311
0.5040000000 0.0313504602
0.5080000000 0.0311458864
0.5120000000 0.0308103059
0.5160000000 0.0303481148
0.5200000000 0.0297637091
0.5240000000 0.0290614849
0.5280000000 0.0282458385
0.5320000000 0.0273211658
0.5360000000 0.0262918630
0.5400000000 0.0251623262
0.5440000000 0.0239369515
0.5480000000 0.0226201349
0.5520000000 0.0212162727
0.5560000000 0.0197297609
0.5600000000 0.0181649955
0.5640000000 0.0165263728
0.5680000000 0.0148182888
0.5720000000 0.0130451397
0.5760000000 0.0112113214
0.5800000000 0.0093212302
0.5840000000 0.0073792622
0.5880000000 0.0053898134
0.5920000000 0.0033572799
0.5960000000 0.0012860579
0.6000000000 -0.0008194566
0.6040000000 -0.0029548674
0.6080000000 -0.0051157784
0.6120000000 -0.0072977936
0.6160000000 -0.0094965168
0.6200000000 -0.0117075519
0.6240000000 -0.0139265028
0.6280000000 -0.0161489734
0.6320000000 -0.0183705676
0.6360000000 -0.0205868893
0.6400000000 -0.0227935424
0.6440000000 -0.0249861308
0.6480000000 -0.0271602584
0.6520000000 -0.0293115291
0.6560000000 -0.0314355467
0.6600000000 -0.0335279152
0.6640000000 -0.0355842385
0.6680000000 -0.0376001204
0.6720000000 -0.0395711649
0.6760000000 -0.0414929758
0.6800000000 -0.0433611571
0.6840000000 -0.0451713126
0.6880000000 -0.0469190462
0.6920000000 -0.0485999619
0.6960000000 -0.0502096635
0.7000000000 -0.0517437549
0.7040000000 -0.0531978400
0.7080000000 -0.0545675228
0.7120000000 -0.0558484070
0.7160000000 -0.0570360967
0.7200000000 -0.0581261956
0.7240000000 -0.0591143078
0.7280000000 -0.0599960370
0.7320000000 -0.0607669872
0.7360000000 -0.0614227623
0.7400000000 -0.0619589661
0.7440000000 -0.0623712026
0.7480000000 -0.0626550757
0.7520000000 -0.0628063408
0.7560000000 -0.0628415315
0.7600000000 -0.0627764094
0.7640000000 -0.0626142719
0.7680000000 -0.0623584161
0.7720000000 -0.0620121395
0.7760000000 -0.0615787392
0.7800000000 -0.0610615125
0.7840000000 -0.0604637568
0.7880000000 -0.0597887693
0.7920000000 -0.0590398473
0.7960000000 -0.0582202880
0.8000000000 -0.0573333888
0.8040000000 -0.0563824470
0.8080000000 -0.0553707598
0.8120000000 -0.0543016245
0.8160000000 -0.0531783384
0.8200000000 -0.0520041987
0.8240000000 -0.0507825029
0.8280000000 -0.0495165480
0.8320000000 -0.0482096315
0.8360000000 -0.0468650505
0.8400000000 -0.0454861025
0.8440000000 -0.0440760846
0.8480000000 -0.0426382942
0.8520000000 -0.0411760285
0.8560000000 -0.0396925848
0.8600000000 -0.0381912604
0.8640000000 -0.0366753526
0.8680000000 -0.0351481586
0.8720000000 -0.0336129758
0.8760000000 -0.0320731014
0.8800000000 -0.0305318327
0.8840000000 -0.0289924670
0.8880000000 -0.0274583016
0.8920000000 -0.0259326337
0.8960000000 -0.0244187607
0.9000000000 -0.0229199798
0.9040000000 -0.0214395883
0.9080000000 -0.0199808835
0.9120000000 -0.0185471626
0.9160000000 -0.0171417230
0.9200000000 -0.0157678619
0.9240000000 -0.0144288766
0.9280000000 -0.0131280645
0.9320000000 -0.0118687227
0.9360000000 -0.0106541485
0.9400000000 -0.0094876393
0.9440000000 -0.0083724923
0.9480000000 -0.0073120049
0.9520000000 -0.0063094742
0.9560000000 -0.0053681976
0.9600000000 -0.0044914724
0.9640000000 -0.0036825957
0.9680000000 -0.0029448650
0.9720000000 -0.0022815775
0.9760000000 -0.0016960305
0.9800000000 -0.0011915213
0.9840000000 -0.0007713471
0.9880000000 -0.0004388052
0.9920000000 -0.0001971930
0.9960000000 -0.0000498076
1.0000000000 0.0000000536

1133
NEB/examples/ESM_example/reference/Al001+H_pbc.out
View File

File diff suppressed because it is too large Load Diff

38
NEB/examples/ESM_example/reference/Al001+H_pbc.path
View File

@ -1,42 +1,42 @@
RESTART INFORMATION
37
36
50
0
NUMBER OF IMAGES
5
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-25.3318804959
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000215283244 0 0 1
-25.3318804992
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 0 0 0
5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0
0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0 0 0
0.000000000000 0.000000000000 3.110553670000 0.000000000000 -0.000000000000 0.000214766467 0 0 1
Image: 2
-25.3341986421
-25.3341882697
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
1.397619752281 1.397619752281 2.492224774037 -0.000000000000 -0.000000000000 -0.000086954067
1.391811609956 1.391811609956 2.494265914274 -0.000000000000 -0.000000000000 -0.000269338923
Image: 3
-25.3307311056
-25.3307258489
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000
2.705569285271 2.705569285271 1.531918354711 -0.000000000000 -0.000000000000 0.000746276036
2.705568402496 2.705568402496 1.538414289047 0.000000000000 0.000000000000 0.000839322037
Image: 4
-25.3341986423
-25.3341882680
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.013518565159 4.013518565159 2.492224721797 0.000000000000 0.000000000000 -0.000086951221
4.019327602186 4.019327602186 2.494266302195 0.000000000000 0.000000000000 -0.000269358293
Image: 5
-25.3318804985
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 -0.000000000000 -0.000000000000 0.000215100319
-25.3318804972
0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000
5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000
0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.411138430000 5.411138430000 3.110553670000 0.000000000000 0.000000000000 0.000215554624

6
NEB/examples/ESM_example/reference/Al001+H_pbc.xyz
View File

@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 0.7395885192 0.7395885192 1.3188285491
H 0.7365149826 0.7365149826 1.3199086740
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 1.4317256020 1.4317256020 0.8106562787
H 1.4317251349 1.4317251349 0.8140937791
5
Al 0.0000000000 0.0000000000 0.0000000000
Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
H 2.1238625509 2.1238625509 1.3188285215
H 2.1269365609 2.1269365609 1.3199088793
5
Al 0.0000000000 0.0000000000 0.0000000000

121
PW/examples/ESM_example/reference/graphene_bc3_vc-relax_p002.esm1 Normal file
View File

@ -0,0 +1,121 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-7.87 0.0000 1548.2161438 -1552.0972097 -3.8810659
-7.73 -0.0000 1894.3722199 -1899.1192133 -4.7469934
-7.60 0.0000 2140.5179251 -2145.8834038 -5.3654788
-7.47 -0.0000 2234.1374571 -2239.7360714 -5.5986143
-7.33 0.0000 2234.2039291 -2239.8041073 -5.6001782
-7.20 -0.0000 2234.1241819 -2239.7228898 -5.5987079
-7.07 0.0000 2234.2164707 -2239.8165332 -5.6000626
-6.93 -0.0000 2234.1124842 -2239.7113307 -5.5988465
-6.80 0.0000 2234.2272173 -2239.8271233 -5.5999060
-6.67 -0.0000 2234.1027793 -2239.7018016 -5.5990223
-6.53 0.0000 2234.2357928 -2239.8355105 -5.5997177
-6.40 -0.0000 2234.0954002 -2239.6946252 -5.5992251
-6.27 -0.0000 2234.2419112 -2239.8414197 -5.5995085
-6.13 0.0000 2234.0905833 -2239.6900264 -5.5994431
-6.00 -0.0000 2234.2453877 -2239.8446786 -5.5992909
-5.87 0.0000 2234.0884594 -2239.6881232 -5.5996637
-5.73 -0.0000 2234.2461464 -2239.8452243 -5.5990779
-5.60 0.0000 2234.0890491 -2239.6889227 -5.5998736
-5.47 -0.0000 2234.2442225 -2239.8431055 -5.5988830
-5.33 0.0000 2234.0922619 -2239.6923204 -5.6000585
-5.20 -0.0000 2234.2397597 -2239.8384630 -5.5987033
-5.07 0.0000 2234.0979015 -2239.6980785 -5.6001770
-4.93 -0.0000 2234.2330038 -2239.8315504 -5.5985466
-4.80 0.0000 2234.1056744 -2239.7059170 -5.6002426
-4.67 -0.0000 2234.2242902 -2239.8227297 -5.5984395
-4.53 0.0000 2234.1152029 -2239.7154513 -5.6002484
-4.40 -0.0000 2234.2140288 -2239.8124206 -5.5983918
-4.27 0.0000 2234.1260399 -2239.7262309 -5.6001910
-4.13 -0.0000 2234.2026819 -2239.8010975 -5.5984156
-4.00 0.0000 2234.1376857 -2239.7377609 -5.6000752
-3.87 0.0000 2234.1907389 -2239.7892690 -5.5985301
-3.73 0.0001 2234.1495968 -2239.7495239 -5.5999271
-3.60 0.0001 2234.1786736 -2239.7774547 -5.5987812
-3.47 0.0001 2234.1611836 -2239.7610025 -5.5998190
-3.33 0.0002 2234.1668799 -2239.7661637 -5.5992838
-3.20 0.0003 2234.1717507 -2239.7717019 -5.5999513
-3.07 0.0005 2234.1555142 -2239.7558720 -5.6003578
-2.93 0.0008 2234.1803200 -2239.7811710 -5.6008510
-2.80 0.0014 2234.1441575 -2239.7470024 -5.6028450
-2.67 0.0022 2234.1850945 -2239.7890214 -5.6039269
-2.53 0.0036 2234.1308697 -2239.7399075 -5.6090377
-2.40 0.0058 2234.1820400 -2239.7949429 -5.6129029
-2.27 0.0095 2234.1099166 -2239.7348553 -5.6249387
-2.13 0.0154 2234.1611439 -2239.7987142 -5.6375702
-2.00 0.0248 2234.0655805 -2239.7320208 -5.6664403
-1.87 0.0399 2234.0967147 -2239.8002066 -5.7034919
-1.73 0.0644 2233.9569562 -2239.7314847 -5.7745285
-1.60 0.1030 2233.9228822 -2239.7993770 -5.8764948
-1.47 0.1641 2233.6784043 -2239.7332461 -6.0548418
-1.33 0.2606 2233.4716561 -2239.7962353 -6.3245792
-1.20 0.4134 2232.9637625 -2239.7372769 -6.7735143
-1.07 0.6497 2232.3228887 -2239.7907293 -7.4678406
-0.93 1.0091 2231.1523200 -2239.7437677 -8.5914477
-0.80 1.5458 2229.4528227 -2239.7822781 -10.3294554
-0.67 2.3213 2226.6836731 -2239.7553005 -13.0716274
-0.53 3.3387 2222.5389330 -2239.7731556 -17.2342226
-0.40 4.5168 2216.2421057 -2240.0493024 -23.8071966
-0.27 5.6506 2207.1872057 -2240.1418380 -32.9546323
-0.13 6.4333 2194.6020079 -2236.0497031 -41.4476953
0.00 6.6986 2178.0577917 -2222.9742854 -44.9164936
0.13 6.4333 2157.3746365 -2198.7290301 -41.3543936
0.27 5.6506 2132.6975839 -2165.4655255 -32.7679415
0.40 4.5168 2104.5595067 -2128.0867971 -23.5272904
0.53 3.3387 2073.5606541 -2090.4214976 -16.8608435
0.67 2.3213 2040.5444134 -2053.1495264 -12.6051130
0.80 1.5458 2005.9877714 -2015.7571640 -9.7693926
0.93 1.0091 1970.5540848 -1978.4924041 -7.9383193
1.07 0.6497 1934.3737831 -1941.0948841 -6.7211010
1.20 0.4134 1897.9034620 -1903.8372262 -5.9337642
1.33 0.2606 1861.0419222 -1866.4330935 -5.3911713
1.47 0.1641 1824.1523160 -1829.1807766 -5.0284606
1.60 0.1030 1787.0164954 -1791.7729241 -4.7564287
1.73 0.0644 1749.9608979 -1754.5224037 -4.5615058
1.87 0.0399 1712.7180154 -1717.1147938 -4.3967784
2.00 0.0248 1675.5951044 -1679.8618693 -4.2667650
2.13 0.0154 1638.3146351 -1642.4588557 -4.1442206
2.27 0.0095 1601.1605175 -1605.1991168 -4.0385994
2.40 0.0058 1563.8721761 -1567.8051044 -3.9329283
2.53 0.0036 1526.6981969 -1530.5342204 -3.8360235
2.67 0.0022 1489.4160706 -1493.1534085 -3.7373379
2.80 0.0014 1452.2242216 -1455.8673675 -3.6431459
2.93 0.0008 1414.9558713 -1418.5035282 -3.5476569
3.07 0.0005 1377.7448797 -1381.1988450 -3.4539653
3.20 0.0003 1340.4949706 -1343.8551305 -3.3601598
3.33 0.0002 1303.2628344 -1306.5290254 -3.2661910
3.47 0.0001 1266.0343689 -1269.2078049 -3.1734360
3.60 0.0001 1228.7793663 -1231.8583497 -3.0789834
3.73 0.0001 1191.5741269 -1194.5610829 -2.9869560
3.87 0.0000 1154.2952825 -1157.1873076 -2.8920252
4.00 0.0000 1117.1139409 -1119.9144579 -2.8005170
4.13 -0.0000 1079.8112123 -1082.5164162 -2.7052039
4.27 0.0000 1042.6533640 -1045.2674079 -2.6140439
4.40 -0.0000 1005.3277207 -1007.8461970 -2.5184762
4.53 0.0000 968.1919100 -970.6194183 -2.4275083
4.67 -0.0000 930.8453276 -933.1771531 -2.3318255
4.80 0.0000 893.7291014 -895.9700042 -2.2409028
4.93 -0.0000 856.3645051 -858.5097472 -2.1452421
5.07 0.0000 819.2645033 -821.3187319 -2.0542286
5.20 -0.0000 781.8856628 -783.8443809 -1.9587181
5.33 0.0000 744.7977460 -746.6652368 -1.8674908
5.47 -0.0000 707.4091324 -709.1813610 -1.7722287
5.60 0.0000 670.3285436 -672.0092180 -1.6806744
5.73 -0.0000 632.9351533 -634.5209204 -1.5857672
5.87 0.0000 595.8567073 -597.3505271 -1.4938198
6.00 -0.0000 558.4638622 -559.8631994 -1.3993372
6.13 0.0000 521.3821547 -522.6890955 -1.3069408
6.27 -0.0000 483.9952868 -485.2082123 -1.2129255
6.40 -0.0000 446.9049139 -448.0249648 -1.1200509
6.53 0.0000 409.5293433 -410.5558618 -1.0265186
6.67 -0.0000 372.4251235 -373.3582870 -0.9331635
6.80 0.0000 335.0658397 -335.9059428 -0.8401031
6.93 -0.0000 297.9430270 -298.6893185 -0.7462915
7.07 0.0000 260.6044833 -261.2581499 -0.6536666
7.20 -0.0000 223.4589636 -224.0184103 -0.5594467
7.33 0.0000 186.1448923 -186.6120904 -0.4671981
7.47 -0.0000 148.9733539 -149.3459931 -0.3726391
7.60 0.0000 210.0132447 -210.5403659 -0.5271212
7.73 -0.0000 432.8843524 -433.9684690 -1.0841166
7.87 0.0000 765.0789435 -766.9972595 -1.9183160
8.00 -0.0000 1154.3192463 -1157.2114435 -2.8921973

2
PW/src/electrons.f90
View File

@ -809,7 +809,7 @@ SUBROUTINE electrons_scf ( printout, exxen )
!
! ... print out ESM potentials if desired
!
IF ( do_comp_esm ) CALL esm_printpot()
IF ( do_comp_esm ) CALL esm_printpot( rho%of_g )
!
WRITE( stdout, 9110 ) iter
!

317
PW/src/esm.f90
View File

@ -6978,86 +6978,253 @@ END SUBROUTINE esm_force_lc_bc4
! Prints out vlocal and vhartree to stdout once electrons are converged
! Format: z, rho(r), v_hartree, v_local, (v_hartree + v_local)
!
SUBROUTINE esm_printpot ()
USE constants, ONLY : pi, tpi, fpi, eps4, eps8, e2
USE cell_base, ONLY : at, alat
USE scf, ONLY : rho, vltot
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_bgrp_comm
USE fft_base, ONLY : dfftp
USE io_global, ONLY : ionode, stdout
USE io_files, ONLY : prefix, tmp_dir
USE constants, ONLY : rytoev, bohr_radius_angs
!
IMPLICIT NONE
!
real(DP) :: z1,z2,z3,z4,charge,ehart,L,area
real(DP),allocatable :: work1(:),work2(:,:),work3(:), work4(:,:)
integer :: ix,iy,iz,izz,i,k3
character (len=256) :: esm1_file = 'os.esm1'
!-----------------------------------------------------------------------
!--------------ESM FINAL PRINTOUT SUBROUTINE----------------------------
!-----------------------------------------------------------------------
!
! Prints out vlocal and vhartree to stdout once electrons are converged
! Format: z, rho(r), v_hartree, v_local, (v_hartree + v_local)
!
SUBROUTINE esm_printpot( rhog )
use kinds, only : DP
use gvect, only : ngm, mill, igtongl
use lsda_mod, only : nspin
use constants, only : pi, sqrtpm1, tpi, fpi, e2
use constants, only : AUTOEV, BOHR_RADIUS_ANGS
use cell_base, only : omega, alat, at, tpiba, bg
use ions_base, only : zv, nat, tau, ityp, ntyp => nsp
USE vlocal, only : strf, vloc
use control_flags, only : gamma_only
use fft_base, only : dfftp
use fft_scalar, only : cft_1z
USE io_files, only : prefix, tmp_dir
implicit none
allocate(work1(dfftp%nnr))
allocate(work2(dfftp%nnr,nspin))
allocate(work3(dfftp%nnr))
allocate(work4(5,dfftp%nr3))
work1(:)=0.d0; work2(:,:)=0.d0; work3(:)=0.d0; work4(:,:)=0.d0
L=alat*at(3,3)
area=(at(1,1)*at(2,2)-at(2,1)*at(1,2))*alat**2
CALL v_h (rho%of_g, ehart, charge, work2)
work3(1:dfftp%nnr)=vltot(1:dfftp%nnr)
if( nspin == 2 ) then
work1(:)=rho%of_r(:,1)+rho%of_r(:,2)
else
work1(:)=rho%of_r(:,1)
endif
complex(DP), intent(in) :: rhog(ngm,nspin) ! n(G)
! z = position along slab (A)
! rho = planar-summed charge density of slab section (e)
! v_hartree = planar-averaged hartree potential term (eV)
! v_local = planar-averaged local potential term (eV)
integer :: ig, iga, igb, igz, iz, ia
real(DP) :: L, S, z0, z1, z, gz, alpha, salp
real(DP) :: Qa, ra(2), za
complex(DP), parameter :: ci = dcmplx(0.0d0, 1.0d0)
complex(DP) :: rg3, vg3, sum1c, sum2c
complex(DP) :: expimgpr, experfcm, experfcp, dexperfcm_dgp, dexperfcp_dgp
complex(DP), allocatable :: rho0r(:), rho0g(:)
complex(DP), allocatable :: Vhar0r(:), Vhar0g(:)
complex(DP), allocatable :: Vloc0r(:), Vloc0g(:)
character (len=256) :: esm1_file = 'os.esm1'
if( imill_2d(0,0) == 0 ) return
!****For gp=0 case ********************
! cell settings
L = at(3,3)*alat
S = omega/L
z0 = L/2.d0
z1 = z0+esm_w
alpha = 1.0d0
salp = sqrt(alpha)
allocate( rho0r(dfftp%nr3), rho0g(dfftp%nr3) )
allocate( Vhar0r(dfftp%nr3), Vhar0g(dfftp%nr3) )
allocate( Vloc0r(dfftp%nr3), Vloc0g(dfftp%nr3) )
rho0g(:)=(0.d0,0.d0)
!!---- calculate density potential
do ig=1, ngm
iga = mill(1,ig)
igb = mill(2,ig)
igz = mill(3,ig)+1
if( .not. (iga==0 .and. igb==0) ) cycle
if( igz<1 ) then
igz = igz + dfftp%nr3
end if
if( nspin == 2 ) then
rg3 = rhog(ig,1) + rhog(ig,2)
else
rg3 = rhog(ig,1)
endif
rho0g(igz) = rg3
if( gamma_only .and. iga==0 .and. igb==0 ) then
igz = 1-mill(3,ig)
if( igz<1 ) then
igz = igz + dfftp%nr3
end if
rho0g(igz) = CONJG(rg3)
end if
end do ! ig
call cft_1z( rho0g,1,dfftp%nr3,dfftp%nr3,+1,rho0r )
!!---- calculate hartree potential
Vhar0g(:) = 0.0d0
do igz=2, dfftp%nr3
if( igz<=dfftp%nr3/2 ) then
gz = dble(igz-1)*tpi/L
else
gz = dble(igz-1-dfftp%nr3)*tpi/L
end if
rg3 = rho0g(igz)
Vhar0g(igz) = fpi*rg3/gz**2
end do ! igz
call cft_1z(Vhar0g,1,dfftp%nr3,dfftp%nr3,+1,Vhar0r)
! summations over gz
sum1c = (0.d0,0.d0)
sum2c = (0.d0,0.d0)
do igz=2, dfftp%nr3
if( igz<=dfftp%nr3/2 ) then
gz = dble(igz-1)*tpi/L
else
gz = dble(igz-1-dfftp%nr3)*tpi/L
end if
rg3 = rho0g(igz)
sum1c = sum1c + rg3*ci*cos(gz*z0)/gz
sum2c = sum2c + rg3*cos(gz*z0)/gz**2
end do ! igz
rg3 = rho0g(1)
do iz=1, dfftp%nr3
if( iz-1 .gt. dfftp%nr3/2 ) then
z = dble(iz-1-dfftp%nr3)/dble(dfftp%nr3)*L
else
z = dble(iz-1)/dble(dfftp%nr3)*L
end if
!! BC1 terms
Vhar0r(iz) = Vhar0r(iz) &
- tpi*z**2*rg3 &
- tpi*z0**2*rg3 &
- fpi*z*sum1c &
- fpi*sum2c
if( esm_bc == 'bc2' ) then
!! BC2 terms
Vhar0r(iz) = Vhar0r(iz) &
+ tpi*z1*2*z0 * rg3 - tpi*(-z/z1)*2*z0*sum1c
else if( esm_bc == 'bc3' ) then
!! BC3 terms
Vhar0r(iz) = Vhar0r(iz) &
- tpi*(z-2*z1)*2*z0 * rg3 + fpi*z0*sum1c
end if
end do ! iz
!!---- calculate local potential
! short range
Vloc0g(:) = 0.0d0
do ig=1, ngm
iga = mill(1,ig)
igb = mill(2,ig)
if( .not. (iga==0 .and. igb==0) ) cycle
igz = mill(3,ig)+1
if( igz<1 ) then
igz = igz + dfftp%nr3
end if
vg3 = 0.0d0
do ia=1, ntyp
vg3 = vg3 + vloc(igtongl(ig),ia)*strf(ig,ia)/e2
end do
Vloc0g(igz) = vg3
if( gamma_only .and. iga==0 .and. igb==0 ) then
igz = 1-mill(3,ig)
if( igz<1 ) then
igz = igz + dfftp%nr3
end if
Vloc0g(igz) = CONJG(vg3)
end if
end do
call cft_1z( Vloc0g,1,dfftp%nr3,dfftp%nr3,+1,Vloc0r )
! long range
do iz=1, dfftp%nr3
if( iz-1 .gt. dfftp%nr3/2 ) then
z = dble(iz-1-dfftp%nr3)/dble(dfftp%nr3)*L
else
z = dble(iz-1)/dble(dfftp%nr3)*L
end if
if( esm_bc == 'bc2' ) then
Vloc0r(iz) = Vloc0r(iz) + (z1-z)*esm_efield/e2
end if
do ia=1, nat
Qa = (-1.0d0)*zv(ityp(ia))
ra(1:2) = tau(1:2,ia)*alat
za = tau(3,ia)*alat
if( za > L*0.5d0 ) then
za = za - L
end if
!! BC1 terms
Vloc0r(iz) = Vloc0r(iz) - tpi * Qa/S &
* ( (z-za)*qe_erf(salp*(z-za)) &
+ exp(-alpha*(z-za)**2)*sqrtpm1/salp )
if( esm_bc == 'bc2' ) then
!! BC2 terms
Vloc0r(iz) = Vloc0r(iz) &
+ tpi * Qa/S * ( -z*za + z1*z1 )/z1
else if( esm_bc == 'bc3' ) then
!! BC3 terms
Vloc0r(iz) = Vloc0r(iz) &
+ tpi * Qa/S * (-z+2*z1-za)
end if
end do ! ia
end do ! iz
!!---- output potentials
esm1_file = TRIM( tmp_dir ) // TRIM( prefix ) // ".esm1"
open( UNIT = 4, FILE = esm1_file, STATUS = "UNKNOWN", &
ACTION = "WRITE" )
write( UNIT = 4, FMT = 9050 )
do iz=dfftp%nr3/2+2, dfftp%nr3
z = dble(iz-1-dfftp%nr3)/dble(dfftp%nr3)*L
write( UNIT = 4, FMT = 9051 ) &
z*BOHR_RADIUS_ANGS, &
real(rho0r(iz))*S/BOHR_RADIUS_ANGS, &
real(Vhar0r(iz))*AUTOEV, &
real(Vloc0r(iz))*AUTOEV, &
real(Vhar0r(iz))*AUTOEV + real(Vloc0r(iz))*AUTOEV
end do
do iz=1, dfftp%nr3/2+1
z = dble(iz-1)/dble(dfftp%nr3)*L
write( UNIT = 4, FMT = 9051 ) &
z*BOHR_RADIUS_ANGS, &
real(rho0r(iz))*S/BOHR_RADIUS_ANGS, &
real(Vhar0r(iz))*AUTOEV, &
real(Vloc0r(iz))*AUTOEV, &
real(Vhar0r(iz))*AUTOEV + real(Vloc0r(iz))*AUTOEV
end do
close( UNIT = 4 )
deallocate( rho0r, rho0g )
deallocate( Vhar0r, Vhar0g )
deallocate( Vloc0r, Vloc0g )
return
!$omp parallel do private( iz, izz, k3, z1, z2, z3, z4, iy, ix, i )
do iz = 1, dfftp%my_nr3p
izz = iz + dfftp%my_i0r3p
k3 = izz - 1
if( k3 > dfftp%nr3/2 ) k3 = k3 - dfftp%nr3
z1=0.d0;z2=0.d0;z3=0.d0;z4=0.d0
do iy=1,dfftp%my_nr2p
do ix=1,dfftp%nr1
i=ix+(iy-1)*dfftp%nr1+(iz-1)*dfftp%nr1*dfftp%my_nr2p
z1=z1+work1(i)*area/dble(dfftp%nr1*dfftp%nr2)
z2=z2+(work2(i,1)+work3(i))/dble(dfftp%nr1*dfftp%nr2)
z3=z3+work2(i,1)/dble(dfftp%nr1*dfftp%nr2)
z4=z4+work3(i)/dble(dfftp%nr1*dfftp%nr2)
enddo
enddo
work4(1:5,izz) = (/dble(k3)/dble(dfftp%nr3)*L*bohr_radius_angs, &
z1/bohr_radius_angs, z3*rytoev,z4*rytoev, &
z2*rytoev/)
enddo
!
call mp_sum(work4, intra_bgrp_comm)
!
IF ( ionode ) THEN
esm1_file = TRIM( tmp_dir ) // TRIM( prefix ) // ".esm1"
open( UNIT = 4, FILE = esm1_file, STATUS = "UNKNOWN", &
ACTION = "WRITE" )
!
write( UNIT = 4, FMT = 9050 )
do k3 = dfftp%nr3/2-dfftp%nr3+1, dfftp%nr3/2
iz = k3 + dfftp%nr3 + 1
if( iz > dfftp%nr3 ) iz = iz - dfftp%nr3
write( UNIT = 4, FMT = 9051 ) work4(1:5,iz)
enddo
close( UNIT = 4 )
ENDIF
deallocate(work1,work2,work3,work4)
9050 FORMAT( '#z (A)',2X,'Tot chg (e/A)',2X,'Avg v_hartree (eV)',2X,&
&'Avg v_local (eV)',2x,'Avg v_hart+v_loc (eV)' )
9051 FORMAT( F6.2,F14.4,F20.7,F18.7,F18.7 )
&'Avg v_local (eV)',2x,'Avg v_hart+v_loc (eV)' )
9051 FORMAT( F6.2,F20.7,F20.7,F18.7,F18.7 )
END SUBROUTINE esm_printpot
!
!-----------------------------------------------------------------------
!--------------ESM SUMMARY PRINTOUT SUBROUTINE--------------------------