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update ESM_example in PW & NEB

This commit is contained in:
MinoruOtani 2020-05-19 13:43:14 +09:00
parent f615c435ec
commit 231aab1a34
134 changed files with 13415 additions and 50327 deletions
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50
NEB/examples/ESM_example/reference/Al001+H_bc3.axsf
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@ -1,41 +1,41 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
5.7269022594 0.0000000000 0.0000000000
0.0000000000 5.7269022594 0.0000000000
0.0000000000 0.0000000000 12.0000047284
5.7269022844 0.0000000000 0.0000000000
0.0000000000 5.7269022844 0.0000000000
0.0000000000 0.0000000000 12.0000047808
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 -0.0007270471
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155 0.0000000000 0.0000000000 -0.0007103882
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 0.7423394543 0.7423394543 1.3108758296 0.0000000000 0.0000000000 0.0011655470
Al 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 0.7442393038 0.7442393038 1.3098399559 0.0000000000 0.0000000000 0.0010128252
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 1.4317741236 1.4317741236 0.7728836446 0.0000000000 0.0000000000 0.0005353013
Al 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 1.4315479124 1.4315479124 0.7759114900 -0.0000000000 -0.0000000000 0.0000971319
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 2.1210280896 2.1210280896 1.3108014290 -0.0000000000 -0.0000000000 0.0011606418
Al 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
H 2.1195727065 2.1195727065 1.3097780042 -0.0000000000 -0.0000000000 0.0010833927
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 -0.0007039130
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
H 2.8634511422 2.8634511422 1.6460341155 0.0000000000 0.0000000000 -0.0007113348

6
NEB/examples/ESM_example/reference/Al001+H_bc3.crd
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@ -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 1.4028182663 1.4028182663 2.4771963122
H 1.4064084553 1.4064084553 2.4752387838
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 2.7056609777 2.7056609777 1.4605384209
H 2.7052334888 2.7052334888 1.4662602131
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 4.0081622095 4.0081622095 2.4770557154
H 4.0054119165 4.0054119165 2.4751217119
LAST_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000

10
NEB/examples/ESM_example/reference/Al001+H_bc3.dat
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@ -1,5 +1,5 @@
0.0000000000 0.0000000000 0.0197839588
0.2487027803 -0.0665949892 0.0446033153
0.5000140436 0.0280928719 0.0145663597
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0.4999558786 0.0279300741 0.0029476829
0.7505894097 -0.0668826528 0.0247652450
1.0000000000 0.0000020363 0.0193564055

4
NEB/examples/ESM_example/reference/Al001+H_bc3.in
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@ -11,8 +11,8 @@ END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_bc3'
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
outdir = '/Users/otani/Program/q-e/tempdir/',
pseudo_dir = '/Users/otani/Program/q-e/pseudo/',
/
&SYSTEM
ibrav = 0,

500
NEB/examples/ESM_example/reference/Al001+H_bc3.int
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@ -1,251 +1,251 @@
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0.7720000000 -0.0664463504
0.7760000000 -0.0660384741
0.7800000000 -0.0655367731
0.7840000000 -0.0649448886
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0.7920000000 -0.0635051346
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0.8280000000 -0.0535234679
0.8320000000 -0.0521334046
0.8360000000 -0.0507004950
0.8400000000 -0.0492283803
0.8440000000 -0.0477207019
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0.8520000000 -0.0446132193
0.8560000000 -0.0430206976
0.8600000000 -0.0414071775
0.8640000000 -0.0397763002
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0.8720000000 -0.0364770395
0.8760000000 -0.0348159387
0.8800000000 -0.0331520460
0.8840000000 -0.0314890028
0.8880000000 -0.0298304503
0.8920000000 -0.0281800298
0.8960000000 -0.0265413827
0.9000000000 -0.0249181504
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0.9240000000 -0.0157063784
0.9280000000 -0.0142930057
0.9320000000 -0.0129241782
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0.9400000000 -0.0103347242
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0.9520000000 -0.0068756651
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0.9600000000 -0.0048955224
0.9640000000 -0.0040141440
0.9680000000 -0.0032100827
0.9720000000 -0.0024869797
0.9760000000 -0.0018484764
0.9800000000 -0.0012982141
0.9840000000 -0.0008398342
0.9880000000 -0.0004769778
0.9920000000 -0.0002132864
0.9960000000 -0.0000524013
1.0000000000 0.0000020363

1118
NEB/examples/ESM_example/reference/Al001+H_bc3.out
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NEB/examples/ESM_example/reference/Al001+H_bc3.path
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NEB/examples/ESM_example/reference/Al001+H_bc3.xyz
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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 0.0000000000 0.0000000000 1.6460341083
Al 2.8634511422 0.0000000000 0.0000000000
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Al 0.0000000000 2.8634511297 0.0000000000
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Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.7442393038 0.7442393038 1.3098399559
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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
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Al 0.0000000000 2.8634511422 0.0000000000
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144
NEB/examples/ESM_example/reference/Al001+H_bc3_1/Al001+H_bc3.esm1
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@ -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 0.0001296 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
-5.92 0.0000251 420.7394576 -421.2637624 -0.5243048
-5.75 0.0000593 420.7394538 -421.2629454 -0.5234916
-5.58 0.0000134 420.7394425 -421.2645387 -0.5250962
-5.42 0.0001927 420.7394249 -421.2622998 -0.5228749
-5.25 0.0000935 420.7393834 -421.2649988 -0.5256154
-5.08 0.0003818 420.7393201 -421.2620551 -0.5227351
-4.92 0.0003406 420.7392053 -421.2649772 -0.5257719
-4.75 0.0007511 420.7390296 -421.2623046 -0.5232750
-4.58 0.0008987 420.7387448 -421.2644683 -0.5257234
-4.42 0.0014387 420.7383153 -421.2629933 -0.5246780
-4.25 0.0020089 420.7376662 -421.2636052 -0.5259390
-4.08 0.0029726 420.7367037 -421.2639253 -0.5272217
-3.92 0.0043728 420.7352797 -421.2626360 -0.5273563
-3.75 0.0061746 420.7331818 -421.2648197 -0.5316379
-3.58 0.0091312 420.7301210 -421.2618574 -0.5317364
-3.42 0.0131750 420.7256494 -421.2653852 -0.5397358
-3.25 0.0195421 420.7191262 -421.2615338 -0.5424076
-3.08 0.0281809 420.7095824 -421.2654003 -0.5558179
-2.92 0.0412851 420.6956605 -421.2618247 -0.5661642
-2.75 0.0605522 420.6753357 -421.2647734 -0.5894378
-2.58 0.0897936 420.6456021 -421.2627420 -0.6171399
-2.42 0.1328573 420.6019330 -421.2635670 -0.6616339
-2.25 0.1966020 420.5376413 -421.2641520 -0.7265107
-2.08 0.2919980 420.4428167 -421.2619701 -0.8191534
-1.92 0.4337968 420.3026522 -421.2658328 -0.9631806
-1.75 0.6404484 420.0951761 -421.2602107 -1.1650346
-1.58 0.9320279 419.7884691 -421.2676203 -1.4791512
-1.42 1.3349881 419.3374968 -421.2583836 -1.9208868
-1.25 1.8723214 418.6802015 -421.2700036 -2.5898022
-1.08 2.5446708 417.7341957 -421.2565090 -3.5223133
-0.92 3.2977354 416.3971355 -421.2796962 -4.8825608
-0.75 4.0260817 414.5549840 -421.1992933 -6.6443092
-0.58 4.6184002 412.0975849 -421.3835641 -9.2859793
-0.42 5.0169694 408.9349026 -422.3863100 -13.4514073
-0.25 5.2256890 405.0057733 -422.6401765 -17.6344033
-0.08 5.2746228 400.2778164 -420.2646294 -19.9868130
0.08 5.2002610 394.7430591 -414.7471775 -20.0041184
0.25 5.0370204 388.4124567 -406.0886335 -17.6761768
0.42 4.8038827 381.3107512 -394.7999190 -13.4891678
0.58 4.4776890 373.4740088 -382.7629685 -9.2889598
0.75 4.0356379 364.9525435 -371.5440242 -6.5914808
0.92 3.5090047 355.8137274 -360.5899865 -4.7762591
1.08 2.9978904 346.1369150 -349.5323696 -3.3954545
1.25 2.5836245 335.9993727 -338.5126707 -2.5132980
1.42 2.2832555 325.4643696 -327.4742077 -2.0098381
1.58 2.0188725 314.5788748 -316.3169725 -1.7380978
1.75 1.6278736 303.3857798 -304.7625790 -1.3767992
1.92 1.1565397 291.9443229 -292.8863722 -0.9420494
2.08 0.7699341 280.3243950 -280.9178925 -0.5934976
2.25 0.4961596 268.5850251 -268.9666812 -0.3816561
2.42 0.3181620 256.7683742 -257.0114455 -0.2430714
2.58 0.2044757 244.9021503 -245.0569621 -0.1548118
2.75 0.1298623 233.0040995 -233.1047554 -0.1006558
2.92 0.0824021 221.0857985 -221.1478689 -0.0620704
3.08 0.0522243 209.1546539 -209.1973977 -0.0427439
3.25 0.0340914 197.2153471 -197.2394614 -0.0241144
3.42 0.0215580 185.2707522 -185.2893548 -0.0186026
3.58 0.0140417 173.3227836 -173.3317018 -0.0089182
3.75 0.0087135 161.3726409 -161.3807353 -0.0080944
3.92 0.0059103 149.4211258 -149.4244178 -0.0032919
4.08 0.0037070 137.4687013 -137.4717712 -0.0030699
4.25 0.0024347 125.5156945 -125.5173361 -0.0016416
4.42 0.0015514 113.5623107 -113.5627610 -0.0004503
4.58 0.0009452 101.6086858 -101.6101537 -0.0014679
4.75 0.0007444 89.6549094 -89.6539915 0.0009179
4.92 0.0002996 77.7010246 -77.7026175 -0.0015929
5.08 0.0003616 65.7470843 -65.7456626 0.0014217
5.25 0.0000255 53.7930971 -53.7945912 -0.0014941
5.42 0.0001987 41.8390960 -41.8378317 0.0012642
5.58 -0.0000451 29.8850730 -29.8860785 -0.0010055
5.75 0.0000884 17.9310493 -17.9304071 0.0006423
5.92 -0.0000223 5.9770173 -5.9772439 -0.0002266

996
NEB/examples/ESM_example/reference/Al001+H_bc3_1/Al001+H_bc3.xml
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NEB/examples/ESM_example/reference/Al001+H_bc3_2/Al001+H_bc3.esm1
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@ -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 0.0000918 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
-5.92 -0.0000389 422.9215469 -423.1186476 -0.1971007
-5.75 0.0000915 422.9215495 -423.1177923 -0.1962427
-5.58 -0.0000375 422.9215435 -423.1194179 -0.1978744
-5.42 0.0001927 422.9215361 -423.1171554 -0.1956193
-5.25 0.0000657 422.9215065 -423.1198674 -0.1983609
-5.08 0.0003451 422.9214589 -423.1169223 -0.1954634
-4.92 0.0003340 422.9213647 -423.1198343 -0.1984697
-4.75 0.0006764 422.9212126 -423.1171821 -0.1959695
-4.58 0.0009034 422.9209599 -423.1193170 -0.1983571
-4.42 0.0013462 422.9205652 -423.1178765 -0.1973112
-4.25 0.0020216 422.9199612 -423.1184514 -0.1984901
-4.08 0.0028821 422.9190460 -423.1188077 -0.1997617
-3.92 0.0043845 422.9176791 -423.1174864 -0.1998073
-3.75 0.0061609 422.9156393 -423.1196947 -0.2040555
-3.58 0.0092369 422.9126360 -423.1167174 -0.2040814
-3.42 0.0133542 422.9082068 -423.1202489 -0.2120422
-3.25 0.0198549 422.9016977 -423.1164059 -0.2147081
-3.08 0.0288142 422.8921173 -423.1202523 -0.2281350
-2.92 0.0422747 422.8780622 -423.1167071 -0.2386449
-2.75 0.0622020 422.8574473 -423.1196175 -0.2621702
-2.58 0.0920916 422.8271727 -423.1176292 -0.2904564
-2.42 0.1364104 422.7826009 -423.1184100 -0.3358092
-2.25 0.2016564 422.7168603 -423.1190361 -0.4021757
-2.08 0.2991402 422.6198030 -423.1168204 -0.4970174
-1.92 0.4430187 422.4763129 -423.1207058 -0.6443929
-1.75 0.6520206 422.2640933 -423.1150753 -0.8509819
-1.58 0.9457773 421.9508715 -423.1224768 -1.1716053
-1.42 1.3498645 421.4912902 -423.1132659 -1.6219757
-1.25 1.8857859 420.8231378 -423.1248425 -2.3017048
-1.08 2.5524604 419.8642676 -423.1114074 -3.2471398
-0.92 3.2950213 418.5132092 -423.1345220 -4.6213128
-0.75 4.0074285 416.6575492 -423.0542004 -6.3966513
-0.58 4.5816843 414.1895276 -423.2383866 -9.0488590
-0.42 4.9666911 411.0217987 -424.2412139 -13.2194152
-0.25 5.1789109 407.0951076 -424.4950098 -17.3999022
-0.08 5.2594028 402.3763969 -422.1195142 -19.7431174
0.08 5.2480943 396.8528013 -416.6020388 -19.7492376
0.25 5.1645759 390.5258118 -407.9434804 -17.4176686
0.42 5.0057292 383.4082497 -396.6548285 -13.2465788
0.58 4.7408587 375.5249010 -384.6177625 -9.0928615
0.75 4.3620805 366.9164624 -373.3989290 -6.4824666
0.92 3.9004323 357.6405895 -362.4464023 -4.8058128
1.08 3.4188300 347.7671762 -351.3958258 -3.6286497
1.25 2.9212617 337.3698836 -340.2380786 -2.8681951
1.42 2.3074537 326.5265385 -328.6721906 -2.1456521
1.58 1.6519741 315.3301673 -316.7961322 -1.4659649
1.75 1.1206957 303.8788913 -304.8241427 -0.9452515
1.92 0.7370566 292.2539731 -292.8764203 -0.6224472
2.08 0.4801585 280.5144576 -280.9179235 -0.4034660
2.25 0.3128190 268.7002189 -268.9664208 -0.2662019
2.42 0.2028861 256.8373147 -257.0116255 -0.1743108
2.58 0.1316645 244.9428235 -245.0568372 -0.1140137
2.75 0.0852883 233.0278433 -233.1048421 -0.0769988
2.92 0.0563394 221.0995655 -221.1478113 -0.0482458
3.08 0.0368545 209.1625402 -209.1974317 -0.0348915
3.25 0.0246662 197.2197684 -197.2394471 -0.0196787
3.42 0.0159803 185.2731778 -185.2893530 -0.0161752
3.58 0.0108081 173.3240885 -173.3317163 -0.0076278
3.75 0.0070561 161.3733287 -161.3807114 -0.0073827
3.92 0.0048055 149.4214660 -149.4244477 -0.0029817
4.08 0.0031857 137.4688601 -137.4717385 -0.0028784
4.25 0.0020497 125.5157599 -125.5173687 -0.0016088
4.42 0.0014787 113.5623371 -113.5627313 -0.0003942
4.58 0.0008323 101.6086909 -101.6101784 -0.0014876
4.75 0.0007325 89.6549072 -89.6539733 0.0009340
4.92 0.0002739 77.7010192 -77.7026283 -0.0016091
5.08 0.0003525 65.7470790 -65.7456595 0.0014195
5.25 0.0000546 53.7930928 -53.7945870 -0.0014942
5.42 0.0001556 41.8390903 -41.8378424 0.0012479
5.58 0.0000006 29.8850694 -29.8860627 -0.0009933
5.75 0.0000269 17.9310448 -17.9304262 0.0006186
5.92 0.0000277 5.9770168 -5.9772232 -0.0002064

1018
NEB/examples/ESM_example/reference/Al001+H_bc3_2/Al001+H_bc3.xml
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NEB/examples/ESM_example/reference/Al001+H_bc3_3/Al001+H_bc3.esm1
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@ -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 -0.0000454 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
-5.92 0.0000701 426.2276937 -426.0644256 0.1632681
-5.75 -0.0000645 426.2276870 -426.0636559 0.1640311
-5.58 0.0001273 426.2276837 -426.0651705 0.1625132
-5.42 0.0000004 426.2276675 -426.0630331 0.1646343
-5.25 0.0002288 426.2276442 -426.0656181 0.1620261
-5.08 0.0001810 426.2275916 -426.0627895 0.1648021
-4.92 0.0004453 426.2275055 -426.0656068 0.1618987
-4.75 0.0006125 426.2273536 -426.0630184 0.1643352
-4.58 0.0009393 426.2271053 -426.0651267 0.1619786
-4.42 0.0014242 426.2267108 -426.0636726 0.1630382
-4.25 0.0020224 426.2260976 -426.0643005 0.1617972
-4.08 0.0031853 426.2251656 -426.0645690 0.1605966
-3.92 0.0044945 426.2237458 -426.0633624 0.1603833
-3.75 0.0067770 426.2216223 -426.0654397 0.1561826
-3.58 0.0097225 426.2184545 -426.0625973 0.1558572
-3.42 0.0145931 426.2137695 -426.0660033 0.1477662
-3.25 0.0212806 426.2068272 -426.0622633 0.1445640
-3.08 0.0311699 426.1965814 -426.0660408 0.1305407
-2.92 0.0454411 426.1815043 -426.0625216 0.1189828
-2.75 0.0668171 426.1593726 -426.0654543 0.0939183
-2.58 0.0986595 426.1268669 -426.0633941 0.0634728
-2.42 0.1450390 426.0790585 -426.0642929 0.0147657
-2.25 0.2134068 426.0087413 -426.0647632 -0.0560219
-2.08 0.3139180 425.9053133 -426.0627284 -0.1574152
-1.92 0.4621113 425.7531637 -426.0664242 -0.3132605
-1.75 0.6738711 425.5293860 -426.0609728 -0.5315868
-1.58 0.9698509 425.2012568 -426.0682265 -0.8669697
-1.42 1.3729087 424.7231271 -426.0591111 -1.3359840
-1.25 1.9053502 424.0329198 -426.0706642 -2.0377444
-1.08 2.5632279 423.0490678 -426.0571639 -3.0080961
-0.92 3.2913859 421.6714505 -426.0804445 -4.4089940
-0.75 3.9860798 419.7898328 -425.9998497 -6.2100170
-0.58 4.5472917 417.2990768 -426.1844160 -8.8853392
-0.42 4.9416090 414.1135908 -427.1867638 -13.0731730
-0.25 5.2004145 410.1725181 -427.4411245 -17.2686064
-0.08 5.3774697 405.4354646 -425.0649952 -19.6295306
0.08 5.5026120 399.8749363 -419.5482235 -19.6732872
0.25 5.5846129 393.4716044 -410.8887628 -17.4171584
0.42 5.5836538 386.2134389 -399.6046285 -13.3911895
0.58 5.4263275 378.1014932 -387.5649076 -9.4634144
0.75 4.9809198 369.1615997 -376.1462290 -6.9846293
0.92 4.1636866 359.4633545 -364.5880898 -5.1247353
1.08 3.1847421 349.1290808 -352.6451893 -3.5161085
1.25 2.3045399 338.3053133 -340.6955394 -2.3902261
1.42 1.6107142 327.1259458 -328.7312157 -1.6052699
1.58 1.1071181 315.6972540 -316.7855244 -1.0882703
1.75 0.7504586 304.0970265 -304.8247145 -0.7276880
1.92 0.5026139 292.3803988 -292.8758594 -0.4954605
2.08 0.3346864 280.5857267 -280.9182617 -0.3325350
2.25 0.2236999 268.7390363 -268.9662431 -0.2272068
2.42 0.1507373 256.8575789 -257.0116867 -0.1541078
2.58 0.1013124 244.9527264 -245.0568608 -0.1041344
2.75 0.0684990 233.0321326 -233.1047594 -0.0726267
2.92 0.0461978 221.1009119 -221.1479311 -0.0470192
3.08 0.0319646 209.1625039 -209.1972938 -0.0347899
3.25 0.0217648 197.2191508 -197.2395868 -0.0204361
3.42 0.0150436 185.2724143 -185.2892248 -0.0168105
3.58 0.0101143 173.3233526 -173.3318229 -0.0084703
3.75 0.0070256 161.3727153 -161.3806335 -0.0079182
3.92 0.0048642 149.4209904 -149.4244935 -0.0035031
4.08 0.0032880 137.4685129 -137.4717254 -0.0032125
4.25 0.0023205 125.5155226 -125.5173515 -0.0018288
4.42 0.0014440 113.5621775 -113.5627742 -0.0005968
4.58 0.0011559 101.6086010 -101.6101162 -0.0015152
4.75 0.0006178 89.6548535 -89.6540473 0.0008061
4.92 0.0005603 77.7010022 -77.7025504 -0.0015482
5.08 0.0002144 65.7470715 -65.7457335 0.0013380
5.25 0.0002453 53.7931008 -53.7945237 -0.0014229
5.42 0.0000784 41.8390967 -41.8378895 0.0012072
5.58 0.0000659 29.8850777 -29.8860356 -0.0009579
5.75 0.0000426 17.9310490 -17.9304317 0.0006172
5.92 -0.0000349 5.9770149 -5.9772392 -0.0002243

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NEB/examples/ESM_example/reference/Al001+H_bc3_3/Al001+H_bc3.xml
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NEB/examples/ESM_example/reference/Al001+H_bc3_4/Al001+H_bc3.esm1
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@ -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 0.0000919 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
-5.92 -0.0000388 422.9166141 -423.1189894 -0.2023753
-5.75 0.0000914 422.9166167 -423.1181341 -0.2015174
-5.58 -0.0000375 422.9166107 -423.1197597 -0.2031490
-5.42 0.0001927 422.9166033 -423.1174972 -0.2008939
-5.25 0.0000656 422.9165737 -423.1202092 -0.2036355
-5.08 0.0003450 422.9165261 -423.1172640 -0.2007380
-4.92 0.0003338 422.9164319 -423.1201762 -0.2037443
-4.75 0.0006763 422.9162799 -423.1175239 -0.2012440
-4.58 0.0009030 422.9160272 -423.1196588 -0.2036316
-4.42 0.0013459 422.9156327 -423.1182183 -0.2025855
-4.25 0.0020209 422.9150289 -423.1187932 -0.2037643
-4.08 0.0028814 422.9141139 -423.1191495 -0.2050356
-3.92 0.0043832 422.9127475 -423.1178282 -0.2050807
-3.75 0.0061592 422.9107082 -423.1200365 -0.2093283
-3.58 0.0092345 422.9077058 -423.1170592 -0.2093534
-3.42 0.0133506 422.9032778 -423.1205907 -0.2173129
-3.25 0.0198499 422.8967706 -423.1167476 -0.2199771
-3.08 0.0288069 422.8871927 -423.1205941 -0.2334014
-2.92 0.0422646 422.8731413 -423.1170489 -0.2439076
-2.75 0.0621875 422.8525316 -423.1199594 -0.2674278
-2.58 0.0920717 422.8222644 -423.1179709 -0.2957065
-2.42 0.1363823 422.7777032 -423.1187519 -0.3410487
-2.25 0.2016174 422.7119775 -423.1193778 -0.4074004
-2.08 0.2990854 422.6149411 -423.1171622 -0.5022211
-1.92 0.4429423 422.4714804 -423.1210477 -0.6495673
-1.75 0.6519153 422.2593020 -423.1154170 -0.8561150
-1.58 0.9456342 421.9461376 -423.1228187 -1.1766811
-1.42 1.3496750 421.4866358 -423.1136076 -1.6269718
-1.25 1.8855421 420.8185920 -423.1251844 -2.3065924
-1.08 2.5521618 419.8598678 -423.1117491 -3.2518813
-0.92 3.2946788 418.5090011 -423.1348639 -4.6258628
-0.75 4.0070709 416.6535848 -423.0545422 -6.4009574
-0.58 4.5813513 414.1858613 -423.2387284 -9.0528671
-0.42 4.9664229 411.0184809 -424.2415557 -13.2230748
-0.25 5.1787329 407.0921791 -424.4953516 -17.4031724
-0.08 5.2593237 402.3738849 -422.1198561 -19.7459712
0.08 5.2481163 396.8507179 -416.6023805 -19.7516626
0.25 5.1647049 390.5241536 -407.9438224 -17.4196688
0.42 5.0059720 383.4069968 -396.6551700 -13.2481732
0.58 4.7412106 375.5240163 -384.6181048 -9.0940885
0.75 4.3625249 366.9158920 -373.3992701 -6.4833780
0.92 3.9009248 357.6402661 -362.4467477 -4.8064817
1.08 3.4193140 347.7670248 -351.3961600 -3.6291352
1.25 2.9216364 337.3698314 -340.2383079 -2.8684765
1.42 2.3076428 326.5265293 -328.6722626 -2.1457333
1.58 1.6520401 315.3301711 -316.7961302 -1.4659592
1.75 1.1207144 303.8788970 -304.8241413 -0.9452444
1.92 0.7370578 292.2539775 -292.8764206 -0.6224432
2.08 0.4801578 280.5144602 -280.9179233 -0.4034631
2.25 0.3128163 268.7002200 -268.9664210 -0.2662011
2.42 0.2028837 256.8373145 -257.0116253 -0.1743108
2.58 0.1316618 244.9428225 -245.0568373 -0.1140149
2.75 0.0852865 233.0278418 -233.1048420 -0.0770001
2.92 0.0563379 221.0995638 -221.1478114 -0.0482476
3.08 0.0368536 209.1625386 -209.1974316 -0.0348930
3.25 0.0246659 197.2197670 -197.2394471 -0.0196802
3.42 0.0159802 185.2731767 -185.2893530 -0.0161764
3.58 0.0108084 173.3240877 -173.3317163 -0.0076287
3.75 0.0070562 161.3733281 -161.3807115 -0.0073834
3.92 0.0048059 149.4214655 -149.4244476 -0.0029821
4.08 0.0031858 137.4688597 -137.4717385 -0.0028788
4.25 0.0020501 125.5157597 -125.5173686 -0.0016090
4.42 0.0014787 113.5623369 -113.5627313 -0.0003944
4.58 0.0008325 101.6086908 -101.6101784 -0.0014876
4.75 0.0007326 89.6549072 -89.6539733 0.0009339
4.92 0.0002739 77.7010192 -77.7026283 -0.0016091
5.08 0.0003526 65.7470790 -65.7456595 0.0014195
5.25 0.0000545 53.7930928 -53.7945870 -0.0014942
5.42 0.0001557 41.8390904 -41.8378424 0.0012480
5.58 0.0000005 29.8850694 -29.8860628 -0.0009933
5.75 0.0000270 17.9310449 -17.9304262 0.0006187
5.92 0.0000276 5.9770168 -5.9772233 -0.0002064

1018
NEB/examples/ESM_example/reference/Al001+H_bc3_4/Al001+H_bc3.xml
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NEB/examples/ESM_example/reference/Al001+H_bc3_5/Al001+H_bc3.esm1
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@ -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 0.0001296 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
-5.92 0.0000251 420.7398357 -421.2637624 -0.5239268
-5.75 0.0000592 420.7398318 -421.2629454 -0.5231135
-5.58 0.0000134 420.7398206 -421.2645387 -0.5247181
-5.42 0.0001928 420.7398030 -421.2622998 -0.5224968
-5.25 0.0000937 420.7397615 -421.2649988 -0.5252373
-5.08 0.0003820 420.7396981 -421.2620551 -0.5223570
-4.92 0.0003409 420.7395832 -421.2649772 -0.5253940
-4.75 0.0007516 420.7394075 -421.2623046 -0.5228971
-4.58 0.0008994 420.7391225 -421.2644683 -0.5253458
-4.42 0.0014396 420.7386926 -421.2629933 -0.5243006
-4.25 0.0020103 420.7380431 -421.2636052 -0.5255621
-4.08 0.0029747 420.7370799 -421.2639253 -0.5268454
-3.92 0.0043759 420.7356550 -421.2626360 -0.5269810
-3.75 0.0061790 420.7335556 -421.2648197 -0.5312641
-3.58 0.0091371 420.7304927 -421.2618574 -0.5313647
-3.42 0.0131827 420.7260180 -421.2653852 -0.5393672
-3.25 0.0195512 420.7194905 -421.2615338 -0.5420432
-3.08 0.0281912 420.7099412 -421.2654003 -0.5554591
-2.92 0.0412967 420.6960121 -421.2618247 -0.5658126
-2.75 0.0605658 420.6756783 -421.2647734 -0.5890952
-2.58 0.0898103 420.6459336 -421.2627420 -0.6168084
-2.42 0.1328776 420.6022509 -421.2635670 -0.6613161
-2.25 0.1966259 420.5379424 -421.2641520 -0.7262096
-2.08 0.2920241 420.4430974 -421.2619701 -0.8188727
-1.92 0.4338218 420.3029086 -421.2658328 -0.9629242
-1.75 0.6404660 420.0954043 -421.2602107 -1.1648064
-1.58 0.9320313 419.7886666 -421.2676203 -1.4789537
-1.42 1.3349731 419.3376631 -421.2583836 -1.9207205
-1.25 1.8722892 418.6803389 -421.2700036 -2.5896648
-1.08 2.5446264 417.7343091 -421.2565090 -3.5221999
-0.92 3.2976838 416.3972316 -421.2796962 -4.8824647
-0.75 4.0260250 414.5550707 -421.1992933 -6.6442225
-0.58 4.6183382 412.0976708 -421.3835641 -9.2858933
-0.42 5.0169025 408.9349974 -422.3863100 -13.4513126
-0.25 5.2256230 405.0058870 -422.6401765 -17.6342896
-0.08 5.2745720 400.2779590 -420.2646294 -19.9866704
0.08 5.2002455 394.7432381 -414.7471775 -20.0039394
0.25 5.0370565 388.4126743 -406.0886335 -17.6759592
0.42 4.8039717 381.3110018 -394.7999190 -13.4889172
0.58 4.4778159 373.4742789 -382.7629685 -9.2886896
0.75 4.0357767 364.9528141 -371.5440242 -6.5912101
0.92 3.5091274 355.8139776 -360.5899865 -4.7760089
1.08 2.9979718 346.1371263 -349.5323696 -3.3952433
1.25 2.5836477 335.9995328 -338.5126707 -2.5131380
1.42 2.2832142 325.4644749 -327.4742077 -2.0097328
1.58 2.0187806 314.5789316 -316.3169725 -1.7380409
1.75 1.6277752 303.3858016 -304.7625790 -1.3767773
1.92 1.1564693 291.9443243 -292.8863722 -0.9420480
2.08 0.7698927 280.3243868 -280.9178925 -0.5935058
2.25 0.4961382 268.5850137 -268.9666812 -0.3816675
2.42 0.3181520 256.7683630 -257.0114455 -0.2430825
2.58 0.2044721 244.9021409 -245.0569621 -0.1548212
2.75 0.1298628 233.0040926 -233.1047554 -0.1006628
2.92 0.0824048 221.0857939 -221.1478689 -0.0620750
3.08 0.0522276 209.1546512 -209.1973977 -0.0427465
3.25 0.0340944 197.2153458 -197.2394614 -0.0241156
3.42 0.0215605 185.2707520 -185.2893548 -0.0186028
3.58 0.0140436 173.3227840 -173.3317018 -0.0089178
3.75 0.0087149 161.3726416 -161.3807353 -0.0080937
3.92 0.0059110 149.4211266 -149.4244178 -0.0032911
4.08 0.0037074 137.4687021 -137.4717712 -0.0030691
4.25 0.0024348 125.5156953 -125.5173361 -0.0016409
4.42 0.0015515 113.5623113 -113.5627610 -0.0004497
4.58 0.0009452 101.6086863 -101.6101537 -0.0014673
4.75 0.0007444 89.6549099 -89.6539915 0.0009183
4.92 0.0002996 77.7010249 -77.7026175 -0.0015925
5.08 0.0003615 65.7470845 -65.7456626 0.0014219
5.25 0.0000255 53.7930972 -53.7945912 -0.0014940
5.42 0.0001986 41.8390960 -41.8378317 0.0012643
5.58 -0.0000452 29.8850730 -29.8860785 -0.0010055
5.75 0.0000882 17.9310493 -17.9304071 0.0006423
5.92 -0.0000224 5.9770173 -5.9772439 -0.0002266

1018
NEB/examples/ESM_example/reference/Al001+H_bc3_5/Al001+H_bc3.xml
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NEB/examples/ESM_example/reference/Al001+H_fcp0.axsf
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@ -1,41 +0,0 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
5.7269022594 0.0000000000 0.0000000000
0.0000000000 5.7269022594 0.0000000000
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 -0.0007270471
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 0.7491439021 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
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H 1.4318216933 1.4318216933 0.7878365250 0.0000000000 0.0000000000 -0.0005653021
PRIMCOORD 4
5 1
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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
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Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
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35
NEB/examples/ESM_example/reference/Al001+H_fcp0.crd
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@ -1,35 +0,0 @@
FIRST_IMAGE
ATOMIC_POSITIONS (bohr)
Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
Al 5.4111384300 0.0000000000 0.0000000000 0 0 0
Al 0.0000000000 5.4111384300 0.0000000000 0 0 0
Al 5.4111384300 5.4111384300 0.0000000000 0 0 0
H 0.0000000000 0.0000000000 3.1105536700 0 0 1
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
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Al 5.4111384300 5.4111384300 0.0000000000
H 1.4156768091 1.4156768091 2.4799906227
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS (bohr)
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Al 0.0000000000 5.4111384300 0.0000000000
Al 5.4111384300 5.4111384300 0.0000000000
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 3.9951509609 3.9951509609 2.4799991883
LAST_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 5.4111384300 5.4111384300 3.1105536700

5
NEB/examples/ESM_example/reference/Al001+H_fcp0.dat
View File

@ -1,5 +0,0 @@
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

60
NEB/examples/ESM_example/reference/Al001+H_fcp0.in
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@ -1,60 +0,0 @@
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
lfcpopt = .TRUE.
fcp_mu = -0.332504
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp0'
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc='bc3',
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END

251
NEB/examples/ESM_example/reference/Al001+H_fcp0.int
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1340
NEB/examples/ESM_example/reference/Al001+H_fcp0.out
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File diff suppressed because it is too large Load Diff

42
NEB/examples/ESM_example/reference/Al001+H_fcp0.path
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@ -1,42 +0,0 @@
RESTART INFORMATION
32
50
0
NUMBER OF IMAGES
5
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-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 0.000384736777 0 0 1
Image: 2
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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
1.415676809098 1.415676809098 2.479990622658 -0.000000000000 -0.000000000000 0.000302358031
Image: 3
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2.705750871531 2.705750871531 1.488795269768 -0.000000000000 -0.000000000000 0.000299144968
Image: 4
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Image: 5
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35
NEB/examples/ESM_example/reference/Al001+H_fcp0.xyz
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@ -1,35 +0,0 @@
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 0.0000000000 0.0000000000 1.6460341083
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 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 1.4318216933 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 2.1141428334 2.1141428334 1.3123590477
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 2.8634511297 2.8634511297 1.6460341083

73
NEB/examples/ESM_example/reference/Al001+H_fcp0_1/Al001+H_fcp0.esm1
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@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

708
NEB/examples/ESM_example/reference/Al001+H_fcp0_1/Al001+H_fcp0.xml
View File

@ -1,708 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:13:51">This run was terminated on: 14:13:51 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp0</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
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</atom>
<atom name="Al" index="2">
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</atom>
<atom name="Al" index="3">
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</atom>
<atom name="Al" index="4">
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</atom>
<atom name="H" index="5">
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</atom>
</atomic_positions>
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</a1>
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</a2>
<a3>
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</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
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<spin>
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<spinorbit>false</spinorbit>
</spin>
<bands>
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</tot_charge>
<occupations>smearing</occupations>
</bands>
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</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
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0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
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8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
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</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
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</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
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</pressure>
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</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
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<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
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4
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<w>
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</w>
<efield>
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</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
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</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
9
</n_scf_steps>
<scf_error>
0.7652281433044579E-06
</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
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<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
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</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
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</atom>
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</atom>
<atom name="Al" index="3">
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</atom>
<atom name="Al" index="4">
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</atom>
<atom name="H" index="5">
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</atom>
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<cell>
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</a1>
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</a2>
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</a3>
</cell>
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<nrot>1</nrot>
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<info name="identity">crystal_symmetry</info>
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0.0000000000000000E+00 0.0000000000000000E+00 0.1000000000000000E+01
</rotation>
<fractional_translation>
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</fractional_translation>
<equivalent_atoms nat="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
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0.1000000000000000E+02
</ecutwfc>
<ecutrho>
0.4000000000000000E+02
</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
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32157
</ngm>
<ngms>
32157
</ngms>
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4019
</npwx>
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<b1>
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</b1>
<b2>
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</b2>
<b3>
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</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional> SLA PW PBE PBE</functional>
</dft>
<magnetization>
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<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>
0.0000000000000000E+00
</total>
<absolute>
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</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
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</etot>
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</eband>
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</nelec>
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</num_of_atomic_wfc>
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</fermi_energy>
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</nks>
<occupations_kind>smearing</occupations_kind>
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-0.8232414250704451E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01
0.1785327189030361E+00 0.4742958591200774E-02 0.1604092508822319E-07 0.5168088179630104E-13 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.2500000000000000E+00 -0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4007
</npw>
<eigenvalues>
-0.4155739409517614E+00 -0.3459642804683420E+00 -0.3296250879560082E+00 -0.2688142239589429E+00 -0.2278959166777567E+00
-0.1726596578122108E+00 -0.1679854627280338E+00 -0.1519139345406055E+00 -0.1186808319072795E+00 -0.1126760187460689E+00
-0.7389158661449183E-01
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<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000018E+01
0.9033566918690639E+00 0.5808698521562830E+00 0.7305583499685186E-02 0.1087463452620341E-12 0.1110223024625157E-15
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.2500000000000000E+00 -0.8333333333333326E-01 0.0000000000000000E+00
</k_point>
<npw>
4011
</npw>
<eigenvalues>
-0.4243427173302859E+00 -0.3482024540734601E+00 -0.3021351628589229E+00 -0.2524424423054170E+00 -0.2224445738620100E+00
-0.2047654460717146E+00 -0.1782236988980760E+00 -0.1600623063294544E+00 -0.1490380800435335E+00 -0.1011382142841038E+00
-0.6003902409569579E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000005466E+01
0.1000009994157457E+01 0.1077719702331739E+01 0.1215628550928499E+00 0.1997326675979405E-02 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 0.8333333333333333E-01 0.0000000000000000E+00
</k_point>
<npw>
4016
</npw>
<eigenvalues>
-0.4071596454351631E+00 -0.3798736251384707E+00 -0.2928613309023289E+00 -0.2569920665929289E+00 -0.2217557796488110E+00
-0.2056350252733645E+00 -0.1829575161057805E+00 -0.1672151118680552E+00 -0.1162952232813906E+00 -0.9803886240790541E-01
-0.5213337629723626E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000010789E+01
0.1000005703910932E+01 0.1064798424042923E+01 0.5231059213390826E+00 0.7827072323607354E-14 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4019
</npw>
<eigenvalues>
-0.3986066777721295E+00 -0.3713870321811361E+00 -0.3212623165070730E+00 -0.2935989863913254E+00 -0.2310222499633427E+00
-0.1615734354989704E+00 -0.1509156411407064E+00 -0.1311279034630248E+00 -0.1179988122488203E+00 -0.9966911737253376E-01
-0.8233161948936954E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01
0.1785369998929340E+00 0.4743023065297558E-02 0.1602792459864943E-07 0.5184741524999481E-13 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
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<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 0.4166666666666666E+00 0.0000000000000000E+00
</k_point>
<npw>
4005
</npw>
<eigenvalues>
-0.3825883456837676E+00 -0.3591073316151903E+00 -0.3469734116620521E+00 -0.3258182993689721E+00 -0.2306568891576762E+00
-0.1474615826082333E+00 -0.1283218868696817E+00 -0.1119876093916164E+00 -0.9007324673468761E-01 -0.8803822822095020E-01
-0.8382983896710569E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000001E+01
0.9162608747366741E-03 0.1434181662318679E-08 0.5551115123125783E-16 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
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<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.4166666666666666E+00 0.0000000000000000E+00
</k_point>
<npw>
4005
</npw>
<eigenvalues>
-0.3825883832832320E+00 -0.3591070501840904E+00 -0.3469737714896736E+00 -0.3258181801034029E+00 -0.2306568879516177E+00
-0.1474561879338646E+00 -0.1283215216342158E+00 -0.1119882232561186E+00 -0.9007454746152414E-01 -0.8803462703810279E-01
-0.8382498205344818E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000001E+01
0.9137446334930854E-03 0.1433716534382512E-08 0.5551115123125783E-16 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4019
</npw>
<eigenvalues>
-0.3986066935429245E+00 -0.3713869806666414E+00 -0.3212624421914113E+00 -0.2935988839645554E+00 -0.2310222351906955E+00
-0.1615733712120840E+00 -0.1508986624195821E+00 -0.1311299953655968E+00 -0.1179977831082983E+00 -0.9966735445485096E-01
-0.8232719898577269E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01
0.1785342392630058E+00 0.4707518184870141E-02 0.1605585497888029E-07 0.5179190409876355E-13 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
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<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.8333333333333326E-01 0.0000000000000000E+00
</k_point>
<npw>
4016
</npw>
<eigenvalues>
-0.4071596494405222E+00 -0.3798736145037796E+00 -0.2928613856416369E+00 -0.2569919865184158E+00 -0.2217556629971746E+00
-0.2056352143440356E+00 -0.1829574759912084E+00 -0.1672151192248356E+00 -0.1162988519450660E+00 -0.9803695225373107E-01
-0.5209964475498358E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000010790E+01
0.1000005703205824E+01 0.1064798784504407E+01 0.5231064687291849E+00 0.7882583474838611E-14 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
</band_structure>
<FCP_force>
-0.1484185568616847E-02
</FCP_force>
</output>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_fcp0_2/Al001+H_fcp0.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp0_2/Al001+H_fcp0.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:22: 0">This run was terminated on: 14:22: 0 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp0</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5411138430000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
</atom>
</atomic_positions>
<cell>
<a1>
0.1082227686000000E+02 0.0000000000000000E+00 0.0000000000000000E+00
</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>
0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>
0.0000000000000000E+00
</pressure>
<wmass>
0.9928735092530726E+05
</wmass>
<cell_factor>
0.0000000000000000E+00
</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>
4
</nfit>
<w>
0.0000000000000000E+00
</w>
<efield>
0.0000000000000000E+00
</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
0.0000000000000000E+00
</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
3
</n_scf_steps>
<scf_error>
0.3303204992153654E-06
</scf_error>
</scf_conv>
<opt_conv>
<n_opt_steps>
0
</n_opt_steps>
<grad_norm>
0.3141848388782131E-03
</grad_norm>
</opt_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.1299837929457662E+00 0.1299837929457662E+00 0.2292242447718555E+00
</atom>
</atomic_positions>
<cell>
<a1>
0.1082227686000000E+02 0.0000000000000000E+00 0.0000000000000000E+00
</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
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</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_fcp0_3/Al001+H_fcp0.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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
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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

723
NEB/examples/ESM_example/reference/Al001+H_fcp0_3/Al001+H_fcp0.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:22: 6">This run was terminated on: 14:22: 6 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp0</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
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</atom>
<atom name="Al" index="2">
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</atom>
<atom name="Al" index="3">
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</atom>
<atom name="Al" index="4">
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</atom>
<atom name="H" index="5">
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</atom>
</atomic_positions>
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</a1>
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</a2>
<a3>
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</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
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<spinorbit>false</spinorbit>
</spin>
<bands>
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</tot_charge>
<occupations>smearing</occupations>
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</ecutwfc>
</basis>
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<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
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0.3000000000000000E+00
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0.1000000000000000E-05
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8
</mixing_ndim>
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100
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<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
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</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
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</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
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</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
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<cell_control>
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</pressure>
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</cell_factor>
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1 1 1
1 1 1
1 1 1
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<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
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4
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<efield>
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</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
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</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
4
</n_scf_steps>
<scf_error>
0.4712787148484315E-06
</scf_error>
</scf_conv>
<opt_conv>
<n_opt_steps>
0
</n_opt_steps>
<grad_norm>
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</grad_norm>
</opt_conv>
</convergence_info>
<algorithmic_info>
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<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
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</atom>
<atom name="Al" index="2">
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</atom>
<atom name="Al" index="3">
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</atom>
<atom name="Al" index="4">
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</atom>
<atom name="H" index="5">
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</atom>
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<cell>
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</a1>
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</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>1</nrot>
<space_group>0</space_group>
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<info name="identity">crystal_symmetry</info>
<rotation>
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0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.1000000000000000E+01
</rotation>
<fractional_translation>
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</fractional_translation>
<equivalent_atoms nat="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
<ecutrho>
0.4000000000000000E+02
</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<ngm>
32157
</ngm>
<ngms>
32157
</ngms>
<npwx>
4019
</npwx>
<reciprocal_lattice>
<b1>
0.1000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</b1>
<b2>
0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
</b2>
<b3>
0.0000000000000000E+00 0.0000000000000000E+00 0.4772416668979721E+00
</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional> SLA PW PBE PBE</functional>
</dft>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>
0.0000000000000000E+00
</total>
<absolute>
0.0000000000000000E+00
</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
<total_energy>
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</etot>
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</eband>
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</ehart>
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<ewald>
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</ewald>
<demet>
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</demet>
<potentiostat_contr>
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</potentiostat_contr>
</total_energy>
<band_structure>
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<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>
11
</nbnd>
<nelec>
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</nelec>
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17
</num_of_atomic_wfc>
<wf_collected>false</wf_collected>
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</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>
18
</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="2.000000000000000E-002">mv</smearing>
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</k_point>
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</occupations>
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4019
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73
NEB/examples/ESM_example/reference/Al001+H_fcp0_4/Al001+H_fcp0.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp0_4/Al001+H_fcp0.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:22:12">This run was terminated on: 14:22:12 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
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<nthreads>
1
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<ntasks>
1
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<nbgrp>
1
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<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp0</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5411138430000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
</atom>
</atomic_positions>
<cell>
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</a1>
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<a3>
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</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>
0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
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<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
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<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
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0.7619351755264181E-03 0.2022908729415462E-08 0.5551115123125783E-16 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4019
</npw>
<eigenvalues>
-0.4100322243322990E+00 -0.3751689624925189E+00 -0.3251096833928822E+00 -0.2942828269967585E+00 -0.2268808079146632E+00
-0.1624214756841774E+00 -0.1517860650290632E+00 -0.1346170422563660E+00 -0.1139567050163895E+00 -0.1008567970351075E+00
-0.8099103441359032E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000096E+01
0.1925569113762376E+00 0.5507895880257185E-02 0.1725020910559039E-06 0.2775557561562891E-15 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.8333333333333326E-01 0.0000000000000000E+00
</k_point>
<npw>
4016
</npw>
<eigenvalues>
-0.4175731675636404E+00 -0.3833092098645042E+00 -0.2966049039524337E+00 -0.2571822467832670E+00 -0.2281087468635428E+00
-0.2029472630034209E+00 -0.1836909413449493E+00 -0.1649769476077033E+00 -0.1163528805227297E+00 -0.8807614923624266E-01
-0.5204253574331036E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000025E+01
0.1000042055517987E+01 0.1062953360170189E+01 0.3308692802147733E+00 0.4607425552194400E-14 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
</band_structure>
<forces>
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
-0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 -0.0000000000000000E+00 0.0000000000000000E+00
-0.0000000000000000E+00 -0.0000000000000000E+00 0.0000000000000000E+00
-0.0000000000000000E+00 -0.0000000000000000E+00 -0.3509791488806957E-03
</forces>
<FCP_force>
-0.4243466372207405E-03
</FCP_force>
</output>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_fcp0_5/Al001+H_fcp0.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp0_5/Al001+H_fcp0.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:14:51">This run was terminated on: 14:14:51 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp0</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5411138430000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
</atom>
</atomic_positions>
<cell>
<a1>
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</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>
0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>
0.0000000000000000E+00
</pressure>
<wmass>
0.9928735092530726E+05
</wmass>
<cell_factor>
0.0000000000000000E+00
</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>
4
</nfit>
<w>
0.0000000000000000E+00
</w>
<efield>
0.0000000000000000E+00
</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
0.0000000000000000E+00
</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
10
</n_scf_steps>
<scf_error>
0.2937884328943773E-06
</scf_error>
</scf_conv>
<opt_conv>
<n_opt_steps>
0
</n_opt_steps>
<grad_norm>
0.4499815372144721E-01
</grad_norm>
</opt_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
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</atom>
<atom name="Al" index="2">
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</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5000000000000000E+00 0.5000000000000000E+00 0.2874213726223226E+00
</atom>
</atomic_positions>
<cell>
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</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>1</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation>
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0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.1000000000000000E+01
</rotation>
<fractional_translation>
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</fractional_translation>
<equivalent_atoms nat="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
<ecutrho>
0.4000000000000000E+02
</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<ngm>
32157
</ngm>
<ngms>
32157
</ngms>
<npwx>
4019
</npwx>
<reciprocal_lattice>
<b1>
0.1000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</b1>
<b2>
0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
</b2>
<b3>
0.0000000000000000E+00 0.0000000000000000E+00 0.4772416668979721E+00
</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional> SLA PW PBE PBE</functional>
</dft>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>
0.0000000000000000E+00
</total>
<absolute>
0.0000000000000000E+00
</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
<total_energy>
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</etot>
<eband>
-0.2533175558109773E+02
</eband>
<ehart>
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</ehart>
<vtxc>
-0.4291963931137063E+01
</vtxc>
<etxc>
-0.1998117129421763E+02
</etxc>
<ewald>
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</ewald>
<demet>
-0.5047221312987394E-03
</demet>
<potentiostat_contr>
-0.0000000000000000E+00
</potentiostat_contr>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>
11
</nbnd>
<nelec>
0.1300000000000000E+02
</nelec>
<num_of_atomic_wfc>
17
</num_of_atomic_wfc>
<wf_collected>false</wf_collected>
<fermi_energy>
-0.1654689148218056E+00
</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>
18
</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.8333333333333333E-01 0.0000000000000000E+00
</k_point>
<npw>
3999
</npw>
<eigenvalues>
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-0.2256109565154518E+00 -0.1768035413746150E+00 -0.1500612720753630E+00 -0.1354605311928229E+00 -0.8703910636865665E-01
-0.8687734747929787E-01
</eigenvalues>
<occupations>
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0.1000000000000203E+01 0.1059363984434176E+01 0.3288485379937922E-02 0.5050794660843572E-06 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4011
</npw>
<eigenvalues>
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-0.2047212405493275E+00 -0.1781777460700112E+00 -0.1600226210637084E+00 -0.1489989880383394E+00 -0.1010968762893534E+00
-0.5995436363566116E-01
</eigenvalues>
<occupations>
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0.1000010014602987E+01 0.1077678503318909E+01 0.1216054865155011E+00 0.1999145237341571E-02 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.4166666666666666E+00 0.0000000000000000E+00
</k_point>
<npw>
4016
</npw>
<eigenvalues>
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-0.2055898337776771E+00 -0.1829122429761483E+00 -0.1671770863545619E+00 -0.1162517304010934E+00 -0.9799948566824984E-01
-0.5212834611867012E-01
</eigenvalues>
<occupations>
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0.1000005719592194E+01 0.1064836882114090E+01 0.5233266844272764E+00 0.7827072323607354E-14 0.0000000000000000E+00
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41
NEB/examples/ESM_example/reference/Al001+H_fcp1.axsf
View File

@ -1,41 +0,0 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
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35
NEB/examples/ESM_example/reference/Al001+H_fcp1.crd
View File

@ -1,35 +0,0 @@
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5
NEB/examples/ESM_example/reference/Al001+H_fcp1.dat
View File

@ -1,5 +0,0 @@
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62
NEB/examples/ESM_example/reference/Al001+H_fcp1.in
View File

@ -1,62 +0,0 @@
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
lfcpopt = .TRUE.
fcp_mu = -0.369253
fcp_tot_charge_first = 0.021755
fcp_tot_charge_last = 0.022195
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp1'
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc='bc3',
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
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Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
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Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END

251
NEB/examples/ESM_example/reference/Al001+H_fcp1.int
View File

@ -1,251 +0,0 @@
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1180
NEB/examples/ESM_example/reference/Al001+H_fcp1.out
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42
NEB/examples/ESM_example/reference/Al001+H_fcp1.path
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@ -1,42 +0,0 @@
RESTART INFORMATION
28
50
0
NUMBER OF IMAGES
5
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-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 0.000621630713 0 0 1
Image: 2
-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
1.395792655485 1.395792655485 2.484046719327 -0.000000000000 -0.000000000000 -0.000289350881
Image: 3
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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
2.705559538116 2.705559538116 1.519462000858 0.000000000000 0.000000000000 0.000539214826
Image: 4
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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
4.015387308081 4.015387308081 2.483994200662 0.000000000000 0.000000000000 -0.000295068301
Image: 5
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0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000
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5.411138430000 5.411138430000 3.110553670000 0.000000000000 0.000000000000 0.000611927110

35
NEB/examples/ESM_example/reference/Al001+H_fcp1.xyz
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@ -1,35 +0,0 @@
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 0.0000000000 0.0000000000 1.6460341083
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 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 1.4317204441 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 2.1248514471 2.1248514471 1.3144731173
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 2.8634511297 2.8634511297 1.6460341083

73
NEB/examples/ESM_example/reference/Al001+H_fcp1_1/Al001+H_fcp1.esm1
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@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

708
NEB/examples/ESM_example/reference/Al001+H_fcp1_1/Al001+H_fcp1.xml
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@ -1,708 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:22:40">This run was terminated on: 14:22:40 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp1</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5411138430000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
</atom>
</atomic_positions>
<cell>
<a1>
0.1082227686000000E+02 0.0000000000000000E+00 0.0000000000000000E+00
</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
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-0.4006106766181966E+00 -0.3772765581205978E+00 -0.3651910024378853E+00 -0.3440436336222762E+00 -0.2483325384339124E+00
-0.1653334309982339E+00 -0.1461271016829443E+00 -0.1298734607270936E+00 -0.1083711098036571E+00 -0.1062536838442786E+00
-0.1020052801776475E+00
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000001E+01
0.7663277878247610E-03 0.9904752018563556E-09 0.5551115123125783E-16 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4019
</npw>
<eigenvalues>
-0.4167012714671577E+00 -0.3895670072853104E+00 -0.3393644376141172E+00 -0.3118036786165476E+00 -0.2487600768937155E+00
-0.1794590027059134E+00 -0.1691213459479284E+00 -0.1492878918912606E+00 -0.1359423547233182E+00 -0.1178431478769228E+00
-0.1002357393007621E+00
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000001E+01
0.1645662440028687E+00 0.4712911378245421E-02 0.1524523501883479E-07 0.3830269434956790E-13 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.8333333333333326E-01 0.0000000000000000E+00
</k_point>
<npw>
4016
</npw>
<eigenvalues>
-0.4252698168493224E+00 -0.3980588245766180E+00 -0.3107828679887448E+00 -0.2751946883859221E+00 -0.2397226754713354E+00
-0.2238183953324621E+00 -0.2011108107018278E+00 -0.1850862079124797E+00 -0.1344027216526745E+00 -0.1160829340652059E+00
-0.7005449753880562E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000013819E+01
0.1000005842463548E+01 0.1065396747921393E+01 0.4972734507929880E+00 0.6883382752675971E-14 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
</band_structure>
<FCP_force>
-0.1792991480516481E-02
</FCP_force>
</output>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_fcp1_2/Al001+H_fcp1.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp1_2/Al001+H_fcp1.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:32:22">This run was terminated on: 14:32:22 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp1</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5411138430000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
</atom>
</atomic_positions>
<cell>
<a1>
0.1082227686000000E+02 0.0000000000000000E+00 0.0000000000000000E+00
</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>
0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>
0.0000000000000000E+00
</pressure>
<wmass>
0.9928735092530726E+05
</wmass>
<cell_factor>
0.0000000000000000E+00
</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>
4
</nfit>
<w>
0.0000000000000000E+00
</w>
<efield>
0.0000000000000000E+00
</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
0.0000000000000000E+00
</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
4
</n_scf_steps>
<scf_error>
0.3660076565072138E-06
</scf_error>
</scf_conv>
<opt_conv>
<n_opt_steps>
0
</n_opt_steps>
<grad_norm>
0.1659439554146196E-02
</grad_norm>
</opt_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.1296597205350008E+00 0.1296597205350008E+00 0.2285845935773604E+00
</atom>
</atomic_positions>
<cell>
<a1>
0.1082227686000000E+02 0.0000000000000000E+00 0.0000000000000000E+00
</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>1</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation>
0.1000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.1000000000000000E+01
</rotation>
<fractional_translation>
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</fractional_translation>
<equivalent_atoms nat="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
<ecutrho>
0.4000000000000000E+02
</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<ngm>
32157
</ngm>
<ngms>
32157
</ngms>
<npwx>
4019
</npwx>
<reciprocal_lattice>
<b1>
0.1000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</b1>
<b2>
0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
</b2>
<b3>
0.0000000000000000E+00 0.0000000000000000E+00 0.4772416668979721E+00
</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional> SLA PW PBE PBE</functional>
</dft>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>
0.0000000000000000E+00
</total>
<absolute>
0.0000000000000000E+00
</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
<total_energy>
<etot>
-0.2533464064813408E+02
</etot>
<eband>
-0.2533464064813408E+02
</eband>
<ehart>
0.9195653003454993E+02
</ehart>
<vtxc>
-0.4286836291226001E+01
</vtxc>
<etxc>
-0.1997634334575951E+02
</etxc>
<ewald>
0.8631435167009394E+02
</ewald>
<demet>
-0.3974001784174673E-03
</demet>
<potentiostat_contr>
-0.6007199357912079E-02
</potentiostat_contr>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>
11
</nbnd>
<nelec>
0.1296739425095831E+02
</nelec>
<num_of_atomic_wfc>
17
</num_of_atomic_wfc>
<wf_collected>false</wf_collected>
<fermi_energy>
-0.1842374285047305E+00
</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>
18
</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.8333333333333333E-01 0.0000000000000000E+00
</k_point>
<npw>
3999
</npw>
<eigenvalues>
-0.4588409337707122E+00 -0.3509446495686173E+00 -0.3161806013136506E+00 -0.2803243484298402E+00 -0.2524827675073729E+00
-0.2380539404375913E+00 -0.1966547731720782E+00 -0.1558816713105146E+00 -0.1529506852367883E+00 -0.1068638707020072E+00
-0.1061229717229219E+00
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01
0.1000000000110005E+01 0.1074961048348957E+01 0.1685359239445017E-05 0.1916103224974819E-06 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4011
</npw>
<eigenvalues>
-0.4505439877456575E+00 -0.3731852543571799E+00 -0.3225267106189418E+00 -0.2758006509816061E+00 -0.2387347741727071E+00
-0.2234400200440290E+00 -0.1989119350469667E+00 -0.1791808276807739E+00 -0.1583771794784093E+00 -0.1151653490975344E+00
-0.7684763669455463E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000058077E+01
0.1000010336176160E+01 0.1082664063168194E+01 0.1348157347284932E+00 0.9385090999958212E-05 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.4166666666666666E+00 0.0000000000000000E+00
</k_point>
<npw>
4016
</npw>
<eigenvalues>
-0.4357690325567845E+00 -0.4014327437027143E+00 -0.3147434657042494E+00 -0.2762450199012166E+00 -0.2456056138928364E+00
-0.2197507715174858E+00 -0.2022151313221525E+00 -0.1829294679245597E+00 -0.1351390352761750E+00 -0.1057207716724171E+00
-0.6964115002709373E-01
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73
NEB/examples/ESM_example/reference/Al001+H_fcp1_3/Al001+H_fcp1.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp1_3/Al001+H_fcp1.xml
View File

@ -1,723 +0,0 @@
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</npool>
<ndiag>
4
</ndiag>
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<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp1</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
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</atom>
<atom name="Al" index="2">
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</atom>
<atom name="Al" index="3">
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</atom>
<atom name="Al" index="4">
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</atom>
<atom name="H" index="5">
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</atom>
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</a2>
<a3>
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</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
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<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>
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</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
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0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
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</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
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</pressure>
<wmass>
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</wmass>
<cell_factor>
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</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
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<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>
4
</nfit>
<w>
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<efield>
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</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
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</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
7
</n_scf_steps>
<scf_error>
0.9719677541794692E-06
</scf_error>
</scf_conv>
<opt_conv>
<n_opt_steps>
0
</n_opt_steps>
<grad_norm>
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</grad_norm>
</opt_conv>
</convergence_info>
<algorithmic_info>
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<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
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<species name="Al">
<mass>
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</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
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</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
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</cell>
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<nrot>1</nrot>
<space_group>0</space_group>
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<info name="identity">crystal_symmetry</info>
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</fractional_translation>
<equivalent_atoms nat="5">
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</equivalent_atoms>
</symmetry>
</symmetries>
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<gamma_only>false</gamma_only>
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</ecutwfc>
<ecutrho>
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</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
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32157
</ngm>
<ngms>
32157
</ngms>
<npwx>
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</reciprocal_lattice>
</basis_set>
<dft>
<functional> SLA PW PBE PBE</functional>
</dft>
<magnetization>
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<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>
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</total>
<absolute>
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</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
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</etot>
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</eband>
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</ehart>
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</etxc>
<ewald>
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</ewald>
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</demet>
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11
</nbnd>
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</nelec>
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17
</num_of_atomic_wfc>
<wf_collected>false</wf_collected>
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</fermi_energy>
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<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
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<nks>
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</nks>
<occupations_kind>smearing</occupations_kind>
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-0.4535485928722166E+00 -0.4036289850050092E+00 -0.3092338567693039E+00 -0.2753329762705922E+00 -0.2550013761550550E+00
-0.2164455670246620E+00 -0.2024080018927885E+00 -0.1781924836394101E+00 -0.1391453071904472E+00 -0.8686585175504555E-01
-0.7062079960305181E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01
0.1000583757738073E+01 0.1059986334405928E+01 0.9762877557034355E-01 0.5597189378647727E-12 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4019
</npw>
<eigenvalues>
-0.4473191515603187E+00 -0.3952751249250284E+00 -0.3455353504238136E+00 -0.3125696580983115E+00 -0.2269212261689605E+00
-0.1823269938942670E+00 -0.1693083327364255E+00 -0.1546797787560769E+00 -0.1336212901864885E+00 -0.1185926351035498E+00
-0.9512422600434503E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000001151212793E+01
0.2688803354403720E+00 0.3736476106154796E-02 0.6093557595177046E-06 0.1221245327087672E-14 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 0.4166666666666666E+00 0.0000000000000000E+00
</k_point>
<npw>
4005
</npw>
<eigenvalues>
-0.4387137147102002E+00 -0.3823922543228693E+00 -0.3669546979788725E+00 -0.3456270606886219E+00 -0.2109140338426496E+00
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-0.1067357098557406E+00
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<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1006199900553572E+01
0.1055060033771649E-03 0.1967262297508654E-08 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
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<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.4166666666666666E+00 0.0000000000000000E+00
</k_point>
<npw>
4005
</npw>
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-0.4387137140268441E+00 -0.3823922643425821E+00 -0.3669546860323032E+00 -0.3456270623144953E+00 -0.2109140474423286E+00
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-0.1067356811938033E+00
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0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1006199869586816E+01
0.1054998550774067E-03 0.1967388085777344E-08 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00
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<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4019
</npw>
<eigenvalues>
-0.4473191507943313E+00 -0.3952751289851030E+00 -0.3455353464124892E+00 -0.3125696553227940E+00 -0.2269212426793631E+00
-0.1823269276944960E+00 -0.1693084000987565E+00 -0.1546797536991464E+00 -0.1336212419959263E+00 -0.1185927382999517E+00
-0.9512423363686232E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000001151199450E+01
0.2688766396655462E+00 0.3736590059616185E-02 0.6093444528398884E-06 0.1221245327087672E-14 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.8333333333333326E-01 0.0000000000000000E+00
</k_point>
<npw>
4016
</npw>
<eigenvalues>
-0.4535485925686045E+00 -0.4036289871708738E+00 -0.3092338559748661E+00 -0.2753329782841291E+00 -0.2550013646210443E+00
-0.2164456280470287E+00 -0.2024079362585485E+00 -0.1781924896697805E+00 -0.1391452963922685E+00 -0.8686610931534851E-01
-0.7062107964137125E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01
0.1000583740423997E+01 0.1059986945612420E+01 0.9762894219559964E-01 0.5597189378647727E-12 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
</band_structure>
<forces>
0.0000000000000000E+00 0.0000000000000000E+00 -0.0000000000000000E+00
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0.0000000000000000E+00 -0.0000000000000000E+00 0.0000000000000000E+00
-0.0000000000000000E+00 -0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.4673468332313552E-03
</forces>
<FCP_force>
-0.3818718104121044E-03
</FCP_force>
</output>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_fcp1_4/Al001+H_fcp1.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp1_4/Al001+H_fcp1.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:32:35">This run was terminated on: 14:32:35 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp1</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5411138430000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
</atom>
</atomic_positions>
<cell>
<a1>
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</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>
0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>
0.0000000000000000E+00
</pressure>
<wmass>
0.9928735092530726E+05
</wmass>
<cell_factor>
0.0000000000000000E+00
</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>
4
</nfit>
<w>
0.0000000000000000E+00
</w>
<efield>
0.0000000000000000E+00
</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
0.0000000000000000E+00
</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
4
</n_scf_steps>
<scf_error>
0.3503546559966279E-06
</scf_error>
</scf_conv>
<opt_conv>
<n_opt_steps>
0
</n_opt_steps>
<grad_norm>
0.1500390422119624E-03
</grad_norm>
</opt_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
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</atom>
<atom name="Al" index="2">
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</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.3703474673118491E+00 0.3703474673118491E+00 0.2285819230579325E+00
</atom>
</atomic_positions>
<cell>
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</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>1</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation>
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0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.1000000000000000E+01
</rotation>
<fractional_translation>
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</fractional_translation>
<equivalent_atoms nat="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
<ecutrho>
0.4000000000000000E+02
</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<ngm>
32157
</ngm>
<ngms>
32157
</ngms>
<npwx>
4019
</npwx>
<reciprocal_lattice>
<b1>
0.1000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</b1>
<b2>
0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
</b2>
<b3>
0.0000000000000000E+00 0.0000000000000000E+00 0.4772416668979721E+00
</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional> SLA PW PBE PBE</functional>
</dft>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>
0.0000000000000000E+00
</total>
<absolute>
0.0000000000000000E+00
</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
<total_energy>
<etot>
-0.2533464062404994E+02
</etot>
<eband>
-0.2533464062404994E+02
</eband>
<ehart>
0.9195658997395370E+02
</ehart>
<vtxc>
-0.4286842612357448E+01
</vtxc>
<etxc>
-0.1997634833316312E+02
</etxc>
<ewald>
0.8631440064663852E+02
</ewald>
<demet>
-0.3973689786156225E-03
</demet>
<potentiostat_contr>
-0.6007837034755369E-02
</potentiostat_contr>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>
11
</nbnd>
<nelec>
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</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_fcp1_5/Al001+H_fcp1.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
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-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp1_5/Al001+H_fcp1.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:24: 4">This run was terminated on: 14:24: 4 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp1</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
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<atom name="Al" index="1">
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</atom>
<atom name="Al" index="2">
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</atom>
<atom name="Al" index="3">
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</atom>
<atom name="Al" index="4">
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</atom>
<atom name="H" index="5">
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</atom>
</atomic_positions>
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</a1>
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</a2>
<a3>
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</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
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0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
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0.1000000000000000E+02
</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
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0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
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</pressure>
<wmass>
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</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
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<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
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4
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<w>
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</w>
<efield>
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</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
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</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
9
</n_scf_steps>
<scf_error>
0.7802116226692774E-06
</scf_error>
</scf_conv>
<opt_conv>
<n_opt_steps>
0
</n_opt_steps>
<grad_norm>
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</grad_norm>
</opt_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
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</atom>
<atom name="Al" index="2">
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</atom>
<atom name="Al" index="3">
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</atom>
<atom name="Al" index="4">
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</atom>
<atom name="H" index="5">
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</atom>
</atomic_positions>
<cell>
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</a1>
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</a2>
<a3>
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</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>1</nrot>
<space_group>0</space_group>
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<info name="identity">crystal_symmetry</info>
<rotation>
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0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.1000000000000000E+01
</rotation>
<fractional_translation>
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</fractional_translation>
<equivalent_atoms nat="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
<ecutrho>
0.4000000000000000E+02
</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<ngm>
32157
</ngm>
<ngms>
32157
</ngms>
<npwx>
4019
</npwx>
<reciprocal_lattice>
<b1>
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</b1>
<b2>
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</b2>
<b3>
0.0000000000000000E+00 0.0000000000000000E+00 0.4772416668979721E+00
</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional> SLA PW PBE PBE</functional>
</dft>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>
0.0000000000000000E+00
</total>
<absolute>
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</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
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</etot>
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</eband>
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</ehart>
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</ewald>
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</demet>
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</potentiostat_contr>
</total_energy>
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11
</nbnd>
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</nelec>
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</num_of_atomic_wfc>
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</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>
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</nks>
<occupations_kind>smearing</occupations_kind>
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41
NEB/examples/ESM_example/reference/Al001+H_fcp2.axsf
View File

@ -1,41 +0,0 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
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35
NEB/examples/ESM_example/reference/Al001+H_fcp2.crd
View File

@ -1,35 +0,0 @@
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5
NEB/examples/ESM_example/reference/Al001+H_fcp2.dat
View File

@ -1,5 +0,0 @@
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62
NEB/examples/ESM_example/reference/Al001+H_fcp2.in
View File

@ -1,62 +0,0 @@
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
lfcpopt = .TRUE.
fcp_mu = -0.295755,
fcp_tot_charge_first = -0.021744,
fcp_tot_charge_last = -0.021744,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp2'
outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc='bc3',
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
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H 1.00794 H.pbe-van_ak.UPF
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FIRST_IMAGE
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END_POSITIONS
K_POINTS automatic
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CELL_PARAMETERS bohr
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END_ENGINE_INPUT
END

251
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937
NEB/examples/ESM_example/reference/Al001+H_fcp2.out
View File

@ -1,937 +0,0 @@
Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 20:22: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 2 processor cores
Number of MPI processes: 1
Threads/MPI process: 2
parsing_file_name: Al001+H_fcp2.in
Reading input from pw_1.in
Reading input from pw_2.in
initial path length = 7.6525 bohr
initial inter-image distance = 1.9131 bohr
string_method = neb
restart_mode = from_scratch
opt_scheme = broyden
num_of_images = 5
nstep_path = 50
CI_scheme = no-CI
first_last_opt = F
use_freezing = F
ds = 1.0000 a.u.
k_max = 0.1000 a.u.
k_min = 0.1000 a.u.
suggested k_max = 0.6169 a.u.
suggested k_min = 0.6169 a.u.
path_thr = 0.0500 eV / A
target Fermi energy = -4.0240 eV
Fermi_thr = 0.0136 V
------------------------------ iteration 1 ------------------------------
tcpu = 0.0 self-consistency for image 1
tcpu = 10.9 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 23.4 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 36.3 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 48.3 self-consistency for image 5
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.538536 eV
activation energy (<-) = 0.538538 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.1789158 1.140507 F
3 -688.7790463 1.048407 F
4 -689.1790100 1.141641 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.975833 -0.048118 -0.021744
3 -3.978923 -0.045029 -0.021744
4 -3.971732 -0.052219 -0.021744
5 -4.010575 -0.013377 -0.021744
path length = 7.653 bohr
inter-image distance = 1.913 bohr
------------------------------ iteration 2 ------------------------------
tcpu = 59.1 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 64.9 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 69.7 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.527469 eV
activation energy (<-) = 0.527471 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.1920463 1.115553 F
3 -688.7901135 1.044113 F
4 -689.1920709 1.117315 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.969557 -0.054395 -0.021390
3 -3.979512 -0.044439 -0.021413
4 -3.969112 -0.054840 -0.021360
5 -4.010575 -0.013377 -0.021744
path length = 7.653 bohr
inter-image distance = 1.913 bohr
------------------------------ iteration 3 ------------------------------
tcpu = 75.4 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 87.6 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 99.6 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.354800 eV
activation energy (<-) = 0.354802 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3532952 0.504630 F
3 -688.9627822 0.896796 F
4 -689.3534527 0.503905 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.812858 -0.211094 -0.023034
3 -3.885076 -0.138876 -0.020071
4 -3.812984 -0.210967 -0.023017
5 -4.010575 -0.013377 -0.021744
path length = 7.726 bohr
inter-image distance = 1.932 bohr
------------------------------ iteration 4 ------------------------------
tcpu = 111.8 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 125.4 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 137.1 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.207198 eV
activation energy (<-) = 0.207200 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3617959 0.505279 F
3 -689.1103846 0.701779 F
4 -689.3614232 0.509897 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.768098 -0.255853 -0.020820
3 -3.741415 -0.282537 -0.022045
4 -3.771102 -0.252849 -0.020778
5 -4.010575 -0.013377 -0.021744
path length = 7.919 bohr
inter-image distance = 1.980 bohr
------------------------------ iteration 5 ------------------------------
tcpu = 149.0 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 158.1 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 164.8 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.228916 eV
activation energy (<-) = 0.228918 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3804876 0.268312 F
3 -689.0886668 0.728543 F
4 -689.3802587 0.271344 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.614449 -0.409503 -0.028549
3 -3.846894 -0.177058 -0.018162
4 -3.617567 -0.406384 -0.028416
5 -4.010575 -0.013377 -0.021744
path length = 7.869 bohr
inter-image distance = 1.967 bohr
------------------------------ iteration 6 ------------------------------
tcpu = 173.9 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 178.9 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 185.8 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.220066 eV
activation energy (<-) = 0.220068 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3716524 0.308071 F
3 -689.0975167 0.723584 F
4 -689.3715048 0.312321 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.887398 -0.136554 -0.016178
3 -3.959822 -0.064130 -0.012814
4 -3.887349 -0.136602 -0.016140
5 -4.010575 -0.013377 -0.021744
path length = 7.878 bohr
inter-image distance = 1.969 bohr
------------------------------ iteration 7 ------------------------------
tcpu = 190.8 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 195.7 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 201.7 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.213290 eV
activation energy (<-) = 0.213293 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3707273 0.300479 F
3 -689.1042920 0.710701 F
4 -689.3705413 0.304301 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.986516 -0.037435 -0.012053
3 -3.995265 -0.028686 -0.010876
4 -3.990534 -0.033418 -0.012014
5 -4.010575 -0.013377 -0.021744
path length = 7.874 bohr
inter-image distance = 1.968 bohr
------------------------------ iteration 8 ------------------------------
tcpu = 206.5 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 216.4 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 227.5 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.091189 eV
activation energy (<-) = 0.091191 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3735938 0.441372 F
3 -689.2263933 0.427051 F
4 -689.3735475 0.442502 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.058307 0.034356 -0.010923
3 -3.930097 -0.093854 -0.010010
4 -4.059042 0.035090 -0.011004
5 -4.010575 -0.013377 -0.021744
path length = 7.955 bohr
inter-image distance = 1.989 bohr
------------------------------ iteration 9 ------------------------------
tcpu = 237.7 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 241.8 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 247.2 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.088258 eV
activation energy (<-) = 0.088260 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3741370 0.404696 F
3 -689.2293249 0.411077 F
4 -689.3741137 0.405744 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.041599 0.017648 -0.011464
3 -3.900199 -0.123752 -0.011258
4 -4.041152 0.017201 -0.011521
5 -4.010575 -0.013377 -0.021744
path length = 7.961 bohr
inter-image distance = 1.990 bohr
------------------------------ iteration 10 ------------------------------
tcpu = 252.2 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 258.8 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 266.3 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.073068 eV
activation energy (<-) = 0.073070 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3731893 0.464045 F
3 -689.2445142 0.358794 F
4 -689.3730176 0.465717 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.036609 0.012657 -0.011997
3 -3.974841 -0.049110 -0.007519
4 -4.042080 0.018129 -0.012019
5 -4.010575 -0.013377 -0.021744
path length = 8.010 bohr
inter-image distance = 2.002 bohr
------------------------------ iteration 11 ------------------------------
tcpu = 272.1 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 278.5 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 285.4 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.080548 eV
activation energy (<-) = 0.080550 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3744155 0.389223 F
3 -689.2370350 0.384766 F
4 -689.3740943 0.389896 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.023661 -0.000291 -0.012379
3 -4.012309 -0.011642 -0.006036
4 -4.044818 0.020866 -0.011471
5 -4.010575 -0.013377 -0.021744
path length = 7.985 bohr
inter-image distance = 1.996 bohr
------------------------------ iteration 12 ------------------------------
tcpu = 291.8 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 296.6 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 301.8 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.074542 eV
activation energy (<-) = 0.074544 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3746668 0.350788 F
3 -689.2430407 0.361986 F
4 -689.3745106 0.351456 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.022781 -0.001170 -0.012371
3 -4.016711 -0.007240 -0.005684
4 -4.029346 0.005394 -0.012101
5 -4.010575 -0.013377 -0.021744
path length = 8.004 bohr
inter-image distance = 2.001 bohr
------------------------------ iteration 13 ------------------------------
tcpu = 306.6 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 314.1 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 325.3 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.035266 eV
activation energy (<-) = 0.035268 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3716672 0.287319 F
3 -689.2823161 0.069718 F
4 -689.3714464 0.288626 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.011085 -0.012867 -0.012382
3 -3.980756 -0.043195 -0.005466
4 -4.013903 -0.010048 -0.012264
5 -4.010575 -0.013377 -0.021744
path length = 8.315 bohr
inter-image distance = 2.079 bohr
------------------------------ iteration 14 ------------------------------
tcpu = 332.9 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 337.9 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 344.2 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.034346 eV
activation energy (<-) = 0.034348 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3720625 0.273334 F
3 -689.2832361 0.049049 F
4 -689.3718236 0.274709 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.010594 -0.013357 -0.012369
3 -3.976622 -0.047329 -0.005728
4 -4.015789 -0.008163 -0.012158
5 -4.010575 -0.013377 -0.021744
path length = 8.341 bohr
inter-image distance = 2.085 bohr
------------------------------ iteration 15 ------------------------------
tcpu = 349.2 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 355.1 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 363.8 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.033297 eV
activation energy (<-) = 0.033299 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3744566 0.203865 F
3 -689.2842854 0.018450 F
4 -689.3741110 0.204876 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.993402 -0.030549 -0.012712
3 -4.009344 -0.014607 -0.004299
4 -4.011517 -0.012434 -0.011912
5 -4.010575 -0.013377 -0.021744
path length = 8.432 bohr
inter-image distance = 2.108 bohr
------------------------------ iteration 16 ------------------------------
tcpu = 369.7 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 374.3 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 382.3 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.033699 eV
activation energy (<-) = 0.033702 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3739033 0.232837 F
3 -689.2838830 0.016644 F
4 -689.3738274 0.233679 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.012648 -0.011304 -0.012104
3 -4.020029 -0.003922 -0.003857
4 -4.008094 -0.015858 -0.012287
5 -4.010575 -0.013377 -0.021744
path length = 8.376 bohr
inter-image distance = 2.094 bohr
------------------------------ iteration 17 ------------------------------
tcpu = 386.9 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 392.1 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 395.1 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.014479 eV
activation energy (<-) = 0.014481 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3745976 0.225346 F
3 -689.3031038 0.020511 F
4 -689.3744899 0.226637 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.019666 -0.004285 -0.011762
3 -4.025326 0.001374 -0.003739
4 -4.018847 -0.005104 -0.011808
5 -4.010575 -0.013377 -0.021744
path length = 8.374 bohr
inter-image distance = 2.093 bohr
------------------------------ iteration 18 ------------------------------
tcpu = 400.3 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 410.8 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 417.3 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.033348 eV
activation energy (<-) = 0.033350 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3695991 0.277361 F
3 -689.2842340 0.005453 F
4 -689.3693550 0.276898 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.979496 -0.044456 -0.011633
3 -4.018840 -0.005111 -0.003770
4 -3.978892 -0.045060 -0.011654
5 -4.010575 -0.013377 -0.021744
path length = 8.337 bohr
inter-image distance = 2.084 bohr
------------------------------ iteration 19 ------------------------------
tcpu = 427.9 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 436.4 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 442.2 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.033482 eV
activation energy (<-) = 0.033484 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3808638 0.012194 F
3 -689.2841006 0.005637 F
4 -689.3808829 0.013385 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.000213 -0.023738 -0.011776
3 -4.021012 -0.002939 -0.003745
4 -3.997918 -0.026034 -0.011828
5 -4.010575 -0.013377 -0.021744
path length = 8.351 bohr
inter-image distance = 2.088 bohr
------------------------------ iteration 20 ------------------------------
tcpu = 450.6 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 454.7 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 458.6 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.033472 eV
activation energy (<-) = 0.033474 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3809131 0.001925 F
3 -689.2841104 0.006144 F
4 -689.3809423 0.002778 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -3.991409 -0.032542 -0.011940
3 -4.021351 -0.002601 -0.003713
4 -3.987921 -0.036030 -0.012066
5 -4.010575 -0.013377 -0.021744
path length = 8.350 bohr
inter-image distance = 2.088 bohr
------------------------------ iteration 21 ------------------------------
tcpu = 463.0 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 466.0 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 469.1 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.033478 eV
activation energy (<-) = 0.033480 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3807545 0.001773 F
3 -689.2841044 0.005188 F
4 -689.3806999 0.002868 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.004238 -0.019714 -0.011333
3 -4.022758 -0.001194 -0.003634
4 -4.007951 -0.016000 -0.011208
5 -4.010575 -0.013377 -0.021744
path length = 8.350 bohr
inter-image distance = 2.088 bohr
------------------------------ iteration 22 ------------------------------
tcpu = 472.0 self-consistency for image 2
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 474.8 self-consistency for image 3
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
tcpu = 477.7 self-consistency for image 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
activation energy (->) = 0.033481 eV
activation energy (<-) = 0.033483 eV
image energy (eV) error (eV/A) frozen
1 -689.3175825 0.006427 T
2 -689.3805845 0.002747 F
3 -689.2841014 0.006298 F
4 -689.3818834 0.002485 F
5 -689.3175845 0.006088 T
image Fermi energy (eV) error (V) tot_charge
1 -4.010832 -0.013119 -0.021744
2 -4.019203 -0.004749 -0.010738
3 -4.023592 -0.000360 -0.003598
4 -4.022348 -0.001603 -0.010725
5 -4.010575 -0.013377 -0.021744
path length = 8.350 bohr
inter-image distance = 2.088 bohr
---------------------------------------------------------------------------
neb: convergence achieved in 22 iterations
NEB : 9m42.18s CPU 7m59.95s WALL
This run was terminated on: 20:30: 7 26Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

42
NEB/examples/ESM_example/reference/Al001+H_fcp2.path
View File

@ -1,42 +0,0 @@
RESTART INFORMATION
22
50
0
NUMBER OF IMAGES
5
ENERGIES, POSITIONS AND GRADIENTS
Image: 1
-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 0.000124985487 0 0 1
Image: 2
-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
1.408097884909 1.408097884909 2.485146219228 -0.000000000000 -0.000000000000 0.000046365508
Image: 3
-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
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

35
NEB/examples/ESM_example/reference/Al001+H_fcp2.xyz
View File

@ -1,35 +0,0 @@
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 0.0000000000 0.0000000000 1.6460341083
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 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 1.4317579518 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 2.1184647597 2.1184647597 1.3152116370
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 2.8634511297 2.8634511297 1.6460341083

73
NEB/examples/ESM_example/reference/Al001+H_fcp2_1/Al001+H_fcp2.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

708
NEB/examples/ESM_example/reference/Al001+H_fcp2_1/Al001+H_fcp2.xml
View File

@ -1,708 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:32:47">This run was terminated on: 14:32:47 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp2</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5411138430000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
</atom>
</atomic_positions>
<cell>
<a1>
0.1082227686000000E+02 0.0000000000000000E+00 0.0000000000000000E+00
</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>
0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>
0.0000000000000000E+00
</pressure>
<wmass>
0.9928735092530726E+05
</wmass>
<cell_factor>
0.0000000000000000E+00
</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>
4
</nfit>
<w>
0.0000000000000000E+00
</w>
<efield>
0.0000000000000000E+00
</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
0.0000000000000000E+00
</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
9
</n_scf_steps>
<scf_error>
0.8911031430930263E-06
</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
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</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_fcp2_2/Al001+H_fcp2.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp2_2/Al001+H_fcp2.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:40:57">This run was terminated on: 14:40:57 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp2</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5411138430000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
</atom>
</atomic_positions>
<cell>
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</a1>
<a2>
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</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>
0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>
0.0000000000000000E+00
</pressure>
<wmass>
0.9928735092530726E+05
</wmass>
<cell_factor>
0.0000000000000000E+00
</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>
4
</nfit>
<w>
0.0000000000000000E+00
</w>
<efield>
0.0000000000000000E+00
</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
0.0000000000000000E+00
</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
4
</n_scf_steps>
<scf_error>
0.8826932831729945E-06
</scf_error>
</scf_conv>
<opt_conv>
<n_opt_steps>
0
</n_opt_steps>
<grad_norm>
0.3544907546366697E-02
</grad_norm>
</opt_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
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</atom>
<atom name="Al" index="2">
0.5000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.1296018515174793E+00 0.1296018515174793E+00 0.2291939344232678E+00
</atom>
</atomic_positions>
<cell>
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</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>1</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation>
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0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.1000000000000000E+01
</rotation>
<fractional_translation>
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</fractional_translation>
<equivalent_atoms nat="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
<ecutrho>
0.4000000000000000E+02
</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<ngm>
32157
</ngm>
<ngms>
32157
</ngms>
<npwx>
4019
</npwx>
<reciprocal_lattice>
<b1>
0.1000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</b1>
<b2>
0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
</b2>
<b3>
0.0000000000000000E+00 0.0000000000000000E+00 0.4772416668979721E+00
</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional> SLA PW PBE PBE</functional>
</dft>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>
0.0000000000000000E+00
</total>
<absolute>
0.0000000000000000E+00
</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
<total_energy>
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</etot>
<eband>
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</eband>
<ehart>
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</ehart>
<vtxc>
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</vtxc>
<etxc>
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</etxc>
<ewald>
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</ewald>
<demet>
-0.4836745242816854E-03
</demet>
<potentiostat_contr>
0.1549798542140703E-02
</potentiostat_contr>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>
11
</nbnd>
<nelec>
0.1301048103297699E+02
</nelec>
<num_of_atomic_wfc>
17
</num_of_atomic_wfc>
<wf_collected>false</wf_collected>
<fermi_energy>
-0.1478669655503728E+00
</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>
18
</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.8333333333333333E-01 0.0000000000000000E+00
</k_point>
<npw>
3999
</npw>
<eigenvalues>
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-0.2022573587700023E+00 -0.1604457640612899E+00 -0.1194901528737550E+00 -0.1170634274964905E+00 -0.7130650673391681E-01
-0.7003901034113655E-01
</eigenvalues>
<occupations>
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0.1000000000064246E+01 0.1076538861462752E+01 0.1660246863766091E-05 0.2774496167812224E-06 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
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</k_point>
<npw>
4011
</npw>
<eigenvalues>
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-0.4310489027677100E-01
</eigenvalues>
<occupations>
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0.1000007916429120E+01 0.1082186564188145E+01 0.1389110359676136E+00 0.1426120386643914E-04 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
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</k_point>
<npw>
4016
</npw>
<eigenvalues>
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-0.3403599141691066E-01
</eigenvalues>
<occupations>
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0.0000000000000000E+00
</occupations>
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<ks_energies>
<k_point weight="1.111111111111111E-001">
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</k_point>
<npw>
4016
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<eigenvalues>
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-0.3425152671849652E-01
</eigenvalues>
<occupations>
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0.1000040234875574E+01 0.1061314721635505E+01 0.3567320368616483E+00 0.5051514762044461E-14 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
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<ks_energies>
<k_point weight="1.111111111111111E-001">
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</k_point>
<npw>
4011
</npw>
<eigenvalues>
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-0.1883304846822787E+00 -0.1629769128653875E+00 -0.1462047318284176E+00 -0.1199917153362873E+00 -0.7785143184479114E-01
-0.4217422283861215E-01
</eigenvalues>
<occupations>
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0.1000004566354810E+01 0.1081255081732036E+01 0.2944690438988414E+00 0.2368345429049068E-05 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
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</k_point>
<npw>
3999
</npw>
<eigenvalues>
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-0.6953422841502443E-01
</eigenvalues>
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</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_fcp2_3/Al001+H_fcp2.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp2_3/Al001+H_fcp2.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:41: 0">This run was terminated on: 14:41: 0 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
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<nthreads>
1
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<ntasks>
1
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<nbgrp>
1
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<npool>
1
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<ndiag>
4
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</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp2</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
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</atom>
<atom name="Al" index="2">
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<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
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<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
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</atomic_positions>
<cell>
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<a3>
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</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
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0.1000000000000000E+02
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<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
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0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
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-0.1269913313881731E+00 -0.1121581389648697E+00 -0.9357940541492640E-01 -0.8497973551687116E-01 -0.7402215331092009E-01
-0.7012461641366681E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1003296407226887E+01
0.2236609535238299E-03 0.6163754062704641E-08 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4019
</npw>
<eigenvalues>
-0.4101842216615275E+00 -0.3586641762435105E+00 -0.3089070723906602E+00 -0.2759890840739989E+00 -0.1913564757271398E+00
-0.1463708854769861E+00 -0.1334715832290375E+00 -0.1181792136062415E+00 -0.9742034139836839E-01 -0.8278205167177879E-01
-0.5959673080772680E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000489356290E+01
0.3160683553058846E+00 0.5634835240775238E-02 0.7393264882527006E-06 0.2386979502944086E-14 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.4166666666666666E+00 -0.8333333333333326E-01 0.0000000000000000E+00
</k_point>
<npw>
4016
</npw>
<eigenvalues>
-0.4164593621537210E+00 -0.3670198618814244E+00 -0.2726075873574547E+00 -0.2388135078414977E+00 -0.2185217699099073E+00
-0.1800979933351500E+00 -0.1666634978217849E+00 -0.1427605992147174E+00 -0.1025863581373347E+00 -0.5134760292251558E-01
-0.3469244225303370E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01
0.1000476262466607E+01 0.1050429265082998E+01 0.1399605253253774E+00 0.6926681450636352E-12 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
</band_structure>
<forces>
0.0000000000000000E+00 0.0000000000000000E+00 -0.0000000000000000E+00
-0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 -0.0000000000000000E+00 0.0000000000000000E+00
-0.0000000000000000E+00 -0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.5551191124059825E-03
</forces>
<FCP_force>
-0.4090053842782382E-03
</FCP_force>
</output>
</qes:espresso>

73
NEB/examples/ESM_example/reference/Al001+H_fcp2_4/Al001+H_fcp2.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp2_4/Al001+H_fcp2.xml
View File

@ -1,723 +0,0 @@
<qes:espresso xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 espresso.xsd">
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:41: 4">This run was terminated on: 14:41: 4 8 Feb 2017</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>
4
</nprocs>
<nthreads>
1
</nthreads>
<ntasks>
1
</ntasks>
<nbgrp>
1
</nbgrp>
<npool>
1
</npool>
<ndiag>
4
</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001+H_fcp2</prefix>
<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>false</wf_collect>
<disk_io>low</disk_io>
<max_seconds>
10000000
</max_seconds>
<etot_conv_thr>
0.1000000000000000E-03
</etot_conv_thr>
<forc_conv_thr>
0.1000000000000000E-02
</forc_conv_thr>
<press_conv_thr>
0.5000000000000000E+00
</press_conv_thr>
<verbosity>low</verbosity>
<print_every>
100000
</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5411138430000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5411138430000000E+01 0.5411138430000000E+01 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.5411138430000000E+01 0.5411138430000000E+01 0.3110553670000000E+01
</atom>
</atomic_positions>
<cell>
<a1>
0.1082227686000000E+02 0.0000000000000000E+00 0.0000000000000000E+00
</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<tot_charge>
0.0000000000000000E+00
</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>
0.3000000000000000E+00
</mixing_beta>
<conv_thr>
0.1000000000000000E-05
</conv_thr>
<mixing_ndim>
8
</mixing_ndim>
<max_nstep>
100
</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>
0.0000000000000000E+00
</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>
20
</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>
0.0000000000000000E+00
</pressure>
<wmass>
0.9928735092530726E+05
</wmass>
<cell_factor>
0.0000000000000000E+00
</cell_factor>
<free_cell>
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
<symmetry_flags>
<nosym>true</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>
4
</nfit>
<w>
0.0000000000000000E+00
</w>
<efield>
0.0000000000000000E+00
</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>
0.0000000000000000E+00
</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>
4
</n_scf_steps>
<scf_error>
0.8534825678446396E-06
</scf_error>
</scf_conv>
<opt_conv>
<n_opt_steps>
0
</n_opt_steps>
<grad_norm>
0.1194703835508097E-02
</grad_norm>
</opt_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2">
<species name="Al">
<mass>
0.2698153800000000E+02
</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
<species name="H">
<mass>
0.1007940000000000E+01
</mass>
<pseudo_file>H.pbe-van_ak.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="5" alat="1.082227686000000E+001">
<atomic_positions>
<atom name="Al" index="1">
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="2">
0.5000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="3">
0.0000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="Al" index="4">
0.5000000000000000E+00 0.5000000000000000E+00 0.0000000000000000E+00
</atom>
<atom name="H" index="5">
0.3703962757130456E+00 0.3703962757130456E+00 0.2292057990016758E+00
</atom>
</atomic_positions>
<cell>
<a1>
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</a1>
<a2>
0.0000000000000000E+00 0.1082227686000000E+02 0.0000000000000000E+00
</a2>
<a3>
0.0000000000000000E+00 0.0000000000000000E+00 0.2267672253000000E+02
</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>1</nsym>
<nrot>1</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation>
0.1000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.1000000000000000E+01
</rotation>
<fractional_translation>
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
</fractional_translation>
<equivalent_atoms nat="5">
1 2 3 4 5
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>
0.1000000000000000E+02
</ecutwfc>
<ecutrho>
0.4000000000000000E+02
</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<ngm>
32157
</ngm>
<ngms>
32157
</ngms>
<npwx>
4019
</npwx>
<reciprocal_lattice>
<b1>
0.1000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
</b1>
<b2>
0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00
</b2>
<b3>
0.0000000000000000E+00 0.0000000000000000E+00 0.4772416668979721E+00
</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional> SLA PW PBE PBE</functional>
</dft>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>
0.0000000000000000E+00
</total>
<absolute>
0.0000000000000000E+00
</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
<total_energy>
<etot>
-0.2533425649009897E+02
</etot>
<eband>
-0.2533425649009897E+02
</eband>
<ehart>
0.9241949580454666E+02
</ehart>
<vtxc>
-0.4296893488631933E+01
</vtxc>
<etxc>
-0.1998398108199028E+02
</etxc>
<ewald>
0.8630551957177424E+02
</ewald>
<demet>
-0.4837314038696057E-03
</demet>
<potentiostat_contr>
0.1551335529532500E-02
</potentiostat_contr>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>
11
</nbnd>
<nelec>
0.1301049213665874E+02
</nelec>
<num_of_atomic_wfc>
17
</num_of_atomic_wfc>
<wf_collected>false</wf_collected>
<fermi_energy>
-0.1478569694610196E+00
</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>
18
</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="2.000000000000000E-002">mv</smearing>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.8333333333333333E-01 0.0000000000000000E+00
</k_point>
<npw>
3999
</npw>
<eigenvalues>
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-0.2022479261638938E+00 -0.1604349292800410E+00 -0.1194797063731742E+00 -0.1170541248034778E+00 -0.7129699042633453E-01
-0.7002916122797978E-01
</eigenvalues>
<occupations>
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0.1000000000064212E+01 0.1076531134869823E+01 0.1659713617652159E-05 0.2775961133738569E-06 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.2500000000000000E+00 0.0000000000000000E+00
</k_point>
<npw>
4011
</npw>
<eigenvalues>
-0.4143188297711103E+00 -0.3369263681799251E+00 -0.2862863091805664E+00 -0.2397129672344677E+00 -0.2024583796958968E+00
-0.1874770307367317E+00 -0.1627057559544521E+00 -0.1429150444463279E+00 -0.1226343386509939E+00 -0.7954188463954691E-01
-0.4309680169698249E-01
</eigenvalues>
<occupations>
0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000000000E+01 0.1000000000052631E+01
0.1000007915159230E+01 0.1082187520298569E+01 0.1388956626587312E+00 0.1426933560466637E-04 0.0000000000000000E+00
0.0000000000000000E+00
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="1.111111111111111E-001">
0.8333333333333333E-01 0.4166666666666666E+00 0.0000000000000000E+00
</k_point>
<npw>
4016
</npw>
<eigenvalues>
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73
NEB/examples/ESM_example/reference/Al001+H_fcp2_5/Al001+H_fcp2.esm1
View File

@ -1,73 +0,0 @@
#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV)
-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

723
NEB/examples/ESM_example/reference/Al001+H_fcp2_5/Al001+H_fcp2.xml
View File

@ -1,723 +0,0 @@
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<creator NAME="PWSCF" VERSION="6.0 (svn rev. 13286)">XML file generated by PWSCF</creator>
<created DATE=" 8Feb2017" TIME="14:33:34">This run was terminated on: 14:33:34 8 Feb 2017</created>
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1
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4
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<title></title>
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<pseudo_dir>/home/pietro/espresso-svn/pseudo/</pseudo_dir>
<outdir>/home/pietro/espresso-svn/tempdir/</outdir>
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10000000
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<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
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48
NEB/examples/ESM_example/reference/Al001+H_pbc.axsf
View File

@ -1,41 +1,41 @@
ANIMSTEPS 5
CRYSTAL
PRIMVEC
5.7269022594 0.0000000000 0.0000000000
0.0000000000 5.7269022594 0.0000000000
0.0000000000 0.0000000000 12.0000047284
5.7269022844 0.0000000000 0.0000000000
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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 -0.0004058498
Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
Al 2.8634511422 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155 -0.0000000000 -0.0000000000 -0.0004062777
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
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Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
H 0.7365149826 0.7365149826 1.3199086740 0.0000000000 0.0000000000 0.0005089768
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H 0.7379635363 0.7379635363 1.3189714804 0.0000000000 0.0000000000 0.0004313709
PRIMCOORD 3
5 1
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H 1.4317256009 1.4317256009 0.8090277324 0.0000000000 0.0000000000 -0.0014408156
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PRIMCOORD 5
5 1
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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 1.3918116100 1.3918116100 2.4942659143
H 1.3945489736 1.3945489736 2.4924948641
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 2.7055684025 2.7055684025 1.5384142890
H 2.7055692714 2.7055692714 1.5288408415
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 4.0193276022 4.0193276022 2.4942663022
H 4.0165888145 4.0165888145 2.4924944683
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 @@
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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 = '/Users/otani/ESPRESSO/qe-6.1/tempdir/',
pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/',
outdir = '/Users/otani/Program/q-e/tempdir/',
pseudo_dir = '/Users/otani/Program/q-e/pseudo/',
/
&SYSTEM
ibrav = 0,

500
NEB/examples/ESM_example/reference/Al001+H_pbc.int
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NEB/examples/ESM_example/reference/Al001+H_pbc.out
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NEB/examples/ESM_example/reference/Al001+H_pbc.path
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RESTART INFORMATION
36
37
50
0
NUMBER OF IMAGES
5
ENERGIES, POSITIONS AND GRADIENTS
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40
NEB/examples/ESM_example/reference/Al001+H_pbc.xyz
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@ -1,35 +1,35 @@
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
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Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.0000000000 0.0000000000 1.6460341155
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
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Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 0.7379635363 0.7379635363 1.3189714804
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
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Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
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5
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Al 2.8634511297 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511297 0.0000000000
Al 2.8634511297 2.8634511297 0.0000000000
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Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.1254872662 2.1254872662 1.3189712709
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 2.8634511297 2.8634511297 1.6460341083
Al 2.8634511422 0.0000000000 0.0000000000
Al 0.0000000000 2.8634511422 0.0000000000
Al 2.8634511422 2.8634511422 0.0000000000
H 2.8634511422 2.8634511422 1.6460341155

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NEB/examples/ESM_example/reference/Al001+H_pbc_4/Al001+H_pbc.xml
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NEB/examples/ESM_example/reference/Al001+H_pbc_5/Al001+H_pbc.xml
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NEB/examples/ESM_example/run_example
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@ -1,474 +1,19 @@
#!/bin/sh
###############################################################################
##
## ESM EXAMPLE
##
###############################################################################
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
echo
echo "run all ESM examples: starting"
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use neb.x to calculate the"
$ECHO "minimum energy path (MEP) of the H atom on Al(001) surface"
$ECHO "with ESM method within Constant-N and Constant-mu modes."
$ECHO
$ECHO "!!! Beware: neb.x DOES NOT READ FROM STANDARD INPUT"
$ECHO "!!! run as 'neb.x -inp input_file_name > output_file_name'"
$ECHO
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="neb.x"
PSEUDO_LIST="Al.pbe-n-van.UPF H.pbe-van_ak.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
# run all examples
for example in run_example_ESM;
do
if test -f $example
then
sh $example
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
NEB_COMMAND="$PARA_PREFIX $BIN_DIR/neb.x $PARA_POSTFIX"
$ECHO
$ECHO " running Born-Oppenheimer NEB as: $NEB_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
# NEB calculation for Al001+H with PBC
cat > Al001+H_pbc.in << EOF
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_pbc'
outdir = '$TMP_DIR/',
pseudo_dir = '$PSEUDO_DIR/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END
EOF
$ECHO " running NEB calculation for Al001+H without ESM"
$NEB_COMMAND -inp Al001+H_pbc.in > Al001+H_pbc.out
check_failure $?
$ECHO " done"
# clean current dir & $TMP_DIR
$ECHO " cleaning ./ & $TMP_DIR...\c"
rm -rf neb.dat pw_1.in pw_2.in
rm -rf $TMP_DIR/Al001+H_pbc.* $TMP_DIR/Al001+H_pbc_*/Al001+H_pbc.save
rm -rf $TMP_DIR/Al001+H_pbc_*/Al001+H_pbc.update
rm -rf $TMP_DIR/Al001+H_pbc_*/Al001+H_pbc.wfc* $TMP_DIR/Al001+H_pbc_*/PW.out
mv $TMP_DIR/Al001+H_pbc_* .
# NEB calculation for Al001+H with bc3 (vacuum-slab-metal),
cat > Al001+H_bc3.in << EOF
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_bc3'
outdir = '$TMP_DIR/',
pseudo_dir = '$PSEUDO_DIR/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc='bc3',
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END
EOF
$ECHO " running NEB calculation for Al001+H with ESM (constant-N)"
$NEB_COMMAND -inp Al001+H_bc3.in > Al001+H_bc3.out
check_failure $?
$ECHO " done"
# clean current dir & $TMP_DIR
$ECHO " cleaning ./ & $TMP_DIR...\c"
rm -rf neb.dat pw_1.in pw_2.in
rm -rf $TMP_DIR/Al001+H_bc3.* $TMP_DIR/Al001+H_bc3_*/Al001+H_bc3.save
rm -rf $TMP_DIR/Al001+H_bc3_*/Al001+H_bc3.update
rm -rf $TMP_DIR/Al001+H_bc3_*/Al001+H_bc3.wfc* $TMP_DIR/Al001+H_bc3_*/PW.out
mv $TMP_DIR/Al001+H_bc3_* .
# NEB calculation for Al001+H with bc3 (vacuum-slab-metal),
# target mu = -4.5239V
cat > Al001+H_fcp0.in << EOF
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
lfcpopt = .TRUE.
fcp_mu = -0.332504
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp0'
outdir = '$TMP_DIR/',
pseudo_dir = '$PSEUDO_DIR/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc='bc3',
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END
EOF
$ECHO " running NEB calculation for Al001+H with ESM+constant-mu"
$ECHO " (target mu = -4.5220V)...\c"
$NEB_COMMAND -inp Al001+H_fcp0.in > Al001+H_fcp0.out
check_failure $?
$ECHO " done"
# clean current dir & $TMP_DIR
$ECHO " cleaning ./ & $TMP_DIR...\c"
rm -rf neb.dat pw_1.in pw_2.in
rm -rf $TMP_DIR/Al001+H_fcp0.* $TMP_DIR/Al001+H_fcp0_*/Al001+H_fcp0.save
rm -rf $TMP_DIR/Al001+H_fcp0_*/Al001+H_fcp0.update
rm -rf $TMP_DIR/Al001+H_fcp0_*/Al001+H_fcp0.wfc* $TMP_DIR/Al001+H_fcp0_*/PW.out
mv $TMP_DIR/Al001+H_fcp0_* .
# NEB calculation for Al001+H with bc3 (vacuum-slab-metal),
# target mu = -5.0239V
cat > Al001+H_fcp1.in << EOF
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
lfcpopt = .TRUE.
fcp_mu = -0.369253
fcp_tot_charge_first = 0.021755
fcp_tot_charge_last = 0.022195
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp1'
outdir = '$TMP_DIR/',
pseudo_dir = '$PSEUDO_DIR/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc='bc3',
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END
EOF
$ECHO " running NEB calculation for Al001+H with ESM+constant-mu"
$ECHO " (target mu = -5.0220V)...\c"
$NEB_COMMAND -inp Al001+H_fcp1.in > Al001+H_fcp1.out
check_failure $?
$ECHO " done"
# clean current dir & $TMP_DIR
$ECHO " cleaning ./ & $TMP_DIR...\c"
rm -rf neb.dat pw_1.in pw_2.in
rm -rf $TMP_DIR/Al001+H_fcp1.* $TMP_DIR/Al001+H_fcp1_*/Al001+H_fcp1.save
rm -rf $TMP_DIR/Al001+H_fcp1_*/Al001+H_fcp1.update
rm -rf $TMP_DIR/Al001+H_fcp1_*/Al001+H_fcp1.wfc* $TMP_DIR/Al001+H_fcp1_*/PW.out
mv $TMP_DIR/Al001+H_fcp1_* .
# NEB calculation for Al001+H with bc3 (vacuum-slab-metal),
# target mu = -4.0239V
cat > Al001+H_fcp2.in << EOF
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
lfcpopt = .TRUE.
fcp_mu = -0.295755,
fcp_tot_charge_first = -0.021744,
fcp_tot_charge_last = -0.021744,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_fcp2'
outdir = '$TMP_DIR/',
pseudo_dir = '$PSEUDO_DIR/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc='bc3',
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END
EOF
$ECHO " running NEB calculation for Al001+H with ESM+constant-mu"
$ECHO " (target mu = -4.0220V)...\c"
$NEB_COMMAND -inp Al001+H_fcp2.in > Al001+H_fcp2.out
check_failure $?
$ECHO " done"
# clean current dir & $TMP_DIR
$ECHO " cleaning ./ & $TMP_DIR...\c"
rm -rf neb.dat pw_1.in pw_2.in
rm -rf $TMP_DIR/Al001+H_fcp2.* $TMP_DIR/Al001+H_fcp2_*/Al001+H_fcp2.save
rm -rf $TMP_DIR/Al001+H_fcp2_*/Al001+H_fcp2.update
rm -rf $TMP_DIR/Al001+H_fcp2_*/Al001+H_fcp2.wfc* $TMP_DIR/Al001+H_fcp2_*/PW.out
mv $TMP_DIR/Al001+H_fcp2_* .
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done"
echo
echo "run all ESM examples: done"

235
NEB/examples/ESM_example/run_example_ESM Executable file
View File

@ -0,0 +1,235 @@
#!/bin/sh
###############################################################################
##
## ESM EXAMPLE
##
###############################################################################
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "run_example_ESM : starting"
$ECHO
$ECHO "This example shows how to use neb.x to calculate the"
$ECHO "minimum energy path (MEP) of the H atom on Al(001) surface"
$ECHO "with ESM method."
$ECHO
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="neb.x"
PSEUDO_LIST="Al.pbe-n-van.UPF H.pbe-van_ak.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
echo $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
NEB_COMMAND="$PARA_PREFIX $BIN_DIR/neb.x $PARA_POSTFIX"
$ECHO
$ECHO " running Born-Oppenheimer NEB as: $NEB_COMMAND"
$ECHO
# NEB calculation for Al001+H with PBC
cat > Al001+H_pbc.in << EOF
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_pbc'
outdir = '$TMP_DIR/',
pseudo_dir = '$PSEUDO_DIR/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END
EOF
$ECHO " running NEB calculation for Al001+H without ESM"
$NEB_COMMAND -inp Al001+H_pbc.in > Al001+H_pbc.out
check_failure $?
$ECHO " done"
# clean current dir & $TMP_DIR
$ECHO " cleaning ./ & $TMP_DIR...\c"
rm -rf neb.dat pw_1.in pw_2.in
rm -rf $TMP_DIR/Al001+H_pbc.* $TMP_DIR/Al001+H_pbc_*/Al001+H_pbc.save
rm -rf $TMP_DIR/Al001+H_pbc_*/Al001+H_pbc.update
rm -rf $TMP_DIR/Al001+H_pbc_*/Al001+H_pbc.wfc* $TMP_DIR/Al001+H_pbc_*/PW.out
mv $TMP_DIR/Al001+H_pbc_* .
# NEB calculation for Al001+H with bc3 (vacuum-slab-metal),
cat > Al001+H_bc3.in << EOF
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 50,
opt_scheme = 'broyden',
num_of_images = 5,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'Al001+H_bc3'
outdir = '$TMP_DIR/',
pseudo_dir = '$PSEUDO_DIR/',
/
&SYSTEM
ibrav = 0,
nat = 5,
ntyp = 2,
ecutwfc = 20.0,
occupations = 'smearing',
nosym = .TRUE.
smearing = 'mv',
degauss = 0.02,
assume_isolated='esm',
esm_bc='bc3',
/
&ELECTRONS
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Al 26.981538 Al.pbe-n-van.UPF
H 1.00794 H.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 0.00000000 0.00000000 3.11055367 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS bohr
Al 0.00000000 0.00000000 0.00000000 0 0 0
Al 5.41113843 0.00000000 0.00000000 0 0 0
Al 0.00000000 5.41113843 0.00000000 0 0 0
Al 5.41113843 5.41113843 0.00000000 0 0 0
H 5.41113843 5.41113843 3.11055367 0 0 1
END_POSITIONS
K_POINTS automatic
6 6 1 1 1 0
CELL_PARAMETERS bohr
10.82227686 0.00000000 0.00000000
0.00000000 10.82227686 0.00000000
0.00000000 0.00000000 22.67672253
END_ENGINE_INPUT
END
EOF
$ECHO " running NEB calculation for Al001+H with ESM (constant-N)"
$NEB_COMMAND -inp Al001+H_bc3.in > Al001+H_bc3.out
check_failure $?
$ECHO " done"
# clean current dir & $TMP_DIR
$ECHO " cleaning ./ & $TMP_DIR...\c"
rm -rf neb.dat pw_1.in pw_2.in
rm -rf $TMP_DIR/Al001+H_bc3.* $TMP_DIR/Al001+H_bc3_*/Al001+H_bc3.save
rm -rf $TMP_DIR/Al001+H_bc3_*/Al001+H_bc3.update
rm -rf $TMP_DIR/Al001+H_bc3_*/Al001+H_bc3.wfc* $TMP_DIR/Al001+H_bc3_*/PW.out
mv $TMP_DIR/Al001+H_bc3_* .
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/
$ECHO " done"
$ECHO
$ECHO "run_example_ESM: done"

166
PW/examples/ESM_example/README
View File

@ -1,117 +1,65 @@
This example shows how to use the Effective Screening Medium Method (ESM)
and constant bias potential (constant-mu) method to calculate the total energy,
charge density, force, and potential of a polarized or charged slab (which
can be also be molecules and clusters)
This example shows how to use the Effective Screening Medium Method (ESM)
and constant bias potential (constant-mu) method to calculate the total
energy, charge density, force, and potential of a polarized or charged
slab (which can also be molecules and clusters)
ESM screens the electronic charge of a polarized/charged medium along one
perpendicular direction by introducing a classical charge model and a local
relative permittivity into the first-principles calculation framework. This
permits calculations using open boundary conditions (OBC). The method is
described in detail in M. Otani and O. Sugino, "First-principles calculations
of charged surfaces and interfaces: A plane-wave nonrepeated slab approach,"
PRB 73, 115407 (2006).
ESM screens the electronic charge of a polarized/charged medium along one
perpendicular direction by introducing a classical charge model and a local
relative permittivity into the first-principles calculation framework.
ESM also permits calculations using open boundary conditions (OBC).
The method is described in detail in M. Otani and O. Sugino,
"First-principles calculations of charged surfaces and interfaces:
A plane-wave nonrepeated slab approach," PRB 73, 115407 (2006).
Using the constant-mu method one can control the Fermi energy, i.e.
applied bias, during a simulation. The method is described in detail in
N. Bonnet, T. Morishita, O. Sugino, and M. Otani, "First-Principles Molecular
Dynamics at a Constant Electrode Potential", PRL 109, 266101 (2012).
In addition to 'pbc' (ordinary periodic boundary conditions with ESM
disabled), the code allows three different sets of boundary conditions
In addition to 'pbc' (ordinary periodic boundary conditions with ESM
disabled), the code allows three different sets of boundary conditions
perpendicular to the polarized slab:
1) 'bc1' : Immerse the slab between two semi-infinite vacuum regions;
2) 'bc2' : Immerse the slab between two semi-infinite metallic electrodes,
with optional fixed field applied between them.
Constant-mu method is available for controlling the Fermi energy.
3) 'bc3' : Immerse the slab between one semi-infinite vacuum region (left-hand
side) and one semi-infinite metallic electrode (right-hand side).
Constant-mu method is available for controlling the Fermi energy.
1) 'bc1': Immerse the slab between two semi-infinite vacuum regions;
2) 'bc2': Immerse the slab between two semi-infinite metallic electrodes,
with an optional fixed field applied between them.
Constant-mu method is available for controlling the Fermi energy.
3) 'bc3': Immerse the slab between one semi-infinite vacuum region (left-hand
side) and one semi-infinite metallic electrode (right-hand side).
Constant-mu method is available for controlling the Fermi energy.
Two dimensional (xy-plane) average charge density and electrostatic potentials
are printed out into 'esm1' file.
Two dimensional (xy-plane) average charge density and electrostatic
potentials are printed out into the 'esm1' file.
The example calculation proceeds as follows:
run_example executes the following calculation:
1) Example for ESM calculations (run_example_ESM)
esm_bc = 'pbc':
The 'run_example' file executes the above calculation.
1) make a self-consistent calculation for H2O with esm_bc = 'pbc' (ESM off)
(input=H2O_pbc.in, output=H2O_pbc.out). Using 'pbc' causes the
code to print out the density and potential (hartree + local) along z, even
though ESM is disabled. Note that the molecule has a z-oriented dipole.
2) make a self-consistent calculation for Al(001) with esm_bc = 'pbc'
(input=Al001_pbc.in, output=Al001_pbc.out).
3) make a self-consistent calculation for graphene with esm_bc = 'pbc'
Stress calculation is enabled.
esm_bc = 'bc1':
4) make a self-consistent calculation for H2O with esm_bc = 'bc1'
(input=H2O_bc1.in, output=H2O_bc1.out). This simulates the water molecule
in an infinite vacuum along the z-direction, preventing dipole-dipole
interaction between periodic images.
5) make a self-consistent calculation for Al(001) with esm_bc = 'bc1'
(input=Al001_bc1.in, output=Al001_bc1.out).
6) make a self-consistent calculation for graphene with esm_bc = 'bc1'
(input=graphene_bc1.in, output=graphene_bc1.out).
Stress calculation is enabled.
7) make a variable cell (vc-relax) calculation for graphene with esm_bc = 'bc1'
(input=graphene_bc1_vc-relax.in, output=graphene_bc1_vc-relax.out).
This simulation starts from slightly distorted cell (angle of lattice vector
is 117 degree) and ends with hexagonal cell (angle of lattice vector is 120
degree).
esm_bc = 'bc2':
8) make a self-consistent calculation for Al(001) with esm_bc = 'bc2',
without an applied field (input=Al001_bc2.in, output=Al001_bc2.out).
This simulates the slab sandwiched between two uncharged semi-infinite
metal electrodes.
9) make a self-consistent calculation for Al(001) with esm_bc = 'bc2',
this time with an applied field (input=Al001_bc2_efield.in,
output=Al001_bc2_efield.out). The slab polarizes in response.
10) make a self-consistent calculation for graphene with esm_bc = 'bc2',
input=graphene_bc2.in, output=graphene_bc2.out).
Stress calculation is enabled.
esm_bc = 'bc3':
11) make a self-consistent calculation for Al(001) with esm_bc = 'bc3' to
simulate a slab in contact with semi-infinite metal electrode (right-
hand side).
(input=Al001_bc3.in, output=Al001_bc3.out).
12) make a self-consistent calculation for Al(001) with esm_bc = 'bc3' to
simulate a slab in contact with semi-infinite metal electrode with
a weakly negative (-0.02e) overall charge (input=Al001_bc3_m002.in,
output=Al001_bc3_m002.out). Note that the charge migrates to the right
surface of the slab.
13) Repeat #6 but with a weakly positive (+0.02e) overall charge
(input=Al001_bc3_p002.in, output=Al001_bc3_p002.out).
14) make a 'relax' calculation on both geometory and Fermi energy for Al(001)
with esm_bc = 'bc3' (input=Al001_bc3_v00.in, output=Al001_bc3_v00.out).
The target Fermi energy is set to that of the neutral surface (#11, Vpzc).
(input=Al001_bc3_v00.in, output=Al001_bc3_v00.out).
15) Repeat #8 but with a higher target Fermi energy (+0.5V vs Vpzc).
(input=Al001_bc3_vp05.in, output=Al001_bc3_vp05.out).
16) Repeat #8 but with a lower target Fermi energy (-0.5V vs Vpzc).
(input=Al001_bc3_vm05.in, output=Al001_bc3_vm05.out).
17) make a self-consistent calculation for graphene with esm_bc = 'bc3'
(input=graphene_bc3.in, output=graphene_bc3.out).
18) make a variable cell (vc-relax) calculation for graphene with esm_bc = 'bc3'
(input=graphene_bc3_vc-relax.in, output=graphene_bc3_vc-relax.out).
The graphene is weakly positive (+0.02e) overall charge. The angle of the
unit cell is converged to 120 degree.
1) Example for ESM calculations (run_example_ESM)
1-1) make a self-consistent calculation for H2O with esm_bc = 'pbc' (ESM off)
(input=H2O_pbc.in, output=H2O_pbc.out). Using 'pbc' causes the
code to print out the density and potential (hartree + local) along z,
even though ESM is disabled. Note that the molecule has a z-oriented
dipole.
1-2) make a self-consistent calculation for H2O with esm_bc = 'bc1'
(input=H2O_bc1.in, output=H2O_bc1.out). This simulates the water
molecule in an infinite vacuum along the z-direction, preventing
dipole-dipole interaction between periodic images.
1-3) make a self-consistent calculation for Al(001) with esm_bc = 'pbc'
(input=Al001_pbc.in, output=Al001_pbc.out).
1-4) make a self-consistent calculation for Al(001) with esm_bc = 'bc1'
(input=Al001_bc1.in, output=Al001_bc1.out).
1-5) make a self-consistent calculation for Al(001) with esm_bc = 'bc2',
without an applied field (input=Al001_bc2.in, output=Al001_bc2.out).
This simulates the slab sandwiched between two uncharged semi-infinite
metal electrodes.
1-6) make a self-consistent calculation for Al(001) with esm_bc = 'bc2',
this time with an applied field (input=Al001_bc2_efield.in,
output=Al001_bc2_efield.out). The slab polarizes in response.
1-7) make a self-consistent calculation for Al(001) with esm_bc = 'bc3' to
simulate a slab in contact with semi-infinite metal electrode (right-
hand side).
(input=Al001_bc3.in, output=Al001_bc3.out).
1-8) make a self-consistent calculation for Al(001) with esm_bc = 'bc3' to
simulate a slab in contact with semi-infinite metal electrode with
a weakly negative (-0.02e) overall charge (input=Al001_bc3_m002.in,
output=Al001_bc3_m002.out). Note that the charge migrates to the right
surface of the slab.
1-9) Repeat #1-8 but with a weakly positive (+0.02e) overall charge
(input=Al001_bc3_p002.in, output=Al001_bc3_p002.out).

144
PW/examples/ESM_example/reference/Al001_bc1.esm1
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@ -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 -186.8951879 186.8963088 0.0011209
-5.67 0.0000 -184.8297967 184.8281578 -0.0016389
-5.50 0.0001 -181.3786673 181.3789648 0.0002975
-5.33 0.0002 -176.5536545 176.5524196 -0.0012350
-5.17 0.0003 -171.0345818 171.0339901 -0.0005917
-5.00 0.0004 -165.5185820 165.5180715 -0.0005105
-4.83 0.0006 -160.0010733 159.9994125 -0.0016609
-4.67 0.0010 -154.4837386 154.4836308 -0.0001078
-4.50 0.0014 -148.9679266 148.9649747 -0.0029519
-4.33 0.0021 -143.4496496 143.4490097 -0.0006399
-4.17 0.0031 -137.9354848 137.9307437 -0.0047410
-4.00 0.0045 -132.4171647 132.4141653 -0.0029994
-3.83 0.0064 -126.9046968 126.8967309 -0.0079659
-3.67 0.0093 -121.3878647 121.3791192 -0.0087455
-3.50 0.0135 -115.8777104 115.8628793 -0.0148311
-3.33 0.0195 -110.3648361 110.3439620 -0.0208741
-3.17 0.0281 -104.8590972 104.8290698 -0.0300273
-3.00 0.0404 -99.3545143 99.3088383 -0.0456760
-2.83 0.0583 -93.8583483 93.7951452 -0.0632031
-2.67 0.0848 -88.3701861 88.2739148 -0.0962714
-2.50 0.1234 -82.8951091 82.7609442 -0.1341648
-2.33 0.1795 -77.4402412 77.2393427 -0.2008986
-2.17 0.2615 -72.0112725 71.7263370 -0.2849355
-2.00 0.3819 -66.6254572 66.2052250 -0.4202322
-1.83 0.5563 -61.2958491 60.6912474 -0.6046016
-1.67 0.8027 -56.0555682 55.1716005 -0.8839678
-1.50 1.1428 -50.9364596 49.6556326 -1.2808270
-1.33 1.6011 -45.9966885 44.1383470 -1.8583414
-1.17 2.1917 -41.3018838 38.6191363 -2.6827475
-1.00 2.8912 -36.9457947 33.1024848 -3.8433099
-0.83 3.6206 -33.0326263 27.5900355 -5.4425909
-0.67 4.2692 -29.6730201 22.1405937 -7.5324264
-0.50 4.7562 -26.9666530 15.9863060 -10.9803470
-0.33 5.0681 -24.9851576 9.5398590 -15.4452986
-0.17 5.2355 -23.7808622 4.9445852 -18.8362770
0.00 5.2880 -23.3748248 3.3606773 -20.0141475
0.17 5.2356 -23.7806699 4.9445852 -18.8360847
0.33 5.0682 -24.9847799 9.5398590 -15.4449209
0.50 4.7563 -26.9661027 15.9863060 -10.9797967
0.67 4.2693 -29.6723157 22.1405937 -7.5317220
0.83 3.6207 -33.0317892 27.5900355 -5.4417537
1.00 2.8914 -36.9448477 33.1024848 -3.8423629
1.17 2.1918 -41.3008482 38.6191363 -2.6817119
1.33 1.6012 -45.9955837 44.1383470 -1.8572366
1.50 1.1429 -50.9353014 49.6556326 -1.2796687
1.67 0.8028 -56.0543696 55.1716005 -0.8827691
1.83 0.5563 -61.2946201 60.6912474 -0.6033727
2.00 0.3819 -66.6242057 66.2052250 -0.4189807
2.17 0.2615 -72.0100046 71.7263370 -0.2836676
2.33 0.1795 -77.4389609 77.2393427 -0.1996183
2.50 0.1234 -82.8938201 82.7609442 -0.1328759
2.67 0.0848 -88.3688905 88.2739148 -0.0949757
2.83 0.0583 -93.8570483 93.7951452 -0.0619031
3.00 0.0404 -99.3532108 99.3088383 -0.0443725
3.17 0.0281 -104.8577915 104.8290698 -0.0287216
3.33 0.0195 -110.3635287 110.3439620 -0.0195667
3.50 0.0135 -115.8764018 115.8628793 -0.0135225
3.67 0.0093 -121.3865555 121.3791192 -0.0074363
3.83 0.0064 -126.9033868 126.8967309 -0.0066559
4.00 0.0045 -132.4158548 132.4141653 -0.0016895
4.17 0.0031 -137.9341741 137.9307437 -0.0034304
4.33 0.0021 -143.4483395 143.4490097 0.0006702
4.50 0.0014 -148.9666157 148.9649747 -0.0016410
4.67 0.0010 -154.4824284 154.4836308 0.0012024
4.83 0.0006 -159.9997624 159.9994125 -0.0003499
5.00 0.0004 -165.5172718 165.5180715 0.0007997
5.17 0.0003 -171.0332709 171.0339901 0.0007192
5.33 0.0002 -176.5523443 176.5524196 0.0000753
5.50 0.0001 -181.3774691 181.3789648 0.0014957
5.67 0.0000 -184.8288958 184.8281578 -0.0007381
5.83 0.0000 -186.8947066 186.8963088 0.0016022
6.00 0.0000 -187.5881501 187.5867279 -0.0014223
-5.92 0.0000061 -195.8622397 195.8620301 -0.0002096
-5.75 0.0000198 -190.3449946 190.3456049 0.0006103
-5.58 0.0000565 -184.8277528 184.8267832 -0.0009696
-5.42 0.0001163 -179.3105200 179.3117389 0.0012188
-5.25 0.0001984 -173.7933053 173.7918458 -0.0014595
-5.08 0.0003207 -168.2761215 168.2774815 0.0013599
-4.92 0.0005134 -162.7589878 162.7573786 -0.0016092
-4.75 0.0007948 -157.2419339 157.2427425 0.0008086
-4.58 0.0011769 -151.7250030 151.7233864 -0.0016167
-4.42 0.0017134 -146.2082545 146.2075754 -0.0006791
-4.25 0.0025164 -140.6917719 140.6897393 -0.0020326
-4.08 0.0037040 -135.1756799 135.1721708 -0.0035091
-3.92 0.0053784 -129.6601618 129.6561960 -0.0039658
-3.75 0.0077356 -124.1454765 124.1368028 -0.0086737
-3.58 0.0111780 -118.6319904 118.6224669 -0.0095235
-3.42 0.0162419 -113.1202382 113.1017554 -0.0184828
-3.25 0.0234957 -107.6110031 107.5882935 -0.0227096
-3.08 0.0337508 -102.1054066 102.0672461 -0.0381605
-2.92 0.0485437 -96.6050400 96.5535186 -0.0515214
-2.75 0.0703559 -91.1122022 91.0333662 -0.0788361
-2.58 0.1024302 -85.6302775 85.5181282 -0.1121493
-2.42 0.1490325 -80.1642350 80.0000576 -0.1641773
-2.25 0.2168114 -74.7213005 74.4822499 -0.2390506
-2.08 0.3162734 -69.3119959 68.9671389 -0.3448571
-1.92 0.4616627 -63.9517476 63.4460968 -0.5056508
-1.75 0.6697032 -58.6630507 57.9343910 -0.7286598
-1.58 0.9599515 -53.4780371 52.4098247 -1.0682125
-1.42 1.3561601 -48.4414955 46.9017264 -1.5397691
-1.25 1.8803947 -43.6144436 41.3729388 -2.2415048
-1.08 2.5317114 -39.0772321 35.8691285 -3.2081037
-0.92 3.2590910 -34.9290308 30.3287250 -4.6003058
-0.75 3.9613703 -31.2799897 24.8918887 -6.3881011
-0.58 4.5349422 -28.2363711 19.1903213 -9.0460498
-0.42 4.9319107 -25.8854631 12.6704215 -13.2150417
-0.25 5.1667444 -24.2883219 6.8991737 -17.3891482
-0.08 5.2740013 -23.4814022 3.7576534 -19.7237488
0.08 5.2740013 -23.4814022 3.7576534 -19.7237488
0.25 5.1667444 -24.2883219 6.8991737 -17.3891482
0.42 4.9319107 -25.8854631 12.6704215 -13.2150417
0.58 4.5349422 -28.2363711 19.1903213 -9.0460498
0.75 3.9613703 -31.2799897 24.8918887 -6.3881011
0.92 3.2590910 -34.9290308 30.3287250 -4.6003058
1.08 2.5317114 -39.0772321 35.8691285 -3.2081037
1.25 1.8803947 -43.6144436 41.3729388 -2.2415048
1.42 1.3561601 -48.4414955 46.9017264 -1.5397691
1.58 0.9599515 -53.4780371 52.4098247 -1.0682125
1.75 0.6697032 -58.6630507 57.9343910 -0.7286598
1.92 0.4616627 -63.9517476 63.4460968 -0.5056508
2.08 0.3162734 -69.3119959 68.9671389 -0.3448571
2.25 0.2168114 -74.7213005 74.4822499 -0.2390506
2.42 0.1490325 -80.1642350 80.0000576 -0.1641773
2.58 0.1024302 -85.6302775 85.5181282 -0.1121493
2.75 0.0703559 -91.1122022 91.0333662 -0.0788361
2.92 0.0485437 -96.6050400 96.5535186 -0.0515214
3.08 0.0337508 -102.1054066 102.0672461 -0.0381605
3.25 0.0234957 -107.6110031 107.5882935 -0.0227096
3.42 0.0162419 -113.1202382 113.1017554 -0.0184828
3.58 0.0111780 -118.6319904 118.6224669 -0.0095235
3.75 0.0077356 -124.1454765 124.1368028 -0.0086737
3.92 0.0053784 -129.6601618 129.6561960 -0.0039658
4.08 0.0037040 -135.1756799 135.1721708 -0.0035091
4.25 0.0025164 -140.6917719 140.6897393 -0.0020326
4.42 0.0017134 -146.2082545 146.2075754 -0.0006791
4.58 0.0011769 -151.7250030 151.7233864 -0.0016167
4.75 0.0007948 -157.2419339 157.2427425 0.0008086
4.92 0.0005134 -162.7589878 162.7573786 -0.0016092
5.08 0.0003207 -168.2761215 168.2774815 0.0013599
5.25 0.0001984 -173.7933053 173.7918458 -0.0014595
5.42 0.0001163 -179.3105200 179.3117389 0.0012188
5.58 0.0000565 -184.8277528 184.8267832 -0.0009696
5.75 0.0000198 -190.3449946 190.3456049 0.0006103
5.92 0.0000061 -195.8622397 195.8620301 -0.0002096

316
PW/examples/ESM_example/reference/Al001_bc1.out
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@ -1,17 +1,21 @@
Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:28
Program PWSCF v.6.5 starts on 19May2020 at 1:47:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 8 processor cores
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 2
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Waiting for input...
Reading input from standard input
@ -25,6 +29,8 @@
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Parallelization info
--------------------
@ -47,11 +53,13 @@
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
Effective Screening Medium Method
=================================
Boundary Conditions: Vacuum-Slab-Vacuum
total charge in unit cell = 0.0000
grid points for fit at edges = 4
@ -70,8 +78,8 @@
PseudoPot. # 1 for Al read from file:
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
/Users/otani/Program/q-e/pseudo/Al.pbe-n-van.UPF
MD5 check sum: cbc97ad259b400557db688b98a6ada97
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
@ -83,7 +91,7 @@
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry found
16 Sym. Ops., with inversion, found
@ -95,48 +103,35 @@
3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 18 Methfessel-Paxton smearing, width (Ry)= 0.0300
number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111
k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111
k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111
k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111
k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111
k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111
k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111
k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111
k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111
k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111
k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111
k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111
k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111
k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111
k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.4444444
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.4444444
k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2222222
k( 5) = ( 0.2500000 0.4166667 0.0000000), wk = 0.4444444
k( 6) = ( 0.4166667 0.4166667 0.0000000), wk = 0.2222222
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 8.92MB
Estimated max dynamical RAM per process > 9.36 MB
Estimated total allocated dynamical RAM > 35.66MB
Estimated total dynamical RAM > 37.46 MB
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative core charge= -0.000012
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000169
starting charge 11.99014, renormalised to 12.00000
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
Starting wfcs are 16 randomized atomic wfcs
total cpu time spent up to now is 0.4 secs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
iteration # 1 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.8
@ -144,236 +139,175 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.58E-04, avg # of iterations = 4.3
ethr = 3.50E-04, avg # of iterations = 4.3
negative rho (up, down): 9.330E-05 0.000E+00
negative rho (up, down): 9.221E-05 0.000E+00
total cpu time spent up to now is 2.0 secs
total cpu time spent up to now is 0.7 secs
total energy = -49.52113822 Ry
Harris-Foulkes estimate = -49.54027277 Ry
estimated scf accuracy < 0.07752354 Ry
total energy = -49.52118616 Ry
estimated scf accuracy < 0.07774778 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
iteration # 2 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.46E-04, avg # of iterations = 1.0
ethr = 6.48E-04, avg # of iterations = 1.0
negative rho (up, down): 8.497E-06 0.000E+00
negative rho (up, down): 7.802E-06 0.000E+00
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 0.8 secs
total energy = -49.51166366 Ry
Harris-Foulkes estimate = -49.52314146 Ry
estimated scf accuracy < 0.02700307 Ry
total energy = -49.51168092 Ry
estimated scf accuracy < 0.02705490 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
iteration # 3 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.25E-04, avg # of iterations = 1.3
ethr = 2.25E-04, avg # of iterations = 1.2
negative rho (up, down): 4.205E-07 0.000E+00
negative rho (up, down): 3.144E-07 0.000E+00
total cpu time spent up to now is 3.0 secs
total cpu time spent up to now is 0.9 secs
total energy = -49.51549944 Ry
Harris-Foulkes estimate = -49.51574027 Ry
estimated scf accuracy < 0.00076829 Ry
total energy = -49.51553177 Ry
estimated scf accuracy < 0.00076624 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
iteration # 4 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.40E-06, avg # of iterations = 5.6
ethr = 6.39E-06, avg # of iterations = 5.3
negative rho (up, down): 6.214E-08 0.000E+00
negative rho (up, down): 5.057E-08 0.000E+00
total cpu time spent up to now is 4.1 secs
total cpu time spent up to now is 1.2 secs
total energy = -49.51665262 Ry
Harris-Foulkes estimate = -49.51665312 Ry
estimated scf accuracy < 0.00002013 Ry
total energy = -49.51670575 Ry
estimated scf accuracy < 0.00001857 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
iteration # 5 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.68E-07, avg # of iterations = 5.3
ethr = 1.55E-07, avg # of iterations = 4.8
total cpu time spent up to now is 5.0 secs
total cpu time spent up to now is 1.4 secs
total energy = -49.51666920 Ry
Harris-Foulkes estimate = -49.51666842 Ry
estimated scf accuracy < 0.00000538 Ry
total energy = -49.51672281 Ry
estimated scf accuracy < 0.00000491 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
iteration # 6 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.49E-08, avg # of iterations = 2.1
ethr = 4.09E-08, avg # of iterations = 2.3
total cpu time spent up to now is 5.6 secs
total cpu time spent up to now is 1.5 secs
total energy = -49.51672275 Ry
estimated scf accuracy < 0.00000179 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.49E-08, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3477 -7.7722 -7.7722 -6.0637 -6.0637 -5.3081 -4.2864 -3.4133
-2.1203 -2.0725
-11.3476 -7.7723 -7.7722 -6.0635 -6.0635 -5.3092 -4.2863 -3.4132
-2.1205 -2.0736
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320
-3.0030 -1.8417
-11.0995 -8.9047 -7.5280 -5.8358 -5.3854 -5.0715 -4.4921 -3.9319
-3.0040 -1.8427
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990
-2.6570 -1.3836
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990
-2.6572 -1.3836
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320
-3.0030 -1.8416
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3477 -7.7722 -7.7722 -6.0637 -6.0637 -5.3081 -4.2864 -3.4133
-2.1201 -2.0725
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320
-3.0030 -1.8417
-10.6053 -9.8698 -7.0423 -6.3226 -5.3843 -4.7284 -4.5990 -3.9001
-2.6570 -1.3847
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8518 -8.6604 -8.6604 -6.5058 -4.8331 -4.2702 -4.2701 -2.9567
-2.7690 -2.7690
-10.8517 -8.6604 -8.6603 -6.5058 -4.8341 -4.2701 -4.2700 -2.9565
-2.7701 -2.7700
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575
-2.4574 -2.3032
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575
-2.4573 -2.3032
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8518 -8.6604 -8.6604 -6.5058 -4.8331 -4.2702 -4.2701 -2.9566
-2.7690 -2.7690
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320
-3.0030 -1.8417
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990
-2.6572 -1.3834
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575
-2.4574 -2.3032
-10.3581 -9.6238 -8.1740 -7.4518 -4.3624 -3.8400 -3.6644 -3.2573
-2.4574 -2.3043
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8662 -9.1344 -9.1344 -8.4064 -3.8903 -3.1943 -3.1943 -2.5007
-2.1094 -2.0454
-9.8661 -9.1344 -9.1343 -8.4063 -3.8914 -3.1954 -3.1953 -2.5017
-2.1094 -2.0453
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
the Fermi energy is -4.2472 ev
-9.8662 -9.1344 -9.1344 -8.4064 -3.8903 -3.1943 -3.1943 -2.5004
-2.1095 -2.0454
! total energy = -49.51672303 Ry
estimated scf accuracy < 0.00000056 Ry
smearing contrib. (-TS) = -0.00022402 Ry
internal energy E=F+TS = -49.51649901 Ry
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 30.18685369 Ry
hartree contribution = -14.53446333 Ry
xc contribution = -39.22063595 Ry
ewald contribution = -25.94825342 Ry
-10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575
-2.4574 -2.3033
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990
-2.6572 -1.3835
the Fermi energy is -4.2469 ev
! total energy = -49.51666959 Ry
Harris-Foulkes estimate = -49.51666972 Ry
estimated scf accuracy < 0.00000070 Ry
The total energy is the sum of the following terms:
one-electron contribution = 30.18424823 Ry
hartree contribution = -14.53156021 Ry
xc contribution = -39.22087884 Ry
ewald contribution = -25.94825331 Ry
smearing contrib. (-TS) = -0.00022547 Ry
convergence has been achieved in 6 iterations
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000048 -0.00000031 -0.00000523
atom 2 type 1 force = -0.00000086 0.00000398 -0.00000351
atom 3 type 1 force = -0.00000030 -0.00000013 -0.00000468
atom 4 type 1 force = 0.00000068 -0.00000354 -0.00000473
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000011 Total SCF correction = 0.000115
SCF correction compared to forces is large: reduce conv_thr to get better values
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file Al001_bc1.save
Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc1.save/
init_run : 0.39s CPU 0.42s WALL ( 1 calls)
electrons : 4.39s CPU 5.15s WALL ( 1 calls)
forces : 0.13s CPU 0.22s WALL ( 1 calls)
init_run : 0.18s CPU 0.19s WALL ( 1 calls)
electrons : 1.32s CPU 1.38s WALL ( 1 calls)
forces : 0.07s CPU 0.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.27s CPU 0.28s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 3.72s CPU 4.28s WALL ( 7 calls)
sum_band : 0.53s CPU 0.67s WALL ( 7 calls)
v_of_rho : 0.11s CPU 0.16s WALL ( 7 calls)
newd : 0.03s CPU 0.03s WALL ( 7 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 7 calls)
c_bands : 1.00s CPU 1.03s WALL ( 8 calls)
sum_band : 0.19s CPU 0.20s WALL ( 8 calls)
v_of_rho : 0.10s CPU 0.10s WALL ( 8 calls)
newd : 0.03s CPU 0.04s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.09s WALL ( 288 calls)
cegterg : 3.65s CPU 4.18s WALL ( 126 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 126 calls)
addusdens : 0.03s CPU 0.03s WALL ( 7 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 108 calls)
cegterg : 0.98s CPU 1.01s WALL ( 48 calls)
Called by *egterg:
h_psi : 2.99s CPU 3.64s WALL ( 546 calls)
s_psi : 0.10s CPU 0.07s WALL ( 546 calls)
g_psi : 0.02s CPU 0.02s WALL ( 402 calls)
cdiaghg : 0.12s CPU 0.13s WALL ( 510 calls)
cdiaghg : 0.03s CPU 0.04s WALL ( 191 calls)
h_psi : 0.89s CPU 0.91s WALL ( 203 calls)
s_psi : 0.01s CPU 0.01s WALL ( 203 calls)
g_psi : 0.01s CPU 0.01s WALL ( 149 calls)
Called by h_psi:
h_psi:pot : 2.97s CPU 3.62s WALL ( 546 calls)
h_psi:calbec : 0.11s CPU 0.11s WALL ( 546 calls)
vloc_psi : 2.76s CPU 3.43s WALL ( 546 calls)
add_vuspsi : 0.10s CPU 0.07s WALL ( 546 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 203 calls)
vloc_psi : 0.85s CPU 0.87s WALL ( 203 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 203 calls)
General routines
calbec : 0.16s CPU 0.17s WALL ( 744 calls)
fft : 0.07s CPU 0.08s WALL ( 106 calls)
fftw : 2.90s CPU 3.55s WALL ( 9502 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
calbec : 0.03s CPU 0.03s WALL ( 275 calls)
fft : 0.05s CPU 0.06s WALL ( 100 calls)
ffts : 0.00s CPU 0.00s WALL ( 8 calls)
fftw : 0.90s CPU 0.92s WALL ( 3546 calls)
Parallel routines
fft_scatter : 0.94s CPU 0.98s WALL ( 9608 calls)
fft_scatt_xy : 0.09s CPU 0.10s WALL ( 3654 calls)
fft_scatt_yz : 0.25s CPU 0.26s WALL ( 3654 calls)
PWSCF : 4.97s CPU 5.85s WALL
PWSCF : 1.72s CPU 1.80s WALL
This run was terminated on: 23: 6:34 21Aug2017
This run was terminated on: 1:47:56 19May2020
=------------------------------------------------------------------------------=
JOB DONE.

503
PW/examples/ESM_example/reference/Al001_bc1.xml Normal file
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME=" 1:47:56">This run was terminated on: 1:47:56 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001_bc1</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>true</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="1">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="4" alat="1.082227268674e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.500000000000e-2">mp</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.079261520000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>false</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc1</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>7</n_scf_steps>
<scf_error>2.785830521809037e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="4" alat="1.082227268674e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>16</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inversion">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 4.772417716339431e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
<etot>-2.475836151319192e1</etot>
<eband>-3.253386456844749e0</eband>
<ehart>-7.267231665458631e0</ehart>
<vtxc>-3.814398788126740e0</vtxc>
<etxc>-1.961031797473005e1</etxc>
<ewald>-1.297412671014461e1</ewald>
<demet>-1.120090485270341e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>10</nbnd>
<nelec>1.200000000000000e1</nelec>
<num_of_atomic_wfc>16</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.560812977881155e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>6</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.500000000000e-2">mp</smearing>
<ks_energies>
<k_point weight="2.222222222222e-1">8.333333333333332e-2 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>3999</npw>
<eigenvalues size="10">
-4.170182406498211e-1 -2.856250011528298e-1 -2.856219434060555e-1 -2.228306291095685e-1 -2.228297025834389e-1
-1.951090015842032e-1 -1.575200427413391e-1 -1.254328337522191e-1 -7.792512358571541e-2 -7.620511627402317e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000002998093e0 1.000000002999696e0
1.000725886258583e0 5.807592111503740e-1 -6.934987693326113e-3 -2.295422509869442e-12 -7.020037038085849e-13
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">8.333333333333332e-2 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="10">
-4.078988059731346e-1 -3.272429781500483e-1 -2.766499470784849e-1 -2.144608976738126e-1 -1.979087232988609e-1
-1.863754392341798e-1 -1.650800820199539e-1 -1.444934756146429e-1 -1.103962904285194e-1 -6.771922925603613e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000271251660e0 1.000290086267332e0
1.007499893381889e0 9.199781868519183e-1 1.732043905360836e-2 -7.218370942930584e-5 -1.371970561796028e-15
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">8.333333333333332e-2 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="10">
-3.897360702870954e-1 -3.627091663173566e-1 -2.588012462259934e-1 -2.323511397336982e-1 -1.978701628721094e-1
-1.737642583411027e-1 -1.690107890813992e-1 -1.433256376419466e-1 -9.764189778220350e-2 -5.088607743845623e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000008160e0 1.000293930512723e0
1.035112754190405e0 1.004246022430757e0 -1.836652991136056e-3 -2.632643864169195e-7 -8.469024681059572e-22
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="2.222222222222e-1">2.500000000000000e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4007</npw>
<eigenvalues size="10">
-3.987939622265900e-1 -3.182641772883883e-1 -3.182617730688035e-1 -2.390829276003626e-1 -1.776511945546145e-1
-1.569218057949459e-1 -1.569201533231445e-1 -1.086511754268209e-1 -1.017986733138297e-1 -1.017962883777758e-1
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000076e0 1.030304314018966e0
5.473379780515394e-1 5.472452331641572e-1 -3.668616696127485e-5 -1.941676218781460e-6 -1.939541385127073e-6
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">2.500000000000000e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="10">
-3.806542789698664e-1 -3.536686125074139e-1 -3.003880655663827e-1 -2.738497072400082e-1 -1.603139756179186e-1
-1.411158955446596e-1 -1.346649673170870e-1 -1.197046665734318e-1 -9.030655446888042e-2 -8.468165148491822e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 7.285844078173427e-1
-2.488624843810890e-2 -3.071428745832325e-2 -1.607528283229578e-3 -5.237177812651064e-9 -1.857114898437993e-10
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="2.222222222222e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="10">
-3.625724920855685e-1 -3.356811981845194e-1 -3.356789189751936e-1 -3.089263406618083e-1 -1.430059549913262e-1
-1.174292122457194e-1 -1.174268391542861e-1 -9.193563996468836e-2 -7.751869739919602e-2 -7.516376651870758e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -6.183275015291104e-3
-8.160147923972614e-4 -8.154153068026609e-4 -1.304871203478384e-8 -1.739151584502974e-12 -3.381894384862937e-13
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 4" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>1.716103000000000e0</cpu>
<wall>1.784225940704346e0</wall>
</total>
<partial label="electrons" calls="1">
<cpu>1.323644000000000e0</cpu>
<wall>1.376657009124756e0</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME=" 1:47:56"></closed>
</qes:espresso>

144
PW/examples/ESM_example/reference/Al001_bc2.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 11.7258958 -11.7245356 0.0013602
-5.67 0.0000 13.7914955 -13.7926866 -0.0011911
-5.50 0.0001 17.2427722 -17.2418796 0.0008927
-5.33 0.0002 22.0678397 -22.0684248 -0.0005851
-5.17 0.0003 27.5869114 -27.5868543 0.0000571
-5.00 0.0004 33.1029095 -33.1027729 0.0001367
-4.83 0.0006 38.6204171 -38.6214319 -0.0010148
-4.67 0.0010 44.1377502 -44.1372136 0.0005366
-4.50 0.0014 49.6535612 -49.6558697 -0.0023085
-4.33 0.0021 55.1718365 -55.1718346 0.0000019
-4.17 0.0031 60.6860006 -60.6901006 -0.0041001
-4.00 0.0045 66.2043194 -66.2066791 -0.0023597
-3.83 0.0064 71.7167867 -71.7241134 -0.0073268
-3.67 0.0093 77.2336179 -77.2417252 -0.0081073
-3.50 0.0135 82.7437713 -82.7579651 -0.0141937
-3.33 0.0195 88.2566440 -88.2768823 -0.0202384
-3.17 0.0282 93.7623801 -93.7917745 -0.0293944
-3.00 0.0404 99.2669580 -99.3120061 -0.0450481
-2.83 0.0583 104.7631151 -104.8256992 -0.0625840
-2.67 0.0848 110.2512626 -110.3469296 -0.0956670
-2.50 0.1235 115.7263152 -115.8599002 -0.1335849
-2.33 0.1796 121.1811439 -121.3815017 -0.2003578
-2.17 0.2617 126.6100516 -126.8945074 -0.2844557
-2.00 0.3821 131.9957769 -132.4156194 -0.4198425
-1.83 0.5566 137.3252587 -137.9295970 -0.6043383
-1.67 0.8030 142.5653717 -143.4492439 -0.8838722
-1.50 1.1430 147.6842702 -148.9652118 -1.2809415
-1.33 1.6013 152.6237926 -154.4824973 -1.8587048
-1.17 2.1918 157.3183181 -160.0017081 -2.6833900
-1.00 2.8913 161.6741072 -165.5183596 -3.8442524
-0.83 3.6206 165.5869650 -171.0308089 -5.4438439
-0.67 4.2691 168.9462604 -176.4802506 -7.5339902
-0.50 4.7559 171.6523316 -182.6345384 -10.9822068
-0.33 5.0677 173.6335659 -189.0809854 -15.4474195
-0.17 5.2350 174.8376579 -193.6762592 -18.8386013
0.00 5.2875 175.2435675 -195.2601671 -20.0165996
0.17 5.2350 174.8376791 -193.6762592 -18.8385801
0.33 5.0677 173.6336068 -189.0809854 -15.4473786
0.50 4.7559 171.6523894 -182.6345384 -10.9821490
0.67 4.2691 168.9463314 -176.4802506 -7.5339193
0.83 3.6206 165.5870450 -171.0308089 -5.4437639
1.00 2.8913 161.6741924 -165.5183596 -3.8441671
1.17 2.1918 157.3184052 -160.0017081 -2.6833029
1.33 1.6013 152.6238790 -154.4824973 -1.8586183
1.50 1.1430 147.6843542 -148.9652118 -1.2808576
1.67 0.8030 142.5654522 -143.4492439 -0.8837917
1.83 0.5566 137.3253351 -137.9295970 -0.6042619
2.00 0.3821 131.9958491 -132.4156194 -0.4197703
2.17 0.2617 126.6101195 -126.8945074 -0.2843878
2.33 0.1796 121.1812077 -121.3815017 -0.2002940
2.50 0.1235 115.7263751 -115.8599002 -0.1335251
2.67 0.0848 110.2513187 -110.3469296 -0.0956109
2.83 0.0583 104.7631677 -104.8256992 -0.0625315
3.00 0.0404 99.2670072 -99.3120061 -0.0449990
3.17 0.0282 93.7624261 -93.7917745 -0.0293485
3.33 0.0195 88.2566869 -88.2768823 -0.0201955
3.50 0.0135 82.7438112 -82.7579651 -0.0141539
3.67 0.0093 77.2336549 -77.2417252 -0.0080703
3.83 0.0064 71.7168209 -71.7241134 -0.0072926
4.00 0.0045 66.2043508 -66.2066791 -0.0023282
4.17 0.0031 60.6860293 -60.6901006 -0.0040713
4.33 0.0021 55.1718626 -55.1718346 0.0000279
4.50 0.0014 49.6535846 -49.6558697 -0.0022851
4.67 0.0010 44.1377710 -44.1372136 0.0005574
4.83 0.0006 38.6204353 -38.6214319 -0.0009966
5.00 0.0004 33.1029251 -33.1027729 0.0001523
5.17 0.0003 27.5869244 -27.5868543 0.0000701
5.33 0.0002 22.0678501 -22.0684248 -0.0005747
5.50 0.0001 17.2427800 -17.2418796 0.0009005
5.67 0.0000 13.7915007 -13.7926866 -0.0011859
5.83 0.0000 11.7258984 -11.7245356 0.0013628
6.00 0.0000 11.0326942 -11.0341165 -0.0014223
-5.92 0.0000061 2.7586230 -2.7588326 -0.0002096
-5.75 0.0000199 8.2758681 -8.2752577 0.0006103
-5.58 0.0000566 13.7931098 -13.7940795 -0.0009696
-5.42 0.0001165 19.3103426 -19.3091238 0.0012188
-5.25 0.0001988 24.8275572 -24.8290168 -0.0014596
-5.08 0.0003213 30.3447409 -30.3433812 0.0013597
-4.92 0.0005144 35.8618744 -35.8634840 -0.0016096
-4.75 0.0007961 41.3789279 -41.3781202 0.0008077
-4.58 0.0011786 46.8958582 -46.8974763 -0.0016181
-4.42 0.0017154 52.4126059 -52.4132873 -0.0006814
-4.25 0.0025189 57.9290873 -57.9311233 -0.0020360
-4.08 0.0037073 63.4451778 -63.4486918 -0.0035141
-3.92 0.0053831 68.9606939 -68.9646667 -0.0039728
-3.75 0.0077424 74.4753764 -74.4840599 -0.0086834
-3.58 0.0111872 79.9888586 -79.9983958 -0.0095372
-3.42 0.0162528 85.5006056 -85.5191072 -0.0185017
-3.25 0.0235065 91.0098338 -91.0325692 -0.0227353
-3.08 0.0337587 96.5154218 -96.5536166 -0.0381948
-2.92 0.0485456 102.0157787 -102.0673441 -0.0515654
-2.75 0.0703497 107.5086065 -107.5874965 -0.0788900
-2.58 0.1024170 112.9905222 -113.1027344 -0.1122122
-2.42 0.1490171 118.4565577 -118.6208050 -0.1642473
-2.25 0.2167994 123.8994874 -124.1386128 -0.2391253
-2.08 0.3162650 129.3087890 -129.6537238 -0.3449348
-1.92 0.4616471 134.6690359 -135.1747658 -0.5057300
-1.75 0.6696572 139.9577339 -140.6864717 -0.7287378
-1.58 0.9598452 145.1427561 -146.2110380 -1.0682819
-1.42 1.3559693 150.1793229 -151.7191362 -1.5398133
-1.25 1.8801183 155.0064293 -157.2479238 -2.2414945
-1.08 2.5313890 159.5437371 -162.7517342 -3.2079971
-0.92 3.2588046 163.6920831 -168.2921377 -4.6000545
-0.75 3.9612167 167.3413115 -173.7289740 -6.3876625
-0.58 4.5349920 170.3851401 -179.4305414 -9.0454013
-0.42 4.9321855 172.7362501 -185.9504412 -13.2141911
-0.25 5.1672162 174.3335515 -191.7216889 -17.3881374
-0.08 5.2745919 175.1405602 -194.8632093 -19.7226491
0.08 5.2745919 175.1405602 -194.8632093 -19.7226491
0.25 5.1672162 174.3335515 -191.7216889 -17.3881374
0.42 4.9321855 172.7362501 -185.9504412 -13.2141911
0.58 4.5349920 170.3851401 -179.4305414 -9.0454013
0.75 3.9612167 167.3413115 -173.7289740 -6.3876625
0.92 3.2588046 163.6920831 -168.2921377 -4.6000545
1.08 2.5313890 159.5437371 -162.7517342 -3.2079971
1.25 1.8801183 155.0064293 -157.2479238 -2.2414945
1.42 1.3559693 150.1793229 -151.7191362 -1.5398133
1.58 0.9598452 145.1427561 -146.2110380 -1.0682819
1.75 0.6696572 139.9577339 -140.6864717 -0.7287378
1.92 0.4616471 134.6690359 -135.1747658 -0.5057300
2.08 0.3162650 129.3087890 -129.6537238 -0.3449348
2.25 0.2167994 123.8994874 -124.1386128 -0.2391253
2.42 0.1490171 118.4565577 -118.6208050 -0.1642473
2.58 0.1024170 112.9905222 -113.1027344 -0.1122122
2.75 0.0703497 107.5086065 -107.5874965 -0.0788900
2.92 0.0485456 102.0157787 -102.0673441 -0.0515654
3.08 0.0337587 96.5154218 -96.5536166 -0.0381948
3.25 0.0235065 91.0098338 -91.0325692 -0.0227353
3.42 0.0162528 85.5006056 -85.5191072 -0.0185017
3.58 0.0111872 79.9888586 -79.9983958 -0.0095372
3.75 0.0077424 74.4753764 -74.4840599 -0.0086834
3.92 0.0053831 68.9606939 -68.9646667 -0.0039728
4.08 0.0037073 63.4451778 -63.4486918 -0.0035141
4.25 0.0025189 57.9290873 -57.9311233 -0.0020360
4.42 0.0017154 52.4126059 -52.4132873 -0.0006814
4.58 0.0011786 46.8958582 -46.8974763 -0.0016181
4.75 0.0007961 41.3789279 -41.3781202 0.0008077
4.92 0.0005144 35.8618744 -35.8634840 -0.0016096
5.08 0.0003213 30.3447409 -30.3433812 0.0013597
5.25 0.0001988 24.8275572 -24.8290168 -0.0014596
5.42 0.0001165 19.3103426 -19.3091238 0.0012188
5.58 0.0000566 13.7931098 -13.7940795 -0.0009696
5.75 0.0000199 8.2758681 -8.2752577 0.0006103
5.92 0.0000061 2.7586230 -2.7588326 -0.0002096

316
PW/examples/ESM_example/reference/Al001_bc2.out
View File

@ -1,17 +1,21 @@
Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:34
Program PWSCF v.6.5 starts on 19May2020 at 1:47:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 8 processor cores
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 2
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Waiting for input...
Reading input from standard input
@ -25,6 +29,8 @@
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Parallelization info
--------------------
@ -47,11 +53,13 @@
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
Effective Screening Medium Method
=================================
Boundary Conditions: Metal-Slab-Metal
total charge in unit cell = 0.0000
grid points for fit at edges = 4
@ -70,8 +78,8 @@
PseudoPot. # 1 for Al read from file:
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
/Users/otani/Program/q-e/pseudo/Al.pbe-n-van.UPF
MD5 check sum: cbc97ad259b400557db688b98a6ada97
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
@ -83,7 +91,7 @@
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry found
16 Sym. Ops., with inversion, found
@ -95,295 +103,209 @@
3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 18 Methfessel-Paxton smearing, width (Ry)= 0.0300
number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111
k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111
k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111
k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111
k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111
k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111
k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111
k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111
k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111
k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111
k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111
k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111
k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111
k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111
k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.4444444
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.4444444
k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2222222
k( 5) = ( 0.2500000 0.4166667 0.0000000), wk = 0.4444444
k( 6) = ( 0.4166667 0.4166667 0.0000000), wk = 0.2222222
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 8.92MB
Estimated max dynamical RAM per process > 9.36 MB
Estimated total allocated dynamical RAM > 35.66MB
Estimated total dynamical RAM > 37.46 MB
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative core charge= -0.000012
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000169
starting charge 11.99014, renormalised to 12.00000
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
Starting wfcs are 16 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
iteration # 1 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.6
ethr = 1.00E-02, avg # of iterations = 2.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.68E-04, avg # of iterations = 4.1
ethr = 3.59E-04, avg # of iterations = 4.2
negative rho (up, down): 9.433E-05 0.000E+00
negative rho (up, down): 9.295E-05 0.000E+00
total cpu time spent up to now is 2.1 secs
total cpu time spent up to now is 0.7 secs
total energy = -49.52107828 Ry
Harris-Foulkes estimate = -49.54041920 Ry
estimated scf accuracy < 0.07836736 Ry
total energy = -49.52108804 Ry
estimated scf accuracy < 0.07863089 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
iteration # 2 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.53E-04, avg # of iterations = 1.0
ethr = 6.55E-04, avg # of iterations = 1.0
negative rho (up, down): 8.562E-06 0.000E+00
negative rho (up, down): 7.889E-06 0.000E+00
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 0.8 secs
total energy = -49.51180317 Ry
Harris-Foulkes estimate = -49.52313698 Ry
estimated scf accuracy < 0.02686367 Ry
total energy = -49.51186346 Ry
estimated scf accuracy < 0.02683039 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
iteration # 3 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.24E-04, avg # of iterations = 1.6
ethr = 2.24E-04, avg # of iterations = 1.5
negative rho (up, down): 1.232E-07 0.000E+00
negative rho (up, down): 4.278E-08 0.000E+00
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 1.1 secs
total energy = -49.51558863 Ry
Harris-Foulkes estimate = -49.51581593 Ry
estimated scf accuracy < 0.00074740 Ry
total energy = -49.51557943 Ry
estimated scf accuracy < 0.00072571 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
iteration # 4 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.23E-06, avg # of iterations = 5.9
ethr = 6.05E-06, avg # of iterations = 5.8
negative rho (up, down): 1.098E-08 0.000E+00
total cpu time spent up to now is 1.4 secs
total cpu time spent up to now is 4.2 secs
total energy = -49.51670741 Ry
estimated scf accuracy < 0.00001838 Ry
total energy = -49.51665250 Ry
Harris-Foulkes estimate = -49.51665561 Ry
estimated scf accuracy < 0.00003306 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
iteration # 5 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.75E-07, avg # of iterations = 4.3
ethr = 1.53E-07, avg # of iterations = 5.0
total cpu time spent up to now is 5.0 secs
total cpu time spent up to now is 1.6 secs
total energy = -49.51666824 Ry
Harris-Foulkes estimate = -49.51666872 Ry
estimated scf accuracy < 0.00001102 Ry
total energy = -49.51672431 Ry
estimated scf accuracy < 0.00000824 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
iteration # 6 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.18E-08, avg # of iterations = 2.4
ethr = 6.87E-08, avg # of iterations = 2.8
total cpu time spent up to now is 5.6 secs
total cpu time spent up to now is 1.8 secs
total energy = -49.51666936 Ry
Harris-Foulkes estimate = -49.51667001 Ry
estimated scf accuracy < 0.00000115 Ry
total energy = -49.51672144 Ry
estimated scf accuracy < 0.00000794 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
iteration # 7 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.60E-09, avg # of iterations = 3.8
ethr = 6.62E-08, avg # of iterations = 1.0
total cpu time spent up to now is 6.3 secs
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3506 -7.7751 -7.7751 -6.0666 -6.0665 -5.3114 -4.2893 -3.4162
-2.1233 -2.0759
-11.3545 -7.7790 -7.7789 -6.0705 -6.0704 -5.3143 -4.2932 -3.4202
-2.1269 -2.0789
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
-11.1063 -8.9115 -7.5348 -5.8427 -5.3921 -5.0766 -4.4990 -3.9388
-3.0091 -1.8479
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6600 -1.3867
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6601 -1.3867
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3506 -7.7751 -7.7751 -6.0666 -6.0665 -5.3114 -4.2893 -3.4162
-2.1231 -2.0758
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
-10.6121 -9.8766 -7.0491 -6.3293 -5.3913 -4.7353 -4.6041 -3.9052
-2.6639 -1.3896
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8547 -8.6633 -8.6633 -6.5087 -4.8363 -4.2730 -4.2730 -2.9596
-2.7723 -2.7723
-10.8585 -8.6672 -8.6671 -6.5126 -4.8392 -4.2770 -4.2769 -2.9636
-2.7752 -2.7751
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4603 -2.3065
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4605 -2.3065
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8547 -8.6633 -8.6633 -6.5087 -4.8363 -4.2730 -4.2730 -2.9596
-2.7723 -2.7723
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6601 -1.3866
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4603 -2.3065
-10.3649 -9.6306 -8.1808 -7.4586 -4.3675 -3.8469 -3.6696 -3.2643
-2.4642 -2.3095
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8690 -9.1373 -9.1373 -8.4093 -3.8936 -3.1976 -3.1976 -2.5040
-2.1123 -2.0483
-9.8729 -9.1412 -9.1411 -8.4131 -3.8965 -3.2006 -3.2005 -2.5069
-2.1164 -2.0523
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
the Fermi energy is -4.2534 ev
-9.8690 -9.1373 -9.1373 -8.4093 -3.8936 -3.1976 -3.1976 -2.5038
-2.1124 -2.0482
! total energy = -49.51672291 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = -0.00022659 Ry
internal energy E=F+TS = -49.51649632 Ry
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4603 -2.3065
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6601 -1.3867
the Fermi energy is -4.2499 ev
! total energy = -49.51666983 Ry
Harris-Foulkes estimate = -49.51666975 Ry
estimated scf accuracy < 0.00000010 Ry
The total energy is the sum of the following terms:
one-electron contribution = -144.99471656 Ry
hartree contribution = 73.05709722 Ry
xc contribution = -39.22075664 Ry
ewald contribution = 61.64193118 Ry
smearing contrib. (-TS) = -0.00022502 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -144.99397611 Ry
hartree contribution = 73.05621590 Ry
xc contribution = -39.22066757 Ry
ewald contribution = 61.64193145 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000176 -0.00000156 -0.00000071
atom 2 type 1 force = -0.00000160 0.00000045 -0.00000073
atom 3 type 1 force = -0.00000017 0.00000140 0.00000000
atom 4 type 1 force = 0.00000001 -0.00000029 -0.00000008
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000003 Total SCF correction = 0.000018
SCF correction compared to forces is large: reduce conv_thr to get better values
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file Al001_bc2.save
Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2.save/
init_run : 0.44s CPU 0.55s WALL ( 1 calls)
electrons : 4.88s CPU 5.73s WALL ( 1 calls)
forces : 0.15s CPU 0.22s WALL ( 1 calls)
init_run : 0.20s CPU 0.20s WALL ( 1 calls)
electrons : 1.49s CPU 1.61s WALL ( 1 calls)
forces : 0.09s CPU 0.10s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.28s CPU 0.35s WALL ( 1 calls)
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 4.13s CPU 4.77s WALL ( 8 calls)
sum_band : 0.60s CPU 0.75s WALL ( 8 calls)
v_of_rho : 0.14s CPU 0.18s WALL ( 8 calls)
newd : 0.03s CPU 0.05s WALL ( 8 calls)
c_bands : 1.12s CPU 1.20s WALL ( 8 calls)
sum_band : 0.23s CPU 0.24s WALL ( 8 calls)
v_of_rho : 0.10s CPU 0.13s WALL ( 8 calls)
newd : 0.03s CPU 0.03s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.10s WALL ( 324 calls)
cegterg : 4.05s CPU 4.66s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 144 calls)
addusdens : 0.04s CPU 0.04s WALL ( 8 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 108 calls)
cegterg : 1.10s CPU 1.18s WALL ( 48 calls)
Called by *egterg:
h_psi : 3.31s CPU 4.12s WALL ( 625 calls)
s_psi : 0.11s CPU 0.06s WALL ( 625 calls)
g_psi : 0.02s CPU 0.02s WALL ( 463 calls)
cdiaghg : 0.14s CPU 0.15s WALL ( 589 calls)
cdiaghg : 0.04s CPU 0.04s WALL ( 185 calls)
h_psi : 0.99s CPU 1.05s WALL ( 197 calls)
s_psi : 0.01s CPU 0.01s WALL ( 197 calls)
g_psi : 0.01s CPU 0.01s WALL ( 143 calls)
Called by h_psi:
h_psi:pot : 3.28s CPU 4.09s WALL ( 625 calls)
h_psi:calbec : 0.13s CPU 0.13s WALL ( 625 calls)
vloc_psi : 3.04s CPU 3.87s WALL ( 625 calls)
add_vuspsi : 0.11s CPU 0.08s WALL ( 625 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 197 calls)
vloc_psi : 0.94s CPU 1.00s WALL ( 197 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 197 calls)
General routines
calbec : 0.18s CPU 0.18s WALL ( 841 calls)
fft : 0.11s CPU 0.11s WALL ( 119 calls)
fftw : 3.21s CPU 4.02s WALL ( 10574 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
calbec : 0.03s CPU 0.03s WALL ( 269 calls)
fft : 0.05s CPU 0.06s WALL ( 100 calls)
ffts : 0.00s CPU 0.00s WALL ( 8 calls)
fftw : 1.02s CPU 1.08s WALL ( 3450 calls)
Parallel routines
fft_scatter : 1.15s CPU 1.20s WALL ( 10693 calls)
fft_scatt_xy : 0.10s CPU 0.10s WALL ( 3558 calls)
fft_scatt_yz : 0.33s CPU 0.38s WALL ( 3558 calls)
PWSCF : 5.52s CPU 6.56s WALL
PWSCF : 1.88s CPU 2.04s WALL
This run was terminated on: 23: 6:41 21Aug2017
This run was terminated on: 1:47:58 19May2020
=------------------------------------------------------------------------------=
JOB DONE.

505
PW/examples/ESM_example/reference/Al001_bc2.xml Normal file
View File

@ -0,0 +1,505 @@
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME=" 1:47:58">This run was terminated on: 1:47:58 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001_bc2</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>true</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="1">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="4" alat="1.082227268674e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.500000000000e-2">mp</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.079261520000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>false</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc2</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>0.000000000000000e0</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>7</n_scf_steps>
<scf_error>2.084650887919235e-8</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="4" alat="1.082227268674e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>16</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inversion">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 4.772417716339431e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
<etot>-2.475836145629404e1</etot>
<eband>-3.256289510638959e0</eband>
<ehart>3.652810794896165e1</ehart>
<vtxc>-3.814425213746605e0</vtxc>
<etxc>-1.961033378317635e1</etxc>
<ewald>3.082096572512818e1</ewald>
<demet>-1.132944407088629e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>10</nbnd>
<nelec>1.200000000000000e1</nelec>
<num_of_atomic_wfc>16</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.563113631585558e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>6</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.500000000000e-2">mp</smearing>
<ks_energies>
<k_point weight="2.222222222222e-1">8.333333333333332e-2 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>3999</npw>
<eigenvalues size="10">
-4.172684752955599e-1 -2.858733386634247e-1 -2.858685032423083e-1 -2.230862969596928e-1 -2.230848224940814e-1
-1.952964157539750e-1 -1.577709029033351e-1 -1.256915878613767e-1 -7.816058231274864e-2 -7.639722709398642e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000002954133e0 1.000000002956648e0
1.000735650635067e0 5.819142998739758e-1 -6.979482375273184e-3 -2.303868285472684e-12 -6.836819056423765e-13
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">8.333333333333332e-2 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="10">
-4.081490109415061e-1 -3.274925269062009e-1 -2.768974820818177e-1 -2.147163086967531e-1 -1.981576852515269e-1
-1.865629906939430e-1 -1.653336780279537e-1 -1.447497672709700e-1 -1.105830953342468e-1 -6.790877415334718e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000267838256e0 1.000288219235155e0
1.007569941581728e0 9.206809966035845e-1 1.781237924884110e-2 -7.100797075693997e-5 -1.329628081526880e-15
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">8.333333333333332e-2 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="10">
-3.899861942431233e-1 -3.629591356076069e-1 -2.590489863404608e-1 -2.325992760403913e-1 -1.981256186464018e-1
-1.740198823542218e-1 -1.691986344425992e-1 -1.435143895950706e-1 -9.789510247031751e-2 -5.106786041675999e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000008063e0 1.000291394037023e0
1.035138634203050e0 1.003670948105301e0 -2.419266797095199e-3 -2.663277846030056e-7 -8.098956119871865e-22
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="2.222222222222e-1">2.500000000000000e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4007</npw>
<eigenvalues size="10">
-3.990441356590467e-1 -3.185144517144863e-1 -3.185106422506925e-1 -2.393326980439554e-1 -1.778388887333627e-1
-1.571760585220678e-1 -1.571734460066729e-1 -1.089102157334346e-1 -1.019884761600387e-1 -1.019846871682664e-1
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000075e0 1.030418396188659e0
5.486952715802134e-1 5.485486881841640e-1 -3.710963974197429e-5 -1.905935242537188e-6 -1.902604329865245e-6
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">2.500000000000000e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="10">
-3.809043895857709e-1 -3.539185795976349e-1 -3.006376928089027e-1 -2.740994199511708e-1 -1.605019663037998e-1
-1.413701270733105e-1 -1.348538455493038e-1 -1.199615462330416e-1 -9.055901723247183e-2 -8.487090414334975e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 7.265058550197497e-1
-2.471592242101725e-2 -3.060529107787067e-2 -1.619904547646190e-3 -5.304202002383251e-9 -1.810741490444437e-10
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="2.222222222222e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="10">
-3.628225493663083e-1 -3.359318033926461e-1 -3.359282082094531e-1 -3.091762489252954e-1 -1.431934145917103e-1
-1.176192578471203e-1 -1.176155870081767e-1 -9.212565300741547e-2 -7.777542779733483e-2 -7.541967400327982e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -6.734843247827317e-3
-8.059575828613150e-4 -8.050406499714626e-4 -1.276284047137652e-8 -1.771188978771984e-12 -3.444156463132066e-13
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 4" order="F">
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>1.875870000000000e0</cpu>
<wall>2.020612955093384e0</wall>
</total>
<partial label="electrons" calls="1">
<cpu>1.486672000000000e0</cpu>
<wall>1.614135980606079e0</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME=" 1:47:58"></closed>
</qes:espresso>

144
PW/examples/ESM_example/reference/Al001_bc2_efield.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 11.7222387 -11.3274888 0.3947499
-5.67 0.0000 13.7841820 -13.3089821 0.4751999
-5.50 0.0001 17.2318043 -16.6991619 0.5326424
-5.33 0.0001 22.0532205 -21.5085864 0.5446342
-5.17 0.0002 27.5686458 -27.0351070 0.5335388
-5.00 0.0003 33.0810043 -32.5594192 0.5215851
-4.83 0.0006 38.5948819 -38.0861428 0.5087392
-4.67 0.0009 44.1085983 -43.6103297 0.4982686
-4.50 0.0013 49.6208107 -49.1370538 0.4837569
-4.33 0.0019 55.1355115 -54.6614063 0.4741053
-4.17 0.0028 60.6461332 -60.1877706 0.4583626
-4.00 0.0041 66.1609524 -65.7126959 0.4482565
-3.83 0.0060 71.6699766 -71.2382768 0.4316998
-3.67 0.0087 77.1834385 -76.7641828 0.4192558
-3.50 0.0127 82.6903188 -82.2886230 0.4016958
-3.33 0.0185 88.2000422 -87.8157827 0.3842594
-3.17 0.0269 93.7027874 -93.3389221 0.3638653
-3.00 0.0388 99.2045744 -98.8673566 0.3372178
-2.83 0.0563 104.6981913 -104.3893273 0.3088640
-2.67 0.0823 110.1841121 -109.9187404 0.2653717
-2.50 0.1204 115.6573292 -115.4399981 0.2173311
-2.33 0.1758 121.1108063 -120.9697832 0.1410231
-2.17 0.2570 126.5389537 -126.4910659 0.0478878
-2.00 0.3766 131.9246302 -132.0203793 -0.0957491
-1.83 0.5503 137.2549019 -137.5426104 -0.2877085
-1.67 0.7961 142.4967651 -143.0704855 -0.5737204
-1.50 1.1357 147.6184721 -148.5946794 -0.9762072
-1.33 1.5939 152.5619194 -154.1202190 -1.5582996
-1.17 2.1849 157.2614877 -159.6476336 -2.3861459
-1.00 2.8853 161.6233698 -165.1725557 -3.5491859
-0.83 3.6160 165.5432292 -170.6931990 -5.1499699
-0.67 4.2660 168.9102335 -176.1509140 -7.2406805
-0.50 4.7542 171.6244936 -182.3134006 -10.6889070
-0.33 5.0670 173.6141870 -188.7681090 -15.1539221
-0.17 5.2348 174.8268567 -193.3715991 -18.5447424
0.00 5.2873 175.2413883 -194.9637469 -19.7223586
0.17 5.2349 174.8441490 -193.3880790 -18.5439300
0.33 5.0681 173.6487369 -188.8010215 -15.1522847
0.50 4.7573 171.6761183 -182.3628360 -10.6867176
0.67 4.2719 168.9784467 -176.2167471 -7.2383004
0.83 3.6250 165.6271205 -170.7755785 -5.1484580
1.00 2.8971 161.7215654 -165.2713231 -3.5497578
1.17 2.1986 157.3721979 -159.7629424 -2.3907445
1.33 1.6086 152.6830558 -154.2519355 -1.5688796
1.50 1.1505 147.7477953 -148.7429039 -0.9951086
1.67 0.8101 142.6320259 -143.2351621 -0.6031362
1.83 0.5630 137.3939581 -137.7237432 -0.3297851
2.00 0.3878 132.0655320 -132.2180192 -0.1524873
2.17 0.2665 126.6799930 -126.7051086 -0.0251156
2.33 0.1837 121.2505305 -121.2003799 0.0501506
2.50 0.1268 115.7945281 -115.6869619 0.1075662
2.67 0.0875 110.3177919 -110.1822785 0.1355134
2.83 0.0605 104.8275459 -104.6692308 0.1583152
3.00 0.0422 99.3289556 -99.1638154 0.1651402
3.17 0.0296 93.8216754 -93.6517867 0.1698887
3.33 0.0207 88.3130209 -88.1451417 0.1678792
3.50 0.0143 82.7970574 -82.6344669 0.1625904
3.67 0.0100 77.2836769 -77.1264274 0.1572496
3.83 0.0070 71.7635126 -71.6171098 0.1464028
4.00 0.0049 66.2476298 -66.1078220 0.1398078
4.17 0.0034 60.7258322 -60.5995904 0.1262417
4.33 0.0023 55.2081410 -55.0894228 0.1187182
4.50 0.0016 49.6863021 -49.5818453 0.1044568
4.67 0.0011 44.1669000 -44.0712572 0.0956428
4.83 0.0007 38.6459551 -38.5638808 0.0820743
5.00 0.0005 33.1248203 -33.0532863 0.0715340
5.17 0.0003 27.6051838 -27.5457614 0.0594224
5.33 0.0002 22.0824657 -22.0354230 0.0470427
5.50 0.0001 17.2537461 -17.1917570 0.0619891
5.67 0.0001 13.7988134 -13.6835509 0.1152625
5.83 0.0000 11.7295553 -11.5287421 0.2008132
6.00 0.0000 11.0326942 -10.7376964 0.2949979
-5.92 0.0000045 2.7568044 -2.1701092 0.5866952
-5.75 0.0000117 8.2704126 -7.6947683 0.5756443
-5.58 0.0000401 13.7840187 -13.2218239 0.5621948
-5.42 0.0000901 19.2976184 -18.7451021 0.5525162
-5.25 0.0001605 24.8112040 -24.2732290 0.5379749
-5.08 0.0002672 30.3247646 -29.7958273 0.5289372
-4.92 0.0004382 35.8382833 -35.3241640 0.5141193
-4.75 0.0006910 41.3517339 -40.8470341 0.5046998
-4.58 0.0010372 46.8650775 -46.3746241 0.4904534
-4.42 0.0015273 52.3782602 -51.8986690 0.4795913
-4.25 0.0022684 57.8912057 -57.4247389 0.4664668
-4.08 0.0033750 63.4037989 -62.9505413 0.4532576
-3.92 0.0049472 68.9158689 -68.4747501 0.4411189
-3.75 0.0071758 74.4271725 -74.0023771 0.4247954
-3.58 0.0104545 79.9373631 -79.5249469 0.4124161
-3.42 0.0153136 85.4459312 -85.0538923 0.3920389
-3.25 0.0223198 90.9521251 -90.5755881 0.3765370
-3.08 0.0322774 96.4548611 -96.1048694 0.3499917
-2.92 0.0467037 101.9525940 -101.6268308 0.3257632
-2.75 0.0680581 107.4430812 -107.1552171 0.2878641
-2.58 0.0995738 112.9230088 -112.6786889 0.2443199
-2.42 0.1455184 118.3874932 -118.2049934 0.1824998
-2.25 0.2125443 123.8294094 -123.7310351 0.0983743
-2.08 0.3111743 129.2383506 -129.2543800 -0.0160294
-1.92 0.4557097 134.5990175 -134.7836559 -0.1846385
-1.75 0.6629800 139.8890441 -140.3035957 -0.4145516
-1.58 0.9526643 145.0764152 -145.8363958 -0.7599807
-1.42 1.3486294 150.1164270 -151.3527280 -1.2363010
-1.25 1.8730487 154.9480977 -156.8897495 -1.9416517
-1.08 2.5250631 159.4910473 -162.4017937 -2.9107465
-0.92 3.2536490 163.6459989 -167.9504311 -4.3044322
-0.75 3.9574932 167.3026197 -173.3955013 -6.0928816
-0.58 4.5327133 170.3544112 -179.1053026 -8.7508914
-0.42 4.9310935 172.7138366 -185.6334363 -12.9195997
-0.25 5.1668442 174.3196269 -191.4129179 -17.0932910
-0.08 5.2744612 175.1351878 -194.5626722 -19.4274844
0.08 5.2744949 175.1437628 -194.5709061 -19.4271433
0.25 5.1673635 174.3453412 -191.4376196 -17.0922784
0.42 4.9330710 172.7565977 -185.6746058 -12.9180080
0.58 4.5371156 170.4139035 -179.1629398 -8.7490363
0.75 3.9648664 167.3781615 -173.4696064 -6.0914449
0.92 3.2639594 163.7364606 -168.0410039 -4.3045433
1.08 2.5377418 159.5948561 -162.5088343 -2.9139782
1.25 1.8871968 155.0633224 -157.0132579 -1.9499355
1.42 1.3632838 150.2409115 -151.4927042 -1.2517927
1.58 0.9669831 145.2079245 -145.9928398 -0.7849154
1.75 0.6763050 140.0253921 -140.4765074 -0.4511153
1.92 0.4675949 134.7381678 -134.9730355 -0.2348676
2.08 0.3214156 129.3784844 -129.4602273 -0.0817429
2.25 0.2211562 123.9689568 -123.9533502 0.0156066
2.42 0.1526415 118.5251326 -118.4437763 0.0813562
2.58 0.1053885 113.0576461 -112.9339396 0.1237064
2.75 0.0727544 107.5738228 -107.4269356 0.1468872
2.92 0.0504765 102.0787178 -101.9150171 0.1637007
3.08 0.0353057 96.5757865 -96.4095234 0.1662631
3.25 0.0247421 91.0673862 -90.8967099 0.1706763
3.42 0.0172307 85.5551555 -85.3914819 0.1636736
3.58 0.0119521 80.0402557 -79.8790043 0.1612514
3.75 0.0083361 74.5235030 -74.3729023 0.1506007
3.92 0.0058412 69.0054584 -68.8617430 0.1437154
4.08 0.0040573 63.4865097 -63.3540021 0.1325076
4.25 0.0027834 57.9669327 -57.8446675 0.1222653
4.42 0.0019146 52.4469240 -52.3350653 0.1118587
4.58 0.0013288 46.9266182 -46.8274882 0.0991300
4.75 0.0009085 41.4061067 -41.3163660 0.0897408
4.92 0.0005966 35.8854547 -35.8099637 0.0754910
5.08 0.0003807 30.3647099 -30.2980948 0.0666151
5.25 0.0002417 24.8439058 -24.7919643 0.0519416
5.42 0.0001469 19.3230642 -19.2803052 0.0427590
5.58 0.0000765 13.8021997 -13.7734947 0.0287050
5.75 0.0000309 8.2813232 -8.2629069 0.0184163
5.92 0.0000103 2.7604416 -2.7547156 0.0057259

407
PW/examples/ESM_example/reference/Al001_bc2_efield.out
View File

@ -1,17 +1,21 @@
Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:41
Program PWSCF v.6.5 starts on 19May2020 at 1:47:59
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 8 processor cores
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 2
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Waiting for input...
Reading input from standard input
@ -25,6 +29,8 @@
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Parallelization info
--------------------
@ -47,12 +53,14 @@
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
Effective Screening Medium Method
=================================
Boundary Conditions: Metal-Slab-Metal
field strength = 0.00 Ry/a.u.
total charge in unit cell = 0.0000
field strength = 0.0019 Ry/a.u.
grid points for fit at edges = 4
@ -71,8 +79,8 @@
PseudoPot. # 1 for Al read from file:
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
/Users/otani/Program/q-e/pseudo/Al.pbe-n-van.UPF
MD5 check sum: cbc97ad259b400557db688b98a6ada97
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
@ -84,7 +92,7 @@
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry found
8 Sym. Ops. (no inversion) found
@ -96,315 +104,230 @@
3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 18 Methfessel-Paxton smearing, width (Ry)= 0.0300
number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111
k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111
k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111
k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111
k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111
k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111
k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111
k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111
k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111
k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111
k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111
k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111
k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111
k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111
k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.4444444
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.4444444
k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2222222
k( 5) = ( 0.2500000 0.4166667 0.0000000), wk = 0.4444444
k( 6) = ( 0.4166667 0.4166667 0.0000000), wk = 0.2222222
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 8.92MB
Estimated max dynamical RAM per process > 9.36 MB
Estimated total allocated dynamical RAM > 35.66MB
Estimated total dynamical RAM > 37.46 MB
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative core charge= -0.000012
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000169
starting charge 11.99014, renormalised to 12.00000
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
Starting wfcs are 16 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
iteration # 1 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.6
ethr = 1.00E-02, avg # of iterations = 2.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.71E-04, avg # of iterations = 4.1
ethr = 3.62E-04, avg # of iterations = 4.2
negative rho (up, down): 9.429E-05 0.000E+00
negative rho (up, down): 9.285E-05 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -49.52107371 Ry
estimated scf accuracy < 0.07915361 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.60E-04, avg # of iterations = 1.0
negative rho (up, down): 8.307E-06 0.000E+00
total cpu time spent up to now is 0.8 secs
total energy = -49.51195155 Ry
estimated scf accuracy < 0.02685321 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.24E-04, avg # of iterations = 1.5
negative rho (up, down): 7.825E-07 0.000E+00
total cpu time spent up to now is 0.9 secs
total energy = -49.51562159 Ry
estimated scf accuracy < 0.00075706 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.31E-06, avg # of iterations = 6.0
negative rho (up, down): 3.943E-08 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -49.51676165 Ry
estimated scf accuracy < 0.00023088 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.92E-06, avg # of iterations = 3.3
total cpu time spent up to now is 1.3 secs
total energy = -49.51674602 Ry
estimated scf accuracy < 0.00027964 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.92E-06, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -49.51680775 Ry
estimated scf accuracy < 0.00004046 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.37E-07, avg # of iterations = 1.8
total cpu time spent up to now is 1.7 secs
total energy = -49.51680882 Ry
estimated scf accuracy < 0.00000923 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.69E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -49.51680904 Ry
estimated scf accuracy < 0.00000199 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.66E-08, avg # of iterations = 3.3
total cpu time spent up to now is 2.0 secs
total energy = -49.52106808 Ry
Harris-Foulkes estimate = -49.54063901 Ry
estimated scf accuracy < 0.07888038 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.57E-04, avg # of iterations = 1.0
negative rho (up, down): 9.046E-06 0.000E+00
total cpu time spent up to now is 2.5 secs
total energy = -49.51188975 Ry
Harris-Foulkes estimate = -49.52319246 Ry
estimated scf accuracy < 0.02688910 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.24E-04, avg # of iterations = 1.6
negative rho (up, down): 9.569E-07 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -49.51558994 Ry
Harris-Foulkes estimate = -49.51583448 Ry
estimated scf accuracy < 0.00076421 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.37E-06, avg # of iterations = 6.1
negative rho (up, down): 3.740E-08 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -49.51671557 Ry
Harris-Foulkes estimate = -49.51680677 Ry
estimated scf accuracy < 0.00019933 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.66E-06, avg # of iterations = 3.6
total cpu time spent up to now is 5.0 secs
total energy = -49.51670888 Ry
Harris-Foulkes estimate = -49.51682244 Ry
estimated scf accuracy < 0.00020739 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.66E-06, avg # of iterations = 1.9
total cpu time spent up to now is 5.6 secs
total energy = -49.51675529 Ry
Harris-Foulkes estimate = -49.51676592 Ry
estimated scf accuracy < 0.00003122 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.60E-07, avg # of iterations = 2.0
total cpu time spent up to now is 6.2 secs
total energy = -49.51675564 Ry
Harris-Foulkes estimate = -49.51676037 Ry
estimated scf accuracy < 0.00001037 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.64E-08, avg # of iterations = 1.6
total cpu time spent up to now is 6.7 secs
total energy = -49.51675616 Ry
Harris-Foulkes estimate = -49.51675678 Ry
estimated scf accuracy < 0.00000127 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.06E-08, avg # of iterations = 3.6
total cpu time spent up to now is 7.4 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.0540 -7.4785 -7.4785 -5.7700 -5.7700 -5.0149 -3.9927 -3.1197
-1.8266 -1.7794
-11.0539 -7.4784 -7.4784 -5.7698 -5.7698 -5.0147 -3.9926 -3.1196
-1.8263 -1.7792
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.8058 -8.6111 -7.2343 -5.5422 -5.0917 -4.7773 -4.1985 -3.6383
-2.7098 -1.5485
-10.8057 -8.6109 -7.2342 -5.5421 -5.0915 -4.7771 -4.1983 -3.6382
-2.7095 -1.5483
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.3116 -9.5762 -6.7486 -6.0289 -5.0908 -4.4348 -4.3048 -3.6058
-2.3636 -1.0902
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.3116 -9.5762 -6.7486 -6.0289 -5.0908 -4.4348 -4.3048 -3.6058
-2.3636 -1.0902
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-10.8058 -8.6111 -7.2343 -5.5422 -5.0917 -4.7773 -4.1985 -3.6383
-2.7098 -1.5485
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.0540 -7.4785 -7.4785 -5.7700 -5.7700 -5.0149 -3.9927 -3.1197
-1.8265 -1.7794
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.8058 -8.6111 -7.2343 -5.5422 -5.0917 -4.7773 -4.1985 -3.6383
-2.7098 -1.5485
-10.3115 -9.5760 -6.7485 -6.0288 -5.0906 -4.4347 -4.3045 -3.6056
-2.3634 -1.0900
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.5581 -8.3667 -8.3667 -6.2121 -4.5399 -3.9765 -3.9764 -2.6630
-2.4758 -2.4758
-10.5579 -8.3666 -8.3666 -6.2120 -4.5397 -3.9763 -3.9763 -2.6629
-2.4756 -2.4756
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.0645 -9.3302 -7.8803 -7.1582 -4.0681 -3.5464 -3.3702 -2.9638
-2.1640 -2.0100
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.0645 -9.3302 -7.8803 -7.1582 -4.0681 -3.5464 -3.3702 -2.9638
-2.1639 -2.0100
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.5581 -8.3667 -8.3667 -6.2121 -4.5399 -3.9764 -3.9764 -2.6630
-2.4758 -2.4758
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-10.8058 -8.6111 -7.2343 -5.5422 -5.0917 -4.7773 -4.1985 -3.6383
-2.7098 -1.5485
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.3116 -9.5762 -6.7486 -6.0289 -5.0908 -4.4348 -4.3048 -3.6058
-2.3636 -1.0902
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.0645 -9.3302 -7.8803 -7.1582 -4.0681 -3.5464 -3.3702 -2.9638
-2.1639 -2.0100
-10.0643 -9.3300 -7.8802 -7.1580 -4.0679 -3.5462 -3.3700 -2.9637
-2.1638 -2.0098
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.5724 -8.8407 -8.8407 -8.1127 -3.5971 -2.9011 -2.9011 -2.2076
-1.8159 -1.7518
-9.5723 -8.8405 -8.8405 -8.1125 -3.5969 -2.9009 -2.9009 -2.2072
-1.8158 -1.7516
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
the Fermi energy is -3.9532 ev
-9.5724 -8.8407 -8.8407 -8.1127 -3.5971 -2.9011 -2.9011 -2.2073
-1.8159 -1.7518
! total energy = -49.51680960 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = -0.00022523 Ry
internal energy E=F+TS = -49.51658437 Ry
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.0645 -9.3302 -7.8803 -7.1582 -4.0681 -3.5464 -3.3702 -2.9638
-2.1640 -2.0100
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.3116 -9.5762 -6.7486 -6.0289 -5.0908 -4.4348 -4.3048 -3.6058
-2.3636 -1.0902
the Fermi energy is -3.9534 ev
! total energy = -49.51675650 Ry
Harris-Foulkes estimate = -49.51675654 Ry
estimated scf accuracy < 0.00000008 Ry
The total energy is the sum of the following terms:
one-electron contribution = -144.73196842 Ry
hartree contribution = 73.05552575 Ry
xc contribution = -39.22058213 Ry
ewald contribution = 61.38049343 Ry
smearing contrib. (-TS) = -0.00022512 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -144.73191980 Ry
hartree contribution = 73.05547590 Ry
xc contribution = -39.22063416 Ry
ewald contribution = 61.38049370 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000001 -0.00000103 0.00001175
atom 2 type 1 force = -0.00000033 0.00000031 0.00001255
atom 3 type 1 force = 0.00000013 0.00000078 0.00001163
atom 4 type 1 force = 0.00000020 -0.00000006 0.00001124
atom 1 type 1 force = 0.00000000 0.00000000 0.00000567
atom 2 type 1 force = 0.00000000 0.00000000 0.00000414
atom 3 type 1 force = 0.00000000 0.00000000 0.00000414
atom 4 type 1 force = 0.00000000 0.00000000 0.00000655
Total force = 0.000024 Total SCF correction = 0.000030
Total force = 0.000010 Total SCF correction = 0.000059
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_bc2_efield.save
Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_efield.save/
init_run : 0.41s CPU 0.46s WALL ( 1 calls)
electrons : 5.88s CPU 6.90s WALL ( 1 calls)
forces : 0.16s CPU 0.25s WALL ( 1 calls)
init_run : 0.21s CPU 0.22s WALL ( 1 calls)
electrons : 1.61s CPU 1.68s WALL ( 1 calls)
forces : 0.08s CPU 0.09s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.28s CPU 0.31s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 4.91s CPU 5.63s WALL ( 10 calls)
sum_band : 0.76s CPU 0.99s WALL ( 10 calls)
v_of_rho : 0.15s CPU 0.21s WALL ( 10 calls)
newd : 0.04s CPU 0.04s WALL ( 10 calls)
c_bands : 1.19s CPU 1.22s WALL ( 10 calls)
sum_band : 0.26s CPU 0.27s WALL ( 10 calls)
v_of_rho : 0.12s CPU 0.13s WALL ( 10 calls)
newd : 0.03s CPU 0.04s WALL ( 10 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.12s WALL ( 396 calls)
cegterg : 4.80s CPU 5.50s WALL ( 180 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 180 calls)
addusdens : 0.04s CPU 0.05s WALL ( 10 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 132 calls)
cegterg : 1.16s CPU 1.19s WALL ( 60 calls)
Called by *egterg:
h_psi : 3.93s CPU 4.81s WALL ( 703 calls)
s_psi : 0.13s CPU 0.07s WALL ( 703 calls)
g_psi : 0.02s CPU 0.03s WALL ( 505 calls)
cdiaghg : 0.15s CPU 0.16s WALL ( 667 calls)
cdiaghg : 0.04s CPU 0.04s WALL ( 220 calls)
h_psi : 1.05s CPU 1.08s WALL ( 232 calls)
s_psi : 0.02s CPU 0.02s WALL ( 232 calls)
g_psi : 0.01s CPU 0.01s WALL ( 166 calls)
Called by h_psi:
h_psi:pot : 3.90s CPU 4.77s WALL ( 703 calls)
h_psi:calbec : 0.14s CPU 0.15s WALL ( 703 calls)
vloc_psi : 3.63s CPU 4.53s WALL ( 703 calls)
add_vuspsi : 0.13s CPU 0.10s WALL ( 703 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 232 calls)
vloc_psi : 1.01s CPU 1.03s WALL ( 232 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 232 calls)
General routines
calbec : 0.22s CPU 0.22s WALL ( 955 calls)
fft : 0.09s CPU 0.10s WALL ( 145 calls)
fftw : 3.86s CPU 4.77s WALL ( 12522 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
calbec : 0.03s CPU 0.03s WALL ( 316 calls)
fft : 0.07s CPU 0.07s WALL ( 122 calls)
ffts : 0.00s CPU 0.00s WALL ( 10 calls)
fftw : 1.09s CPU 1.11s WALL ( 4164 calls)
Parallel routines
fft_scatter : 1.32s CPU 1.37s WALL ( 12667 calls)
fft_scatt_xy : 0.11s CPU 0.12s WALL ( 4296 calls)
fft_scatt_yz : 0.31s CPU 0.32s WALL ( 4296 calls)
PWSCF : 6.49s CPU 7.67s WALL
PWSCF : 2.02s CPU 2.11s WALL
This run was terminated on: 23: 6:49 21Aug2017
This run was terminated on: 1:48: 1 19May2020
=------------------------------------------------------------------------------=
JOB DONE.

473
PW/examples/ESM_example/reference/Al001_bc2_efield.xml Normal file
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME=" 1:48: 1">This run was terminated on: 1:48: 1 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001_bc2_efield</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>true</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="1">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="4" alat="1.082227268674e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.500000000000e-2">mp</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.079261520000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>false</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc2</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>1.921485112560060e-3</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>0.000000000000000e0</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>9</n_scf_steps>
<scf_error>3.315955094497722e-8</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="4" alat="1.082227268674e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>8</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 4.772417716339431e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
<etot>-2.475840480173748e1</etot>
<eband>-3.123787407161370e0</eband>
<ehart>3.652773794870857e1</ehart>
<vtxc>-3.814397545388227e0</vtxc>
<etxc>-1.961031708188953e1</etxc>
<ewald>3.069024684999428e1</ewald>
<demet>-1.126165145455742e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>10</nbnd>
<nelec>1.200000000000000e1</nelec>
<num_of_atomic_wfc>16</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.452769532837098e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>6</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.500000000000e-2">mp</smearing>
<ks_energies>
<k_point weight="2.222222222222e-1">8.333333333333332e-2 8.333333333333332e-2 0.000000000000000e0</k_point>
<npw>3999</npw>
<eigenvalues size="10">
-4.062216974730397e-1 -2.748251119232509e-1 -2.748243276188740e-1 -2.120373419902909e-1 -2.120371021444532e-1
-1.842872709487676e-1 -1.467235274716312e-1 -1.146421288617634e-1 -6.711636481406556e-2 -6.538335955813224e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000002979030e0 1.000000002979442e0
1.000729852446000e0 5.811941624582749e-1 -6.956114881377013e-3 -2.288532543651267e-12 -6.935392578038733e-13
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">8.333333333333332e-2 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4011</npw>
<eigenvalues size="10">
-3.971022331916878e-1 -3.164458463768519e-1 -2.658512421621619e-1 -2.036679396250332e-1 -1.871109361099258e-1
-1.755536396465179e-1 -1.542856961388829e-1 -1.337008852032898e-1 -9.957407701355134e-2 -5.689809094612404e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000269713049e0 1.000289437137176e0
1.007528594036866e0 9.202759331868917e-1 1.754057114320526e-2 -7.169588171882762e-5 -1.354262853093460e-15
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">8.333333333333332e-2 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4016</npw>
<eigenvalues size="10">
-3.789394290214859e-1 -3.519123875514572e-1 -2.480026708733388e-1 -2.215528146729088e-1 -1.870771902692058e-1
-1.629713146316640e-1 -1.581888358738052e-1 -1.325040314517046e-1 -8.685194565416623e-2 -4.005610503025883e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000008128e0 1.000292791984397e0
1.035124429927945e0 1.004006960614501e0 -2.080844095196141e-3 -2.651657700170525e-7 -8.270558889435275e-22
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="2.222222222222e-1">2.500000000000000e-1 2.500000000000000e-1 0.000000000000000e0</k_point>
<npw>4007</npw>
<eigenvalues size="10">
-3.879973586036130e-1 -3.074661582540773e-1 -3.074655376467042e-1 -2.282858288343124e-1 -1.668293240335505e-1
-1.461268877241281e-1 -1.461264676166288e-1 -9.786050046190034e-2 -9.097596201621185e-2 -9.097527423262958e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000076e0 1.030351588704439e0
5.478669994744047e-1 5.478434239300253e-1 -3.688538076563868e-5 -1.925293293333416e-6 -1.924682373912328e-6
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">2.500000000000000e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="10">
-3.698576232312651e-1 -3.428718249231000e-1 -2.895909621475628e-1 -2.630526261255592e-1 -1.494919536323730e-1
-1.303221779341323e-1 -1.238435671199090e-1 -1.089134835822553e-1 -7.951855074511474e-2 -7.385874508942186e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 7.277117931973441e-1
-2.481154931580867e-2 -3.066923940034798e-2 -1.613592701888245e-3 -5.285995837644684e-9 -1.835881989538407e-10
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="2.222222222222e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="10">
-3.517757887626173e-1 -3.248835334318583e-1 -3.248829492347100e-1 -2.981294590629984e-1 -1.321838773076671e-1
-1.066069033668173e-1 -1.066058896474716e-1 -8.111449926659681e-2 -6.672913802728713e-2 -6.437172022209071e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -6.413629247595489e-3
-8.114864458534088e-4 -8.112315845862399e-4 -1.292808184723982e-8 -1.756844714588358e-12 -3.411385725645739e-13
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 4" order="F">
0.000000000000000e0 0.000000000000000e0 2.836664920734191e-6
0.000000000000000e0 0.000000000000000e0 2.070518250660084e-6
0.000000000000000e0 0.000000000000000e0 2.070518250660085e-6
0.000000000000000e0 0.000000000000000e0 3.274923920083375e-6
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>2.017073000000000e0</cpu>
<wall>2.098443031311035e0</wall>
</total>
<partial label="electrons" calls="1">
<cpu>1.613496000000000e0</cpu>
<wall>1.679103136062622e0</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME=" 1:48: 1"></closed>
</qes:espresso>

144
PW/examples/ESM_example/reference/Al001_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 0.0000106 397.2415608 -397.2403268 0.0012341
-5.67 0.0000350 397.2415585 -397.2428745 -0.0013160
-5.50 0.0000838 397.2415506 -397.2407815 0.0007691
-5.33 0.0001539 397.2415295 -397.2422368 -0.0007074
-5.17 0.0002525 397.2414845 -397.2415483 -0.0000639
-5.00 0.0004065 397.2414000 -397.2413831 0.0000170
-4.83 0.0006425 397.2412523 -397.2423854 -0.0011332
-4.67 0.0009716 397.2410048 -397.2405855 0.0004194
-4.50 0.0014202 397.2406070 -397.2430316 -0.0024246
-4.33 0.0020741 397.2399890 -397.2401023 -0.0001133
-4.17 0.0030568 397.2390488 -397.2432636 -0.0042147
-4.00 0.0044730 397.2376347 -397.2401089 -0.0024743
-3.83 0.0064516 397.2355280 -397.2429699 -0.0074419
-3.67 0.0092874 397.2324217 -397.2406455 -0.0082239
-3.50 0.0134686 397.2278748 -397.2421873 -0.0143124
-3.33 0.0195463 397.2212397 -397.2415996 -0.0203599
-3.17 0.0281579 397.2115769 -397.2410964 -0.0295195
-3.00 0.0404180 397.1975527 -397.2427299 -0.0451772
-2.83 0.0583408 397.1772624 -397.2399795 -0.0627171
-2.67 0.0848093 397.1479223 -397.2437254 -0.0958031
-2.50 0.1234754 397.1054297 -397.2391512 -0.1337216
-2.33 0.1795748 397.0437931 -397.2442829 -0.2004898
-2.17 0.2615704 396.9543075 -397.2388819 -0.2845743
-2.00 0.3819745 396.8242460 -397.2441799 -0.4199339
-1.83 0.5563915 396.6349556 -397.2393385 -0.6043829
-1.67 0.8027564 396.3594780 -397.2433209 -0.8838428
-1.50 1.1427504 395.9597797 -397.2405830 -1.2808032
-1.33 1.6009311 395.3834326 -397.2418471 -1.8584145
-1.17 2.1914655 394.5600171 -397.2429164 -2.6828993
-1.00 2.8910108 393.3993130 -397.2428253 -3.8435123
-0.83 3.6204466 391.7951360 -397.2379502 -5.4428142
-0.67 4.2691461 389.6371533 -397.1698033 -7.5326500
-0.50 4.7562285 386.8270083 -397.8075738 -10.9805655
-0.33 5.0682704 383.2902043 -398.7357279 -15.4455236
-0.17 5.2357608 378.9784958 -397.8150306 -18.8365348
0.00 5.2882667 373.8658259 -393.8802999 -20.0144740
0.17 5.2357650 367.9440222 -386.7805392 -18.8365170
0.33 5.0682786 361.2212565 -376.6667452 -15.4454887
0.50 4.7562403 353.7235851 -364.7040997 -10.9805147
0.67 4.2691602 345.4992528 -353.0318379 -7.5325851
0.83 3.6204611 336.6227561 -342.0654934 -5.4427373
1.00 2.8910244 327.1924514 -331.0358772 -3.8434257
1.17 2.1914770 317.3186719 -320.0014769 -2.6828050
1.33 1.6009402 307.1076019 -308.9659163 -1.8583143
1.50 1.1427571 296.6494623 -297.9301608 -1.2806985
1.67 0.8027610 286.0146727 -286.8984073 -0.8837346
1.83 0.5563948 275.2556617 -275.8599336 -0.6042718
2.00 0.3819768 264.4104630 -264.8302836 -0.4198206
2.17 0.2615721 253.5060352 -253.7904943 -0.2844591
2.33 0.1795761 242.5610311 -242.7614040 -0.2003729
2.50 0.1234764 231.5881778 -231.7217809 -0.1336031
2.67 0.0848102 220.5961804 -220.6918637 -0.0956833
2.83 0.0583416 209.5910304 -209.6536265 -0.0625962
3.00 0.0404188 198.5768304 -198.6218855 -0.0450552
3.17 0.0281587 187.5563641 -187.5857606 -0.0293965
3.33 0.0195471 176.5315364 -176.5517725 -0.0202361
3.50 0.0134693 165.5036810 -165.5178688 -0.0141878
3.67 0.0092880 154.4737370 -154.4818357 -0.0080987
3.83 0.0064522 143.4423525 -143.4496687 -0.0073163
4.00 0.0044735 132.4099683 -132.4123164 -0.0023482
4.17 0.0030572 121.3768914 -121.3809797 -0.0040883
4.33 0.0020745 110.3433405 -110.3433271 0.0000134
4.50 0.0014205 99.3094674 -99.3117651 -0.0022977
4.67 0.0009719 88.2753740 -88.2748275 0.0005465
4.83 0.0006428 77.2411302 -77.2421362 -0.0010060
5.00 0.0004067 66.2067867 -66.2066424 0.0001443
5.17 0.0002526 55.1723799 -55.1723163 0.0000635
5.33 0.0001540 44.1379336 -44.1385135 -0.0005799
5.50 0.0000839 33.1034633 -33.1025668 0.0008966
5.67 0.0000350 22.0689800 -22.0701685 -0.0011885
5.83 0.0000106 11.0344909 -11.0331294 0.0013615
6.00 0.0000048 -0.0000000 -0.0014223 -0.0014223
-5.92 0.0000062 397.2421182 -397.2419348 0.0001834
-5.75 0.0000199 397.2421171 -397.2411138 0.0010034
-5.58 0.0000567 397.2421127 -397.2426893 -0.0005766
-5.42 0.0001166 397.2420992 -397.2404874 0.0016118
-5.25 0.0001987 397.2420676 -397.2431343 -0.0010667
-5.08 0.0003212 397.2420051 -397.2402525 0.0017526
-4.92 0.0005143 397.2418924 -397.2431091 -0.0012168
-4.75 0.0007965 397.2416997 -397.2404991 0.0012006
-4.58 0.0011799 397.2413837 -397.2426090 -0.0012253
-4.42 0.0017180 397.2408850 -397.2411738 -0.0002889
-4.25 0.0025233 397.2401195 -397.2417637 -0.0016442
-4.08 0.0037143 397.2389624 -397.2420860 -0.0031236
-3.92 0.0053934 397.2372298 -397.2408147 -0.0035849
-3.75 0.0077566 397.2346621 -397.2429617 -0.0082995
-3.58 0.0112060 397.2308919 -397.2400514 -0.0091595
-3.42 0.0162772 397.2253835 -397.2435167 -0.0181332
-3.25 0.0235386 397.2173527 -397.2397324 -0.0223797
-3.08 0.0338015 397.2056766 -397.2435336 -0.0378571
-2.92 0.0486019 397.1887629 -397.2400150 -0.0512521
-2.75 0.0704196 397.1643114 -397.2429212 -0.0786098
-2.58 0.1024955 397.1289372 -397.2409129 -0.1119758
-2.42 0.1490945 397.0776708 -397.2417374 -0.1640665
-2.25 0.2168646 397.0032870 -397.2422989 -0.2390119
-2.08 0.3163113 396.8952651 -397.2401638 -0.3448986
-1.92 0.4616770 396.7381814 -397.2439596 -0.5057782
-1.75 0.6696866 396.5095441 -397.2384193 -0.7288752
-1.58 0.9599018 396.1772260 -397.2457394 -1.0685133
-1.42 1.3560836 395.6964436 -397.2365914 -1.5401479
-1.25 1.8803058 395.0061829 -397.2481329 -2.2419499
-1.08 2.5316270 394.0260952 -397.2346970 -3.2086018
-0.92 3.2590237 392.6570102 -397.2578543 -4.6008442
-0.75 3.9613235 390.7887752 -397.1774445 -6.3886693
-0.58 4.5349154 388.3151249 -397.3617657 -9.0466408
-0.42 4.9319071 385.1487680 -398.3644193 -13.2156513
-0.25 5.1667668 381.2286448 -398.6184209 -17.3897760
-0.08 5.2740402 376.5182969 -396.2426950 -19.7243981
0.08 5.2740314 371.0010236 -390.7254489 -19.7244252
0.25 5.1667414 364.6768263 -382.0666823 -17.3898560
0.42 4.9318687 357.5624081 -370.7781884 -13.2157803
0.58 4.5348702 349.6942294 -358.7410424 -9.0468130
0.75 3.9612785 341.1333510 -347.5222288 -6.3888779
0.92 3.2589850 331.9670641 -336.5681463 -4.6010822
1.08 2.5315973 322.3016331 -325.5104966 -3.2088636
1.25 1.8802845 312.2472093 -314.4894401 -2.2422308
1.42 1.3560686 301.9029618 -303.4434063 -1.5404445
1.58 0.9598904 291.3492384 -292.4180619 -1.0688234
1.75 0.6696771 280.6470524 -281.3762494 -0.7291970
1.92 0.4616683 269.8411871 -270.3472974 -0.5061102
2.08 0.3163034 258.9637696 -259.3090091 -0.3452395
2.25 0.2168577 248.0372914 -248.2766519 -0.2393605
2.42 0.1490887 237.0771763 -237.2415980 -0.1644218
2.58 0.1024908 226.0939445 -226.2062812 -0.1123367
2.75 0.0704156 215.0948213 -215.1737971 -0.0789758
2.92 0.0485984 204.0847760 -204.1363985 -0.0516225
3.08 0.0337983 193.0671935 -193.1054248 -0.0382313
3.25 0.0235356 182.0443739 -182.0671312 -0.0227574
3.42 0.0162745 171.0179094 -171.0364231 -0.0185137
3.58 0.0112035 159.9889229 -159.9984654 -0.0095426
3.75 0.0077544 148.9581987 -148.9668834 -0.0086847
3.92 0.0053914 137.9262723 -137.9302440 -0.0039717
4.08 0.0037126 126.8935110 -126.8970230 -0.0035120
4.25 0.0025218 115.8601746 -115.8622083 -0.0020337
4.42 0.0017167 104.8264467 -104.8271260 -0.0006793
4.58 0.0011788 93.7924523 -93.7940689 -0.0016165
4.75 0.0007956 82.7582754 -82.7574666 0.0008088
4.92 0.0005135 71.7239752 -71.7255842 -0.0016090
5.08 0.0003206 60.6895952 -60.6882352 0.0013600
5.25 0.0001982 49.6551652 -49.6566246 -0.0014594
5.42 0.0001162 38.6207043 -38.6194854 0.0012188
5.58 0.0000564 27.5862253 -27.5871949 -0.0009696
5.75 0.0000198 16.5517374 -16.5511270 0.0006103
5.92 0.0000061 5.5172461 -5.5174557 -0.0002096

324
PW/examples/ESM_example/reference/Al001_bc3.out
View File

@ -1,17 +1,21 @@
Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:49
Program PWSCF v.6.5 starts on 19May2020 at 1:48:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 8 processor cores
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 2
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
Waiting for input...
Reading input from standard input
@ -25,6 +29,8 @@
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Parallelization info
--------------------
@ -47,11 +53,13 @@
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
Effective Screening Medium Method
=================================
Boundary Conditions: Vacuum-Slab-Metal
total charge in unit cell = 0.0000
grid points for fit at edges = 4
@ -70,8 +78,8 @@
PseudoPot. # 1 for Al read from file:
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
/Users/otani/Program/q-e/pseudo/Al.pbe-n-van.UPF
MD5 check sum: cbc97ad259b400557db688b98a6ada97
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
@ -83,7 +91,7 @@
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry found
8 Sym. Ops. (no inversion) found
@ -95,293 +103,217 @@
3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 18 Methfessel-Paxton smearing, width (Ry)= 0.0300
number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111
k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111
k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111
k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111
k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111
k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111
k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111
k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111
k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111
k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111
k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111
k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111
k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111
k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111
k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.4444444
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.4444444
k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2222222
k( 5) = ( 0.2500000 0.4166667 0.0000000), wk = 0.4444444
k( 6) = ( 0.4166667 0.4166667 0.0000000), wk = 0.2222222
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 8.92MB
Estimated max dynamical RAM per process > 9.36 MB
Estimated total allocated dynamical RAM > 35.66MB
Estimated total dynamical RAM > 37.46 MB
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative core charge= -0.000012
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000169
starting charge 11.99014, renormalised to 12.00000
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
Starting wfcs are 16 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
iteration # 1 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.9
ethr = 1.00E-02, avg # of iterations = 2.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 8.2
ethr = 1.98E-04, avg # of iterations = 8.0
negative rho (up, down): 9.386E-05 0.000E+00
negative rho (up, down): 9.255E-05 0.000E+00
total cpu time spent up to now is 2.6 secs
total cpu time spent up to now is 0.8 secs
total energy = -49.52188732 Ry
Harris-Foulkes estimate = -49.53876762 Ry
estimated scf accuracy < 0.06976860 Ry
total energy = -49.52186944 Ry
estimated scf accuracy < 0.07002713 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
iteration # 2 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.81E-04, avg # of iterations = 1.0
ethr = 5.84E-04, avg # of iterations = 1.0
negative rho (up, down): 3.001E-06 0.000E+00
negative rho (up, down): 2.563E-06 0.000E+00
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 0.9 secs
total energy = -49.51177719 Ry
Harris-Foulkes estimate = -49.52342336 Ry
estimated scf accuracy < 0.02663719 Ry
total energy = -49.51172855 Ry
estimated scf accuracy < 0.02665603 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
iteration # 3 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 1.0
negative rho (up, down): 2.024E-08 0.000E+00
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 3.6 secs
total energy = -49.51477528 Ry
estimated scf accuracy < 0.00051642 Ry
total energy = -49.51482345 Ry
Harris-Foulkes estimate = -49.51499369 Ry
estimated scf accuracy < 0.00050930 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
iteration # 4 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.24E-06, avg # of iterations = 13.3
ethr = 4.30E-06, avg # of iterations = 12.5
total cpu time spent up to now is 5.4 secs
total cpu time spent up to now is 1.4 secs
total energy = -49.51663021 Ry
Harris-Foulkes estimate = -49.51666358 Ry
estimated scf accuracy < 0.00011418 Ry
total energy = -49.51661156 Ry
estimated scf accuracy < 0.00011958 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
iteration # 5 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.51E-07, avg # of iterations = 6.4
ethr = 9.97E-07, avg # of iterations = 6.0
total cpu time spent up to now is 6.4 secs
total cpu time spent up to now is 1.5 secs
total energy = -49.51662162 Ry
Harris-Foulkes estimate = -49.51673099 Ry
estimated scf accuracy < 0.00018936 Ry
total energy = -49.51661324 Ry
estimated scf accuracy < 0.00019193 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
iteration # 6 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.51E-07, avg # of iterations = 3.6
ethr = 9.97E-07, avg # of iterations = 3.7
total cpu time spent up to now is 7.2 secs
total cpu time spent up to now is 1.7 secs
total energy = -49.51663875 Ry
Harris-Foulkes estimate = -49.51672804 Ry
estimated scf accuracy < 0.00017723 Ry
total energy = -49.51665302 Ry
estimated scf accuracy < 0.00019459 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
iteration # 7 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.51E-07, avg # of iterations = 1.0
ethr = 9.97E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.8 secs
total cpu time spent up to now is 1.8 secs
total energy = -49.51666990 Ry
estimated scf accuracy < 0.00000312 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.60E-08, avg # of iterations = 7.2
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3527 -7.7771 -7.7771 -6.0688 -6.0688 -5.3121 -4.2914 -3.4185
-2.1245 -2.0766
-11.3494 -7.7740 -7.7739 -6.0654 -6.0653 -5.3103 -4.2882 -3.4150
-2.1220 -2.0749
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1046 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
-11.1013 -8.9065 -7.5298 -5.8376 -5.3872 -5.0727 -4.4939 -3.9337
-3.0047 -1.8440
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7336 -4.6019 -3.9029
-2.6623 -1.3875
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7337 -4.6019 -3.9029
-2.6623 -1.3875
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1045 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3527 -7.7771 -7.7771 -6.0688 -6.0688 -5.3121 -4.2914 -3.4185
-2.1246 -2.0766
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1046 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
-10.6070 -9.8716 -7.0441 -6.3244 -5.3862 -4.7302 -4.6001 -3.9012
-2.6590 -1.3858
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8568 -8.6654 -8.6654 -6.5108 -4.8370 -4.2753 -4.2752 -2.9617
-2.7727 -2.7726
-10.8535 -8.6622 -8.6621 -6.5076 -4.8353 -4.2719 -4.2718 -2.9583
-2.7708 -2.7707
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8449 -3.6672 -3.2623
-2.4628 -2.3069
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8448 -3.6672 -3.2626
-2.4627 -2.3067
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8568 -8.6654 -8.6654 -6.5108 -4.8370 -4.2752 -4.2752 -2.9617
-2.7725 -2.7724
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1046 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7336 -4.6019 -3.9029
-2.6623 -1.3875
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8448 -3.6672 -3.2623
-2.4624 -2.3069
-10.3599 -9.6256 -8.1758 -7.4536 -4.3635 -3.8418 -3.6655 -3.2590
-2.4591 -2.3052
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8711 -9.1394 -9.1394 -8.4114 -3.8942 -3.1982 -3.1982 -2.5046
-2.1147 -2.0504
-9.8679 -9.1361 -9.1361 -8.4081 -3.8925 -3.1964 -3.1964 -2.5027
-2.1113 -2.0470
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
the Fermi energy is -4.2488 ev
-9.8711 -9.1394 -9.1394 -8.4114 -3.8942 -3.1982 -3.1982 -2.5042
-2.1147 -2.0499
! total energy = -49.51668443 Ry
estimated scf accuracy < 0.00000029 Ry
smearing contrib. (-TS) = -0.00022507 Ry
internal energy E=F+TS = -49.51645936 Ry
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -320.17330691 Ry
hartree contribution = 160.64532293 Ry
xc contribution = -39.22059170 Ry
ewald contribution = 149.23211632 Ry
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8449 -3.6672 -3.2626
-2.4627 -2.3068
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7336 -4.6019 -3.9029
-2.6623 -1.3875
the Fermi energy is -4.2515 ev
! total energy = -49.51665947 Ry
Harris-Foulkes estimate = -49.51665955 Ry
estimated scf accuracy < 0.00000071 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.16789804 Ry
hartree contribution = 160.63877064 Ry
xc contribution = -39.21942140 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00022634 Ry
convergence has been achieved in 7 iterations
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000048 -0.00000481 0.00001405
atom 2 type 1 force = -0.00000103 0.00000067 0.00000854
atom 3 type 1 force = -0.00000394 0.00000747 0.00001310
atom 4 type 1 force = 0.00000545 -0.00000334 0.00001538
atom 1 type 1 force = 0.00000000 0.00000000 -0.00000068
atom 2 type 1 force = 0.00000000 0.00000000 0.00000041
atom 3 type 1 force = 0.00000000 0.00000000 0.00000041
atom 4 type 1 force = 0.00000000 0.00000000 0.00000267
Total force = 0.000029 Total SCF correction = 0.000014
Total force = 0.000003 Total SCF correction = 0.000029
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_bc3.save
Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3.save/
init_run : 0.42s CPU 0.52s WALL ( 1 calls)
electrons : 6.36s CPU 7.31s WALL ( 1 calls)
forces : 0.15s CPU 0.25s WALL ( 1 calls)
init_run : 0.17s CPU 0.18s WALL ( 1 calls)
electrons : 1.69s CPU 1.75s WALL ( 1 calls)
forces : 0.06s CPU 0.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.30s CPU 0.35s WALL ( 1 calls)
potinit : 0.04s CPU 0.06s WALL ( 1 calls)
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 5.55s CPU 6.27s WALL ( 8 calls)
sum_band : 0.64s CPU 0.80s WALL ( 8 calls)
v_of_rho : 0.12s CPU 0.18s WALL ( 8 calls)
newd : 0.04s CPU 0.05s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
c_bands : 1.35s CPU 1.38s WALL ( 9 calls)
sum_band : 0.21s CPU 0.22s WALL ( 9 calls)
v_of_rho : 0.09s CPU 0.10s WALL ( 9 calls)
newd : 0.03s CPU 0.03s WALL ( 9 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.10s WALL ( 324 calls)
cegterg : 5.47s CPU 6.16s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 144 calls)
addusdens : 0.04s CPU 0.04s WALL ( 8 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 120 calls)
cegterg : 1.33s CPU 1.36s WALL ( 54 calls)
Called by *egterg:
h_psi : 4.31s CPU 5.26s WALL ( 835 calls)
s_psi : 0.14s CPU 0.08s WALL ( 835 calls)
g_psi : 0.03s CPU 0.03s WALL ( 673 calls)
cdiaghg : 0.22s CPU 0.23s WALL ( 799 calls)
cdiaghg : 0.06s CPU 0.06s WALL ( 306 calls)
h_psi : 1.15s CPU 1.18s WALL ( 318 calls)
s_psi : 0.02s CPU 0.02s WALL ( 318 calls)
g_psi : 0.01s CPU 0.01s WALL ( 258 calls)
Called by h_psi:
h_psi:pot : 4.28s CPU 5.22s WALL ( 835 calls)
h_psi:calbec : 0.17s CPU 0.17s WALL ( 835 calls)
vloc_psi : 3.97s CPU 4.93s WALL ( 835 calls)
add_vuspsi : 0.14s CPU 0.11s WALL ( 835 calls)
h_psi:calbec : 0.03s CPU 0.03s WALL ( 318 calls)
vloc_psi : 1.10s CPU 1.12s WALL ( 318 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 318 calls)
General routines
calbec : 0.23s CPU 0.24s WALL ( 1051 calls)
fft : 0.10s CPU 0.11s WALL ( 119 calls)
fftw : 4.10s CPU 5.03s WALL ( 12632 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
calbec : 0.04s CPU 0.04s WALL ( 396 calls)
fft : 0.05s CPU 0.05s WALL ( 111 calls)
ffts : 0.00s CPU 0.00s WALL ( 9 calls)
fftw : 1.14s CPU 1.16s WALL ( 4824 calls)
Parallel routines
fft_scatter : 1.49s CPU 1.55s WALL ( 12751 calls)
fft_scatt_xy : 0.12s CPU 0.12s WALL ( 4944 calls)
fft_scatt_yz : 0.30s CPU 0.31s WALL ( 4944 calls)
PWSCF : 6.98s CPU 8.16s WALL
PWSCF : 2.01s CPU 2.12s WALL
This run was terminated on: 23: 6:57 21Aug2017
This run was terminated on: 1:48:13 19May2020
=------------------------------------------------------------------------------=
JOB DONE.

473
PW/examples/ESM_example/reference/Al001_bc3.xml Normal file
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<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_191206.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--All quantities are in Hartree atomic units unless otherwise specified-->
<general_info>
<xml_format NAME="QEXSD" VERSION="19.03.04">QEXSD_19.03.04</xml_format>
<creator NAME="PWSCF" VERSION="6.5">XML file generated by PWSCF</creator>
<created DATE="19May2020" TIME=" 1:48:13">This run was terminated on: 1:48:13 19 May 2020</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>4</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>4</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>scf</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>Al001_bc3</prefix>
<pseudo_dir>/Users/otani/Program/q-e/pseudo/</pseudo_dir>
<outdir>/Users/otani/Program/q-e/tempdir/</outdir>
<stress>false</stress>
<forces>true</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<nstep>1</nstep>
<etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
<forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
<press_conv_thr>5.000000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="1">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="4" alat="1.082227268674e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<smearing degauss="1.500000000000e-2">mp</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>3.000000000000000e-1</mixing_beta>
<conv_thr>5.000000000000000e-7</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>100</max_nstep>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
<diago_ppcg_maxiter>20</diago_ppcg_maxiter>
</electron_control>
<k_points_IBZ>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<upscale>1.000000000000000e2</upscale>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.079261520000000e2</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<fix_volume>false</fix_volume>
<fix_area>false</fix_area>
<isotropic>false</isotropic>
</cell_control>
<symmetry_flags>
<nosym>false</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
<esm>
<bc>bc3</bc>
<nfit>4</nfit>
<w>0.000000000000000e0</w>
<efield>0.000000000000000e0</efield>
</esm>
<fcp_opt>false</fcp_opt>
<fcp_mu>0.000000000000000e0</fcp_mu>
</boundary_conditions>
</input>
<output>
<convergence_info>
<scf_conv>
<convergence_achieved>true</convergence_achieved>
<n_scf_steps>8</n_scf_steps>
<scf_error>1.429727815550471e-7</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<real_space_beta>false</real_space_beta>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="1" pseudo_dir="/Users/otani/Program/q-e/pseudo/">
<species name="Al">
<mass>2.698153800000000e1</mass>
<pseudo_file>Al.pbe-n-van.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="4" alat="1.082227268674e1">
<atomic_positions>
<atom name="Al" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="2">5.411136343369254e0 0.000000000000000e0 0.000000000000000e0</atom>
<atom name="Al" index="3">0.000000000000000e0 5.411136343369254e0 0.000000000000000e0</atom>
<atom name="Al" index="4">5.411136343369254e0 5.411136343369254e0 0.000000000000000e0</atom>
</atomic_positions>
<cell>
<a1>1.082227268673851e1 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 1.082227268673851e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.267670880879948e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>8</nsym>
<nrot>16</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="4" size="4">
1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name=" 90 deg rotation - cart. axis [0,0,-1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
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1 3 2 4
</equivalent_atoms>
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<symmetry>
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
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<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
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1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
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</rotation>
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1 2 3 4
</equivalent_atoms>
</symmetry>
<symmetry>
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-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
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1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,-1,0]">crystal_symmetry</info>
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
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<equivalent_atoms nat="4" size="4">
1 3 2 4
</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
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1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,1,0]">lattice_symmetry</info>
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,-1,0]">lattice_symmetry</info>
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
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0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,-1]">lattice_symmetry</info>
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0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 90 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.000000000000000e1</ecutwfc>
<ecutrho>4.000000000000000e1</ecutrho>
<fft_grid nr1="32" nr2="32" nr3="72"></fft_grid>
<fft_smooth nr1="32" nr2="32" nr3="72"></fft_smooth>
<fft_box nr1="32" nr2="32" nr3="72"></fft_box>
<ngm>32157</ngm>
<ngms>32157</ngms>
<npwx>4019</npwx>
<reciprocal_lattice>
<b1>1.000000000000000e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 1.000000000000000e0 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 4.772417716339431e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<boundary_conditions>
<assume_isolated>esm</assume_isolated>
</boundary_conditions>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>true</do_magnetization>
</magnetization>
<total_energy>
<etot>-2.475834221366666e1</etot>
<eband>-3.254134593713193e0</eband>
<ehart>8.032266146602465e1</ehart>
<vtxc>-3.814365330669464e0</vtxc>
<etxc>-1.961029585130063e1</etxc>
<ewald>7.461605816054740e1</ewald>
<demet>-1.125335695092318e-4</demet>
</total_energy>
<band_structure>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<nbnd>10</nbnd>
<nelec>1.200000000000000e1</nelec>
<num_of_atomic_wfc>16</num_of_atomic_wfc>
<wf_collected>true</wf_collected>
<fermi_energy>-1.561390661712189e-1</fermi_energy>
<starting_k_points>
<monkhorst_pack nk1="6" nk2="6" nk3="1" k1="1" k2="1" k3="0">Uniform grid with offset</monkhorst_pack>
</starting_k_points>
<nks>6</nks>
<occupations_kind>smearing</occupations_kind>
<smearing degauss="1.500000000000e-2">mp</smearing>
<ks_energies>
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<npw>3999</npw>
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-1.951500885059649e-1 -1.575866294458533e-1 -1.254992289335336e-1 -7.798257744790393e-2 -7.625081599342389e-2
</eigenvalues>
<occupations size="10">
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</occupations>
</ks_energies>
<ks_energies>
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<npw>4011</npw>
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</eigenvalues>
<occupations size="10">
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1.007527225007410e0 9.202498699258024e-1 1.752087825403210e-2 -7.127781393538052e-5 -1.358510944601643e-15
</occupations>
</ks_energies>
<ks_energies>
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<npw>4016</npw>
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-3.898014050471787e-1 -3.627745090816525e-1 -2.588662001180690e-1 -2.324163047119995e-1 -1.979375294411767e-1
-1.738319404475857e-1 -1.690520477031643e-1 -1.433658361702970e-1 -9.771637167418294e-2 -5.092538030001410e-2
</eigenvalues>
<occupations size="10">
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1.035122919028053e0 1.004021913041205e0 -2.085193640152097e-3 -2.654725896533082e-7 -8.325557232254575e-22
</occupations>
</ks_energies>
<ks_energies>
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<npw>4007</npw>
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-1.569886245036778e-1 -1.569872675633637e-1 -1.087158944218222e-1 -1.018245865263620e-1 -1.018213537515767e-1
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000076e0 1.030348993309765e0
5.478458930969944e-1 5.477697436665573e-1 -3.678733553044433e-5 -1.913346088668304e-6 -1.910493234771551e-6
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="4.444444444444e-1">2.500000000000000e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4019</npw>
<eigenvalues size="10">
-3.807196326441563e-1 -3.537339777142589e-1 -3.004534562575396e-1 -2.739151950205811e-1 -1.603552996626536e-1
-1.411822233350608e-1 -1.347037001646534e-1 -1.197645872301418e-1 -9.037092684489318e-2 -8.471350148570950e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 7.277726969050874e-1
-2.482610684392536e-2 -3.066400211942129e-2 -1.608518623012963e-3 -5.256854251061428e-9 -1.827532649121602e-10
</occupations>
</ks_energies>
<ks_energies>
<k_point weight="2.222222222222e-1">4.166666666666666e-1 4.166666666666666e-1 0.000000000000000e0</k_point>
<npw>4005</npw>
<eigenvalues size="10">
-3.626378675791545e-1 -3.357463835049885e-1 -3.357445216225827e-1 -3.089917862956417e-1 -1.430456195989100e-1
-1.174672207503546e-1 -1.174645474934670e-1 -9.197191814483720e-2 -7.758975755342394e-2 -7.522423965317903e-2
</eigenvalues>
<occupations size="10">
1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 -6.418431376940954e-3
-8.110350833671426e-4 -8.103634828349321e-4 -1.289456332472696e-8 -1.755049649489102e-12 -3.388358882798656e-13
</occupations>
</ks_energies>
</band_structure>
<forces rank="2" dims="3 4" order="F">
0.000000000000000e0 0.000000000000000e0 -3.399651980809318e-7
0.000000000000000e0 0.000000000000000e0 2.047266053895058e-7
0.000000000000000e0 0.000000000000000e0 2.047266053895058e-7
0.000000000000000e0 0.000000000000000e0 1.337398035164650e-6
</forces>
</output>
<status>0</status>
<timing_info>
<total label="PWSCF">
<cpu>2.003556000000000e0</cpu>
<wall>2.094811916351318e0</wall>
</total>
<partial label="electrons" calls="1">
<cpu>1.685580000000000e0</cpu>
<wall>1.751058816909790e0</wall>
</partial>
</timing_info>
<closed DATE="19 May 2020" TIME=" 1:48:13"></closed>
</qes:espresso>

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