diff --git a/Doc/release-notes b/Doc/release-notes index 073d4f312..73562a14d 100644 --- a/Doc/release-notes +++ b/Doc/release-notes @@ -3,9 +3,15 @@ New in svn version: * SCAN functional with libxc v.3; bands with meta-GGA can be computed (Davide Ceresoli) + * EXX with localization (experimental) + + * Stress calculation is enabled in ESM + “starting_charge” option added to SYSTEM namelist + Fixed in svn version - * ESM stress and forces in ESM for 'bc2' case were not correct (r13727) + * ESM energy and forces for 'bc2' case and nonzero esm_efield were not + correct (r13727). Also: problem with restart in NEB with ESM fixed * EXX with k-points and pool parallelization was occasionally crashing due to questionable custom FFT grid initialization (r13728) diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3.axsf b/NEB/examples/ESM_example/reference/Al001+H_bc3.axsf index 6409bdaa7..35c41674b 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3.axsf +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3.axsf @@ -6,36 +6,36 @@ 0.0000000000 0.0000000000 12.0000047284 PRIMCOORD 1 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 0.0000000000 -0.0007259365 + H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0007270471 PRIMCOORD 2 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 0.7386713235 0.7386713235 1.3184203969 0.0000000000 0.0000000000 0.0002945749 + H 0.7423394543 0.7423394543 1.3108758296 0.0000000000 0.0000000000 0.0011655470 PRIMCOORD 3 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 1.4318598094 1.4318598094 0.8113801883 0.0000000000 0.0000000000 -0.0014000161 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 +Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 + H 1.4317741236 1.4317741236 0.7728836446 0.0000000000 0.0000000000 0.0005353013 PRIMCOORD 4 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 - H 2.1245948361 2.1245948361 1.3183107172 -0.0000000000 -0.0000000000 0.0002500819 + H 2.1210280896 2.1210280896 1.3108014290 -0.0000000000 -0.0000000000 0.0011606418 PRIMCOORD 5 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 +Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 - H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 0.0000000000 -0.0007219900 + H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 -0.0000000000 -0.0007039130 diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3.crd b/NEB/examples/ESM_example/reference/Al001+H_bc3.crd index b8bd7c7d5..75baae5db 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3.crd +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3.crd @@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr) Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 1.3958865036 1.3958865036 2.4914534781 + H 1.4028182663 1.4028182663 2.4771963122 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 2.7058229005 2.7058229005 1.5332863455 + H 2.7056609777 2.7056609777 1.4605384209 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 4.0149023835 4.0149023835 2.4912462136 + H 4.0081622095 4.0081622095 2.4770557154 LAST_IMAGE ATOMIC_POSITIONS (bohr) Al 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-11,8 +11,8 @@ END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = 'Al001+H_bc3' - outdir = '/home/pietro/espresso-svn/tempdir/', - pseudo_dir = '/home/pietro/espresso-svn/pseudo/', + outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/', + pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/', / &SYSTEM ibrav = 0, diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3.int b/NEB/examples/ESM_example/reference/Al001+H_bc3.int index b991a9832..f923aed7c 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3.int +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3.int @@ -1,251 +1,251 @@ 0.0000000000 0.0000000000 - 0.0040000000 -0.0000518163 - 0.0080000000 -0.0002050020 - 0.0120000000 -0.0004561626 - 0.0160000000 -0.0008019037 - 0.0200000000 -0.0012388306 - 0.0240000000 -0.0017635488 - 0.0280000000 -0.0023726638 - 0.0320000000 -0.0030627810 - 0.0360000000 -0.0038305059 - 0.0400000000 -0.0046724439 - 0.0440000000 -0.0055852006 - 0.0480000000 -0.0065653813 - 0.0520000000 -0.0076095915 - 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-0.0000537361 + 1.0000000000 0.0000010281 diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3.out b/NEB/examples/ESM_example/reference/Al001+H_bc3.out index 33ec35848..669db76a8 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3.out +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3.out @@ -1,5 +1,5 @@ - Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 14: 4:18 + Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 18:52:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -8,8 +8,9 @@ in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote - Parallel version (MPI), running on 4 processors - R & G space division: proc/nbgrp/npool/nimage = 4 + Parallel version (MPI & OpenMP), running on 2 processor cores + Number of MPI processes: 1 + Threads/MPI process: 2 parsing_file_name: Al001+H_bc3.in Reading input from pw_1.in @@ -36,885 +37,981 @@ ------------------------------ iteration 1 ------------------------------ tcpu = 0.1 self-consistency for image 1 - tcpu = 11.8 self-consistency for image 2 + 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 = 26.0 self-consistency for image 3 + tcpu = 28.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 38.9 self-consistency for image 4 + tcpu = 41.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 55.8 self-consistency for image 5 + tcpu = 57.7 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.538554 eV - activation energy (<-) = 0.538556 eV + activation energy (->) = 0.538553 eV + activation energy (<-) = 0.538552 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.1734632 1.154575 F - 3 -688.7735691 1.066059 F - 4 -689.1734668 1.156949 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.1734677 1.156662 F + 3 -688.7735726 1.066850 F + 4 -689.1734713 1.156602 F + 5 -689.3121245 0.019154 T path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 2 ------------------------------ - tcpu = 67.1 self-consistency for image 2 + tcpu = 68.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 72.5 self-consistency for image 3 + tcpu = 73.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 77.1 self-consistency for image 4 + tcpu = 78.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.527134 eV - activation energy (<-) = 0.527136 eV + activation energy (->) = 0.527115 eV + activation energy (<-) = 0.527114 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.1868124 1.131304 F - 3 -688.7849894 1.058292 F - 4 -689.1868384 1.129215 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.1868365 1.129210 F + 3 -688.7850108 1.058948 F + 4 -689.1868359 1.130034 F + 5 -689.3121245 0.019154 T path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 3 ------------------------------ - tcpu = 83.3 self-consistency for image 2 + tcpu = 84.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 95.8 self-consistency for image 3 + tcpu = 95.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 108.1 self-consistency for image 4 + tcpu = 107.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.353841 eV - activation energy (<-) = 0.353843 eV + activation energy (->) = 0.353705 eV + activation energy (<-) = 0.353704 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3472587 0.517434 F - 3 -688.9582825 0.908718 F - 4 -689.3470832 0.518656 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3471031 0.518452 F + 3 -688.9584206 0.908082 F + 4 -689.3471733 0.518113 F + 5 -689.3121245 0.019154 T path length = 7.726 bohr inter-image distance = 1.932 bohr ------------------------------ iteration 4 ------------------------------ - tcpu = 120.4 self-consistency for image 2 + tcpu = 118.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 133.1 self-consistency for image 3 + tcpu = 130.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 145.6 self-consistency for image 4 + tcpu = 141.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.207256 eV - activation energy (<-) = 0.207257 eV + activation energy (->) = 0.207063 eV + activation energy (<-) = 0.207062 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3562796 0.498795 F - 3 -689.1048679 0.713727 F - 4 -689.3566038 0.495978 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3565693 0.496148 F + 3 -689.1050629 0.712943 F + 4 -689.3564363 0.497794 F + 5 -689.3121245 0.019154 T path length = 7.919 bohr inter-image distance = 1.980 bohr ------------------------------ iteration 5 ------------------------------ - tcpu = 159.6 self-consistency for image 2 + tcpu = 154.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 166.3 self-consistency for image 3 + tcpu = 161.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 173.6 self-consistency for image 4 + tcpu = 168.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.224780 eV - activation energy (<-) = 0.224782 eV + activation energy (->) = 0.224583 eV + activation energy (<-) = 0.224582 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3699709 0.280137 F - 3 -689.0873431 0.741933 F - 4 -689.3701283 0.275259 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3701027 0.275388 F + 3 -689.0875424 0.741033 F + 4 -689.3700393 0.277721 F + 5 -689.3121245 0.019154 T - path length = 7.873 bohr + path length = 7.872 bohr inter-image distance = 1.968 bohr ------------------------------ iteration 6 ------------------------------ - tcpu = 180.5 self-consistency for image 2 + tcpu = 175.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 185.8 self-consistency for image 3 + tcpu = 181.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 191.9 self-consistency for image 4 + tcpu = 187.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.214211 eV - activation energy (<-) = 0.214212 eV + activation energy (->) = 0.213982 eV + activation energy (<-) = 0.213981 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3673369 0.324697 F - 3 -689.0979127 0.724612 F - 4 -689.3675197 0.320766 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3674647 0.320988 F + 3 -689.0981432 0.723051 F + 4 -689.3673925 0.323061 F + 5 -689.3121245 0.019154 T path length = 7.881 bohr inter-image distance = 1.970 bohr ------------------------------ iteration 7 ------------------------------ - tcpu = 197.2 self-consistency for image 2 + tcpu = 193.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 202.3 self-consistency for image 3 + tcpu = 198.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 207.1 self-consistency for image 4 + tcpu = 203.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.206881 eV - activation energy (<-) = 0.206883 eV + activation energy (->) = 0.206700 eV + activation energy (<-) = 0.206699 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3679169 0.317096 F - 3 -689.1052423 0.708295 F - 4 -689.3680772 0.314017 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3680205 0.315500 F + 3 -689.1054254 0.711470 F + 4 -689.3679605 0.316441 F + 5 -689.3121245 0.019154 T path length = 7.877 bohr inter-image distance = 1.969 bohr ------------------------------ iteration 8 ------------------------------ - tcpu = 211.8 self-consistency for image 2 + tcpu = 208.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 221.6 self-consistency for image 3 + tcpu = 218.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 233.3 self-consistency for image 4 + tcpu = 230.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.082723 eV - activation energy (<-) = 0.082725 eV + activation energy (->) = 0.071862 eV + activation energy (<-) = 0.071861 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3719427 0.464207 F - 3 -689.2294000 0.412598 F - 4 -689.3719747 0.462456 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3709571 0.540570 F + 3 -689.2402635 0.377214 F + 4 -689.3709352 0.541281 F + 5 -689.3121245 0.019154 T - path length = 7.965 bohr - inter-image distance = 1.991 bohr + path length = 7.997 bohr + inter-image distance = 1.999 bohr ------------------------------ iteration 9 ------------------------------ - tcpu = 246.0 self-consistency for image 2 + tcpu = 240.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 255.6 self-consistency for image 3 + tcpu = 3823.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 265.3 self-consistency for image 4 + tcpu = 3834.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.084983 eV - activation energy (<-) = 0.084985 eV + activation energy (->) = 0.086055 eV + activation energy (<-) = 0.086054 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3726620 0.395176 F - 3 -689.2271403 0.418155 F - 4 -689.3726895 0.394107 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3727686 0.386298 F + 3 -689.2260708 0.423582 F + 4 -689.3727610 0.386724 F + 5 -689.3121245 0.019154 T - path length = 7.959 bohr - inter-image distance = 1.990 bohr + path length = 7.957 bohr + inter-image distance = 1.989 bohr ------------------------------ iteration 10 ------------------------------ - tcpu = 270.8 self-consistency for image 2 + tcpu = 3840.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 276.6 self-consistency for image 3 + tcpu = 3845.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 283.5 self-consistency for image 4 + tcpu = 3851.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.078519 eV - activation energy (<-) = 0.078521 eV + activation energy (->) = 0.076306 eV + activation energy (<-) = 0.076305 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3723698 0.419497 F - 3 -689.2336041 0.398102 F - 4 -689.3724086 0.418127 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3723243 0.423559 F + 3 -689.2358194 0.387281 F + 4 -689.3723091 0.424048 F + 5 -689.3121245 0.019154 T - path length = 7.976 bohr - inter-image distance = 1.994 bohr + path length = 7.983 bohr + inter-image distance = 1.996 bohr ------------------------------ iteration 11 ------------------------------ - tcpu = 288.5 self-consistency for image 2 + tcpu = 3856.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 293.1 self-consistency for image 3 + tcpu = 3861.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 299.3 self-consistency for image 4 + tcpu = 3866.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.073059 eV - activation energy (<-) = 0.073060 eV + activation energy (->) = 0.077648 eV + activation energy (<-) = 0.077647 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3731527 0.336558 F - 3 -689.2390649 0.375205 F - 4 -689.3731954 0.335787 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3729626 0.365496 F + 3 -689.2344779 0.392248 F + 4 -689.3729517 0.365896 F + 5 -689.3121245 0.019154 T - path length = 7.992 bohr - inter-image distance = 1.998 bohr + path length = 7.979 bohr + inter-image distance = 1.995 bohr ------------------------------ iteration 12 ------------------------------ - tcpu = 303.8 self-consistency for image 2 + tcpu = 3871.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 313.1 self-consistency for image 3 + tcpu = 3876.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 329.5 self-consistency for image 4 + tcpu = 3882.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.028832 eV - activation energy (<-) = 0.028834 eV + activation energy (->) = 0.073249 eV + activation energy (<-) = 0.073248 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3693172 0.424072 F - 3 -689.2832913 0.033240 F - 4 -689.3694213 0.419878 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3738934 0.274705 F + 3 -689.2388763 0.376396 F + 4 -689.3738819 0.274888 F + 5 -689.3121245 0.019154 T - path length = 8.360 bohr - inter-image distance = 2.090 bohr + path length = 7.991 bohr + inter-image distance = 1.998 bohr ------------------------------ iteration 13 ------------------------------ - tcpu = 339.5 self-consistency for image 2 + tcpu = 3887.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 346.4 self-consistency for image 3 + tcpu = 3895.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 359.5 self-consistency for image 4 + tcpu = 3904.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.039160 eV - activation energy (<-) = 0.039161 eV + activation energy (->) = 0.057059 eV + activation energy (<-) = 0.057058 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3744519 0.172417 F - 3 -689.2729640 0.181014 F - 4 -689.3745229 0.171759 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3769667 0.088854 F + 3 -689.2550669 0.304839 F + 4 -689.3769640 0.089380 F + 5 -689.3121245 0.019154 T - path length = 8.167 bohr - inter-image distance = 2.042 bohr + path length = 8.047 bohr + inter-image distance = 2.012 bohr ------------------------------ iteration 14 ------------------------------ - tcpu = 366.1 self-consistency for image 2 + tcpu = 3913.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 371.2 self-consistency for image 3 + tcpu = 3918.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 376.8 self-consistency for image 4 + tcpu = 3923.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.037825 eV - activation energy (<-) = 0.037826 eV + activation energy (->) = 0.055826 eV + activation energy (<-) = 0.055825 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3748077 0.160020 F - 3 -689.2742985 0.171775 F - 4 -689.3748717 0.159292 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3771785 0.092897 F + 3 -689.2562998 0.293133 F + 4 -689.3771758 0.093225 F + 5 -689.3121245 0.019154 T - path length = 8.180 bohr - inter-image distance = 2.045 bohr + path length = 8.052 bohr + inter-image distance = 2.013 bohr ------------------------------ iteration 15 ------------------------------ - tcpu = 382.1 self-consistency for image 2 + tcpu = 3928.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 386.1 self-consistency for image 3 + tcpu = 3933.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 389.6 self-consistency for image 4 + tcpu = 3938.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.037726 eV - activation energy (<-) = 0.037728 eV + activation energy (->) = 0.056306 eV + activation energy (<-) = 0.056305 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3752834 0.154136 F - 3 -689.2743972 0.170381 F - 4 -689.3753371 0.153010 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3770763 0.074267 F + 3 -689.2558194 0.302188 F + 4 -689.3770722 0.074490 F + 5 -689.3121245 0.019154 T - path length = 8.179 bohr - inter-image distance = 2.045 bohr + path length = 8.050 bohr + inter-image distance = 2.013 bohr ------------------------------ iteration 16 ------------------------------ - tcpu = 393.6 self-consistency for image 2 + tcpu = 3942.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 401.2 self-consistency for image 3 + tcpu = 3946.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 409.4 self-consistency for image 4 + tcpu = 3952.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.034557 eV - activation energy (<-) = 0.034558 eV + activation energy (->) = 0.054792 eV + activation energy (<-) = 0.054791 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3777088 0.070703 F - 3 -689.2775667 0.136817 F - 4 -689.3777243 0.068634 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3771042 0.074376 F + 3 -689.2573340 0.285372 F + 4 -689.3771006 0.074503 F + 5 -689.3121245 0.019154 T - path length = 8.199 bohr - inter-image distance = 2.050 bohr + path length = 8.057 bohr + inter-image distance = 2.014 bohr ------------------------------ iteration 17 ------------------------------ - tcpu = 417.5 self-consistency for image 2 + tcpu = 3956.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 422.2 self-consistency for image 3 + tcpu = 3962.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 426.3 self-consistency for image 4 + tcpu = 3968.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.034289 eV - activation energy (<-) = 0.034290 eV + activation energy (->) = 0.047756 eV + activation energy (<-) = 0.047755 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3776736 0.074049 F - 3 -689.2778347 0.130266 F - 4 -689.3776876 0.072244 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3757481 0.191988 F + 3 -689.2643699 0.246895 F + 4 -689.3757445 0.192714 F + 5 -689.3121245 0.019154 T - path length = 8.202 bohr - inter-image distance = 2.051 bohr + path length = 8.090 bohr + inter-image distance = 2.022 bohr ------------------------------ iteration 18 ------------------------------ - tcpu = 430.8 self-consistency for image 2 + tcpu = 3974.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 435.3 self-consistency for image 3 + tcpu = 3979.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 440.2 self-consistency for image 4 + tcpu = 3984.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.033835 eV - activation energy (<-) = 0.033836 eV + activation energy (->) = 0.048380 eV + activation energy (<-) = 0.048379 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3777194 0.068141 F - 3 -689.2782888 0.127187 F - 4 -689.3777318 0.066575 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3761133 0.159995 F + 3 -689.2637453 0.251514 F + 4 -689.3761103 0.160523 F + 5 -689.3121245 0.019154 T - path length = 8.208 bohr - inter-image distance = 2.052 bohr + path length = 8.087 bohr + inter-image distance = 2.022 bohr + + ------------------------------ iteration 19 ------------------------------ + + tcpu = 3988.3 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 3994.1 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4000.1 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.054047 eV + activation energy (<-) = 0.054046 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3771792 0.070703 F + 3 -689.2580784 0.289250 F + 4 -689.3771760 0.070819 F + 5 -689.3121245 0.019154 T + + path length = 8.060 bohr + inter-image distance = 2.015 bohr + + ------------------------------ iteration 20 ------------------------------ + + tcpu = 4005.9 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4011.0 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4016.9 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.049804 eV + activation energy (<-) = 0.049803 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3766524 0.097504 F + 3 -689.2623220 0.261793 F + 4 -689.3766497 0.097776 F + 5 -689.3121245 0.019154 T + + path length = 8.080 bohr + inter-image distance = 2.020 bohr + + ------------------------------ iteration 21 ------------------------------ + + tcpu = 4021.9 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4025.2 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4030.2 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.049266 eV + activation energy (<-) = 0.049265 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3767715 0.085644 F + 3 -689.2628592 0.259439 F + 4 -689.3767688 0.085846 F + 5 -689.3121245 0.019154 T + + path length = 8.082 bohr + inter-image distance = 2.021 bohr + + ------------------------------ iteration 22 ------------------------------ + + tcpu = 4033.5 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4039.3 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4048.1 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.042718 eV + activation energy (<-) = 0.042717 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3779782 0.041626 F + 3 -689.2694080 0.213134 F + 4 -689.3779784 0.042058 F + 5 -689.3121245 0.019154 T + + path length = 8.123 bohr + inter-image distance = 2.031 bohr + + ------------------------------ iteration 23 ------------------------------ + + tcpu = 4053.9 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4058.6 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4064.6 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.039490 eV + activation energy (<-) = 0.039489 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3785142 0.105881 F + 3 -689.2726356 0.185707 F + 4 -689.3785174 0.106601 F + 5 -689.3121245 0.019154 T + + path length = 8.149 bohr + inter-image distance = 2.037 bohr + + ------------------------------ iteration 24 ------------------------------ + + tcpu = 4069.2 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4072.7 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4075.6 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.039495 eV + activation energy (<-) = 0.039494 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3784435 0.087954 F + 3 -689.2726306 0.187052 F + 4 -689.3784461 0.088453 F + 5 -689.3121245 0.019154 T + + path length = 8.149 bohr + inter-image distance = 2.037 bohr + + ------------------------------ iteration 25 ------------------------------ + + tcpu = 4079.0 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4082.3 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4086.7 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.039654 eV + activation energy (<-) = 0.039653 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3783369 0.068575 F + 3 -689.2724713 0.188567 F + 4 -689.3783386 0.068958 F + 5 -689.3121245 0.019154 T + + path length = 8.147 bohr + inter-image distance = 2.037 bohr + + ------------------------------ iteration 26 ------------------------------ + + tcpu = 4090.0 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4094.2 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4099.7 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.039030 eV + activation energy (<-) = 0.039029 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3781976 0.035328 F + 3 -689.2730955 0.180066 F + 4 -689.3781982 0.035445 F + 5 -689.3121245 0.019154 T + + path length = 8.152 bohr + inter-image distance = 2.038 bohr + + ------------------------------ iteration 27 ------------------------------ + + tcpu = 4104.0 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4108.8 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 4115.1 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.037879 eV + activation energy (<-) = 0.037878 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3778959 0.026928 F + 3 -689.2742462 0.170647 F + 4 -689.3778941 0.026996 F + 5 -689.3121245 0.019154 T + + path length = 8.162 bohr + inter-image distance = 2.041 bohr broyden uphill step : history is reset - ------------------------------ iteration 19 ------------------------------ + ------------------------------ iteration 28 ------------------------------ - tcpu = 444.9 self-consistency for image 2 + tcpu = 4119.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 448.0 self-consistency for image 3 + tcpu = 4122.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 451.0 self-consistency for image 4 + tcpu = 4127.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.033680 eV - activation energy (<-) = 0.033682 eV + activation energy (->) = 0.037618 eV + activation energy (<-) = 0.037617 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3777862 0.062550 F - 3 -689.2784431 0.126639 F - 4 -689.3777974 0.061264 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3948265 0.027557 F + 3 -689.2745077 0.166025 F + 4 -689.3948650 0.027685 F + 5 -689.3121245 0.019154 T - path length = 8.210 bohr - inter-image distance = 2.052 bohr + path length = 8.165 bohr + inter-image distance = 2.041 bohr - ------------------------------ iteration 20 ------------------------------ + ------------------------------ iteration 29 ------------------------------ - tcpu = 454.1 self-consistency for image 2 + tcpu = 4130.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 459.5 self-consistency for image 3 + tcpu = 4136.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 467.3 self-consistency for image 4 + tcpu = 4145.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.030836 eV - activation energy (<-) = 0.030837 eV + activation energy (->) = 0.030019 eV + activation energy (<-) = 0.030018 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3789442 0.045988 F - 3 -689.2812875 0.083144 F - 4 -689.3789325 0.043114 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3783955 0.031230 F + 3 -689.2821070 0.067257 F + 4 -689.3784001 0.030471 F + 5 -689.3121245 0.019154 T - path length = 8.259 bohr - inter-image distance = 2.065 bohr + path length = 8.275 bohr + inter-image distance = 2.069 bohr - ------------------------------ iteration 21 ------------------------------ + ------------------------------ iteration 30 ------------------------------ - tcpu = 472.7 self-consistency for image 2 + tcpu = 4152.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 476.1 self-consistency for image 3 + tcpu = 4158.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 479.0 self-consistency for image 4 + tcpu = 4169.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.030861 eV - activation energy (<-) = 0.030862 eV + activation energy (->) = 0.028093 eV + activation energy (<-) = 0.028092 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3788744 0.035937 F - 3 -689.2812628 0.084085 F - 4 -689.3788651 0.033672 F - 5 -689.3121250 0.019646 T - - path length = 8.258 bohr - inter-image distance = 2.064 bohr - - ------------------------------ iteration 22 ------------------------------ - - tcpu = 482.4 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 485.3 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 488.3 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.030743 eV - activation energy (<-) = 0.030744 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3121235 0.019754 T - 2 -689.3913884 0.035532 F - 3 -689.2813808 0.083789 F - 4 -689.3915755 0.033446 F - 5 -689.3121250 0.019646 T - - path length = 8.260 bohr - inter-image distance = 2.065 bohr - - ------------------------------ iteration 23 ------------------------------ - - tcpu = 491.1 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 493.7 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 498.3 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.030627 eV - activation energy (<-) = 0.030629 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3121235 0.019754 T - 2 -689.3789007 0.034851 F - 3 -689.2814963 0.078680 F - 4 -689.3788921 0.032901 F - 5 -689.3121250 0.019646 T - - path length = 8.263 bohr - inter-image distance = 2.066 bohr - - ------------------------------ iteration 24 ------------------------------ - - tcpu = 500.9 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 503.8 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 509.2 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.030467 eV - activation energy (<-) = 0.030469 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3121235 0.019754 T - 2 -689.3930986 0.030156 F - 3 -689.2816564 0.073114 F - 4 -689.3934681 0.028631 F - 5 -689.3121250 0.019646 T - - path length = 8.266 bohr - inter-image distance = 2.067 bohr - - ------------------------------ iteration 25 ------------------------------ - - tcpu = 511.8 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 514.9 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 520.4 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.030158 eV - activation energy (<-) = 0.030160 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3121235 0.019754 T - 2 -689.3788485 0.019400 F - 3 -689.2819654 0.064520 F - 4 -689.3788452 0.018778 F - 5 -689.3121250 0.019646 T - - path length = 8.274 bohr - inter-image distance = 2.068 bohr - - ------------------------------ iteration 26 ------------------------------ - - tcpu = 523.5 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 527.6 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 534.1 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.029586 eV - activation energy (<-) = 0.029588 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3121235 0.019754 T - 2 -689.3787684 0.005959 F - 3 -689.2825374 0.055586 F - 4 -689.3787689 0.005468 F - 5 -689.3121250 0.019646 T - - path length = 8.288 bohr - inter-image distance = 2.072 bohr - - ------------------------------ iteration 27 ------------------------------ - - tcpu = 537.8 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 541.9 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 548.8 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.028943 eV - activation energy (<-) = 0.028944 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3121235 0.019754 T - 2 -689.3786335 0.030061 F - 3 -689.2831810 0.038096 F - 4 -689.3786485 0.026902 F - 5 -689.3121250 0.019646 T - - path length = 8.308 bohr - inter-image distance = 2.077 bohr + 1 -689.3121255 0.019784 T + 2 -689.3787205 0.044603 F + 3 -689.2840327 0.014566 F + 4 -689.3787265 0.043331 F + 5 -689.3121245 0.019154 T + + path length = 8.374 bohr + inter-image distance = 2.093 bohr --------------------------------------------------------------------------- - neb: convergence achieved in 27 iterations + neb: convergence achieved in 30 iterations - NEB : 8m 8.80s CPU 9m13.02s WALL + NEB : 0h12m CPU 1h 9m WALL - This run was terminated on: 14:13:31 8Feb2017 + This run was terminated on: 20: 2:13 26Aug2017 =------------------------------------------------------------------------------= JOB DONE. diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3.path b/NEB/examples/ESM_example/reference/Al001+H_bc3.path index 90825669c..f6af06ad3 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3.path +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3.path @@ -1,42 +1,42 @@ RESTART INFORMATION - 27 + 30 50 0 NUMBER OF IMAGES 5 ENERGIES, POSITIONS AND GRADIENTS Image: 1 - -25.3317555269 - 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0 - 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 + -25.3317556016 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0 + 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0 5.411138430000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0 0 0 - 0.000000000000 0.000000000000 3.110553670000 0.000000000000 -0.000000000000 0.000384149060 0 0 1 + 0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000384736777 0 0 1 Image: 2 - -25.3341997260 + -25.3342029226 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 - 1.395886503559 1.395886503559 2.491453478106 -0.000000000000 -0.000000000000 -0.000155882303 + 1.402818266339 1.402818266339 2.477196312187 -0.000000000000 -0.000000000000 -0.000616780917 Image: 3 - -25.3306919077 - 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 - 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 - 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 - 2.705822900526 2.705822900526 1.533286345534 -0.000000000000 -0.000000000000 0.000740856620 -Image: 4 - -25.3342002772 - 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 - 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 - 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 4.014902383523 4.014902383523 2.491246213565 0.000000000000 0.000000000000 -0.000132337623 -Image: 5 - -25.3317555811 - 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 + -25.3307232075 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 5.411138430000 5.411138430000 3.110553670000 0.000000000000 -0.000000000000 0.000382060643 + 2.705660977688 2.705660977688 1.460538420911 -0.000000000000 -0.000000000000 -0.000283269256 +Image: 4 + -25.3342031429 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 + 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 + 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 + 4.008162209510 4.008162209510 2.477055715444 0.000000000000 0.000000000000 -0.000614185195 +Image: 5 + -25.3317555639 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 3.110553670000 -0.000000000000 0.000000000000 0.000372494725 diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3.xyz b/NEB/examples/ESM_example/reference/Al001+H_bc3.xyz index 714015c49..ef226281e 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3.xyz +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3.xyz @@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 0.7386713235 0.7386713235 1.3184203969 + H 0.7423394543 0.7423394543 1.3108758296 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 1.4318598094 1.4318598094 0.8113801883 + H 1.4317741236 1.4317741236 0.7728836446 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 2.1245948361 2.1245948361 1.3183107172 + H 2.1210280896 2.1210280896 1.3108014290 5 Al 0.0000000000 0.0000000000 0.0000000000 diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3_1/Al001+H_bc3.esm1 b/NEB/examples/ESM_example/reference/Al001+H_bc3_1/Al001+H_bc3.esm1 index 06f1afc43..171512559 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3_1/Al001+H_bc3.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3_1/Al001+H_bc3.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 294.3516328 -294.7111044 -0.3594717 - -5.67 -0.0000 357.9564397 -358.4030325 -0.4465928 - -5.50 0.0002 403.4431917 -403.9475179 -0.5043263 - -5.33 0.0001 420.6874026 -421.2158412 -0.5284386 - -5.17 0.0003 420.7906965 -421.3185904 -0.5278939 - -5.00 0.0004 420.6759427 -421.2036295 -0.5276867 - -4.83 0.0005 420.7964726 -421.3254622 -0.5289896 - -4.67 0.0009 420.6749960 -421.2022296 -0.5272336 - -4.50 0.0011 420.7912535 -421.3214771 -0.5302236 - -4.33 0.0018 420.6834948 -421.2111223 -0.5276275 - -4.17 0.0024 420.7765663 -421.3083320 -0.5317657 - -4.00 0.0037 420.6979474 -421.2275609 -0.5296135 - -3.83 0.0051 420.7552953 -421.2896376 -0.5343423 - -3.67 0.0076 420.7128648 -421.2473117 -0.5344470 - -3.50 0.0109 420.7302289 -421.2699772 -0.5397483 - -3.33 0.0161 420.7211995 -421.2657341 -0.5445345 - -3.17 0.0235 420.7018626 -421.2537582 -0.5518956 - -3.00 0.0340 420.7138116 -421.2789189 -0.5651073 - -2.83 0.0500 420.6650820 -421.2441565 -0.5790744 - -2.67 0.0736 420.6771079 -421.2845946 -0.6074868 - -2.50 0.1093 420.6036344 -421.2424207 -0.6387863 - -2.33 0.1614 420.5855885 -421.2825728 -0.6969844 - -2.17 0.2395 420.4782149 -421.2477065 -0.7694916 - -2.00 0.3558 420.3845516 -421.2746306 -0.8900790 - -1.83 0.5277 420.2018417 -421.2574688 -1.0556271 - -1.67 0.7738 419.9519850 -421.2638795 -1.3118945 - -1.50 1.1176 419.5870263 -421.2683143 -1.6812880 - -1.33 1.5856 419.0264328 -421.2539069 -2.2274740 - -1.17 2.1931 418.2589210 -421.2773577 -3.0184367 - -1.00 2.9165 417.1048436 -421.2504791 -4.1456355 - -0.83 3.6722 415.5584382 -421.2741839 -5.7157457 - -0.67 4.3444 413.3943824 -421.1783643 -7.7839819 - -0.50 4.8426 410.6183566 -421.8403376 -11.2219810 - -0.33 5.1437 407.0602545 -422.7499649 -15.6897104 - -0.17 5.2681 402.7456085 -421.8404392 -19.0948307 - 0.00 5.2511 397.6115270 -417.9029168 -20.2913898 - 0.17 5.1282 391.6710086 -410.7973017 -19.1262931 - 0.33 4.9303 384.9651341 -400.6975158 -15.7323816 - 0.50 4.6551 377.4700956 -388.7139259 -11.2438303 - 0.67 4.2713 369.3093480 -377.0677104 -7.7583624 - 0.83 3.7780 360.4415490 -366.0725296 -5.6309806 - 1.00 3.2448 351.0517997 -355.0720080 -4.0202083 - 1.17 2.7766 341.1100533 -344.0107619 -2.9007086 - 1.33 2.4204 330.7872255 -333.0042097 -2.2169842 - 1.50 2.1578 320.0588538 -321.9255276 -1.8666738 - 1.67 1.8436 309.0174128 -310.5949106 -1.5774978 - 1.83 1.3896 297.6972932 -298.8534155 -1.1561223 - 2.00 0.9480 286.1424586 -286.8933186 -0.7508601 - 2.17 0.6200 274.4811234 -274.9538100 -0.4726866 - 2.33 0.3966 262.6669223 -262.9740602 -0.3071379 - 2.50 0.2555 250.8593264 -251.0509960 -0.1916696 - 2.67 0.1629 238.9372657 -239.0638009 -0.1265352 - 2.83 0.1036 227.0640017 -227.1417645 -0.0777628 - 3.00 0.0653 215.1083499 -215.1605676 -0.0522178 - 3.17 0.0422 203.1932109 -203.2252283 -0.0320174 - 3.33 0.0272 191.2435242 -191.2644222 -0.0208981 - 3.50 0.0173 179.2885202 -179.3023302 -0.0138100 - 3.67 0.0111 167.3659252 -167.3734208 -0.0074956 - 3.83 0.0070 155.3692875 -155.3759331 -0.0066456 - 4.00 0.0048 143.4821430 -143.4839445 -0.0018015 - 4.17 0.0029 131.4465496 -131.4502028 -0.0036532 - 4.33 0.0021 119.5918414 -119.5915397 0.0003016 - 4.50 0.0011 107.5275154 -107.5296008 -0.0020855 - 4.67 0.0009 95.6926653 -95.6920253 0.0006400 - 4.83 0.0004 83.6168458 -83.6177501 -0.0009043 - 5.00 0.0004 71.7827140 -71.7825802 0.0001337 - 5.17 0.0002 59.7165984 -59.7164692 0.0001292 - 5.33 0.0001 47.8618907 -47.8625220 -0.0006313 - 5.50 0.0001 54.6517921 -54.6735181 -0.0217260 - 5.67 -0.0000 92.6607752 -92.7444974 -0.0837222 - 5.83 0.0001 151.7901255 -151.9557379 -0.1656124 - 6.00 -0.0001 222.3199064 -222.5853016 -0.2653952 + -5.83 0.0001296 420.7390057 -421.2621260 -0.5231204 + -5.67 -0.0000476 420.7389953 -421.2647432 -0.5257479 + -5.50 0.0001683 420.7389845 -421.2625876 -0.5236031 + -5.33 0.0000933 420.7389538 -421.2640929 -0.5251391 + -5.17 0.0002561 420.7389042 -421.2633715 -0.5244672 + -5.00 0.0003541 420.7388171 -421.2632194 -0.5244023 + -4.83 0.0005102 420.7386749 -421.2642292 -0.5255543 + -4.67 0.0008618 420.7384512 -421.2624022 -0.5239510 + -4.50 0.0010825 420.7380987 -421.2648922 -0.5267935 + -4.33 0.0017670 420.7375722 -421.2619066 -0.5243344 + -4.17 0.0023619 420.7367787 -421.2651311 -0.5283524 + -4.00 0.0036963 420.7356110 -421.2619124 -0.5263014 + -3.83 0.0051152 420.7338785 -421.2648320 -0.5309536 + -3.67 0.0075627 420.7313467 -421.2624601 -0.5311135 + -3.50 0.0109063 420.7276463 -421.2640334 -0.5363871 + -3.33 0.0160860 420.7222498 -421.2634337 -0.5411839 + -3.17 0.0234720 420.7143604 -421.2629213 -0.5485609 + -3.00 0.0340452 420.7028343 -421.2645849 -0.5617506 + -2.83 0.0499727 420.6860213 -421.2617857 -0.5757644 + -2.67 0.0736299 420.6614536 -421.2655951 -0.6041415 + -2.50 0.1093138 420.6254461 -421.2609484 -0.6355023 + -2.33 0.1614552 420.5724807 -421.2661548 -0.6936741 + -2.17 0.2395497 420.4944396 -421.2606842 -0.7662446 + -2.00 0.3558757 420.3792029 -421.2660391 -0.8868362 + -1.83 0.5278399 420.2087139 -421.2611603 -1.0524463 + -1.67 0.7739584 419.9563873 -421.2651551 -1.3087678 + -1.50 1.1178089 419.5842005 -421.2624334 -1.6782329 + -1.33 1.5857647 419.0391112 -421.2636514 -2.2245402 + -1.17 2.1933246 418.2491851 -421.2647955 -3.0156104 + -1.00 2.9167930 417.1215924 -421.2646052 -4.1430127 + -0.83 3.6724557 415.5465484 -421.2598466 -5.7132982 + -0.67 4.3446492 413.4097565 -421.1915757 -7.7818192 + -0.50 4.8427069 410.6093937 -421.8294625 -11.2200688 + -0.33 5.1436764 407.0693953 -422.7575183 -15.6881230 + -0.17 5.2680074 402.7433586 -421.8368878 -19.0935291 + 0.00 5.2509444 397.6117670 -417.9021459 -20.2903789 + 0.17 5.1279595 391.6767865 -410.8023295 -19.1255431 + 0.33 4.9300238 384.9568438 -400.6886770 -15.7318332 + 0.50 4.6548349 377.4823022 -388.7257846 -11.2434823 + 0.67 4.2710754 369.2957853 -377.0539045 -7.7581192 + 0.83 3.7778422 360.4561431 -366.0870154 -5.6308723 + 1.00 3.2446269 351.0380670 -355.0582010 -4.0201340 + 1.17 2.7765033 341.1218404 -344.0225533 -2.9007129 + 1.33 2.4203192 330.7786452 -332.9956351 -2.2169899 + 1.50 2.1577103 320.0632128 -321.9299259 -1.8667131 + 1.67 1.8435444 309.0177784 -310.5953159 -1.5775374 + 1.83 1.3895919 297.6918207 -298.8479793 -1.1561586 + 2.00 0.9479736 286.1526620 -286.9035741 -0.7509120 + 2.17 0.6200261 274.4666886 -274.9393942 -0.4727057 + 2.33 0.3965743 262.6843655 -262.9915558 -0.3071903 + 2.50 0.2555247 250.8401930 -251.0318650 -0.1916720 + 2.67 0.1628995 238.9562651 -239.0828450 -0.1265800 + 2.83 0.1036016 227.0469399 -227.1246974 -0.0777576 + 3.00 0.0653468 215.1214778 -215.1737256 -0.0522478 + 3.17 0.0422087 203.1858026 -203.2178193 -0.0320166 + 3.33 0.0271572 191.2435611 -191.2644678 -0.0209067 + 3.50 0.0173479 179.2970901 -179.3109143 -0.0138243 + 3.67 0.0111319 167.3479145 -167.3553930 -0.0074785 + 3.83 0.0070416 155.3970075 -155.4036886 -0.0066811 + 4.00 0.0048263 143.4449947 -143.4467531 -0.0017584 + 4.17 0.0028736 131.4922430 -131.4959530 -0.0037100 + 4.33 0.0020668 119.5390320 -119.5386661 0.0003659 + 4.50 0.0010970 107.5855106 -107.5876683 -0.0021577 + 4.67 0.0009290 95.6318069 -95.6310912 0.0007156 + 4.83 0.0004367 83.6779684 -83.6789495 -0.0009811 + 5.00 0.0003658 71.7240551 -71.7238472 0.0002078 + 5.17 0.0001722 59.7700888 -59.7700277 0.0000611 + 5.33 0.0000931 47.8160942 -47.8166665 -0.0005724 + 5.50 0.0001186 35.8620834 -35.8611741 0.0009093 + 5.67 -0.0000464 23.9080584 -23.9092671 -0.0012087 + 5.83 0.0001122 11.9540341 -11.9526395 0.0013947 + 6.00 -0.0000885 -0.0000000 -0.0014563 -0.0014563 diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3_2/Al001+H_bc3.esm1 b/NEB/examples/ESM_example/reference/Al001+H_bc3_2/Al001+H_bc3.esm1 index 1ea92f1fa..ad6528a5a 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3_2/Al001+H_bc3.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3_2/Al001+H_bc3.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 295.8036458 -295.9467828 -0.1431370 - -5.67 -0.0000 359.7484314 -359.9280041 -0.1795727 - -5.50 0.0001 405.4761178 -405.6775560 -0.2014383 - -5.33 0.0001 422.8111816 -423.0231406 -0.2119591 - -5.17 0.0002 422.9149996 -423.1263718 -0.2113722 - -5.00 0.0004 422.7996946 -423.0108778 -0.2111832 - -4.83 0.0004 422.9208529 -423.1332678 -0.2124150 - -4.67 0.0009 422.7987927 -423.0094808 -0.2106880 - -4.50 0.0010 422.9156786 -423.1292543 -0.2135758 - -4.33 0.0017 422.8074113 -423.0184244 -0.2110131 - -4.17 0.0023 422.9010163 -423.1160398 -0.2150235 - -4.00 0.0036 422.8220455 -423.0349456 -0.2129000 - -3.83 0.0052 422.8797673 -423.0972556 -0.2174883 - -3.67 0.0075 422.8371790 -423.0547876 -0.2176087 - -3.50 0.0111 422.8547183 -423.0775084 -0.2227901 - -3.33 0.0163 422.8456875 -423.0732870 -0.2275995 - -3.17 0.0240 422.8262986 -423.0612263 -0.2349277 - -3.00 0.0348 422.8382793 -423.0865178 -0.2482385 - -2.83 0.0513 422.7891930 -423.0515975 -0.2624045 - -2.67 0.0755 422.8010001 -423.0922014 -0.2912014 - -2.50 0.1121 422.7266359 -423.0498719 -0.3232360 - -2.33 0.1656 422.7076310 -423.0901539 -0.3825228 - -2.17 0.2454 422.5983149 -423.0551956 -0.4568807 - -2.00 0.3639 422.5020652 -423.0821661 -0.5801009 - -1.83 0.5379 422.3153464 -423.0650064 -0.7496601 - -1.67 0.7864 422.0600146 -423.0713683 -1.0113538 - -1.50 1.1318 421.6876804 -423.0758918 -1.3882114 - -1.33 1.5999 421.1174594 -423.0613664 -1.9439070 - -1.17 2.2039 420.3383519 -423.0849507 -2.7465988 - -1.00 2.9196 419.1708311 -423.0579390 -3.8871079 - -0.83 3.6620 417.6108641 -423.0817601 -5.4708959 - -0.67 4.3169 415.4345780 -422.9858569 -7.5512790 - -0.50 4.7983 412.6508010 -423.6478670 -10.9970660 - -0.33 5.0926 409.0913857 -424.5575155 -15.4661298 - -0.17 5.2332 404.7831122 -423.6479030 -18.8647908 - 0.00 5.2628 399.6602787 -419.7105371 -20.0502584 - 0.17 5.2126 393.7288776 -412.6046945 -18.8758169 - 0.33 5.0918 387.0192283 -402.5052087 -15.4859804 - 0.50 4.8820 379.4956613 -390.5212355 -11.0255742 - 0.67 4.5555 371.2719583 -378.8755334 -7.6035751 - 0.83 4.1273 362.2972520 -367.8795487 -5.5822967 - 1.00 3.6464 352.7475047 -356.8865098 -4.1390052 - 1.17 3.1706 342.5846547 -345.8008399 -3.2161852 - 1.33 2.6352 331.9827856 -334.4963759 -2.5135903 - 1.50 1.9857 320.9452425 -322.7507107 -1.8054681 - 1.67 1.3793 309.6197886 -310.8108500 -1.1910615 - 1.83 0.9212 298.0828053 -298.8533045 -0.7704992 - 2.00 0.6007 286.3812853 -286.8892537 -0.5079683 - 2.17 0.3918 274.6267647 -274.9541110 -0.3273462 - 2.33 0.2543 262.7545224 -262.9739047 -0.2193822 - 2.50 0.1651 250.9114793 -251.0511389 -0.1396596 - 2.67 0.1067 238.9676664 -239.0636541 -0.0959877 - 2.83 0.0698 227.0817943 -227.1419098 -0.0601154 - 3.00 0.0459 215.1184740 -215.1604350 -0.0419609 - 3.17 0.0303 203.1990072 -203.2253364 -0.0263292 - 3.33 0.0201 191.2466898 -191.2643496 -0.0176598 - 3.50 0.0131 179.2901858 -179.3023582 -0.0121724 - 3.67 0.0089 167.3669042 -167.3734439 -0.0065397 - 3.83 0.0057 155.3696014 -155.3758557 -0.0062543 - 4.00 0.0041 143.4825270 -143.4840763 -0.0015492 - 4.17 0.0025 131.4464062 -131.4500204 -0.0036142 - 4.33 0.0018 119.5921263 -119.5917660 0.0003603 - 4.50 0.0011 107.5272281 -107.5293405 -0.0021124 - 4.67 0.0008 95.6929597 -95.6923076 0.0006521 - 4.83 0.0005 83.6165265 -83.6174596 -0.0009332 - 5.00 0.0003 71.7829995 -71.7828643 0.0001352 - 5.17 0.0003 59.7163162 -59.7162060 0.0001101 - 5.33 0.0000 47.8621185 -47.8627506 -0.0006320 - 5.50 0.0002 54.7428619 -54.7510030 -0.0081412 - 5.67 -0.0001 92.9927728 -93.0270494 -0.0342766 - 5.83 0.0001 152.4620966 -152.5275858 -0.0654892 - 6.00 -0.0001 223.3818984 -223.4890625 -0.1071641 + -5.83 0.0000918 422.9045735 -423.1112819 -0.2067084 + -5.67 -0.0000240 422.9045701 -423.1138810 -0.2093109 + -5.50 0.0001011 422.9045657 -423.1117532 -0.2071875 + -5.33 0.0001253 422.9045479 -423.1132237 -0.2086758 + -5.17 0.0001766 422.9045106 -423.1125407 -0.2080301 + -5.00 0.0003765 422.9044435 -423.1123502 -0.2079067 + -4.83 0.0004319 422.9043221 -423.1133949 -0.2090728 + -4.67 0.0008536 422.9041276 -423.1115396 -0.2074120 + -4.50 0.0010223 422.9038082 -423.1140486 -0.2102404 + -4.33 0.0017293 422.9033225 -423.1110550 -0.2077325 + -4.17 0.0023341 422.9025758 -423.1142758 -0.2117000 + -4.00 0.0036288 422.9014601 -423.1110723 -0.2096122 + -3.83 0.0051441 422.8997875 -423.1139665 -0.2141790 + -3.67 0.0075628 422.8973139 -423.1116281 -0.2143142 + -3.50 0.0110924 422.8936675 -423.1131628 -0.2194953 + -3.33 0.0162718 422.8883005 -423.1126032 -0.2243027 + -3.17 0.0239705 422.8804066 -423.1120528 -0.2316462 + -3.00 0.0348020 422.8688016 -423.1137487 -0.2449472 + -2.83 0.0513021 422.8517885 -423.1109263 -0.2591377 + -2.67 0.0755533 422.8268177 -423.1147472 -0.2879295 + -2.50 0.1121690 422.7901076 -423.1101024 -0.3199948 + -2.33 0.1656944 422.7359960 -423.1152928 -0.3792968 + -2.17 0.2455374 422.6561548 -423.1098519 -0.4536971 + -2.00 0.3640062 422.5381943 -423.1151651 -0.5769708 + -1.83 0.5380392 422.3637381 -423.1103370 -0.7465989 + -1.67 0.7865414 422.1058749 -423.1142759 -1.0084011 + -1.50 1.1320056 421.7262344 -423.1116106 -1.3853762 + -1.33 1.6000524 421.1715327 -423.1127771 -1.9412443 + -1.17 2.2039940 420.3698543 -423.1139623 -2.7441079 + -1.00 2.9194448 419.2289290 -423.1137466 -3.8848176 + -0.83 3.6616478 417.6402176 -423.1089926 -5.4687750 + -0.67 4.3162670 415.4914691 -423.0407424 -7.5492733 + -0.50 4.7973630 412.6834950 -423.6785799 -10.9950849 + -0.33 5.0917215 409.1427054 -424.6067161 -15.4640107 + -0.17 5.2326368 404.8235398 -423.6859721 -18.8624323 + 0.00 5.2633637 399.7038347 -419.7513785 -20.0475437 + 0.17 5.2147018 393.7784830 -412.6513762 -18.8728932 + 0.33 5.0958780 387.0548202 -402.5379548 -15.4831347 + 0.50 4.8879602 379.5513040 -390.5747647 -11.0234607 + 0.67 4.5638933 371.3001968 -378.9033106 -7.6031138 + 0.83 4.1378388 362.3509561 -367.9357172 -5.5847611 + 1.00 3.6574772 352.7682873 -356.9148895 -4.1466022 + 1.17 3.1784589 342.6249527 -345.8490681 -3.2241154 + 1.33 2.6319491 331.9953605 -334.5063040 -2.5109435 + 1.50 1.9740193 320.9640314 -322.7579211 -1.7938897 + 1.67 1.3683392 309.6294150 -310.8106259 -1.1812109 + 1.83 0.9130112 298.0830932 -298.8479326 -0.7648394 + 2.00 0.5952986 286.3950954 -286.8995015 -0.5044061 + 2.17 0.3884399 274.6144281 -274.9396631 -0.3252350 + 2.33 0.2520700 262.7733524 -262.9914598 -0.2181075 + 2.50 0.1637955 250.8930262 -251.0319311 -0.1389049 + 2.67 0.1058282 238.9872216 -239.0827821 -0.0955605 + 2.83 0.0693437 227.0649193 -227.1247617 -0.0598425 + 3.00 0.0455816 215.1318328 -215.1736609 -0.0418281 + 3.17 0.0301291 203.1916539 -203.2178818 -0.0262279 + 3.33 0.0199561 191.2467908 -191.2644102 -0.0176193 + 3.50 0.0130256 179.2988299 -179.3109645 -0.0121346 + 3.67 0.0088667 167.3488346 -167.3553522 -0.0065175 + 3.83 0.0056997 155.3974717 -155.4037187 -0.0062470 + 4.00 0.0040528 143.4452118 -143.4467342 -0.0015224 + 4.17 0.0024525 131.4923346 -131.4959608 -0.0036262 + 4.33 0.0018321 119.5390650 -119.5386685 0.0003965 + 4.50 0.0010620 107.5855200 -107.5876571 -0.0021372 + 4.67 0.0008199 95.6318028 -95.6311093 0.0006935 + 4.83 0.0004788 83.6779630 -83.6789268 -0.0009638 + 5.00 0.0002937 71.7240472 -71.7238722 0.0001750 + 5.17 0.0002397 59.7700843 -59.7700029 0.0000814 + 5.33 0.0000405 47.8160879 -47.8166891 -0.0006012 + 5.50 0.0001549 35.8620791 -35.8611556 0.0009235 + 5.67 -0.0000755 23.9080537 -23.9092801 -0.0012264 + 5.83 0.0001134 11.9540316 -11.9526328 0.0013987 + 6.00 -0.0000876 0.0000000 -0.0014563 -0.0014563 diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3_3/Al001+H_bc3.esm1 b/NEB/examples/ESM_example/reference/Al001+H_bc3_3/Al001+H_bc3.esm1 index 633366a56..60d574ac6 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3_3/Al001+H_bc3.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3_3/Al001+H_bc3.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0000 297.9405243 -297.8592293 0.0812949 - -5.67 0.0000 362.3856323 -362.2881809 0.0974513 - -5.50 0.0001 408.4678814 -408.3550562 0.1128252 - -5.33 0.0000 425.9366245 -425.8203190 0.1163055 - -5.17 0.0003 426.0411965 -425.9241546 0.1170420 - -5.00 0.0002 425.9250431 -425.8080021 0.1170410 - -4.83 0.0006 426.0471011 -425.9310790 0.1160220 - -4.67 0.0007 425.9241317 -425.8066017 0.1175301 - -4.50 0.0012 426.0418977 -425.9270454 0.1148523 - -4.33 0.0016 425.9328111 -425.8155864 0.1172247 - -4.17 0.0025 426.0271234 -425.9137721 0.1133513 - -4.00 0.0038 425.9475270 -425.8321803 0.1153467 - -3.83 0.0054 426.0056536 -425.8949053 0.1107483 - -3.67 0.0081 425.9626465 -425.8521107 0.1105359 - -3.50 0.0117 425.9801865 -425.8750681 0.1051184 - -3.33 0.0175 425.9708287 -425.8706982 0.1001305 - -3.17 0.0255 425.9509012 -425.8587030 0.0921982 - -3.00 0.0373 425.9623334 -425.8840041 0.0783293 - -2.83 0.0545 425.9119230 -425.8490088 0.0629142 - -2.67 0.0806 425.9223917 -425.8897419 0.0326498 - -2.50 0.1188 425.8453691 -425.8472412 -0.0018721 - -2.33 0.1748 425.8232143 -425.8877239 -0.0645096 - -2.17 0.2574 425.7088443 -425.8525478 -0.1437035 - -2.00 0.3793 425.6060959 -425.8797409 -0.2736450 - -1.83 0.5570 425.4102347 -425.8623656 -0.4521310 - -1.67 0.8078 425.1429881 -425.8689249 -0.7259368 - -1.50 1.1544 424.7554800 -425.8732804 -1.1178004 - -1.33 1.6202 424.1665282 -425.8588828 -1.6923546 - -1.17 2.2194 423.3658671 -425.8823905 -2.5165234 - -1.00 2.9236 422.1741672 -425.8553927 -3.6812255 - -0.83 3.6504 420.5898509 -425.8792746 -5.2894237 - -0.67 4.2876 418.3906111 -425.7832220 -7.3926109 - -0.50 4.7629 415.5886176 -426.4454864 -10.8568688 - -0.33 5.0790 412.0157260 -427.3547553 -15.3390294 - -0.17 5.2846 407.6957420 -426.4456767 -18.7499347 - 0.00 5.4242 402.5526059 -422.5075739 -19.9549680 - 0.17 5.5155 396.5757693 -415.4027711 -18.8270018 - 0.33 5.5520 389.7741492 -405.3017283 -15.5275791 - 0.50 5.4781 382.0881379 -393.3269195 -11.2387816 - 0.67 5.2142 373.6117980 -381.6495840 -8.0377860 - 0.83 4.6291 364.2859770 -370.3486436 -6.0626666 - 1.00 3.7262 354.3122297 -358.6360404 -4.3238107 - 1.17 2.7734 343.7134578 -346.6604295 -2.9469716 - 1.33 1.9715 332.7340928 -334.7212012 -1.9871084 - 1.50 1.3630 321.4163510 -322.7535446 -1.3371936 - 1.67 0.9302 309.9046380 -310.8057908 -0.9011529 - 1.83 0.6257 298.2505791 -298.8540936 -0.6035145 - 2.00 0.4172 286.4776655 -286.8886921 -0.4110266 - 2.17 0.2773 274.6807258 -274.9545950 -0.2738692 - 2.33 0.1859 262.7834842 -262.9734757 -0.1899915 - 2.50 0.1250 250.9266519 -251.0515095 -0.1248576 - 2.67 0.0840 238.9747826 -239.0633505 -0.0885679 - 2.83 0.0567 227.0849792 -227.1421372 -0.0571581 - 3.00 0.0385 215.1192796 -215.1602907 -0.0410111 - 3.17 0.0266 203.1989888 -203.2253932 -0.0264044 - 3.33 0.0180 191.2462063 -191.2643815 -0.0181752 - 3.50 0.0125 179.2895736 -179.3022399 -0.0126663 - 3.67 0.0083 167.3665028 -167.3736430 -0.0071402 - 3.83 0.0059 155.3689922 -155.3755845 -0.0065923 - 4.00 0.0039 143.4824799 -143.4844078 -0.0019280 - 4.17 0.0028 131.4458682 -131.4496424 -0.0037742 - 4.33 0.0018 119.5923749 -119.5921746 0.0002002 - 4.50 0.0012 107.5267289 -107.5289180 -0.0021892 - 4.67 0.0009 95.6933766 -95.6927268 0.0006498 - 4.83 0.0005 83.6160658 -83.6170605 -0.0009947 - 5.00 0.0004 71.7834512 -71.7832278 0.0002233 - 5.17 0.0001 59.7159275 -59.7158920 0.0000356 - 5.33 0.0002 47.8624906 -47.8630038 -0.0005132 - 5.50 -0.0000 54.8769099 -54.8710229 0.0058871 - 5.67 0.0001 93.4813903 -93.4642618 0.0171285 - 5.83 -0.0000 153.4510281 -153.4126897 0.0383384 - 6.00 0.0000 224.9448076 -224.8877492 0.0570583 + -5.83 -0.0000454 426.2242919 -426.0795664 0.1447256 + -5.67 0.0000570 426.2242888 -426.0820796 0.1422092 + -5.50 0.0000581 426.2242791 -426.0800021 0.1442770 + -5.33 0.0000973 426.2242599 -426.0814621 0.1427977 + -5.17 0.0002393 426.2242238 -426.0807493 0.1434746 + -5.00 0.0002521 426.2241541 -426.0806257 0.1435284 + -4.83 0.0005903 426.2240396 -426.0815730 0.1424666 + -4.67 0.0006933 426.2238400 -426.0798362 0.1440038 + -4.50 0.0012370 426.2235260 -426.0822172 0.1413089 + -4.33 0.0016209 426.2230271 -426.0793488 0.1436783 + -4.17 0.0026123 426.2222696 -426.0824595 0.1398101 + -4.00 0.0037392 426.2211120 -426.0793397 0.1417722 + -3.83 0.0055500 426.2193714 -426.0821854 0.1371859 + -3.67 0.0080875 426.2167716 -426.0798544 0.1369172 + -3.50 0.0118798 426.2129166 -426.0814250 0.1314916 + -3.33 0.0176570 426.2072146 -426.0807880 0.1264265 + -3.17 0.0256676 426.1987801 -426.0803507 0.1184294 + -3.00 0.0376296 426.1863596 -426.0819073 0.1044522 + -2.83 0.0548848 426.1681080 -426.0792378 0.0888702 + -2.67 0.0811882 426.1413266 -426.0829068 0.0584197 + -2.50 0.1194343 426.1019541 -426.0783971 0.0235569 + -2.33 0.1758164 426.0440454 -426.0834847 -0.0394393 + -2.17 0.2584769 425.9588609 -426.0781007 -0.1192398 + -2.00 0.3808178 425.8335570 -426.0834137 -0.2498568 + -1.83 0.5585067 425.6491845 -426.0785224 -0.4293380 + -1.67 0.8094990 425.3782843 -426.0825893 -0.7043050 + -1.50 1.1559289 424.9821045 -426.0797358 -1.0976312 + -1.33 1.6215124 424.4072465 -426.0811397 -1.6738932 + -1.17 2.2200244 423.5821524 -426.0820557 -2.4999033 + -1.00 2.9232560 422.4154519 -426.0821173 -3.6666654 + -0.83 3.6493379 420.8004236 -426.0771078 -5.2766842 + -0.67 4.2863136 418.6272804 -426.0090558 -7.3817754 + -0.50 4.7638806 415.7993155 -426.6467932 -10.8474777 + -0.33 5.0840732 412.2432984 -427.5748841 -15.3315857 + -0.17 5.2972534 407.9094693 -426.6543878 -18.7449185 + 0.00 5.4469366 402.7645944 -422.7192694 -19.9546750 + 0.17 5.5532055 396.7854774 -415.6201731 -18.8346956 + 0.33 5.6030738 389.9559724 -405.5056268 -15.5496544 + 0.50 5.5357959 382.2692493 -393.5536253 -11.2843760 + 0.67 5.2538301 373.7367948 -381.8118113 -8.0750165 + 0.83 4.6115748 364.4039139 -370.4442336 -6.0403196 + 1.00 3.6708300 354.3682875 -358.6307388 -4.2624513 + 1.17 2.7207452 343.7700675 -346.6696185 -2.8995510 + 1.33 1.9306450 332.7527519 -334.7130074 -1.9602555 + 1.50 1.3360502 321.4370186 -322.7577248 -1.3207061 + 1.67 0.9127170 309.9143228 -310.8063624 -0.8920396 + 1.83 0.6143787 298.2501687 -298.8485022 -0.5983335 + 2.00 0.4102865 286.4906495 -286.8991082 -0.4084587 + 2.17 0.2731978 274.6674052 -274.9400078 -0.2726026 + 2.33 0.1837660 262.8016786 -262.9911515 -0.1894729 + 2.50 0.1235843 250.9074254 -251.0321971 -0.1247717 + 2.67 0.0834201 238.9939745 -239.0825658 -0.0885913 + 2.83 0.0562292 227.0675776 -227.1249237 -0.0573461 + 3.00 0.0384176 215.1324421 -215.1735546 -0.0411125 + 3.17 0.0264900 203.1913447 -203.2179346 -0.0265899 + 3.33 0.0180595 191.2461446 -191.2644055 -0.0182610 + 3.50 0.0124447 179.2981390 -179.3109288 -0.0127898 + 3.67 0.0083196 167.3482100 -167.3554187 -0.0072087 + 3.83 0.0059542 155.3969802 -155.4036320 -0.0066517 + 4.00 0.0039166 143.4448374 -143.4468305 -0.0019931 + 4.17 0.0028384 131.4920788 -131.4958653 -0.0037865 + 4.33 0.0017730 119.5388880 -119.5387543 0.0001337 + 4.50 0.0013184 107.5854153 -107.5875884 -0.0021730 + 4.67 0.0008506 95.6317423 -95.6311560 0.0005863 + 4.83 0.0005687 83.6779360 -83.6789050 -0.0009690 + 5.00 0.0004039 71.7240408 -71.7238688 0.0001719 + 5.17 0.0001701 59.7700856 -59.7700296 0.0000560 + 5.33 0.0002219 47.8160989 -47.8166431 -0.0005442 + 5.50 -0.0000068 35.8620841 -35.8612157 0.0008684 + 5.67 0.0001273 23.9080631 -23.9092124 -0.0011493 + 5.83 -0.0000718 11.9540295 -11.9527013 0.0013282 + 6.00 0.0000790 -0.0000000 -0.0013936 -0.0013936 diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3_4/Al001+H_bc3.esm1 b/NEB/examples/ESM_example/reference/Al001+H_bc3_4/Al001+H_bc3.esm1 index d6cb98f84..3c66b636f 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3_4/Al001+H_bc3.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3_4/Al001+H_bc3.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 295.8024212 -295.9471965 -0.1447752 - -5.67 -0.0000 359.7469201 -359.9285147 -0.1815946 - -5.50 0.0001 405.4744033 -405.6781352 -0.2037318 - -5.33 0.0001 422.8093905 -423.0237458 -0.2143553 - -5.17 0.0002 422.9132081 -423.1269769 -0.2137689 - -5.00 0.0004 422.7979036 -423.0114829 -0.2135793 - -4.83 0.0004 422.9190613 -423.1338730 -0.2148117 - -4.67 0.0009 422.7970017 -423.0100858 -0.2130841 - -4.50 0.0010 422.9138870 -423.1298595 -0.2159725 - -4.33 0.0017 422.8056202 -423.0190295 -0.2134092 - -4.17 0.0023 422.8992248 -423.1166450 -0.2174202 - -4.00 0.0036 422.8202543 -423.0355506 -0.2152963 - -3.83 0.0052 422.8779758 -423.0978608 -0.2198851 - -3.67 0.0075 422.8353875 -423.0553927 -0.2200052 - -3.50 0.0111 422.8529265 -423.0781136 -0.2251871 - -3.33 0.0163 422.8438955 -423.0738921 -0.2299966 - -3.17 0.0240 422.8245064 -423.0618315 -0.2373251 - -3.00 0.0348 422.8364868 -423.0871229 -0.2506361 - -2.83 0.0513 422.7874007 -423.0522026 -0.2648019 - -2.67 0.0755 422.7992080 -423.0928066 -0.2935986 - -2.50 0.1121 422.7248454 -423.0504770 -0.3256316 - -2.33 0.1656 422.7058431 -423.0907591 -0.3849160 - -2.17 0.2454 422.5965320 -423.0558006 -0.4592686 - -2.00 0.3639 422.5002903 -423.0827713 -0.5824810 - -1.83 0.5378 422.3135843 -423.0656115 -0.7520272 - -1.67 0.7863 422.0582714 -423.0719735 -1.0137022 - -1.50 1.1317 421.6859644 -423.0764969 -1.3905325 - -1.33 1.5998 421.1157816 -423.0619716 -1.9461899 - -1.17 2.2038 420.3367264 -423.0855559 -2.7488295 - -1.00 2.9194 419.1692761 -423.0585440 -3.8892679 - -0.83 3.6619 417.6094010 -423.0823653 -5.4729643 - -0.67 4.3168 415.4332312 -422.9864619 -7.5532307 - -0.50 4.7982 412.6495953 -423.6484723 -10.9988770 - -0.33 5.0925 409.0903442 -424.5581205 -15.4677762 - -0.17 5.2331 404.7822516 -423.6485083 -18.8662567 - 0.00 5.2628 399.6596065 -419.7111421 -20.0515356 - 0.17 5.2127 393.7283887 -412.6052997 -18.8769110 - 0.33 5.0920 387.0189048 -402.5058138 -15.4869090 - 0.50 4.8822 379.4954744 -390.5218405 -11.0263661 - 0.67 4.5557 371.2718715 -378.8761388 -7.6042673 - 0.83 4.1276 362.2972254 -367.8801536 -5.5829282 - 1.00 3.6466 352.7474981 -356.8871242 -4.1396261 - 1.17 3.1707 342.5846342 -345.8013729 -3.2167387 - 1.33 2.6352 331.9827304 -334.4966520 -2.5139216 - 1.50 1.9856 320.9451569 -322.7507543 -1.8055973 - 1.67 1.3792 309.6196927 -310.8108408 -1.1911481 - 1.83 0.9212 298.0827163 -298.8533057 -0.7705894 - 2.00 0.6006 286.3812122 -286.8892530 -0.5080408 - 2.17 0.3918 274.6267095 -274.9541114 -0.3274019 - 2.33 0.2543 262.7544833 -262.9739045 -0.2194212 - 2.50 0.1652 250.9114526 -251.0511389 -0.1396863 - 2.67 0.1067 238.9676492 -239.0636541 -0.0960049 - 2.83 0.0698 227.0817834 -227.1419097 -0.0601263 - 3.00 0.0459 215.1184673 -215.1604351 -0.0419678 - 3.17 0.0303 203.1990031 -203.2253363 -0.0263332 - 3.33 0.0201 191.2466873 -191.2643497 -0.0176624 - 3.50 0.0131 179.2901844 -179.3023581 -0.0121737 - 3.67 0.0089 167.3669032 -167.3734440 -0.0065408 - 3.83 0.0057 155.3696009 -155.3758556 -0.0062547 - 4.00 0.0041 143.4825264 -143.4840764 -0.0015499 - 4.17 0.0025 131.4464060 -131.4500203 -0.0036143 - 4.33 0.0018 119.5921258 -119.5917661 0.0003597 - 4.50 0.0011 107.5272281 -107.5293405 -0.0021123 - 4.67 0.0008 95.6929593 -95.6923077 0.0006516 - 4.83 0.0005 83.6165266 -83.6174596 -0.0009330 - 5.00 0.0003 71.7829992 -71.7828643 0.0001349 - 5.17 0.0003 59.7163164 -59.7162060 0.0001103 - 5.33 0.0000 47.8621183 -47.8627506 -0.0006323 - 5.50 0.0002 54.7427851 -54.7510290 -0.0082439 - 5.67 -0.0001 92.9924929 -93.0271440 -0.0346511 - 5.83 0.0001 152.4615299 -152.5277773 -0.0662474 - 6.00 -0.0001 223.3810028 -223.4893651 -0.1083623 + -5.83 0.0000919 422.9052156 -423.1116923 -0.2064767 + -5.67 -0.0000241 422.9052122 -423.1142915 -0.2090793 + -5.50 0.0001012 422.9052077 -423.1121636 -0.2069559 + -5.33 0.0001252 422.9051900 -423.1136343 -0.2084443 + -5.17 0.0001767 422.9051526 -423.1129511 -0.2077985 + -5.00 0.0003764 422.9050856 -423.1127607 -0.2076752 + -4.83 0.0004320 422.9049642 -423.1138054 -0.2088412 + -4.67 0.0008535 422.9047697 -423.1119501 -0.2071804 + -4.50 0.0010224 422.9044503 -423.1144591 -0.2100088 + -4.33 0.0017294 422.9039646 -423.1114655 -0.2075009 + -4.17 0.0023342 422.9032179 -423.1146863 -0.2114684 + -4.00 0.0036290 422.9021022 -423.1114828 -0.2093805 + -3.83 0.0051442 422.9004296 -423.1143771 -0.2139475 + -3.67 0.0075632 422.8979559 -423.1120385 -0.2140826 + -3.50 0.0110925 422.8943094 -423.1135733 -0.2192639 + -3.33 0.0162722 422.8889423 -423.1130137 -0.2240714 + -3.17 0.0239707 422.8810482 -423.1124633 -0.2314151 + -3.00 0.0348023 422.8694430 -423.1141592 -0.2447162 + -2.83 0.0513024 422.8524297 -423.1113367 -0.2589070 + -2.67 0.0755536 422.8274586 -423.1151577 -0.2876991 + -2.50 0.1121695 422.7907482 -423.1105129 -0.3197647 + -2.33 0.1656947 422.7366362 -423.1157033 -0.3790671 + -2.17 0.2455381 422.6567946 -423.1102623 -0.4534678 + -2.00 0.3640069 422.5388335 -423.1155757 -0.5767422 + -1.83 0.5380411 422.3643766 -423.1107474 -0.7463708 + -1.67 0.7865443 422.1065124 -423.1146865 -1.0081741 + -1.50 1.1320102 421.7268704 -423.1120210 -1.3851506 + -1.33 1.6000583 421.1721667 -423.1131876 -1.9410209 + -1.17 2.2040016 420.3704852 -423.1143727 -2.7438876 + -1.00 2.9194536 419.2295556 -423.1141571 -3.8846015 + -0.83 3.6616573 417.6408386 -423.1094031 -5.4685645 + -0.67 4.3162766 415.4920831 -423.0411528 -7.5490697 + -0.50 4.7973721 412.6841005 -423.6789905 -10.9948899 + -0.33 5.0917312 409.1433011 -424.6071265 -15.4638254 + -0.17 5.2326480 404.8241241 -423.6863827 -18.8622586 + 0.00 5.2633820 399.7044059 -419.7517888 -20.0473829 + 0.17 5.2147302 393.7790381 -412.6517868 -18.8727487 + 0.33 5.0959197 387.0553548 -402.5383652 -15.4830104 + 0.50 4.8880141 379.5518119 -390.5751751 -11.0233633 + 0.67 4.5639649 371.3006696 -378.9037212 -7.6030516 + 0.83 4.1379250 362.3513828 -367.9361278 -5.5847450 + 1.00 3.6575662 352.7686549 -356.9153059 -4.1466511 + 1.17 3.1785141 342.6252479 -345.8494241 -3.2241762 + 1.33 2.6318960 331.9955760 -334.5064823 -2.5109063 + 1.50 1.9738907 320.9641749 -322.7579465 -1.7937717 + 1.67 1.3682230 309.6295050 -310.8106199 -1.1811149 + 1.83 0.9129246 298.0831472 -298.8479335 -0.7647863 + 2.00 0.5952419 286.3951268 -286.8995010 -0.5043742 + 2.17 0.3884040 274.6144457 -274.9396634 -0.3252177 + 2.33 0.2520469 262.7733617 -262.9914597 -0.2180980 + 2.50 0.1637819 250.8930310 -251.0319311 -0.1389001 + 2.67 0.1058202 238.9872239 -239.0827821 -0.0955582 + 2.83 0.0693398 227.0649203 -227.1247617 -0.0598413 + 3.00 0.0455791 215.1318332 -215.1736610 -0.0418278 + 3.17 0.0301283 203.1916541 -203.2178817 -0.0262276 + 3.33 0.0199555 191.2467910 -191.2644103 -0.0176193 + 3.50 0.0130257 179.2988301 -179.3109644 -0.0121344 + 3.67 0.0088666 167.3488348 -167.3553523 -0.0065174 + 3.83 0.0056999 155.3974719 -155.4037187 -0.0062468 + 4.00 0.0040529 143.4452120 -143.4467342 -0.0015222 + 4.17 0.0024525 131.4923348 -131.4959608 -0.0036260 + 4.33 0.0018322 119.5390651 -119.5386685 0.0003966 + 4.50 0.0010618 107.5855201 -107.5876572 -0.0021371 + 4.67 0.0008200 95.6318029 -95.6311093 0.0006937 + 4.83 0.0004787 83.6779631 -83.6789269 -0.0009638 + 5.00 0.0002938 71.7240473 -71.7238721 0.0001751 + 5.17 0.0002395 59.7700844 -59.7700029 0.0000814 + 5.33 0.0000406 47.8160879 -47.8166891 -0.0006011 + 5.50 0.0001548 35.8620792 -35.8611557 0.0009235 + 5.67 -0.0000755 23.9080537 -23.9092801 -0.0012263 + 5.83 0.0001134 11.9540316 -11.9526328 0.0013987 + 6.00 -0.0000877 0.0000000 -0.0014563 -0.0014563 diff --git a/NEB/examples/ESM_example/reference/Al001+H_bc3_5/Al001+H_bc3.esm1 b/NEB/examples/ESM_example/reference/Al001+H_bc3_5/Al001+H_bc3.esm1 index 9f125a89d..f03b53eb4 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_bc3_5/Al001+H_bc3.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_bc3_5/Al001+H_bc3.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 294.3550531 -294.7111044 -0.3560513 - -5.67 -0.0000 357.9606609 -358.4030325 -0.4423716 - -5.50 0.0002 403.4479804 -403.9475179 -0.4995376 - -5.33 0.0001 420.6924052 -421.2158412 -0.5234360 - -5.17 0.0003 420.7957003 -421.3185904 -0.5228901 - -5.00 0.0004 420.6809451 -421.2036295 -0.5226844 - -4.83 0.0005 420.8014762 -421.3254622 -0.5239861 - -4.67 0.0009 420.6799977 -421.2022296 -0.5222319 - -4.50 0.0011 420.7962559 -421.3214771 -0.5252212 - -4.33 0.0018 420.6884950 -421.2111223 -0.5226273 - -4.17 0.0024 420.7815662 -421.3083320 -0.5267657 - -4.00 0.0037 420.7029445 -421.2275609 -0.5246164 - -3.83 0.0051 420.7602906 -421.2896376 -0.5293470 - -3.67 0.0076 420.7178561 -421.2473117 -0.5294556 - -3.50 0.0109 420.7352160 -421.2699772 -0.5347612 - -3.33 0.0161 420.7261806 -421.2657341 -0.5395535 - -3.17 0.0235 420.7068355 -421.2537582 -0.5469227 - -3.00 0.0341 420.7187739 -421.2789189 -0.5601449 - -2.83 0.0500 420.6700293 -421.2441565 -0.5741272 - -2.67 0.0737 420.6820356 -421.2845946 -0.6025590 - -2.50 0.1093 420.6085348 -421.2424207 -0.6338860 - -2.33 0.1615 420.5904530 -421.2825728 -0.6921198 - -2.17 0.2396 420.4830306 -421.2477065 -0.7646759 - -2.00 0.3559 420.3893027 -421.2746306 -0.8853279 - -1.83 0.5279 420.2065055 -421.2574688 -1.0509634 - -1.67 0.7741 419.9565317 -421.2638795 -1.3073478 - -1.50 1.1180 419.5914166 -421.2683143 -1.6768977 - -1.33 1.5860 419.0306160 -421.2539069 -2.2232908 - -1.17 2.1935 418.2628367 -421.2773577 -3.0145211 - -1.00 2.9170 417.1084236 -421.2504791 -4.1420555 - -0.83 3.6726 415.5616165 -421.2741839 -5.7125674 - -0.67 4.3447 413.3971027 -421.1783643 -7.7812615 - -0.50 4.8426 410.6205848 -421.8403376 -11.2197528 - -0.33 5.1435 407.0619836 -422.7499649 -15.6879813 - -0.17 5.2678 402.7468636 -421.8404392 -19.0935757 - 0.00 5.2507 397.6123598 -417.9029168 -20.2905570 - 0.17 5.1277 391.6714901 -410.7973017 -19.1258116 - 0.33 4.9298 384.9653437 -400.6975158 -15.7321721 - 0.50 4.6546 377.4701106 -388.7139259 -11.2438153 - 0.67 4.2709 369.3092377 -377.0677104 -7.7584728 - 0.83 3.7778 360.4413681 -366.0725296 -5.6311615 - 1.00 3.2446 351.0515899 -355.0720080 -4.0204181 - 1.17 2.7765 341.1098412 -344.0107619 -2.9009208 - 1.33 2.4203 330.7870281 -333.0042097 -2.2171816 - 1.50 2.1577 320.0586796 -321.9255276 -1.8668481 - 1.67 1.8436 309.0172653 -310.5949106 -1.5776454 - 1.83 1.3896 297.6971718 -298.8534155 -1.1562438 - 2.00 0.9480 286.1423607 -286.8933186 -0.7509580 - 2.17 0.6201 274.4810464 -274.9538100 -0.4727636 - 2.33 0.3966 262.6668624 -262.9740602 -0.3071978 - 2.50 0.2555 250.8592811 -251.0509960 -0.1917149 - 2.67 0.1629 238.9372311 -239.0638009 -0.1265698 - 2.83 0.1036 227.0639760 -227.1417645 -0.0777885 - 3.00 0.0654 215.1083301 -215.1605676 -0.0522375 - 3.17 0.0422 203.1931961 -203.2252283 -0.0320321 - 3.33 0.0272 191.2435128 -191.2644222 -0.0209094 - 3.50 0.0173 179.2885115 -179.3023302 -0.0138187 - 3.67 0.0111 167.3659189 -167.3734208 -0.0075019 - 3.83 0.0070 155.3692823 -155.3759331 -0.0066508 - 4.00 0.0048 143.4821399 -143.4839445 -0.0018047 - 4.17 0.0029 131.4465465 -131.4502028 -0.0036563 - 4.33 0.0021 119.5918402 -119.5915397 0.0003005 - 4.50 0.0011 107.5275135 -107.5296008 -0.0020874 - 4.67 0.0009 95.6926653 -95.6920253 0.0006399 - 4.83 0.0004 83.6168446 -83.6177501 -0.0009055 - 5.00 0.0004 71.7827144 -71.7825802 0.0001342 - 5.17 0.0002 59.7165976 -59.7164692 0.0001284 - 5.33 0.0001 47.8618911 -47.8625220 -0.0006308 - 5.50 0.0001 54.6520066 -54.6735181 -0.0215115 - 5.67 -0.0000 92.6615572 -92.7444974 -0.0829402 - 5.83 0.0001 151.7917084 -151.9557379 -0.1640296 - 6.00 -0.0001 222.3224080 -222.5853016 -0.2628936 + -5.83 0.0001296 420.7411332 -421.2621260 -0.5209928 + -5.67 -0.0000476 420.7411229 -421.2647432 -0.5236204 + -5.50 0.0001683 420.7411120 -421.2625876 -0.5214756 + -5.33 0.0000934 420.7410814 -421.2640929 -0.5230115 + -5.17 0.0002562 420.7410318 -421.2633715 -0.5223397 + -5.00 0.0003544 420.7409446 -421.2632194 -0.5222748 + -4.83 0.0005105 420.7408024 -421.2642292 -0.5234268 + -4.67 0.0008623 420.7405786 -421.2624022 -0.5218236 + -4.50 0.0010833 420.7402259 -421.2648922 -0.5246663 + -4.33 0.0017681 420.7396991 -421.2619066 -0.5222075 + -4.17 0.0023635 420.7389052 -421.2651311 -0.5262259 + -4.00 0.0036985 420.7377367 -421.2619124 -0.5241757 + -3.83 0.0051183 420.7360031 -421.2648320 -0.5288289 + -3.67 0.0075671 420.7334698 -421.2624601 -0.5289904 + -3.50 0.0109125 420.7297671 -421.2640334 -0.5342662 + -3.33 0.0160945 420.7243675 -421.2634337 -0.5390662 + -3.17 0.0234833 420.7164737 -421.2629213 -0.5464477 + -3.00 0.0340600 420.7049413 -421.2645849 -0.5596436 + -2.83 0.0499921 420.6881199 -421.2617857 -0.5736659 + -2.67 0.0736550 420.6635406 -421.2655951 -0.6020544 + -2.50 0.1093462 420.6275178 -421.2609484 -0.6334306 + -2.33 0.1614968 420.5745321 -421.2661548 -0.6916228 + -2.17 0.2396024 420.4964642 -421.2606842 -0.7642200 + -2.00 0.3559417 420.3811927 -421.2660391 -0.8848465 + -1.83 0.5279209 420.2106587 -421.2611603 -1.0505016 + -1.67 0.7740561 419.9582747 -421.2651551 -1.3068805 + -1.50 1.1179244 419.5860154 -421.2624334 -1.6764180 + -1.33 1.5858969 419.0408360 -421.2636514 -2.2228154 + -1.17 2.1934666 418.2507996 -421.2647955 -3.0139959 + -1.00 2.9169291 417.1230751 -421.2646052 -4.1415300 + -0.83 3.6725640 415.5478787 -421.2598466 -5.7119680 + -0.67 4.3447085 413.4109180 -421.1915757 -7.7806577 + -0.50 4.8427038 410.6103776 -421.8294625 -11.2190850 + -0.33 5.1436089 407.0702020 -422.7575183 -15.6873163 + -0.17 5.2678863 402.7439984 -421.8368878 -19.0928893 + 0.00 5.2507912 397.6122582 -417.9021459 -20.2898877 + 0.17 5.1278004 391.6771521 -410.8023295 -19.1251774 + 0.33 4.9298807 384.9571080 -400.6886770 -15.7315690 + 0.50 4.6547208 377.4824868 -388.7257846 -11.2432978 + 0.67 4.2709944 369.2959076 -377.0539045 -7.7579969 + 0.83 3.7777885 360.4562157 -366.0870154 -5.6307997 + 1.00 3.2445865 351.0380983 -355.0582010 -4.0201027 + 1.17 2.7764597 341.1218368 -344.0225533 -2.9007165 + 1.33 2.4202625 330.7786135 -332.9956351 -2.2170216 + 1.50 2.1576412 320.0631617 -321.9299259 -1.8667643 + 1.67 1.8434794 309.0177183 -310.5953159 -1.5775976 + 1.83 1.3895514 297.6917612 -298.8479793 -1.1562181 + 2.00 0.9479589 286.1526094 -286.9035741 -0.7509647 + 2.17 0.6200270 274.4666452 -274.9393942 -0.4727491 + 2.33 0.3965821 262.6843313 -262.9915558 -0.3072246 + 2.50 0.2555339 250.8401669 -251.0318650 -0.1916981 + 2.67 0.1629084 238.9562456 -239.0828450 -0.1265994 + 2.83 0.1036096 227.0469258 -227.1246974 -0.0777717 + 3.00 0.0653538 215.1214678 -215.1737256 -0.0522578 + 3.17 0.0422143 203.1857957 -203.2178193 -0.0320235 + 3.33 0.0271614 191.2435564 -191.2644678 -0.0209114 + 3.50 0.0173509 179.2970869 -179.3109143 -0.0138274 + 3.67 0.0111341 167.3479125 -167.3553930 -0.0074805 + 3.83 0.0070432 155.3970063 -155.4036886 -0.0066823 + 4.00 0.0048274 143.4449939 -143.4467531 -0.0017591 + 4.17 0.0028744 131.4922426 -131.4959530 -0.0037104 + 4.33 0.0020673 119.5390318 -119.5386661 0.0003657 + 4.50 0.0010975 107.5855106 -107.5876683 -0.0021577 + 4.67 0.0009293 95.6318069 -95.6310912 0.0007157 + 4.83 0.0004369 83.6779685 -83.6789495 -0.0009810 + 5.00 0.0003659 71.7240551 -71.7238472 0.0002079 + 5.17 0.0001722 59.7700889 -59.7700277 0.0000611 + 5.33 0.0000931 47.8160942 -47.8166665 -0.0005723 + 5.50 0.0001186 35.8620835 -35.8611741 0.0009094 + 5.67 -0.0000464 23.9080584 -23.9092671 -0.0012087 + 5.83 0.0001121 11.9540341 -11.9526395 0.0013947 + 6.00 -0.0000886 -0.0000000 -0.0014563 -0.0014563 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0.axsf b/NEB/examples/ESM_example/reference/Al001+H_fcp0.axsf index b4e01a823..e13977999 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0.axsf +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0.axsf @@ -6,36 +6,36 @@ 0.0000000000 0.0000000000 12.0000047284 PRIMCOORD 1 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 0.0000000000 -0.0007259365 + H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0007270471 PRIMCOORD 2 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 0.7444044775 0.7444044775 1.3127448453 0.0000000000 0.0000000000 0.0001756726 + H 0.7491439021 0.7491439021 1.3123545150 0.0000000000 0.0000000000 -0.0005713739 PRIMCOORD 3 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 1.4316503343 1.4316503343 0.7961235849 -0.0000000000 -0.0000000000 -0.0006632545 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 +Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 + H 1.4318216933 1.4318216933 0.7878365250 0.0000000000 0.0000000000 -0.0005653021 PRIMCOORD 4 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 - H 2.1190845672 2.1190845672 1.3125352566 -0.0000000000 -0.0000000000 0.0002015208 + H 2.1141428334 2.1141428334 1.3123590477 -0.0000000000 -0.0000000000 -0.0005891077 PRIMCOORD 5 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 +Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 - H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 0.0000000000 -0.0007219900 + H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 -0.0000000000 -0.0007039130 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0.crd b/NEB/examples/ESM_example/reference/Al001+H_fcp0.crd index ce737bd9b..e3b1f7b8f 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0.crd +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0.crd @@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr) Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 1.4067205946 1.4067205946 2.4807282399 + H 1.4156768091 1.4156768091 2.4799906227 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 2.7054270499 2.7054270499 1.5044555434 + H 2.7057508715 2.7057508715 1.4887952698 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 4.0044894844 4.0044894844 2.4803321747 + H 3.9951509609 3.9951509609 2.4799991883 LAST_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0.dat b/NEB/examples/ESM_example/reference/Al001+H_fcp0.dat index b22fa1bba..185521dd9 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0.dat +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0.dat @@ -1,5 +1,5 @@ - 0.0000000000 0.0000000000 0.0197537372 - 0.2503950203 -0.0681844657 0.0109318496 - 0.4999830989 0.0249270228 0.0180481589 - 0.7496022221 -0.0681926714 0.0112793606 - 1.0000000000 -0.0000014759 0.0196463465 + 0.0000000000 0.0000000000 0.0197839588 + 0.2513725997 -0.0686393721 0.0425246825 + 0.5000249635 -0.0671362775 0.0153985426 + 0.7485775241 -0.0685965236 0.0447888399 + 1.0000000000 0.0000010281 0.0191544473 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0.in b/NEB/examples/ESM_example/reference/Al001+H_fcp0.in index 737f07d5f..61463736b 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0.in +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0.in @@ -13,8 +13,8 @@ END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = 'Al001+H_fcp0' - outdir = '/home/pietro/espresso-svn/tempdir/', - pseudo_dir = '/home/pietro/espresso-svn/pseudo/', + outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/', + pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/', / &SYSTEM ibrav = 0, diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0.int b/NEB/examples/ESM_example/reference/Al001+H_fcp0.int index 03b105da3..e5f451ecf 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0.int +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0.int @@ -1,251 +1,251 @@ 0.0000000000 0.0000000000 - 0.0040000000 -0.0000521749 - 0.0080000000 -0.0002064415 - 0.0120000000 -0.0004594124 - 0.0160000000 -0.0008077007 - 0.0200000000 -0.0012479189 - 0.0240000000 -0.0017766799 - 0.0280000000 -0.0023905965 - 0.0320000000 -0.0030862815 - 0.0360000000 -0.0038603476 - 0.0400000000 -0.0047094076 - 0.0440000000 -0.0056300744 - 0.0480000000 -0.0066189607 - 0.0520000000 -0.0076726792 - 0.0560000000 -0.0087878428 - 0.0600000000 -0.0099610643 - 0.0640000000 -0.0111889564 - 0.0680000000 -0.0124681320 - 0.0720000000 -0.0137952037 - 0.0760000000 -0.0151667845 - 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b/NEB/examples/ESM_example/reference/Al001+H_fcp0.out index 4ff091e0a..3e64322ee 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0.out +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0.out @@ -1,5 +1,5 @@ - Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 14:13:31 + Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 20: 2:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -8,8 +8,9 @@ in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote - Parallel version (MPI), running on 4 processors - R & G space division: proc/nbgrp/npool/nimage = 4 + Parallel version (MPI & OpenMP), running on 2 processor cores + Number of MPI processes: 1 + Threads/MPI process: 2 parsing_file_name: Al001+H_fcp0.in Reading input from pw_1.in @@ -38,818 +39,1301 @@ ------------------------------ iteration 1 ------------------------------ tcpu = 0.1 self-consistency for image 1 - tcpu = 20.9 self-consistency for image 2 + 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 = 37.0 self-consistency for image 3 + tcpu = 29.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 51.5 self-consistency for image 4 + tcpu = 42.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 68.3 self-consistency for image 5 + tcpu = 59.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.538554 eV - activation energy (<-) = 0.538556 eV + activation energy (->) = 0.538553 eV + activation energy (<-) = 0.538552 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.1734632 1.154575 F - 3 -688.7735691 1.066059 F - 4 -689.1734668 1.156949 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.1734677 1.156662 F + 3 -688.7735726 1.066850 F + 4 -689.1734713 1.156602 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.460270 -0.063677 0.000000 - 3 -4.466038 -0.057909 0.000000 - 4 -4.462958 -0.060989 0.000000 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.463254 -0.060693 0.000000 + 3 -4.464196 -0.059751 0.000000 + 4 -4.461806 -0.062141 0.000000 + 5 -4.504008 -0.019939 0.000000 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 2 ------------------------------ - tcpu = 80.8 self-consistency for image 2 + tcpu = 71.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 86.4 self-consistency for image 3 + tcpu = 77.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 91.3 self-consistency for image 4 + tcpu = 82.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.527118 eV - activation energy (<-) = 0.527120 eV + activation energy (->) = 0.527108 eV + activation energy (<-) = 0.527107 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.1868098 1.131700 F - 3 -688.7850052 1.059671 F - 4 -689.1868361 1.129825 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.1868324 1.129923 F + 3 -688.7850175 1.059768 F + 4 -689.1868338 1.130622 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.460313 -0.063634 0.000468 - 3 -4.465675 -0.058272 0.000426 - 4 -4.460841 -0.063106 0.000448 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.460724 -0.063223 0.000446 + 3 -4.465752 -0.058195 0.000439 + 4 -4.460489 -0.063458 0.000457 + 5 -4.504008 -0.019939 0.000000 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 3 ------------------------------ - tcpu = 97.0 self-consistency for image 2 + tcpu = 87.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 109.3 self-consistency for image 3 + tcpu = 99.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 122.9 self-consistency for image 4 + tcpu = 111.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.353710 eV - activation energy (<-) = 0.353712 eV + activation energy (->) = 0.353652 eV + activation energy (<-) = 0.353651 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3472520 0.518965 F - 3 -688.9584134 0.907802 F - 4 -689.3471077 0.516571 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3471480 0.517495 F + 3 -688.9584734 0.909497 F + 4 -689.3472097 0.517224 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.385217 -0.138730 0.002390 - 3 -4.305897 -0.218050 -0.001335 - 4 -4.300561 -0.223386 -0.001458 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.298270 -0.225677 -0.001464 + 3 -4.386657 -0.137290 0.002197 + 4 -4.298518 -0.225429 -0.001460 + 5 -4.504008 -0.019939 0.000000 path length = 7.726 bohr inter-image distance = 1.932 bohr ------------------------------ iteration 4 ------------------------------ - tcpu = 134.7 self-consistency for image 2 + tcpu = 123.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 144.7 self-consistency for image 3 + tcpu = 136.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 156.1 self-consistency for image 4 + tcpu = 148.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.207125 eV - activation energy (<-) = 0.207126 eV + activation energy (->) = 0.207002 eV + activation energy (<-) = 0.207001 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3563321 0.494987 F - 3 -689.1049986 0.713756 F - 4 -689.3566502 0.494048 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3565780 0.495213 F + 3 -689.1051230 0.715194 F + 4 -689.3564616 0.496094 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.205753 -0.318194 -0.001161 - 3 -4.267686 -0.256261 0.001068 - 4 -4.271307 -0.252640 0.001199 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.270652 -0.253295 0.001189 + 3 -4.223597 -0.300350 -0.000854 + 4 -4.270506 -0.253441 0.001208 + 5 -4.504008 -0.019939 0.000000 path length = 7.919 bohr inter-image distance = 1.980 bohr ------------------------------ iteration 5 ------------------------------ - tcpu = 170.8 self-consistency for image 2 + tcpu = 161.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 178.5 self-consistency for image 3 + tcpu = 168.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 186.5 self-consistency for image 4 + tcpu = 176.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.223709 eV - activation energy (<-) = 0.223711 eV + activation energy (->) = 0.224038 eV + activation energy (<-) = 0.224037 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3701012 0.279906 F - 3 -689.0884142 0.741448 F - 4 -689.3705423 0.282421 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3705267 0.282927 F + 3 -689.0880878 0.741425 F + 4 -689.3704704 0.284246 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.377855 -0.146092 0.005135 - 3 -4.100347 -0.423600 -0.006674 - 4 -4.117252 -0.406695 -0.006433 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.116345 -0.407602 -0.006462 + 3 -4.363760 -0.160187 0.004766 + 4 -4.116417 -0.407530 -0.006448 + 5 -4.504008 -0.019939 0.000000 path length = 7.873 bohr inter-image distance = 1.968 bohr ------------------------------ iteration 6 ------------------------------ - tcpu = 194.5 self-consistency for image 2 + tcpu = 183.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 200.0 self-consistency for image 3 + tcpu = 190.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 205.3 self-consistency for image 4 + tcpu = 196.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.213674 eV - activation energy (<-) = 0.213676 eV + activation energy (->) = 0.213074 eV + activation energy (<-) = 0.213073 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3682852 0.323634 F - 3 -689.0984493 0.730192 F - 4 -689.3678755 0.325797 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3679350 0.324533 F + 3 -689.0990511 0.727419 F + 4 -689.3678708 0.325814 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.475807 -0.048140 0.009549 - 3 -4.385192 -0.138755 0.006123 - 4 -4.392272 -0.131675 0.005853 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.391274 -0.132673 0.005851 + 3 -4.470357 -0.053590 0.009605 + 4 -4.391494 -0.132453 0.005863 + 5 -4.504008 -0.019939 0.000000 path length = 7.881 bohr inter-image distance = 1.970 bohr ------------------------------ iteration 7 ------------------------------ - tcpu = 212.6 self-consistency for image 2 + tcpu = 203.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 217.6 self-consistency for image 3 + tcpu = 209.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 225.1 self-consistency for image 4 + tcpu = 216.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.205238 eV - activation energy (<-) = 0.205239 eV + activation energy (->) = 0.205030 eV + activation energy (<-) = 0.205029 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3692124 0.310245 F - 3 -689.1068860 0.714527 F - 4 -689.3692185 0.310113 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3692399 0.305603 F + 3 -689.1070952 0.715523 F + 4 -689.3691853 0.306777 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.511920 -0.012027 0.011003 - 3 -4.478819 -0.045128 0.010314 - 4 -4.492419 -0.031528 0.009830 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.486927 -0.037020 0.009859 + 3 -4.497065 -0.026882 0.011224 + 4 -4.487042 -0.036905 0.009864 + 5 -4.504008 -0.019939 0.000000 - path length = 7.877 bohr + path length = 7.876 bohr inter-image distance = 1.969 bohr ------------------------------ iteration 8 ------------------------------ - tcpu = 231.2 self-consistency for image 2 + tcpu = 222.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 253.4 self-consistency for image 3 + tcpu = 232.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 271.2 self-consistency for image 4 + tcpu = 244.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.084332 eV - activation energy (<-) = 0.084334 eV + activation energy (->) = 0.079209 eV + activation energy (<-) = 0.079208 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3736656 0.437774 F - 3 -689.2277913 0.433147 F - 4 -689.3735206 0.436341 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3732139 0.470992 F + 3 -689.2329165 0.409006 F + 4 -689.3731946 0.471439 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.568138 0.044191 0.011366 - 3 -4.428372 -0.095575 0.011677 - 4 -4.555284 0.031337 0.010783 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.562851 0.038904 0.010977 + 3 -4.433322 -0.090625 0.012036 + 4 -4.562088 0.038141 0.010979 + 5 -4.504008 -0.019939 0.000000 - path length = 7.957 bohr - inter-image distance = 1.989 bohr + path length = 7.970 bohr + inter-image distance = 1.993 bohr ------------------------------ iteration 9 ------------------------------ - tcpu = 285.4 self-consistency for image 2 + tcpu = 254.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 290.1 self-consistency for image 3 + 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 = 299.2 self-consistency for image 4 + tcpu = 264.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.081495 eV - activation energy (<-) = 0.081496 eV + activation energy (->) = 0.082171 eV + activation energy (<-) = 0.082170 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3739024 0.406950 F - 3 -689.2306285 0.411450 F - 4 -689.3737000 0.405513 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3737893 0.398709 F + 3 -689.2299544 0.417658 F + 4 -689.3737826 0.399106 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.558596 0.034649 0.011081 - 3 -4.365299 -0.158648 0.009095 - 4 -4.540405 0.016459 0.010308 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.542134 0.018187 0.010404 + 3 -4.410572 -0.113375 0.010882 + 4 -4.542588 0.018641 0.010412 + 5 -4.504008 -0.019939 0.000000 - path length = 7.966 bohr - inter-image distance = 1.992 bohr + path length = 7.963 bohr + inter-image distance = 1.991 bohr ------------------------------ iteration 10 ------------------------------ - tcpu = 304.4 self-consistency for image 2 + tcpu = 269.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 310.3 self-consistency for image 3 + tcpu = 275.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 319.5 self-consistency for image 4 + tcpu = 280.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.063938 eV - activation energy (<-) = 0.063939 eV + activation energy (->) = 0.074805 eV + activation energy (<-) = 0.074804 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3726392 0.472257 F - 3 -689.2481859 0.355599 F - 4 -689.3724664 0.470023 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3734035 0.423781 F + 3 -689.2373207 0.398113 F + 4 -689.3733817 0.424390 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.546236 0.022289 0.010043 - 3 -4.464118 -0.059829 0.013887 - 4 -4.535275 0.011328 0.009811 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.535371 0.011424 0.009901 + 3 -4.481649 -0.042298 0.014307 + 4 -4.534663 0.010716 0.009870 + 5 -4.504008 -0.019939 0.000000 - path length = 8.017 bohr - inter-image distance = 2.004 bohr + path length = 7.981 bohr + inter-image distance = 1.995 bohr ------------------------------ iteration 11 ------------------------------ - tcpu = 330.6 self-consistency for image 2 + tcpu = 286.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 337.6 self-consistency for image 3 + tcpu = 290.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 344.8 self-consistency for image 4 + tcpu = 296.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.073410 eV - activation energy (<-) = 0.073411 eV + activation energy (->) = 0.070143 eV + activation energy (<-) = 0.070142 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3735310 0.397531 F - 3 -689.2387137 0.396460 F - 4 -689.3735651 0.396498 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3740527 0.346983 F + 3 -689.2419823 0.381360 F + 4 -689.3740376 0.347212 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.515624 -0.008323 0.009370 - 3 -4.509346 -0.014601 0.015694 - 4 -4.522730 -0.001217 0.009469 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.521355 -0.002592 0.009556 + 3 -4.506263 -0.017684 0.015584 + 4 -4.521301 -0.002646 0.009547 + 5 -4.504008 -0.019939 0.000000 - path length = 7.984 bohr - inter-image distance = 1.996 bohr + path length = 7.993 bohr + inter-image distance = 1.998 bohr ------------------------------ iteration 12 ------------------------------ - tcpu = 351.2 self-consistency for image 2 + tcpu = 301.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 356.2 self-consistency for image 3 + tcpu = 309.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 362.4 self-consistency for image 4 + tcpu = 324.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.068613 eV - activation energy (<-) = 0.068614 eV + activation energy (->) = 0.026274 eV + activation energy (<-) = 0.026273 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3739606 0.360356 F - 3 -689.2435107 0.375093 F - 4 -689.3739056 0.359128 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3719049 0.457619 F + 3 -689.2858512 0.043710 F + 4 -689.3718993 0.459295 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.523508 -0.000439 0.009553 - 3 -4.520002 -0.003945 0.016136 - 4 -4.522172 -0.001775 0.009502 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.493591 -0.030356 0.009620 + 3 -4.485008 -0.038939 0.016119 + 4 -4.493181 -0.030766 0.009611 + 5 -4.504008 -0.019939 0.000000 - path length = 7.997 bohr - inter-image distance = 1.999 bohr + path length = 8.342 bohr + inter-image distance = 2.086 bohr ------------------------------ iteration 13 ------------------------------ - tcpu = 367.1 self-consistency for image 2 + tcpu = 333.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 375.1 self-consistency for image 3 + tcpu = 340.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 388.6 self-consistency for image 4 + tcpu = 350.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.032318 eV - activation energy (<-) = 0.032320 eV + activation energy (->) = 0.037770 eV + activation energy (<-) = 0.037769 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3741339 0.223979 F - 3 -689.2798052 0.145689 F - 4 -689.3741762 0.222523 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3760986 0.160028 F + 3 -689.2743554 0.192008 F + 4 -689.3760712 0.159874 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.508972 -0.014975 0.009563 - 3 -4.492143 -0.031803 0.016255 - 4 -4.505885 -0.018062 0.009448 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.505853 -0.018094 0.009550 + 3 -4.474228 -0.049719 0.015140 + 4 -4.505165 -0.018782 0.009541 + 5 -4.504008 -0.019939 0.000000 - path length = 8.216 bohr - inter-image distance = 2.054 bohr + path length = 8.155 bohr + inter-image distance = 2.039 bohr ------------------------------ iteration 14 ------------------------------ - tcpu = 403.1 self-consistency for image 2 + tcpu = 357.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 409.8 self-consistency for image 3 + tcpu = 362.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 415.8 self-consistency for image 4 + tcpu = 368.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.031216 eV - activation energy (<-) = 0.031218 eV + activation energy (->) = 0.035746 eV + activation energy (<-) = 0.035745 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3746433 0.209673 F - 3 -689.2809072 0.119930 F - 4 -689.3747092 0.208571 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3764274 0.145954 F + 3 -689.2763792 0.187271 F + 4 -689.3764070 0.146325 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.509221 -0.014726 0.009553 - 3 -4.492574 -0.031373 0.016119 - 4 -4.508238 -0.015709 0.009508 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.502718 -0.021229 0.009447 + 3 -4.505250 -0.018697 0.016642 + 4 -4.502695 -0.021252 0.009431 + 5 -4.504008 -0.019939 0.000000 - path length = 8.229 bohr - inter-image distance = 2.057 bohr + path length = 8.169 bohr + inter-image distance = 2.042 bohr ------------------------------ iteration 15 ------------------------------ - tcpu = 420.9 self-consistency for image 2 + tcpu = 373.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 426.4 self-consistency for image 3 + tcpu = 377.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 432.9 self-consistency for image 4 + tcpu = 380.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.030478 eV - activation energy (<-) = 0.030479 eV + activation energy (->) = 0.035428 eV + activation energy (<-) = 0.035427 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3756345 0.184270 F - 3 -689.2816457 0.118087 F - 4 -689.3758815 0.183796 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3769349 0.142654 F + 3 -689.2766974 0.179667 F + 4 -689.3769189 0.142717 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.496064 -0.027883 0.009108 - 3 -4.464178 -0.059769 0.015171 - 4 -4.515113 -0.008834 0.009904 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.517109 -0.006838 0.010088 + 3 -4.521186 -0.002761 0.017207 + 4 -4.517089 -0.006858 0.010073 + 5 -4.504008 -0.019939 0.000000 - path length = 8.243 bohr - inter-image distance = 2.061 bohr + path length = 8.168 bohr + inter-image distance = 2.042 bohr ------------------------------ iteration 16 ------------------------------ - tcpu = 438.2 self-consistency for image 2 + tcpu = 384.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 444.2 self-consistency for image 3 + tcpu = 389.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 451.0 self-consistency for image 4 + tcpu = 395.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.027490 eV - activation energy (<-) = 0.027492 eV + activation energy (->) = 0.034152 eV + activation energy (<-) = 0.034151 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3784025 0.117830 F - 3 -689.2846334 0.079259 F - 4 -689.3785114 0.116423 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3783627 0.113834 F + 3 -689.2779733 0.169545 F + 4 -689.3783357 0.113085 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.506964 -0.016983 0.009950 - 3 -4.501406 -0.022541 0.016976 - 4 -4.512608 -0.011339 0.010171 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.518515 -0.005432 0.010295 + 3 -4.519050 -0.004897 0.017290 + 4 -4.515264 -0.008683 0.010280 + 5 -4.504008 -0.019939 0.000000 - path length = 8.279 bohr - inter-image distance = 2.070 bohr + path length = 8.175 bohr + inter-image distance = 2.044 bohr ------------------------------ iteration 17 ------------------------------ - tcpu = 457.2 self-consistency for image 2 + tcpu = 401.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 463.5 self-consistency for image 3 + tcpu = 406.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 469.2 self-consistency for image 4 + tcpu = 411.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.026663 eV - activation energy (<-) = 0.026664 eV + activation energy (->) = 0.031974 eV + activation energy (<-) = 0.031973 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3792093 0.096523 F - 3 -689.2854609 0.068398 F - 4 -689.3791329 0.092699 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3788126 0.065035 F + 3 -689.2801517 0.146143 F + 4 -689.3787071 0.065467 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.514507 -0.009440 0.010463 - 3 -4.519836 -0.004111 0.017657 - 4 -4.503733 -0.020214 0.009829 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.513943 -0.010004 0.010459 + 3 -4.512468 -0.011479 0.017142 + 4 -4.503956 -0.019991 0.010018 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.192 bohr + inter-image distance = 2.048 bohr + + ------------------------------ iteration 18 ------------------------------ + + tcpu = 416.9 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 419.9 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 424.2 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.031720 eV + activation energy (<-) = 0.031719 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.4054632 0.060908 F + 3 -689.2804053 0.140707 F + 4 -689.4061553 0.061250 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.508824 -0.015123 0.010157 + 3 -4.518374 -0.005573 0.017400 + 4 -4.519147 -0.004800 0.010481 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.193 bohr + inter-image distance = 2.048 bohr + + broyden uphill step : history is reset + + + ------------------------------ iteration 19 ------------------------------ + + tcpu = 427.3 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 430.4 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 434.4 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.031516 eV + activation energy (<-) = 0.031515 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3789703 0.055925 F + 3 -689.2806092 0.143303 F + 4 -689.3789704 0.056944 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.518183 -0.005764 0.010613 + 3 -4.520017 -0.003929 0.017568 + 4 -4.518749 -0.005198 0.010626 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.196 bohr + inter-image distance = 2.049 bohr + + ------------------------------ iteration 20 ------------------------------ + + tcpu = 437.6 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 444.9 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 455.8 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.026168 eV + activation energy (<-) = 0.026167 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3806880 0.100993 F + 3 -689.2859578 0.059441 F + 4 -689.3806465 0.104491 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.509681 -0.014266 0.010787 + 3 -4.518255 -0.005692 0.017687 + 4 -4.503075 -0.020872 0.010469 + 5 -4.504008 -0.019939 0.000000 path length = 8.288 bohr inter-image distance = 2.072 bohr - ------------------------------ iteration 18 ------------------------------ + ------------------------------ iteration 21 ------------------------------ - tcpu = 474.4 self-consistency for image 2 + tcpu = 463.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 481.6 self-consistency for image 3 + tcpu = 468.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 488.9 self-consistency for image 4 + tcpu = 473.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.025006 eV - activation energy (<-) = 0.025008 eV + activation energy (->) = 0.027494 eV + activation energy (<-) = 0.027493 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3803733 0.024771 F - 3 -689.2871172 0.021928 F - 4 -689.3802996 0.024349 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3800615 0.041135 F + 3 -689.2846312 0.082491 F + 4 -689.3801351 0.043412 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.510738 -0.013209 0.010749 - 3 -4.523566 -0.000381 0.017782 - 4 -4.504051 -0.019896 0.010439 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.508943 -0.015004 0.010495 + 3 -4.517742 -0.006205 0.017515 + 4 -4.514048 -0.009899 0.010678 + 5 -4.504008 -0.019939 0.000000 - path length = 8.329 bohr - inter-image distance = 2.082 bohr + path length = 8.257 bohr + inter-image distance = 2.064 bohr - ------------------------------ iteration 19 ------------------------------ + ------------------------------ iteration 22 ------------------------------ - tcpu = 495.8 self-consistency for image 2 + tcpu = 478.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 499.4 self-consistency for image 3 + tcpu = 481.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 502.5 self-consistency for image 4 + tcpu = 485.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.025047 eV - activation energy (<-) = 0.025049 eV + activation energy (->) = 0.027368 eV + activation energy (<-) = 0.027367 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3802618 0.020551 F - 3 -689.2870764 0.023721 F - 4 -689.4169472 0.021097 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3801552 0.037827 F + 3 -689.2847575 0.079470 F + 4 -689.3801571 0.039530 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.502693 -0.021254 0.010350 - 3 -4.519137 -0.004810 0.017793 - 4 -4.520628 -0.003319 0.011040 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.519055 -0.004892 0.010949 + 3 -4.519679 -0.004268 0.017703 + 4 -4.517381 -0.006566 0.010867 + 5 -4.504008 -0.019939 0.000000 - path length = 8.330 bohr - inter-image distance = 2.083 bohr + path length = 8.259 bohr + inter-image distance = 2.065 bohr - ------------------------------ iteration 20 ------------------------------ + ------------------------------ iteration 23 ------------------------------ - tcpu = 505.5 self-consistency for image 2 + tcpu = 488.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 510.0 self-consistency for image 3 + tcpu = 491.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 515.7 self-consistency for image 4 + tcpu = 495.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.024927 eV - activation energy (<-) = 0.024928 eV + activation energy (->) = 0.027110 eV + activation energy (<-) = 0.027109 eV image energy (eV) error (eV/A) frozen - 1 -689.3121235 0.019754 T - 2 -689.3803080 0.010932 F - 3 -689.2871965 0.018048 F - 4 -689.3803162 0.011279 F - 5 -689.3121250 0.019646 T + 1 -689.3121255 0.019784 T + 2 -689.3991952 0.036318 F + 3 -689.2850157 0.081613 F + 4 -689.3996458 0.037975 F + 5 -689.3121245 0.019154 T image Fermi energy (eV) error (V) tot_charge - 1 -4.503754 -0.020193 0.000000 - 2 -4.516553 -0.007394 0.010992 - 3 -4.522110 -0.001837 0.017781 - 4 -4.518173 -0.005774 0.011141 - 5 -4.502638 -0.021309 0.000000 + 1 -4.504275 -0.019672 0.000000 + 2 -4.525427 0.001480 0.011096 + 3 -4.525731 0.001784 0.017832 + 4 -4.524618 0.000671 0.011065 + 5 -4.504008 -0.019939 0.000000 - path length = 8.334 bohr - inter-image distance = 2.083 bohr + path length = 8.262 bohr + inter-image distance = 2.065 bohr + + ------------------------------ iteration 24 ------------------------------ + + tcpu = 498.5 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 501.2 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 503.9 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.000001 eV + activation energy (<-) = 0.000000 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3801571 0.029481 F + 3 -689.4017644 0.087644 F + 4 -689.3801683 0.031004 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.522578 -0.001369 0.011062 + 3 -4.526340 0.002393 0.017794 + 4 -4.521822 -0.002125 0.011047 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.265 bohr + inter-image distance = 2.066 bohr + + ------------------------------ iteration 25 ------------------------------ + + tcpu = 506.7 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 510.2 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 516.2 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.026642 eV + activation energy (<-) = 0.026641 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3800737 0.017401 F + 3 -689.2854831 0.069147 F + 4 -689.3800923 0.018278 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.520104 -0.003843 0.011079 + 3 -4.523892 -0.000055 0.017866 + 4 -4.520261 -0.003686 0.011061 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.273 bohr + inter-image distance = 2.068 bohr + + ------------------------------ iteration 26 ------------------------------ + + tcpu = 519.6 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 523.0 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 528.8 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.025941 eV + activation energy (<-) = 0.025940 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3798789 0.012540 F + 3 -689.2861850 0.052995 F + 4 -689.3799089 0.013333 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.517720 -0.006227 0.011053 + 3 -4.523387 -0.000560 0.017864 + 4 -4.519485 -0.004462 0.011028 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.291 bohr + inter-image distance = 2.073 bohr + + ------------------------------ iteration 27 ------------------------------ + + tcpu = 533.0 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 540.4 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 562.1 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.070479 eV + activation energy (<-) = 0.070478 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3662822 0.806188 F + 3 -689.2416468 0.310673 F + 4 -689.3634375 0.835235 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.512024 -0.011923 0.011120 + 3 -4.567571 0.043624 0.017866 + 4 -4.513788 -0.010159 0.011163 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.867 bohr + inter-image distance = 2.217 bohr + + ------------------------------ iteration 28 ------------------------------ + + tcpu = 570.2 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 576.5 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 598.2 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.024568 eV + activation energy (<-) = 0.024567 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3793791 0.097950 F + 3 -689.2875572 0.001828 F + 4 -689.3792890 0.100188 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.520382 -0.003565 0.010980 + 3 -4.526021 0.002074 0.017864 + 4 -4.517776 -0.006171 0.010922 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.354 bohr + inter-image distance = 2.089 bohr + + ------------------------------ iteration 29 ------------------------------ + + tcpu = 606.2 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 609.7 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 615.5 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.024748 eV + activation energy (<-) = 0.024747 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3795496 0.074664 F + 3 -689.2873777 0.007022 F + 4 -689.3794675 0.077478 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.516621 -0.007326 0.010920 + 3 -4.522582 -0.001365 0.017864 + 4 -4.513481 -0.010466 0.010736 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.345 bohr + inter-image distance = 2.086 bohr + + ------------------------------ iteration 30 ------------------------------ + + tcpu = 619.2 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 622.5 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 625.6 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.076374 eV + activation energy (<-) = 0.076373 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3797027 0.062875 F + 3 -689.2357518 0.002666 F + 4 -689.3796895 0.064913 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.519115 -0.004832 0.011036 + 3 -4.518673 -0.005274 0.017864 + 4 -4.520918 -0.003029 0.011052 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.343 bohr + inter-image distance = 2.086 bohr + + ------------------------------ iteration 31 ------------------------------ + + tcpu = 628.8 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 632.3 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 635.0 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.024791 eV + activation energy (<-) = 0.024789 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3798692 0.050507 F + 3 -689.2873350 0.008981 F + 4 -689.3798374 0.051870 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.521330 -0.002617 0.011182 + 3 -4.521326 -0.002621 0.017864 + 4 -4.520489 -0.003458 0.011144 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.345 bohr + inter-image distance = 2.086 bohr + + ------------------------------ iteration 32 ------------------------------ + + tcpu = 638.6 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 643.3 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 646.3 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.000001 eV + activation energy (<-) = 0.000000 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3121255 0.019784 T + 2 -689.3807649 0.042525 F + 3 -689.3792618 0.015399 F + 4 -689.3807221 0.044789 F + 5 -689.3121245 0.019154 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -4.504275 -0.019672 0.000000 + 2 -4.522175 -0.001772 0.011261 + 3 -4.524781 0.000834 0.017864 + 4 -4.516983 -0.006963 0.011039 + 5 -4.504008 -0.019939 0.000000 + + path length = 8.350 bohr + inter-image distance = 2.088 bohr --------------------------------------------------------------------------- - neb: convergence achieved in 20 iterations + neb: convergence achieved in 32 iterations - NEB : 6m58.69s CPU 8m41.38s WALL + NEB : 13m 4.66s CPU 10m51.01s WALL - This run was terminated on: 14:22:12 8Feb2017 + This run was terminated on: 20:13: 4 26Aug2017 =------------------------------------------------------------------------------= JOB DONE. diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0.path b/NEB/examples/ESM_example/reference/Al001+H_fcp0.path index 8b4a8904e..969ec3f39 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0.path +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0.path @@ -1,42 +1,42 @@ RESTART INFORMATION - 20 + 32 50 0 NUMBER OF IMAGES 5 ENERGIES, POSITIONS AND GRADIENTS Image: 1 - -25.3317555269 - 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0 - 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 + -25.3317556016 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0 + 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0 5.411138430000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0 0 0 - 0.000000000000 0.000000000000 3.110553670000 0.000000000000 -0.000000000000 0.000384149060 0 0 1 + 0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000384736777 0 0 1 Image: 2 - -25.3342612600 + -25.3342780523 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 - 1.406720594572 1.406720594572 2.480728239945 -0.000000000000 -0.000000000000 -0.000092961928 + 1.415676809098 1.415676809098 2.479990622658 -0.000000000000 -0.000000000000 0.000302358031 Image: 3 - -25.3308394756 - 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 - 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 - 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 - 2.705427049854 2.705427049854 1.504455543389 0.000000000000 0.000000000000 0.000350979149 -Image: 4 - -25.3342615615 - 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 - 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 - 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 4.004489484407 4.004489484407 2.480332174690 0.000000000000 0.000000000000 -0.000106640209 -Image: 5 - -25.3317555811 - 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 + -25.3342228145 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 5.411138430000 5.411138430000 3.110553670000 0.000000000000 -0.000000000000 0.000382060643 + 2.705750871531 2.705750871531 1.488795269768 -0.000000000000 -0.000000000000 0.000299144968 +Image: 4 + -25.3342764776 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 + 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 + 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 + 3.995150960861 3.995150960861 2.479999188253 0.000000000000 0.000000000000 0.000311742384 +Image: 5 + -25.3317555638 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 3.110553670000 -0.000000000000 0.000000000000 0.000372494725 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0.xyz b/NEB/examples/ESM_example/reference/Al001+H_fcp0.xyz index 4c6688b2c..2d58aaaf5 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0.xyz +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0.xyz @@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 0.7444044775 0.7444044775 1.3127448453 + H 0.7491439021 0.7491439021 1.3123545150 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 1.4316503343 1.4316503343 0.7961235849 + H 1.4318216933 1.4318216933 0.7878365250 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 2.1190845672 2.1190845672 1.3125352566 + H 2.1141428334 2.1141428334 1.3123590477 5 Al 0.0000000000 0.0000000000 0.0000000000 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0_1/Al001+H_fcp0.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp0_1/Al001+H_fcp0.esm1 index 06f1afc43..3313f77e5 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0_1/Al001+H_fcp0.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0_1/Al001+H_fcp0.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 294.3516328 -294.7111044 -0.3594717 - -5.67 -0.0000 357.9564397 -358.4030325 -0.4465928 - -5.50 0.0002 403.4431917 -403.9475179 -0.5043263 - -5.33 0.0001 420.6874026 -421.2158412 -0.5284386 - -5.17 0.0003 420.7906965 -421.3185904 -0.5278939 - -5.00 0.0004 420.6759427 -421.2036295 -0.5276867 - -4.83 0.0005 420.7964726 -421.3254622 -0.5289896 - -4.67 0.0009 420.6749960 -421.2022296 -0.5272336 - -4.50 0.0011 420.7912535 -421.3214771 -0.5302236 - -4.33 0.0018 420.6834948 -421.2111223 -0.5276275 - -4.17 0.0024 420.7765663 -421.3083320 -0.5317657 - -4.00 0.0037 420.6979474 -421.2275609 -0.5296135 - -3.83 0.0051 420.7552953 -421.2896376 -0.5343423 - -3.67 0.0076 420.7128648 -421.2473117 -0.5344470 - -3.50 0.0109 420.7302289 -421.2699772 -0.5397483 - -3.33 0.0161 420.7211995 -421.2657341 -0.5445345 - -3.17 0.0235 420.7018626 -421.2537582 -0.5518956 - -3.00 0.0340 420.7138116 -421.2789189 -0.5651073 - -2.83 0.0500 420.6650820 -421.2441565 -0.5790744 - -2.67 0.0736 420.6771079 -421.2845946 -0.6074868 - -2.50 0.1093 420.6036344 -421.2424207 -0.6387863 - -2.33 0.1614 420.5855885 -421.2825728 -0.6969844 - -2.17 0.2395 420.4782149 -421.2477065 -0.7694916 - -2.00 0.3558 420.3845516 -421.2746306 -0.8900790 - -1.83 0.5277 420.2018417 -421.2574688 -1.0556271 - -1.67 0.7738 419.9519850 -421.2638795 -1.3118945 - -1.50 1.1176 419.5870263 -421.2683143 -1.6812880 - -1.33 1.5856 419.0264328 -421.2539069 -2.2274740 - -1.17 2.1931 418.2589210 -421.2773577 -3.0184367 - -1.00 2.9165 417.1048436 -421.2504791 -4.1456355 - -0.83 3.6722 415.5584382 -421.2741839 -5.7157457 - -0.67 4.3444 413.3943824 -421.1783643 -7.7839819 - -0.50 4.8426 410.6183566 -421.8403376 -11.2219810 - -0.33 5.1437 407.0602545 -422.7499649 -15.6897104 - -0.17 5.2681 402.7456085 -421.8404392 -19.0948307 - 0.00 5.2511 397.6115270 -417.9029168 -20.2913898 - 0.17 5.1282 391.6710086 -410.7973017 -19.1262931 - 0.33 4.9303 384.9651341 -400.6975158 -15.7323816 - 0.50 4.6551 377.4700956 -388.7139259 -11.2438303 - 0.67 4.2713 369.3093480 -377.0677104 -7.7583624 - 0.83 3.7780 360.4415490 -366.0725296 -5.6309806 - 1.00 3.2448 351.0517997 -355.0720080 -4.0202083 - 1.17 2.7766 341.1100533 -344.0107619 -2.9007086 - 1.33 2.4204 330.7872255 -333.0042097 -2.2169842 - 1.50 2.1578 320.0588538 -321.9255276 -1.8666738 - 1.67 1.8436 309.0174128 -310.5949106 -1.5774978 - 1.83 1.3896 297.6972932 -298.8534155 -1.1561223 - 2.00 0.9480 286.1424586 -286.8933186 -0.7508601 - 2.17 0.6200 274.4811234 -274.9538100 -0.4726866 - 2.33 0.3966 262.6669223 -262.9740602 -0.3071379 - 2.50 0.2555 250.8593264 -251.0509960 -0.1916696 - 2.67 0.1629 238.9372657 -239.0638009 -0.1265352 - 2.83 0.1036 227.0640017 -227.1417645 -0.0777628 - 3.00 0.0653 215.1083499 -215.1605676 -0.0522178 - 3.17 0.0422 203.1932109 -203.2252283 -0.0320174 - 3.33 0.0272 191.2435242 -191.2644222 -0.0208981 - 3.50 0.0173 179.2885202 -179.3023302 -0.0138100 - 3.67 0.0111 167.3659252 -167.3734208 -0.0074956 - 3.83 0.0070 155.3692875 -155.3759331 -0.0066456 - 4.00 0.0048 143.4821430 -143.4839445 -0.0018015 - 4.17 0.0029 131.4465496 -131.4502028 -0.0036532 - 4.33 0.0021 119.5918414 -119.5915397 0.0003016 - 4.50 0.0011 107.5275154 -107.5296008 -0.0020855 - 4.67 0.0009 95.6926653 -95.6920253 0.0006400 - 4.83 0.0004 83.6168458 -83.6177501 -0.0009043 - 5.00 0.0004 71.7827140 -71.7825802 0.0001337 - 5.17 0.0002 59.7165984 -59.7164692 0.0001292 - 5.33 0.0001 47.8618907 -47.8625220 -0.0006313 - 5.50 0.0001 54.6517921 -54.6735181 -0.0217260 - 5.67 -0.0000 92.6607752 -92.7444974 -0.0837222 - 5.83 0.0001 151.7901255 -151.9557379 -0.1656124 - 6.00 -0.0001 222.3199064 -222.5853016 -0.2653952 + -5.83 0.0001296 420.7390057 -421.2621260 -0.5231204 + -5.67 -0.0000476 420.7389953 -421.2647432 -0.5257479 + -5.50 0.0001683 420.7389845 -421.2625876 -0.5236031 + -5.33 0.0000933 420.7389538 -421.2640929 -0.5251391 + -5.17 0.0002561 420.7389042 -421.2633715 -0.5244672 + -5.00 0.0003541 420.7388171 -421.2632194 -0.5244023 + -4.83 0.0005102 420.7386749 -421.2642292 -0.5255543 + -4.67 0.0008618 420.7384512 -421.2624022 -0.5239510 + -4.50 0.0010825 420.7380987 -421.2648922 -0.5267935 + -4.33 0.0017670 420.7375722 -421.2619066 -0.5243344 + -4.17 0.0023619 420.7367787 -421.2651311 -0.5283524 + -4.00 0.0036963 420.7356110 -421.2619124 -0.5263014 + -3.83 0.0051152 420.7338785 -421.2648320 -0.5309536 + -3.67 0.0075627 420.7313467 -421.2624601 -0.5311135 + -3.50 0.0109063 420.7276463 -421.2640334 -0.5363871 + -3.33 0.0160860 420.7222498 -421.2634337 -0.5411839 + -3.17 0.0234720 420.7143604 -421.2629213 -0.5485609 + -3.00 0.0340452 420.7028343 -421.2645849 -0.5617506 + -2.83 0.0499727 420.6860213 -421.2617857 -0.5757644 + -2.67 0.0736299 420.6614536 -421.2655951 -0.6041415 + -2.50 0.1093138 420.6254461 -421.2609484 -0.6355023 + -2.33 0.1614552 420.5724807 -421.2661548 -0.6936741 + -2.17 0.2395497 420.4944396 -421.2606842 -0.7662446 + -2.00 0.3558757 420.3792029 -421.2660391 -0.8868362 + -1.83 0.5278399 420.2087139 -421.2611603 -1.0524463 + -1.67 0.7739584 419.9563873 -421.2651551 -1.3087678 + -1.50 1.1178089 419.5842005 -421.2624334 -1.6782329 + -1.33 1.5857647 419.0391112 -421.2636514 -2.2245402 + -1.17 2.1933246 418.2491851 -421.2647955 -3.0156104 + -1.00 2.9167930 417.1215924 -421.2646052 -4.1430127 + -0.83 3.6724557 415.5465484 -421.2598466 -5.7132982 + -0.67 4.3446492 413.4097565 -421.1915757 -7.7818192 + -0.50 4.8427069 410.6093937 -421.8294625 -11.2200688 + -0.33 5.1436764 407.0693953 -422.7575183 -15.6881230 + -0.17 5.2680074 402.7433586 -421.8368878 -19.0935291 + 0.00 5.2509444 397.6117670 -417.9021459 -20.2903789 + 0.17 5.1279595 391.6767865 -410.8023295 -19.1255431 + 0.33 4.9300238 384.9568438 -400.6886770 -15.7318332 + 0.50 4.6548349 377.4823022 -388.7257846 -11.2434823 + 0.67 4.2710754 369.2957853 -377.0539045 -7.7581192 + 0.83 3.7778422 360.4561431 -366.0870154 -5.6308723 + 1.00 3.2446269 351.0380670 -355.0582010 -4.0201340 + 1.17 2.7765033 341.1218404 -344.0225533 -2.9007129 + 1.33 2.4203192 330.7786452 -332.9956351 -2.2169899 + 1.50 2.1577103 320.0632128 -321.9299259 -1.8667131 + 1.67 1.8435444 309.0177784 -310.5953159 -1.5775374 + 1.83 1.3895919 297.6918207 -298.8479793 -1.1561586 + 2.00 0.9479736 286.1526620 -286.9035741 -0.7509120 + 2.17 0.6200261 274.4666886 -274.9393942 -0.4727057 + 2.33 0.3965743 262.6843655 -262.9915558 -0.3071903 + 2.50 0.2555247 250.8401930 -251.0318650 -0.1916720 + 2.67 0.1628995 238.9562651 -239.0828450 -0.1265800 + 2.83 0.1036016 227.0469399 -227.1246974 -0.0777576 + 3.00 0.0653468 215.1214778 -215.1737256 -0.0522478 + 3.17 0.0422087 203.1858026 -203.2178193 -0.0320166 + 3.33 0.0271572 191.2435611 -191.2644678 -0.0209067 + 3.50 0.0173479 179.2970901 -179.3109143 -0.0138243 + 3.67 0.0111319 167.3479145 -167.3553930 -0.0074785 + 3.83 0.0070416 155.3970075 -155.4036886 -0.0066811 + 4.00 0.0048263 143.4449947 -143.4467531 -0.0017584 + 4.17 0.0028736 131.4922430 -131.4959530 -0.0037100 + 4.33 0.0020668 119.5390320 -119.5386661 0.0003659 + 4.50 0.0010970 107.5855106 -107.5876683 -0.0021577 + 4.67 0.0009290 95.6318069 -95.6310912 0.0007156 + 4.83 0.0004367 83.6779684 -83.6789495 -0.0009811 + 5.00 0.0003658 71.7240551 -71.7238472 0.0002078 + 5.17 0.0001722 59.7700888 -59.7700277 0.0000611 + 5.33 0.0000931 47.8160942 -47.8166665 -0.0005724 + 5.50 0.0001186 35.8620834 -35.8611741 0.0009093 + 5.67 -0.0000464 23.9080584 -23.9092671 -0.0012087 + 5.83 0.0001122 11.9540341 -11.9526395 0.0013947 + 6.00 -0.0000885 0.0000000 -0.0014563 -0.0014563 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0_2/Al001+H_fcp0.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp0_2/Al001+H_fcp0.esm1 index 8b1b0c482..5048c9d0a 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0_2/Al001+H_fcp0.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0_2/Al001+H_fcp0.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 295.6463427 -295.9681875 -0.3218448 - -5.67 -0.0000 359.5587899 -359.9544255 -0.3956357 - -5.50 0.0001 405.2632106 -405.7075237 -0.4443131 - -5.33 0.0001 422.5894211 -423.0544537 -0.4650326 - -5.17 0.0002 422.6931821 -423.1576862 -0.4645041 - -5.00 0.0004 422.5779347 -423.0421893 -0.4642546 - -4.83 0.0004 422.6990258 -423.1645840 -0.4655582 - -4.67 0.0009 422.5770248 -423.0407906 -0.4637658 - -4.50 0.0010 422.6938442 -423.1605720 -0.4667279 - -4.33 0.0017 422.5856266 -423.0497330 -0.4641064 - -4.17 0.0023 422.6791753 -423.1473584 -0.4681832 - -4.00 0.0036 422.6002361 -423.0662537 -0.4660176 - -3.83 0.0052 422.6579174 -423.1285740 -0.4706566 - -3.67 0.0076 422.6153380 -423.0860965 -0.4707586 - -3.50 0.0111 422.6328535 -423.1088255 -0.4759720 - -3.33 0.0163 422.6238091 -423.1045978 -0.4807887 - -3.17 0.0240 422.6044098 -423.0925410 -0.4881312 - -3.00 0.0348 422.6163594 -423.1178313 -0.5014719 - -2.83 0.0513 422.5672702 -423.0829094 -0.5156392 - -2.67 0.0755 422.5790370 -423.1235176 -0.5444806 - -2.50 0.1121 422.5046720 -423.0811815 -0.5765095 - -2.33 0.1656 422.4856300 -423.1214719 -0.6358419 - -2.17 0.2454 422.3763153 -423.0865039 -0.7101886 - -2.00 0.3638 422.2800504 -423.1134845 -0.8334341 - -1.83 0.5377 422.0933525 -423.0963153 -1.0029628 - -1.67 0.7861 421.8380641 -423.1026853 -1.2646213 - -1.50 1.1314 421.4658150 -423.1072030 -1.6413880 - -1.33 1.5994 420.8957530 -423.0926802 -2.1969273 - -1.17 2.2033 420.1168651 -423.1162658 -2.9994007 - -1.00 2.9189 418.9496855 -423.0892486 -4.1395630 - -0.83 3.6615 417.3901292 -423.1130794 -5.7229502 - -0.67 4.3166 415.2143671 -423.0171624 -7.8027953 - -0.50 4.7983 412.4311363 -423.6791899 -11.2480536 - -0.33 5.0933 408.8722824 -424.5888184 -15.7165360 - -0.17 5.2346 404.5644560 -423.6792270 -19.1147709 - 0.00 5.2654 399.4418462 -419.7418409 -20.2999947 - 0.17 5.2161 393.5102749 -412.6360151 -19.1257401 - 0.33 5.0958 386.7999100 -402.5365192 -15.7366092 - 0.50 4.8859 379.2750404 -390.5525449 -11.2775045 - 0.67 4.5593 371.0494111 -378.9068606 -7.8574495 - 0.83 4.1308 362.0722238 -367.9108555 -5.8386318 - 1.00 3.6487 352.5194419 -356.9182944 -4.3988525 - 1.17 3.1695 342.3532481 -345.8282633 -3.4750152 - 1.33 2.6253 331.7482594 -334.5104101 -2.7621507 - 1.50 1.9697 320.7090916 -322.7528481 -2.0437565 - 1.67 1.3645 309.3843526 -310.8103760 -1.4260234 - 1.83 0.9093 297.8503396 -298.8533673 -1.0030277 - 2.00 0.5917 286.1536324 -286.8892172 -0.7355848 - 2.17 0.3852 274.4052813 -274.9541317 -0.5488504 - 2.33 0.2493 262.5402573 -262.9738938 -0.4336365 - 2.50 0.1615 250.7051557 -251.0511430 -0.3459874 - 2.67 0.1040 238.7698847 -239.0636546 -0.2937699 - 2.83 0.0678 226.8929295 -227.1419060 -0.2489765 - 3.00 0.0444 214.9388628 -215.1604409 -0.2215781 - 3.17 0.0292 203.0288519 -203.2253294 -0.1964775 - 3.33 0.0192 191.0861727 -191.2643570 -0.1781843 - 3.50 0.0125 179.1394368 -179.3023509 -0.1629141 - 3.67 0.0085 167.2259958 -167.3734506 -0.1474548 - 3.83 0.0054 155.2386433 -155.3758499 -0.1372066 - 4.00 0.0038 143.3615102 -143.4840810 -0.1225708 - 4.17 0.0023 131.3354479 -131.4500167 -0.1145687 - 4.33 0.0017 119.4911572 -119.5917687 -0.1006115 - 4.50 0.0010 107.4363791 -107.5293387 -0.0929596 - 4.67 0.0007 95.6121239 -95.6923088 -0.0801849 - 4.83 0.0004 83.5458409 -83.6174589 -0.0716180 - 5.00 0.0003 71.7223450 -71.7828647 -0.0605197 - 5.17 0.0002 59.6658187 -59.7162057 -0.0503870 - 5.33 0.0000 47.8216717 -47.8627510 -0.0410793 - 5.50 0.0001 54.7024000 -54.7523479 -0.0499479 - 5.67 -0.0001 92.9353673 -93.0319429 -0.0965757 - 5.83 0.0001 152.3761369 -152.5374927 -0.1613558 - 6.00 -0.0001 223.2609018 -223.5047202 -0.2438184 + -5.83 0.0000915 422.6441239 -423.1031240 -0.4590001 + -5.67 -0.0000191 422.6441204 -423.1057221 -0.4616016 + -5.50 0.0001020 422.6441153 -423.1035957 -0.4594804 + -5.33 0.0001316 422.6440965 -423.1050646 -0.4609681 + -5.17 0.0001787 422.6440574 -423.1043832 -0.4603258 + -5.00 0.0003831 422.6439880 -423.1041912 -0.4602032 + -4.83 0.0004361 422.6438635 -423.1052372 -0.4613737 + -4.67 0.0008600 422.6436651 -423.1033811 -0.4597159 + -4.50 0.0010292 422.6433409 -423.1058904 -0.4625495 + -4.33 0.0017359 422.6428493 -423.1028970 -0.4600477 + -4.17 0.0023444 422.6420956 -423.1061171 -0.4640214 + -4.00 0.0036364 422.6409716 -423.1029147 -0.4619431 + -3.83 0.0051576 422.6392892 -423.1058075 -0.4665183 + -3.67 0.0075730 422.6368040 -423.1034707 -0.4666667 + -3.50 0.0111089 422.6331442 -423.1050037 -0.4718595 + -3.33 0.0162840 422.6277615 -423.1044457 -0.4766842 + -3.17 0.0239850 422.6198498 -423.1038940 -0.4840442 + -3.00 0.0348110 422.6082251 -423.1055908 -0.4973657 + -2.83 0.0513064 422.5911908 -423.1027680 -0.5115772 + -2.67 0.0755471 422.5661981 -423.1065886 -0.5403905 + -2.50 0.1121426 422.5294673 -423.1019447 -0.5724774 + -2.33 0.1656463 422.4753391 -423.1071337 -0.6317946 + -2.17 0.2454489 422.3954889 -423.1016947 -0.7062058 + -2.00 0.3638741 422.2775329 -423.1070057 -0.8294728 + -1.83 0.5378384 422.1031019 -423.1021799 -0.9990780 + -1.67 0.7862860 421.8452943 -423.1061167 -1.2608224 + -1.50 1.1317076 421.4657486 -423.1034531 -1.6377045 + -1.33 1.5997758 420.9111865 -423.1046184 -2.1934319 + -1.17 2.2038279 420.1096889 -423.1058039 -2.9961150 + -1.00 2.9195378 418.9689680 -423.1055890 -4.1366210 + -0.83 3.6621525 417.3804447 -423.1008331 -5.7203885 + -0.67 4.3172690 415.2318059 -423.0325859 -7.8007800 + -0.50 4.7988998 412.4237874 -423.6704194 -11.2466320 + -0.33 5.0937691 408.8827183 -424.5985605 -15.7158422 + -0.17 5.2351390 404.5629598 -423.6778110 -19.1148512 + 0.00 5.2659808 399.4422829 -419.7432229 -20.3009400 + 0.17 5.2167589 393.5155666 -412.6432157 -19.1276491 + 0.33 5.0963623 386.7902373 -402.5297979 -15.7395606 + 0.50 4.8859805 379.2849918 -390.5666066 -11.2816148 + 0.67 4.5588508 371.0324668 -378.8951499 -7.8626832 + 0.83 4.1298346 362.0825797 -367.9275579 -5.8449782 + 1.00 3.6473375 352.5004804 -356.9066117 -4.4061313 + 1.17 3.1678028 342.3592497 -345.8419821 -3.4827323 + 1.33 2.6234786 331.7333568 -334.5027417 -2.7693849 + 1.50 1.9681968 320.7070195 -322.7574071 -2.0503876 + 1.67 1.3636177 309.3783100 -310.8107472 -1.4324373 + 1.83 0.9088620 297.8386240 -298.8479155 -1.0092915 + 2.00 0.5915904 286.1578999 -286.8995112 -0.7416113 + 2.17 0.3852176 274.3850738 -274.9396576 -0.5545838 + 2.33 0.2493706 262.5523325 -262.9914627 -0.4391301 + 2.50 0.1615572 250.6807555 -251.0319301 -0.3511746 + 2.67 0.1040135 238.7840434 -239.0827819 -0.2987384 + 2.83 0.0678747 226.8711129 -227.1247629 -0.2536500 + 3.00 0.0444254 214.9476235 -215.1736592 -0.2260357 + 3.17 0.0292080 203.0172201 -203.2178837 -0.2006636 + 3.33 0.0192445 191.0822740 -191.2644082 -0.1821343 + 3.50 0.0124710 179.1443397 -179.3109663 -0.1666266 + 3.67 0.0084490 167.2044563 -167.3553507 -0.1508944 + 3.83 0.0053821 155.2632698 -155.4037198 -0.1404500 + 4.00 0.0038146 143.3212353 -143.4467336 -0.1254983 + 4.17 0.0022776 131.3786201 -131.4959610 -0.1173409 + 4.33 0.0017005 119.4356396 -119.5386688 -0.1030292 + 4.50 0.0009701 107.4924039 -107.5876566 -0.0952527 + 4.67 0.0007480 95.5490104 -95.6311101 -0.0820997 + 4.83 0.0004330 83.6055052 -83.6789258 -0.0734206 + 5.00 0.0002572 71.6619312 -71.7238732 -0.0619420 + 5.17 0.0002194 59.7183156 -59.7700019 -0.0516863 + 5.33 0.0000239 47.7746698 -47.8166899 -0.0420201 + 5.50 0.0001467 35.8310141 -35.8611550 -0.0301409 + 5.67 -0.0000803 23.8873431 -23.9092804 -0.0219373 + 5.83 0.0001111 11.9436761 -11.9526327 -0.0089566 + 6.00 -0.0000860 -0.0000000 -0.0014561 -0.0014561 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0_3/Al001+H_fcp0.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp0_3/Al001+H_fcp0.esm1 index 656540f2c..75c1f59bc 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0_3/Al001+H_fcp0.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0_3/Al001+H_fcp0.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 -0.0000 297.7258844 -297.9167814 -0.1908971 - -5.67 0.0000 362.1280063 -362.3591894 -0.2311831 - -5.50 0.0001 408.1792272 -408.4356289 -0.2564017 - -5.33 0.0001 425.6361424 -425.9044778 -0.2683355 - -5.17 0.0003 425.7406358 -426.0083439 -0.2677080 - -5.00 0.0002 425.6245609 -425.8921631 -0.2676022 - -4.83 0.0006 425.7465260 -426.0152646 -0.2687385 - -4.67 0.0007 425.6236344 -425.8907676 -0.2671332 - -4.50 0.0012 425.7413072 -426.0112253 -0.2699181 - -4.33 0.0016 425.6322813 -425.8997581 -0.2674769 - -4.17 0.0026 425.7265107 -425.9979467 -0.2714360 - -4.00 0.0038 425.6469441 -425.9163563 -0.2694122 - -3.83 0.0055 425.7050024 -425.9790768 -0.2740745 - -3.67 0.0081 425.6619846 -425.9362883 -0.2743037 - -3.50 0.0118 425.6794655 -425.9592396 -0.2797741 - -3.33 0.0176 425.6700488 -425.9548742 -0.2848254 - -3.17 0.0256 425.6500553 -425.9428774 -0.2928221 - -3.00 0.0375 425.6613732 -425.9681764 -0.3068032 - -2.83 0.0547 425.6108614 -425.9331875 -0.3223261 - -2.67 0.0809 425.6211429 -425.9739100 -0.3527671 - -2.50 0.1192 425.5439358 -425.9314234 -0.3874876 - -2.33 0.1754 425.5214864 -425.9718896 -0.4504032 - -2.17 0.2580 425.4067876 -425.9367307 -0.5299430 - -2.00 0.3801 425.3035838 -425.9639080 -0.6603242 - -1.83 0.5578 425.1071744 -425.9465449 -0.8393705 - -1.67 0.8086 424.8392474 -425.9530979 -1.1138506 - -1.50 1.1552 424.4509202 -425.9574515 -1.5065313 - -1.33 1.6210 423.8610381 -425.9430656 -2.0820275 - -1.17 2.2200 423.0592984 -425.9665508 -2.9072524 - -1.00 2.9241 421.8664557 -425.9395866 -4.0731309 - -0.83 3.6509 420.2808829 -425.9634247 -5.6825418 - -0.67 4.2884 418.0803482 -425.8674242 -7.7870760 - -0.50 4.7650 415.2768882 -426.5296317 -11.2527435 - -0.33 5.0830 411.7022393 -427.4389569 -15.7367176 - -0.17 5.2916 407.3798551 -426.5298299 -19.1499748 - 0.00 5.4349 402.2332397 -422.5917581 -20.3585184 - 0.17 5.5311 396.2512655 -415.4869497 -19.2356842 - 0.33 5.5713 389.4421191 -405.3859736 -15.9438545 - 0.50 5.4978 381.7456938 -393.4122333 -11.6665395 - 0.67 5.2251 373.2559969 -381.7214325 -8.4654357 - 0.83 4.6152 363.9154245 -370.3834871 -6.4680626 - 1.00 3.6940 353.9289176 -358.6405280 -4.7116104 - 1.17 2.7405 343.3221170 -346.6592332 -3.3371162 - 1.33 1.9429 332.3396894 -334.7213906 -2.3817012 - 1.50 1.3405 321.0232567 -322.7534376 -1.7301809 - 1.67 0.9126 309.5163110 -310.8058534 -1.2895424 - 1.83 0.6119 297.8697248 -298.8540595 -0.9843347 - 2.00 0.4067 286.1064176 -286.8887060 -0.7822885 - 2.17 0.2693 274.3206744 -274.9545958 -0.6339215 - 2.33 0.1799 262.4359013 -262.9734644 -0.5375632 - 2.50 0.1204 250.5924116 -251.0515276 -0.4591160 - 2.67 0.0806 238.6546513 -239.0633288 -0.4086775 - 2.83 0.0540 226.7794421 -227.1421598 -0.3627177 - 3.00 0.0365 214.8287994 -215.1602697 -0.3314702 - 3.17 0.0250 202.9238443 -203.2254107 -0.3015664 - 3.33 0.0168 190.9866614 -191.2643690 -0.2777075 - 3.50 0.0115 179.0458199 -179.3022466 -0.2564267 - 3.67 0.0076 167.1386565 -167.3736427 -0.2349862 - 3.83 0.0054 155.1572183 -155.3755787 -0.2183603 - 4.00 0.0035 143.2867777 -143.4844194 -0.1976416 - 4.17 0.0025 131.2664114 -131.4496262 -0.1832149 - 4.33 0.0016 119.4290758 -119.5921943 -0.1631185 - 4.50 0.0011 107.3797768 -107.5288963 -0.1491195 - 4.67 0.0008 95.5626293 -95.6927491 -0.1301198 - 4.83 0.0004 83.5017171 -83.6170391 -0.1153220 - 5.00 0.0004 71.6853409 -71.7832469 -0.0979060 - 5.17 0.0001 59.6342310 -59.7158763 -0.0816453 - 5.33 0.0002 47.7970650 -47.8630152 -0.0659502 - 5.50 -0.0000 54.8139513 -54.8746332 -0.0606819 - 5.67 0.0001 93.3976308 -93.4774156 -0.0797848 - 5.83 -0.0001 153.3304021 -153.4393262 -0.1089241 - 6.00 0.0001 224.7782025 -224.9298289 -0.1516264 + -5.83 -0.0000240 425.7290146 -425.9970608 -0.2680462 + -5.67 0.0000396 425.7290094 -425.9995889 -0.2705794 + -5.50 0.0000863 425.7289987 -425.9974952 -0.2684965 + -5.33 0.0000837 425.7289759 -425.9989712 -0.2699953 + -5.17 0.0002642 425.7289367 -425.9982441 -0.2693075 + -5.00 0.0002479 425.7288613 -425.9981316 -0.2692703 + -4.83 0.0006056 425.7287409 -425.9990722 -0.2703313 + -4.67 0.0007030 425.7285335 -425.9973371 -0.2688036 + -4.50 0.0012396 425.7282103 -425.9997215 -0.2715112 + -4.33 0.0016425 425.7277011 -425.9968447 -0.2691436 + -4.17 0.0026026 425.7269312 -425.9999681 -0.2730369 + -4.00 0.0037686 425.7257611 -425.9968326 -0.2710714 + -3.83 0.0055314 425.7240054 -425.9996957 -0.2756903 + -3.67 0.0081104 425.7213914 -425.9973473 -0.2759558 + -3.50 0.0118512 425.7175207 -425.9989334 -0.2814127 + -3.33 0.0176584 425.7118056 -425.9982844 -0.2864788 + -3.17 0.0256274 425.7033592 -425.9978543 -0.2944951 + -3.00 0.0375779 425.6909323 -425.9994096 -0.3084773 + -2.83 0.0547925 425.6726827 -425.9967349 -0.3240522 + -2.67 0.0810258 425.6459180 -426.0004155 -0.3544975 + -2.50 0.1192368 425.6065862 -425.9958885 -0.3893022 + -2.33 0.1754827 425.5487504 -426.0009979 -0.4522474 + -2.17 0.2580809 425.4636883 -425.9955893 -0.5319010 + -2.00 0.3802176 425.3385701 -426.0009273 -0.6623572 + -1.83 0.5578338 425.1544727 -425.9960133 -0.8415407 + -1.67 0.8086510 424.8839530 -426.0000978 -1.1161448 + -1.50 1.1550771 424.4882807 -425.9972346 -1.5089540 + -1.33 1.6206819 423.9140609 -425.9986377 -2.0845767 + -1.17 2.2194771 423.0897287 -425.9995672 -2.9098385 + -1.00 2.9232493 421.9238706 -425.9996011 -4.0757305 + -0.83 3.6499885 420.3096845 -425.9946341 -5.6849496 + -0.67 4.2875477 418.1372837 -425.9265252 -7.7892415 + -0.50 4.7649139 415.3098836 -426.5643325 -11.2544488 + -0.33 5.0841880 411.7542803 -427.4923432 -15.7380629 + -0.17 5.2949238 407.4208690 -426.5719338 -19.1510648 + 0.00 5.4407185 402.2767844 -422.6367246 -20.3599401 + 0.17 5.5403711 396.2994504 -415.5377326 -19.2382822 + 0.33 5.5834735 389.4736947 -405.4228559 -15.9491612 + 0.50 5.5112765 381.7937061 -393.4704589 -11.6767528 + 0.67 5.2344226 373.2716184 -381.7454194 -8.4738010 + 0.83 4.6118264 363.9518632 -370.4155258 -6.4636627 + 1.00 3.6821911 353.9294523 -358.6283897 -4.6989373 + 1.17 2.7290929 343.3429012 -346.6705678 -3.3276666 + 1.33 1.9339954 332.3359875 -334.7128202 -2.3768328 + 1.50 1.3345076 321.0301459 -322.7578329 -1.7276870 + 1.67 0.9086888 309.5175425 -310.8062914 -1.2887489 + 1.83 0.6093134 297.8640816 -298.8485492 -0.9844676 + 2.00 0.4050575 286.1160201 -286.8990791 -0.7830589 + 2.17 0.2682730 274.3050294 -274.9400228 -0.6349934 + 2.33 0.1793688 262.4523084 -262.9911478 -0.5388393 + 2.50 0.1199418 250.5717312 -251.0321923 -0.4604612 + 2.67 0.0803480 238.6725180 -239.0825766 -0.4100586 + 2.83 0.0538007 226.7608275 -227.1249091 -0.3640816 + 3.00 0.0363805 214.8407750 -215.1735709 -0.3327960 + 3.17 0.0249309 202.9150705 -203.2179185 -0.3028480 + 3.33 0.0167785 190.9855058 -191.2644200 -0.2789142 + 3.50 0.0114896 179.0533306 -179.3109171 -0.2575865 + 3.67 0.0075613 167.1193806 -167.3554269 -0.2360463 + 3.83 0.0053818 155.1842458 -155.4036277 -0.2193819 + 4.00 0.0034928 143.2482862 -143.4468308 -0.1985446 + 4.17 0.0024991 131.3117769 -131.4958685 -0.1840917 + 4.33 0.0015548 119.3748864 -119.5387481 -0.1638617 + 4.50 0.0011161 107.4377494 -107.5875967 -0.1498473 + 4.67 0.0007460 95.5004414 -95.6311465 -0.1307051 + 4.83 0.0004503 83.5630182 -83.6789147 -0.1158965 + 5.00 0.0003599 71.6255225 -71.7238599 -0.0983374 + 5.17 0.0001085 59.6879753 -59.7700369 -0.0820616 + 5.33 0.0002019 47.7504048 -47.8166379 -0.0662331 + 5.50 -0.0000297 35.8128101 -35.8612182 -0.0484081 + 5.67 0.0001134 23.8752126 -23.9092126 -0.0340001 + 5.83 -0.0000664 11.9376043 -11.9526985 -0.0150942 + 6.00 0.0000631 0.0000000 -0.0013988 -0.0013988 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0_4/Al001+H_fcp0.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp0_4/Al001+H_fcp0.esm1 index 70884021d..729c3fa4c 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0_4/Al001+H_fcp0.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0_4/Al001+H_fcp0.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 295.6436495 -295.9689780 -0.3253285 - -5.67 -0.0000 359.5555270 -359.9554012 -0.3998742 - -5.50 0.0001 405.2595392 -405.7086303 -0.4490911 - -5.33 0.0001 422.5855947 -423.0556101 -0.4700154 - -5.17 0.0002 422.6893547 -423.1588426 -0.4694879 - -5.00 0.0004 422.5741084 -423.0433456 -0.4692373 - -4.83 0.0004 422.6951982 -423.1657404 -0.4705422 - -4.67 0.0009 422.5731983 -423.0419468 -0.4687485 - -4.50 0.0010 422.6900166 -423.1617285 -0.4717120 - -4.33 0.0017 422.5817998 -423.0508891 -0.4690893 - -4.17 0.0023 422.6753475 -423.1485150 -0.4731675 - -4.00 0.0036 422.5964087 -423.0674098 -0.4710011 - -3.83 0.0052 422.6540891 -423.1297306 -0.4756414 - -3.67 0.0076 422.6115096 -423.0872527 -0.4757431 - -3.50 0.0111 422.6290241 -423.1099819 -0.4809578 - -3.33 0.0163 422.6199788 -423.1057541 -0.4857753 - -3.17 0.0240 422.6005782 -423.0936974 -0.4931192 - -3.00 0.0348 422.6125257 -423.1189876 -0.5064619 - -2.83 0.0513 422.5634343 -423.0840657 -0.5206314 - -2.67 0.0755 422.5751975 -423.1246740 -0.5494765 - -2.50 0.1121 422.5008286 -423.0823377 -0.5815091 - -2.33 0.1656 422.4817808 -423.1226284 -0.6408476 - -2.17 0.2454 422.3724590 -423.0876601 -0.7152011 - -2.00 0.3638 422.2761838 -423.1146410 -0.8384572 - -1.83 0.5377 422.0894725 -423.0974715 -1.0079990 - -1.67 0.7861 421.8341654 -423.1038418 -1.2696764 - -1.50 1.1315 421.4618910 -423.1083593 -1.6464683 - -1.33 1.5994 420.8917958 -423.0938366 -2.2020409 - -1.17 2.2034 420.1128656 -423.1174222 -3.0045565 - -1.00 2.9189 418.9456363 -423.0904048 -4.1447685 - -0.83 3.6615 417.3860245 -423.1142360 -5.7282115 - -0.67 4.3165 415.2102079 -423.0183184 -7.8081106 - -0.50 4.7982 412.4269307 -423.6803466 -11.2534160 - -0.33 5.0931 408.8680497 -424.5899744 -15.7219247 - -0.17 5.2344 404.5602247 -423.6803837 -19.1201590 - 0.00 5.2651 399.4376522 -419.7429969 -20.3053447 - 0.17 5.2159 393.5061548 -412.6371717 -19.1310169 - 0.33 5.0957 386.7958936 -402.5376754 -15.7417818 - 0.50 4.8859 379.2711444 -390.5537012 -11.2825568 - 0.67 4.5594 371.0456335 -378.9080174 -7.8623838 - 0.83 4.1311 362.0685431 -367.9120119 -5.8434688 - 1.00 3.6490 352.5158195 -356.9194678 -4.4036483 - 1.17 3.1697 342.3496407 -345.8292698 -3.4796292 - 1.33 2.6252 331.7446379 -334.5109185 -2.7662806 - 1.50 1.9694 320.7054716 -322.7529224 -2.0474509 - 1.67 1.3642 309.3807812 -310.8103588 -1.4295776 - 1.83 0.9091 297.8468612 -298.8533697 -1.0065085 - 2.00 0.5916 286.1502774 -286.8892158 -0.7389385 - 2.17 0.3852 274.4020655 -274.9541325 -0.5520670 - 2.33 0.2493 262.5371881 -262.9738933 -0.4367053 - 2.50 0.1615 250.7022343 -251.0511432 -0.3489089 - 2.67 0.1040 238.7671113 -239.0636546 -0.2965433 - 2.83 0.0679 226.8903017 -227.1419059 -0.2516041 - 3.00 0.0444 214.9363792 -215.1604411 -0.2240619 - 3.17 0.0292 203.0265104 -203.2253291 -0.1988188 - 3.33 0.0192 191.0839721 -191.2643573 -0.1803852 - 3.50 0.0125 179.1373761 -179.3023507 -0.1649746 - 3.67 0.0085 167.2240736 -167.3734508 -0.1493772 - 3.83 0.0054 155.2368598 -155.3758497 -0.1389898 - 4.00 0.0038 143.3598639 -143.4840812 -0.1242173 - 4.17 0.0023 131.3339399 -131.4500165 -0.1160766 - 4.33 0.0017 119.4897856 -119.5917688 -0.1019832 - 4.50 0.0010 107.4351457 -107.5293386 -0.0941929 - 4.67 0.0007 95.6110266 -95.6923088 -0.0812823 - 4.83 0.0004 83.5448818 -83.6174589 -0.0725771 - 5.00 0.0003 71.7215219 -71.7828647 -0.0613429 - 5.17 0.0002 59.6651337 -59.7162057 -0.0510720 - 5.33 0.0000 47.8211229 -47.8627510 -0.0416281 - 5.50 0.0001 54.7018160 -54.7523976 -0.0505816 - 5.67 -0.0001 92.9344607 -93.0321236 -0.0976630 - 5.83 0.0001 152.3747119 -152.5378585 -0.1631466 - 6.00 -0.0001 223.2588513 -223.5052984 -0.2464471 + -5.83 0.0000915 422.6490649 -423.1030990 -0.4540341 + -5.67 -0.0000191 422.6490614 -423.1056971 -0.4566356 + -5.50 0.0001019 422.6490563 -423.1035707 -0.4545144 + -5.33 0.0001315 422.6490376 -423.1050396 -0.4560020 + -5.17 0.0001786 422.6489985 -423.1043582 -0.4553596 + -5.00 0.0003829 422.6489293 -423.1041662 -0.4552370 + -4.83 0.0004359 422.6488048 -423.1052122 -0.4564074 + -4.67 0.0008597 422.6486066 -423.1033561 -0.4547495 + -4.50 0.0010289 422.6482826 -423.1058654 -0.4575829 + -4.33 0.0017356 422.6477912 -423.1028720 -0.4550808 + -4.17 0.0023441 422.6470378 -423.1060921 -0.4590543 + -4.00 0.0036360 422.6459140 -423.1028897 -0.4569756 + -3.83 0.0051572 422.6442321 -423.1057825 -0.4615504 + -3.67 0.0075725 422.6417472 -423.1034457 -0.4616984 + -3.50 0.0111083 422.6380880 -423.1049787 -0.4668907 + -3.33 0.0162834 422.6327059 -423.1044207 -0.4717148 + -3.17 0.0239844 422.6247950 -423.1038690 -0.4790740 + -3.00 0.0348102 422.6131710 -423.1055658 -0.4923948 + -2.83 0.0513055 422.5961376 -423.1027430 -0.5066053 + -2.67 0.0755463 422.5711460 -423.1065636 -0.5354176 + -2.50 0.1121420 422.5344164 -423.1019197 -0.5675033 + -2.33 0.1656458 422.4802894 -423.1071087 -0.6268192 + -2.17 0.2454488 422.4004406 -423.1016697 -0.7012291 + -2.00 0.3638753 422.2824859 -423.1069807 -0.8244947 + -1.83 0.5378419 422.1080561 -423.1021549 -0.9940988 + -1.67 0.7862927 421.8502491 -423.1060917 -1.2558425 + -1.50 1.1317177 421.4707030 -423.1034281 -1.6327251 + -1.33 1.5997887 420.9161389 -423.1045934 -2.1884545 + -1.17 2.2038423 420.1146374 -423.1057789 -2.9911415 + -1.00 2.9195506 418.9739104 -423.1055640 -4.1316536 + -0.83 3.6621595 417.3853791 -423.1008081 -5.7154291 + -0.67 4.3172674 415.2367312 -423.0325609 -7.7958297 + -0.50 4.7988887 412.4287039 -423.6703943 -11.2416904 + -0.33 5.0937491 408.8876278 -424.5985355 -15.7109077 + -0.17 5.2351130 404.5678652 -423.6777860 -19.1099208 + 0.00 5.2659561 399.4471881 -419.7431979 -20.2960098 + 0.17 5.2167446 393.5204753 -412.6431907 -19.1227154 + 0.33 5.0963628 386.7951516 -402.5297729 -15.7346213 + 0.50 4.8859956 379.2899117 -390.5665816 -11.2766699 + 0.67 4.5588783 371.0373899 -378.8951249 -7.8577350 + 0.83 4.1298731 362.0875019 -367.9275328 -5.8400310 + 1.00 3.6473890 352.5053958 -356.9065864 -4.4011906 + 1.17 3.1678732 342.3641503 -345.8419603 -3.4778100 + 1.33 2.6235814 331.7382315 -334.5027308 -2.7644992 + 1.50 1.9683336 320.7118526 -322.7574055 -2.0455529 + 1.67 1.3637687 309.3830808 -310.8107476 -1.4276668 + 1.83 0.9090071 297.8433097 -298.8479155 -1.0046058 + 2.00 0.5917192 286.1624783 -286.8995113 -0.7370329 + 2.17 0.3853264 274.3895252 -274.9396576 -0.5501324 + 2.33 0.2494597 262.5566403 -262.9914627 -0.4348223 + 2.50 0.1616283 250.6849060 -251.0319301 -0.3470241 + 2.67 0.1040693 238.7880257 -239.0827819 -0.2947562 + 2.83 0.0679180 226.8749183 -227.1247629 -0.2498446 + 3.00 0.0444592 214.9512454 -215.1736592 -0.2224138 + 3.17 0.0292341 203.0206533 -203.2178837 -0.1972304 + 3.33 0.0192644 191.0855144 -191.2644082 -0.1788938 + 3.50 0.0124860 179.1473844 -179.3109663 -0.1635819 + 3.67 0.0084602 167.2073029 -167.3553507 -0.1480478 + 3.83 0.0053905 155.2659165 -155.4037198 -0.1378033 + 4.00 0.0038208 143.3236809 -143.4467336 -0.1230527 + 4.17 0.0022821 131.3808636 -131.4959610 -0.1150974 + 4.33 0.0017037 119.4376804 -119.5386688 -0.1009884 + 4.50 0.0009724 107.4942414 -107.5876566 -0.0934152 + 4.67 0.0007497 95.5506443 -95.6311101 -0.0804658 + 4.83 0.0004342 83.6069352 -83.6789258 -0.0719907 + 5.00 0.0002580 71.6631572 -71.7238732 -0.0607160 + 5.17 0.0002199 59.7193374 -59.7700019 -0.0506645 + 5.33 0.0000243 47.7754873 -47.8166899 -0.0412026 + 5.50 0.0001470 35.8316273 -35.8611550 -0.0295277 + 5.67 -0.0000802 23.8877519 -23.9092804 -0.0215285 + 5.83 0.0001111 11.9438805 -11.9526327 -0.0087522 + 6.00 -0.0000860 0.0000000 -0.0014561 -0.0014561 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp0_5/Al001+H_fcp0.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp0_5/Al001+H_fcp0.esm1 index 9f125a89d..f03b53eb4 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp0_5/Al001+H_fcp0.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp0_5/Al001+H_fcp0.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 294.3550531 -294.7111044 -0.3560513 - -5.67 -0.0000 357.9606609 -358.4030325 -0.4423716 - -5.50 0.0002 403.4479804 -403.9475179 -0.4995376 - -5.33 0.0001 420.6924052 -421.2158412 -0.5234360 - -5.17 0.0003 420.7957003 -421.3185904 -0.5228901 - -5.00 0.0004 420.6809451 -421.2036295 -0.5226844 - -4.83 0.0005 420.8014762 -421.3254622 -0.5239861 - -4.67 0.0009 420.6799977 -421.2022296 -0.5222319 - -4.50 0.0011 420.7962559 -421.3214771 -0.5252212 - -4.33 0.0018 420.6884950 -421.2111223 -0.5226273 - -4.17 0.0024 420.7815662 -421.3083320 -0.5267657 - -4.00 0.0037 420.7029445 -421.2275609 -0.5246164 - -3.83 0.0051 420.7602906 -421.2896376 -0.5293470 - -3.67 0.0076 420.7178561 -421.2473117 -0.5294556 - -3.50 0.0109 420.7352160 -421.2699772 -0.5347612 - -3.33 0.0161 420.7261806 -421.2657341 -0.5395535 - -3.17 0.0235 420.7068355 -421.2537582 -0.5469227 - -3.00 0.0341 420.7187739 -421.2789189 -0.5601449 - -2.83 0.0500 420.6700293 -421.2441565 -0.5741272 - -2.67 0.0737 420.6820356 -421.2845946 -0.6025590 - -2.50 0.1093 420.6085348 -421.2424207 -0.6338860 - -2.33 0.1615 420.5904530 -421.2825728 -0.6921198 - -2.17 0.2396 420.4830306 -421.2477065 -0.7646759 - -2.00 0.3559 420.3893027 -421.2746306 -0.8853279 - -1.83 0.5279 420.2065055 -421.2574688 -1.0509634 - -1.67 0.7741 419.9565317 -421.2638795 -1.3073478 - -1.50 1.1180 419.5914166 -421.2683143 -1.6768977 - -1.33 1.5860 419.0306160 -421.2539069 -2.2232908 - -1.17 2.1935 418.2628367 -421.2773577 -3.0145211 - -1.00 2.9170 417.1084236 -421.2504791 -4.1420555 - -0.83 3.6726 415.5616165 -421.2741839 -5.7125674 - -0.67 4.3447 413.3971027 -421.1783643 -7.7812615 - -0.50 4.8426 410.6205848 -421.8403376 -11.2197528 - -0.33 5.1435 407.0619836 -422.7499649 -15.6879813 - -0.17 5.2678 402.7468636 -421.8404392 -19.0935757 - 0.00 5.2507 397.6123598 -417.9029168 -20.2905570 - 0.17 5.1277 391.6714901 -410.7973017 -19.1258116 - 0.33 4.9298 384.9653437 -400.6975158 -15.7321721 - 0.50 4.6546 377.4701106 -388.7139259 -11.2438153 - 0.67 4.2709 369.3092377 -377.0677104 -7.7584728 - 0.83 3.7778 360.4413681 -366.0725296 -5.6311615 - 1.00 3.2446 351.0515899 -355.0720080 -4.0204181 - 1.17 2.7765 341.1098412 -344.0107619 -2.9009208 - 1.33 2.4203 330.7870281 -333.0042097 -2.2171816 - 1.50 2.1577 320.0586796 -321.9255276 -1.8668481 - 1.67 1.8436 309.0172653 -310.5949106 -1.5776454 - 1.83 1.3896 297.6971718 -298.8534155 -1.1562438 - 2.00 0.9480 286.1423607 -286.8933186 -0.7509580 - 2.17 0.6201 274.4810464 -274.9538100 -0.4727636 - 2.33 0.3966 262.6668624 -262.9740602 -0.3071978 - 2.50 0.2555 250.8592811 -251.0509960 -0.1917149 - 2.67 0.1629 238.9372311 -239.0638009 -0.1265698 - 2.83 0.1036 227.0639760 -227.1417645 -0.0777885 - 3.00 0.0654 215.1083301 -215.1605676 -0.0522375 - 3.17 0.0422 203.1931961 -203.2252283 -0.0320321 - 3.33 0.0272 191.2435128 -191.2644222 -0.0209094 - 3.50 0.0173 179.2885115 -179.3023302 -0.0138187 - 3.67 0.0111 167.3659189 -167.3734208 -0.0075019 - 3.83 0.0070 155.3692823 -155.3759331 -0.0066508 - 4.00 0.0048 143.4821399 -143.4839445 -0.0018047 - 4.17 0.0029 131.4465465 -131.4502028 -0.0036563 - 4.33 0.0021 119.5918402 -119.5915397 0.0003005 - 4.50 0.0011 107.5275135 -107.5296008 -0.0020874 - 4.67 0.0009 95.6926653 -95.6920253 0.0006399 - 4.83 0.0004 83.6168446 -83.6177501 -0.0009055 - 5.00 0.0004 71.7827144 -71.7825802 0.0001342 - 5.17 0.0002 59.7165976 -59.7164692 0.0001284 - 5.33 0.0001 47.8618911 -47.8625220 -0.0006308 - 5.50 0.0001 54.6520066 -54.6735181 -0.0215115 - 5.67 -0.0000 92.6615572 -92.7444974 -0.0829402 - 5.83 0.0001 151.7917084 -151.9557379 -0.1640296 - 6.00 -0.0001 222.3224080 -222.5853016 -0.2628936 + -5.83 0.0001296 420.7411332 -421.2621260 -0.5209928 + -5.67 -0.0000476 420.7411229 -421.2647432 -0.5236204 + -5.50 0.0001683 420.7411120 -421.2625876 -0.5214756 + -5.33 0.0000934 420.7410814 -421.2640929 -0.5230115 + -5.17 0.0002562 420.7410318 -421.2633715 -0.5223397 + -5.00 0.0003544 420.7409446 -421.2632194 -0.5222748 + -4.83 0.0005105 420.7408024 -421.2642292 -0.5234268 + -4.67 0.0008623 420.7405786 -421.2624022 -0.5218236 + -4.50 0.0010833 420.7402259 -421.2648922 -0.5246663 + -4.33 0.0017681 420.7396991 -421.2619066 -0.5222075 + -4.17 0.0023635 420.7389052 -421.2651311 -0.5262259 + -4.00 0.0036985 420.7377367 -421.2619124 -0.5241757 + -3.83 0.0051183 420.7360031 -421.2648320 -0.5288289 + -3.67 0.0075671 420.7334698 -421.2624601 -0.5289904 + -3.50 0.0109125 420.7297671 -421.2640334 -0.5342662 + -3.33 0.0160945 420.7243675 -421.2634337 -0.5390662 + -3.17 0.0234833 420.7164737 -421.2629213 -0.5464477 + -3.00 0.0340600 420.7049413 -421.2645849 -0.5596436 + -2.83 0.0499921 420.6881199 -421.2617857 -0.5736659 + -2.67 0.0736550 420.6635406 -421.2655951 -0.6020544 + -2.50 0.1093462 420.6275178 -421.2609484 -0.6334306 + -2.33 0.1614968 420.5745321 -421.2661548 -0.6916228 + -2.17 0.2396024 420.4964642 -421.2606842 -0.7642200 + -2.00 0.3559417 420.3811927 -421.2660391 -0.8848465 + -1.83 0.5279209 420.2106587 -421.2611603 -1.0505016 + -1.67 0.7740561 419.9582747 -421.2651551 -1.3068805 + -1.50 1.1179244 419.5860154 -421.2624334 -1.6764180 + -1.33 1.5858969 419.0408360 -421.2636514 -2.2228154 + -1.17 2.1934666 418.2507996 -421.2647955 -3.0139959 + -1.00 2.9169291 417.1230751 -421.2646052 -4.1415300 + -0.83 3.6725640 415.5478787 -421.2598466 -5.7119680 + -0.67 4.3447085 413.4109180 -421.1915757 -7.7806577 + -0.50 4.8427038 410.6103776 -421.8294625 -11.2190850 + -0.33 5.1436089 407.0702020 -422.7575183 -15.6873163 + -0.17 5.2678863 402.7439984 -421.8368878 -19.0928893 + 0.00 5.2507912 397.6122582 -417.9021459 -20.2898877 + 0.17 5.1278004 391.6771521 -410.8023295 -19.1251774 + 0.33 4.9298807 384.9571080 -400.6886770 -15.7315690 + 0.50 4.6547208 377.4824868 -388.7257846 -11.2432978 + 0.67 4.2709944 369.2959076 -377.0539045 -7.7579969 + 0.83 3.7777885 360.4562157 -366.0870154 -5.6307997 + 1.00 3.2445865 351.0380983 -355.0582010 -4.0201027 + 1.17 2.7764597 341.1218368 -344.0225533 -2.9007165 + 1.33 2.4202625 330.7786135 -332.9956351 -2.2170216 + 1.50 2.1576412 320.0631617 -321.9299259 -1.8667643 + 1.67 1.8434794 309.0177183 -310.5953159 -1.5775976 + 1.83 1.3895514 297.6917612 -298.8479793 -1.1562181 + 2.00 0.9479589 286.1526094 -286.9035741 -0.7509647 + 2.17 0.6200270 274.4666452 -274.9393942 -0.4727491 + 2.33 0.3965821 262.6843313 -262.9915558 -0.3072246 + 2.50 0.2555339 250.8401669 -251.0318650 -0.1916981 + 2.67 0.1629084 238.9562456 -239.0828450 -0.1265994 + 2.83 0.1036096 227.0469258 -227.1246974 -0.0777717 + 3.00 0.0653538 215.1214678 -215.1737256 -0.0522578 + 3.17 0.0422143 203.1857957 -203.2178193 -0.0320235 + 3.33 0.0271614 191.2435564 -191.2644678 -0.0209114 + 3.50 0.0173509 179.2970869 -179.3109143 -0.0138274 + 3.67 0.0111341 167.3479125 -167.3553930 -0.0074805 + 3.83 0.0070432 155.3970063 -155.4036886 -0.0066823 + 4.00 0.0048274 143.4449939 -143.4467531 -0.0017591 + 4.17 0.0028744 131.4922426 -131.4959530 -0.0037104 + 4.33 0.0020673 119.5390318 -119.5386661 0.0003657 + 4.50 0.0010975 107.5855106 -107.5876683 -0.0021577 + 4.67 0.0009293 95.6318069 -95.6310912 0.0007157 + 4.83 0.0004369 83.6779685 -83.6789495 -0.0009810 + 5.00 0.0003659 71.7240551 -71.7238472 0.0002079 + 5.17 0.0001722 59.7700889 -59.7700277 0.0000611 + 5.33 0.0000931 47.8160942 -47.8166665 -0.0005723 + 5.50 0.0001186 35.8620835 -35.8611741 0.0009094 + 5.67 -0.0000464 23.9080584 -23.9092671 -0.0012087 + 5.83 0.0001121 11.9540341 -11.9526395 0.0013947 + 6.00 -0.0000886 -0.0000000 -0.0014563 -0.0014563 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1.axsf b/NEB/examples/ESM_example/reference/Al001+H_fcp1.axsf index 11700c30c..05b4e2d07 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1.axsf +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1.axsf @@ -6,36 +6,36 @@ 0.0000000000 0.0000000000 12.0000047284 PRIMCOORD 1 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 - H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0011651461 + H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 0.0000000000 -0.0011747118 PRIMCOORD 2 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 0.7425485465 0.7425485465 1.3090816254 0.0000000000 0.0000000000 0.0008831575 + H 0.7386216612 0.7386216612 1.3145009089 0.0000000000 0.0000000000 0.0005467939 PRIMCOORD 3 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 1.4316904108 1.4316904108 0.7871398073 -0.0000000000 -0.0000000000 -0.0001417663 + H 1.4317204441 1.4317204441 0.8040646602 -0.0000000000 -0.0000000000 -0.0010189683 PRIMCOORD 4 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 - H 2.1209437473 2.1209437473 1.3090663316 -0.0000000000 -0.0000000000 0.0008981702 + H 2.1248514471 2.1248514471 1.3144731173 -0.0000000000 -0.0000000000 0.0005575983 PRIMCOORD 5 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 +Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 - H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 0.0000000000 -0.0011844877 +Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 + H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 -0.0000000000 -0.0011563747 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1.crd b/NEB/examples/ESM_example/reference/Al001+H_fcp1.crd index de357d857..692f0694f 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1.crd +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1.crd @@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr) Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 1.4032133932 1.4032133932 2.4738057576 + H 1.3957926555 1.3957926555 2.4840467193 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 2.7055027834 2.7055027834 1.4874786640 + H 2.7055595381 2.7055595381 1.5194620009 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 4.0080028256 4.0080028256 2.4737768565 + H 4.0153873081 4.0153873081 2.4839942007 LAST_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1.dat b/NEB/examples/ESM_example/reference/Al001+H_fcp1.dat index 5283ae653..7200a3080 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1.dat +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1.dat @@ -1,5 +1,5 @@ - 0.0000000000 0.0000000000 0.0317052373 - 0.2496897772 -0.0731753771 0.0149782215 - 0.4999908311 0.0161248543 0.0038576623 - 0.7503217146 -0.0731747217 0.0154028610 - 1.0000000000 -0.0002669603 0.0322315484 + 0.0000000000 0.0000000000 0.0319655338 + 0.2489531801 -0.0731859030 0.0329139312 + 0.4999992775 0.0163912623 0.0277275410 + 0.7510516399 -0.0731865171 0.0331425347 + 1.0000000000 -0.0002132129 0.0314665545 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1.in b/NEB/examples/ESM_example/reference/Al001+H_fcp1.in index cfad70f83..9181073c5 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1.in +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1.in @@ -15,8 +15,8 @@ END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = 'Al001+H_fcp1' - outdir = '/home/pietro/espresso-svn/tempdir/', - pseudo_dir = '/home/pietro/espresso-svn/pseudo/', + outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/', + pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/', / &SYSTEM ibrav = 0, diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1.int b/NEB/examples/ESM_example/reference/Al001+H_fcp1.int index 10e2ef50e..2a3c8eeb3 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1.int +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1.int @@ -1,251 +1,251 @@ 0.0000000000 0.0000000000 - 0.0040000000 -0.0000584059 - 0.0080000000 -0.0002310429 - 0.0120000000 -0.0005140402 - 0.0160000000 -0.0009035270 - 0.0200000000 -0.0013956323 - 0.0240000000 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-0.0044664562 + 0.9680000000 -0.0036142770 + 0.9720000000 -0.0028481427 + 0.9760000000 -0.0021718479 + 0.9800000000 -0.0015891874 + 0.9840000000 -0.0011039558 + 0.9880000000 -0.0007199478 + 0.9920000000 -0.0004409582 + 0.9960000000 -0.0002707816 + 1.0000000000 -0.0002132129 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1.out b/NEB/examples/ESM_example/reference/Al001+H_fcp1.out index 5860df586..f1044b360 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1.out +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1.out @@ -1,5 +1,5 @@ - Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 14:22:12 + Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 20:13: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -8,8 +8,9 @@ in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote - Parallel version (MPI), running on 4 processors - R & G space division: proc/nbgrp/npool/nimage = 4 + Parallel version (MPI & OpenMP), running on 2 processor cores + Number of MPI processes: 1 + Threads/MPI process: 2 parsing_file_name: Al001+H_fcp1.in Reading input from pw_1.in @@ -37,1062 +38,1142 @@ ------------------------------ iteration 1 ------------------------------ - tcpu = 0.2 self-consistency for image 1 - tcpu = 28.4 self-consistency for image 2 + tcpu = 0.0 self-consistency for image 1 + tcpu = 10.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 45.6 self-consistency for image 3 + tcpu = 23.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 77.5 self-consistency for image 4 + tcpu = 35.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 95.6 self-consistency for image 5 + tcpu = 48.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.538569 eV - activation energy (<-) = 0.538836 eV + activation energy (->) = 0.538615 eV + activation energy (<-) = 0.538828 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.1787017 1.169483 F - 3 -688.7788868 1.081279 F - 4 -689.1787739 1.172081 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.1787065 1.169271 F + 3 -688.7788696 1.080972 F + 4 -689.1787923 1.169426 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -4.954951 -0.068992 0.021865 - 3 -4.959825 -0.064117 0.021975 - 4 -4.958547 -0.065396 0.022085 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -4.955136 -0.068806 0.021865 + 3 -4.958921 -0.065021 0.021975 + 4 -4.959283 -0.064660 0.022085 + 5 -5.011804 -0.012139 0.022195 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 2 ------------------------------ - tcpu = 112.3 self-consistency for image 2 + tcpu = 57.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 124.7 self-consistency for image 3 + tcpu = 63.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 134.1 self-consistency for image 4 + tcpu = 68.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.526803 eV - activation energy (<-) = 0.527070 eV + activation energy (->) = 0.526801 eV + activation energy (<-) = 0.527014 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.1924146 1.145914 F - 3 -688.7906537 1.073354 F - 4 -689.1925395 1.145826 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.1924120 1.146209 F + 3 -688.7906838 1.074644 F + 4 -689.1925090 1.146207 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -4.955976 -0.067966 0.022372 - 3 -4.960550 -0.063393 0.022446 - 4 -4.960332 -0.063610 0.022566 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -4.956056 -0.067886 0.022371 + 3 -4.961138 -0.062805 0.022453 + 4 -4.960343 -0.063600 0.022560 + 5 -5.011804 -0.012139 0.022195 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 3 ------------------------------ - tcpu = 141.7 self-consistency for image 2 + tcpu = 73.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 159.0 self-consistency for image 3 + tcpu = 85.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 176.4 self-consistency for image 4 + tcpu = 97.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.352400 eV - activation energy (<-) = 0.352667 eV + activation energy (->) = 0.352374 eV + activation energy (<-) = 0.352588 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3538209 0.530781 F - 3 -688.9650565 0.925953 F - 4 -689.3538828 0.528999 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3537815 0.529251 F + 3 -688.9651103 0.924400 F + 4 -689.3538527 0.528533 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -4.892064 -0.131879 0.024425 - 3 -4.894195 -0.129747 0.024361 - 4 -4.894501 -0.129441 0.024487 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -4.891990 -0.131953 0.024421 + 3 -4.892570 -0.131372 0.024350 + 4 -4.894945 -0.128998 0.024481 + 5 -5.011804 -0.012139 0.022195 path length = 7.726 bohr inter-image distance = 1.932 bohr ------------------------------ iteration 4 ------------------------------ - tcpu = 188.2 self-consistency for image 2 + tcpu = 108.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 200.3 self-consistency for image 3 + tcpu = 120.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 212.2 self-consistency for image 4 + tcpu = 130.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.207802 eV - activation energy (<-) = 0.208069 eV + activation energy (->) = 0.207575 eV + activation energy (<-) = 0.207788 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3610439 0.493081 F - 3 -689.1096540 0.724876 F - 4 -689.3609023 0.480872 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3610949 0.492339 F + 3 -689.1099096 0.722628 F + 4 -689.3612502 0.491436 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -4.715837 -0.308106 0.020441 - 3 -4.710334 -0.313609 0.020617 - 4 -4.710610 -0.313333 0.020709 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -4.715116 -0.308826 0.020435 + 3 -4.715353 -0.308590 0.020715 + 4 -4.722501 -0.301442 0.020692 + 5 -5.011804 -0.012139 0.022195 path length = 7.919 bohr inter-image distance = 1.980 bohr ------------------------------ iteration 5 ------------------------------ - tcpu = 222.4 self-consistency for image 2 + tcpu = 143.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 229.7 self-consistency for image 3 + tcpu = 151.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 237.3 self-consistency for image 4 + tcpu = 158.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.219650 eV - activation energy (<-) = 0.219917 eV + activation energy (->) = 0.220109 eV + activation energy (<-) = 0.220323 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3775927 0.284939 F - 3 -689.0978067 0.750384 F - 4 -689.3774107 0.285699 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3778870 0.278575 F + 3 -689.0973754 0.750283 F + 4 -689.3778658 0.278398 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -4.890881 -0.133062 0.027407 - 3 -4.872011 -0.151931 0.027004 - 4 -4.884710 -0.139233 0.027147 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -4.890864 -0.133078 0.027395 + 3 -4.876508 -0.147434 0.027045 + 4 -4.889829 -0.134114 0.027316 + 5 -5.011804 -0.012139 0.022195 - path length = 7.876 bohr + path length = 7.875 bohr inter-image distance = 1.969 bohr ------------------------------ iteration 6 ------------------------------ - tcpu = 244.6 self-consistency for image 2 + tcpu = 166.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 249.9 self-consistency for image 3 + tcpu = 171.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 256.3 self-consistency for image 4 + tcpu = 178.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.206316 eV - activation energy (<-) = 0.206583 eV + activation energy (->) = 0.206534 eV + activation energy (<-) = 0.206747 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3776739 0.329339 F - 3 -689.1111406 0.736641 F - 4 -689.3775998 0.330105 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3777221 0.326368 F + 3 -689.1109511 0.736931 F + 4 -689.3777042 0.328108 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -4.980021 -0.043922 0.031426 - 3 -4.973234 -0.050708 0.031593 - 4 -4.978514 -0.045428 0.031353 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -4.978902 -0.045041 0.031415 + 3 -4.970643 -0.053299 0.031499 + 4 -4.978299 -0.045643 0.031368 + 5 -5.011804 -0.012139 0.022195 path length = 7.884 bohr inter-image distance = 1.971 bohr ------------------------------ iteration 7 ------------------------------ - tcpu = 261.7 self-consistency for image 2 + tcpu = 184.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 266.5 self-consistency for image 3 + tcpu = 189.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 271.2 self-consistency for image 4 + tcpu = 194.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.197279 eV - activation energy (<-) = 0.197546 eV + activation energy (->) = 0.197793 eV + activation energy (<-) = 0.198006 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3793313 0.315459 F - 3 -689.1201776 0.721722 F - 4 -689.3792874 0.315935 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3793931 0.315015 F + 3 -689.1196919 0.723279 F + 4 -689.3793801 0.314761 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.014513 -0.009429 0.032753 - 3 -5.006698 -0.017244 0.033125 - 4 -5.013840 -0.010103 0.032725 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.015200 -0.008742 0.032776 + 3 -5.006428 -0.017514 0.033109 + 4 -5.014563 -0.009379 0.032746 + 5 -5.011804 -0.012139 0.022195 path length = 7.880 bohr inter-image distance = 1.970 bohr ------------------------------ iteration 8 ------------------------------ - tcpu = 275.9 self-consistency for image 2 + tcpu = 199.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 285.6 self-consistency for image 3 + tcpu = 209.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 317.1 self-consistency for image 4 + tcpu = 221.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.071303 eV - activation energy (<-) = 0.071570 eV + activation energy (->) = 0.071431 eV + activation energy (<-) = 0.071644 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3844434 0.473245 F - 3 -689.2461533 0.407583 F - 4 -689.3844276 0.473617 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3844472 0.472793 F + 3 -689.2460541 0.408462 F + 4 -689.3844418 0.472905 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.070566 0.046624 0.033038 - 3 -4.931655 -0.092287 0.033646 - 4 -5.070258 0.046316 0.033030 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.070379 0.046436 0.033040 + 3 -4.932177 -0.091766 0.033638 + 4 -5.070334 0.046391 0.033030 + 5 -5.011804 -0.012139 0.022195 path length = 7.975 bohr inter-image distance = 1.994 bohr ------------------------------ iteration 9 ------------------------------ - tcpu = 327.8 self-consistency for image 2 + tcpu = 231.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 332.6 self-consistency for image 3 + tcpu = 236.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 337.5 self-consistency for image 4 + tcpu = 242.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.075386 eV - activation energy (<-) = 0.075653 eV + activation energy (->) = 0.075787 eV + activation energy (<-) = 0.076000 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3849229 0.395452 F - 3 -689.2420700 0.424855 F - 4 -689.3849040 0.395695 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3849683 0.392214 F + 3 -689.2416980 0.422564 F + 4 -689.3849457 0.392271 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.057596 0.033653 0.032801 - 3 -4.917263 -0.106680 0.033005 - 4 -5.057158 0.033216 0.032780 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.057880 0.033938 0.032818 + 3 -4.923388 -0.100555 0.032984 + 4 -5.057286 0.033344 0.032794 + 5 -5.011804 -0.012139 0.022195 - path length = 7.966 bohr + path length = 7.965 bohr inter-image distance = 1.991 bohr ------------------------------ iteration 10 ------------------------------ - tcpu = 342.3 self-consistency for image 2 + tcpu = 246.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 347.8 self-consistency for image 3 + tcpu = 252.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 354.4 self-consistency for image 4 + tcpu = 259.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.066273 eV - activation energy (<-) = 0.066540 eV + activation energy (->) = 0.066815 eV + activation energy (<-) = 0.067028 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3843126 0.422532 F - 3 -689.2511836 0.397735 F - 4 -689.3842769 0.422776 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3843791 0.418616 F + 3 -689.2506699 0.399607 F + 4 -689.3843571 0.418631 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.047950 0.024007 0.032186 - 3 -4.989336 -0.034606 0.036228 - 4 -5.047070 0.023127 0.032144 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.048285 0.024342 0.032214 + 3 -4.990044 -0.033898 0.036021 + 4 -5.047741 0.023799 0.032192 + 5 -5.011804 -0.012139 0.022195 - path length = 7.984 bohr + path length = 7.982 bohr inter-image distance = 1.996 bohr ------------------------------ iteration 11 ------------------------------ - tcpu = 359.8 self-consistency for image 2 + tcpu = 264.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 364.3 self-consistency for image 3 + tcpu = 269.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 369.8 self-consistency for image 4 + tcpu = 274.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.062203 eV - activation energy (<-) = 0.062470 eV + activation energy (->) = 0.063270 eV + activation energy (<-) = 0.063483 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3843934 0.355279 F - 3 -689.2552537 0.385829 F - 4 -689.3843770 0.355470 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3844360 0.353704 F + 3 -689.2542153 0.386233 F + 4 -689.3844303 0.353706 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.025793 0.001850 0.031461 - 3 -5.011128 -0.012814 0.037273 - 4 -5.025496 0.001553 0.031446 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.025950 0.002008 0.031479 + 3 -5.013851 -0.010092 0.037045 + 4 -5.025951 0.002008 0.031473 + 5 -5.011804 -0.012139 0.022195 - path length = 7.993 bohr - inter-image distance = 1.998 bohr + path length = 7.990 bohr + inter-image distance = 1.997 bohr ------------------------------ iteration 12 ------------------------------ - tcpu = 374.3 self-consistency for image 2 + tcpu = 279.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 384.4 self-consistency for image 3 + tcpu = 287.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 397.0 self-consistency for image 4 + tcpu = 299.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.018799 eV - activation energy (<-) = 0.019066 eV + activation energy (->) = 0.023727 eV + activation energy (<-) = 0.023940 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3832130 0.494419 F - 3 -689.2986576 0.057100 F - 4 -689.3832026 0.495278 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3858793 0.375107 F + 3 -689.2937577 0.136587 F + 4 -689.3858638 0.375413 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -4.994024 -0.029918 0.031405 - 3 -4.983747 -0.040196 0.037660 - 4 -4.993737 -0.030205 0.031399 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -4.997237 -0.026706 0.031418 + 3 -4.982169 -0.041774 0.037350 + 4 -4.996771 -0.027171 0.031412 + 5 -5.011804 -0.012139 0.022195 - path length = 8.324 bohr - inter-image distance = 2.081 bohr + path length = 8.223 bohr + inter-image distance = 2.056 bohr ------------------------------ iteration 13 ------------------------------ - tcpu = 407.1 self-consistency for image 2 + tcpu = 307.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 414.9 self-consistency for image 3 + tcpu = 313.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 424.7 self-consistency for image 4 + tcpu = 323.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.031204 eV - activation energy (<-) = 0.031471 eV + activation energy (->) = 0.034079 eV + activation energy (<-) = 0.034292 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3870980 0.148212 F - 3 -689.2862526 0.207858 F - 4 -689.3870797 0.148076 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3874885 0.135663 F + 3 -689.2834058 0.231291 F + 4 -689.3874403 0.135510 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.011358 -0.012584 0.031458 - 3 -4.985567 -0.038376 0.037092 - 4 -5.010961 -0.012981 0.031443 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.011439 -0.012504 0.031475 + 3 -4.985397 -0.038545 0.036948 + 4 -5.009935 -0.014008 0.031469 + 5 -5.011804 -0.012139 0.022195 - path length = 8.142 bohr - inter-image distance = 2.036 bohr + path length = 8.120 bohr + inter-image distance = 2.030 bohr ------------------------------ iteration 14 ------------------------------ - tcpu = 432.5 self-consistency for image 2 + tcpu = 330.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 437.3 self-consistency for image 3 + tcpu = 335.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 442.9 self-consistency for image 4 + tcpu = 341.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.030542 eV - activation energy (<-) = 0.030809 eV + activation energy (->) = 0.033154 eV + activation energy (<-) = 0.033367 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3874108 0.134637 F - 3 -689.2869144 0.195532 F - 4 -689.3873933 0.134571 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3877982 0.120764 F + 3 -689.2843311 0.215808 F + 4 -689.3877957 0.121020 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.009489 -0.014454 0.031496 - 3 -4.955383 -0.068559 0.035933 - 4 -5.009106 -0.014837 0.031477 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.009842 -0.014101 0.031524 + 3 -4.954025 -0.069917 0.035784 + 4 -5.009763 -0.014180 0.031529 + 5 -5.011804 -0.012139 0.022195 - path length = 8.156 bohr - inter-image distance = 2.039 bohr + path length = 8.134 bohr + inter-image distance = 2.034 bohr ------------------------------ iteration 15 ------------------------------ - tcpu = 447.6 self-consistency for image 2 + tcpu = 346.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 451.4 self-consistency for image 3 + tcpu = 350.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 454.1 self-consistency for image 4 + tcpu = 353.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.028761 eV - activation energy (<-) = 0.029028 eV + activation energy (->) = 0.031218 eV + activation energy (<-) = 0.031431 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3874527 0.132136 F - 3 -689.2886949 0.201085 F - 4 -689.3874553 0.132155 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3876839 0.118934 F + 3 -689.2862669 0.222144 F + 4 -689.3876910 0.118829 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.002610 -0.021333 0.031200 - 3 -5.007984 -0.015958 0.038004 - 4 -5.002855 -0.021088 0.031208 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.000106 -0.023837 0.031098 + 3 -5.010796 -0.013146 0.037896 + 4 -5.000317 -0.023626 0.031101 + 5 -5.011804 -0.012139 0.022195 - path length = 8.154 bohr - inter-image distance = 2.038 bohr + path length = 8.132 bohr + inter-image distance = 2.033 bohr ------------------------------ iteration 16 ------------------------------ - tcpu = 458.2 self-consistency for image 2 + tcpu = 357.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 463.3 self-consistency for image 3 + tcpu = 361.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 469.0 self-consistency for image 4 + tcpu = 367.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.027655 eV - activation energy (<-) = 0.027922 eV + activation energy (->) = 0.030233 eV + activation energy (<-) = 0.030446 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3885317 0.121327 F - 3 -689.2898011 0.188468 F - 4 -689.3885250 0.121431 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3885625 0.111179 F + 3 -689.2872516 0.210231 F + 4 -689.3885634 0.110778 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.017251 -0.006691 0.031845 - 3 -5.017631 -0.006312 0.038486 - 4 -5.017154 -0.006788 0.031845 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.014593 -0.009349 0.031818 + 3 -5.015896 -0.008047 0.038293 + 4 -5.014634 -0.009309 0.031814 + 5 -5.011804 -0.012139 0.022195 - path length = 8.158 bohr - inter-image distance = 2.039 bohr + path length = 8.137 bohr + inter-image distance = 2.034 bohr ------------------------------ iteration 17 ------------------------------ - tcpu = 473.7 self-consistency for image 2 + tcpu = 371.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 478.9 self-consistency for image 3 + tcpu = 376.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 484.5 self-consistency for image 4 + tcpu = 382.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.024570 eV - activation energy (<-) = 0.024836 eV + activation energy (->) = 0.026367 eV + activation energy (<-) = 0.026580 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3892961 0.058401 F - 3 -689.2928867 0.160466 F - 4 -689.3892949 0.058569 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3891086 0.056512 F + 3 -689.2911181 0.177133 F + 4 -689.3891085 0.057407 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.015660 -0.008283 0.032047 - 3 -5.019133 -0.004809 0.038677 - 4 -5.015723 -0.008219 0.032050 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.014133 -0.009809 0.032101 + 3 -5.016742 -0.007201 0.038536 + 4 -5.014185 -0.009758 0.032095 + 5 -5.011804 -0.012139 0.022195 - path length = 8.178 bohr - inter-image distance = 2.045 bohr + path length = 8.161 bohr + inter-image distance = 2.040 bohr ------------------------------ iteration 18 ------------------------------ - tcpu = 490.0 self-consistency for image 2 + tcpu = 387.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 493.4 self-consistency for image 3 + tcpu = 391.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 498.6 self-consistency for image 4 + tcpu = 397.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.024071 eV - activation energy (<-) = 0.024338 eV + activation energy (->) = 0.025720 eV + activation energy (<-) = 0.025934 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3890390 0.056746 F - 3 -689.2933853 0.156027 F - 4 -689.3890399 0.056974 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3888602 0.062858 F + 3 -689.2917644 0.173228 F + 4 -689.3888542 0.062965 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.007877 -0.016066 0.031797 - 3 -5.023588 -0.000354 0.038822 - 4 -5.008012 -0.015930 0.031802 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.007640 -0.016303 0.031805 + 3 -5.020199 -0.003744 0.038754 + 4 -5.007476 -0.016467 0.031801 + 5 -5.011804 -0.012139 0.022195 - path length = 8.181 bohr - inter-image distance = 2.045 bohr + path length = 8.166 bohr + inter-image distance = 2.041 bohr broyden uphill step : history is reset ------------------------------ iteration 19 ------------------------------ - tcpu = 501.7 self-consistency for image 2 + tcpu = 401.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 505.3 self-consistency for image 3 + tcpu = 405.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 508.1 self-consistency for image 4 + tcpu = 410.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.024044 eV - activation energy (<-) = 0.024311 eV + activation energy (->) = 0.025294 eV + activation energy (<-) = 0.025507 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3894587 0.053337 F - 3 -689.2934126 0.157119 F - 4 -689.3894572 0.053525 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3893046 0.057713 F + 3 -689.2921912 0.168430 F + 4 -689.3893040 0.057886 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.019014 -0.004928 0.032282 - 3 -5.018455 -0.005487 0.038833 - 4 -5.019036 -0.004907 0.032283 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.019394 -0.004548 0.032297 + 3 -5.024120 0.000178 0.038867 + 4 -5.019425 -0.004518 0.032298 + 5 -5.011804 -0.012139 0.022195 - path length = 8.183 bohr - inter-image distance = 2.046 bohr + path length = 8.168 bohr + inter-image distance = 2.042 bohr ------------------------------ iteration 20 ------------------------------ - tcpu = 511.7 self-consistency for image 2 + tcpu = 414.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 518.2 self-consistency for image 3 + tcpu = 419.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 527.5 self-consistency for image 4 + tcpu = 426.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.017965 eV - activation energy (<-) = 0.018232 eV + activation energy (->) = 0.020200 eV + activation energy (<-) = 0.020413 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3910544 0.080977 F - 3 -689.2994911 0.067459 F - 4 -689.3910771 0.081975 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3905452 0.037424 F + 3 -689.2972849 0.107791 F + 4 -689.3905520 0.037838 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.010354 -0.013588 0.032431 - 3 -5.016299 -0.007643 0.038821 - 4 -5.010922 -0.013021 0.032431 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.015722 -0.008221 0.032434 + 3 -5.018744 -0.005199 0.038862 + 4 -5.015840 -0.008102 0.032435 + 5 -5.011804 -0.012139 0.022195 - path length = 8.277 bohr - inter-image distance = 2.069 bohr + path length = 8.232 bohr + inter-image distance = 2.058 bohr ------------------------------ iteration 21 ------------------------------ - tcpu = 533.8 self-consistency for image 2 + tcpu = 431.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 538.4 self-consistency for image 3 + tcpu = 436.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 543.9 self-consistency for image 4 + tcpu = 442.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.018717 eV - activation energy (<-) = 0.018984 eV + activation energy (->) = 0.019358 eV + activation energy (<-) = 0.019572 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3905932 0.046570 F - 3 -689.2987395 0.081596 F - 4 -689.3905903 0.047030 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3906331 0.051856 F + 3 -689.2981265 0.092641 F + 4 -689.3906403 0.052275 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.008848 -0.015094 0.032197 - 3 -5.018689 -0.005253 0.038862 - 4 -5.008712 -0.015231 0.032194 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.010676 -0.013266 0.032186 + 3 -5.014923 -0.009020 0.038867 + 4 -5.010796 -0.013147 0.032190 + 5 -5.011804 -0.012139 0.022195 - path length = 8.258 bohr - inter-image distance = 2.065 bohr + path length = 8.249 bohr + inter-image distance = 2.062 bohr ------------------------------ iteration 22 ------------------------------ - tcpu = 548.8 self-consistency for image 2 + tcpu = 447.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 551.7 self-consistency for image 3 + tcpu = 450.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 554.5 self-consistency for image 4 + tcpu = 455.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.000000 eV - activation energy (<-) = 0.000267 eV + activation energy (->) = 0.018872 eV + activation energy (<-) = 0.019085 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3909289 0.043448 F - 3 -689.3848825 0.089191 F - 4 -689.3909316 0.043959 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.4308038 0.050104 F + 3 -689.2986132 0.082848 F + 4 -689.4308471 0.050507 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.019818 -0.004125 0.032653 - 3 -5.021638 -0.002305 0.038951 - 4 -5.019840 -0.004102 0.032654 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.021659 -0.002284 0.032587 + 3 -5.018784 -0.005159 0.038855 + 4 -5.021623 -0.002320 0.032587 + 5 -5.011804 -0.012139 0.022195 - path length = 8.261 bohr - inter-image distance = 2.065 bohr + path length = 8.256 bohr + inter-image distance = 2.064 bohr ------------------------------ iteration 23 ------------------------------ - tcpu = 557.3 self-consistency for image 2 + tcpu = 458.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 560.7 self-consistency for image 3 + tcpu = 461.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 565.7 self-consistency for image 4 + tcpu = 467.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.018137 eV - activation energy (<-) = 0.018404 eV + activation energy (->) = 0.018441 eV + activation energy (<-) = 0.018654 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3909647 0.045853 F - 3 -689.2993191 0.068949 F - 4 -689.3909675 0.046328 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3908150 0.038300 F + 3 -689.2990439 0.075993 F + 4 -689.3908182 0.038591 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.019082 -0.004861 0.032778 - 3 -5.022546 -0.001396 0.039021 - 4 -5.019094 -0.004848 0.032778 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.016643 -0.007299 0.032656 + 3 -5.016570 -0.007373 0.038839 + 4 -5.016661 -0.007281 0.032657 + 5 -5.011804 -0.012139 0.022195 - path length = 8.267 bohr + path length = 8.266 bohr inter-image distance = 2.067 bohr ------------------------------ iteration 24 ------------------------------ - tcpu = 569.2 self-consistency for image 2 + tcpu = 471.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 572.9 self-consistency for image 3 + tcpu = 474.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 580.0 self-consistency for image 4 + tcpu = 479.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.017656 eV - activation energy (<-) = 0.017923 eV + activation energy (->) = 0.018130 eV + activation energy (<-) = 0.018343 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3908624 0.036288 F - 3 -689.2998007 0.064113 F - 4 -689.3908650 0.036559 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3907307 0.028148 F + 3 -689.2993549 0.069071 F + 4 -689.3907271 0.028437 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.016302 -0.007641 0.032631 - 3 -5.021152 -0.002790 0.039063 - 4 -5.016318 -0.007625 0.032631 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.015877 -0.008065 0.032555 + 3 -5.018656 -0.005287 0.038891 + 4 -5.015703 -0.008240 0.032554 + 5 -5.011804 -0.012139 0.022195 - path length = 8.280 bohr - inter-image distance = 2.070 bohr + path length = 8.271 bohr + inter-image distance = 2.068 bohr ------------------------------ iteration 25 ------------------------------ - tcpu = 583.9 self-consistency for image 2 + tcpu = 482.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 589.8 self-consistency for image 3 + tcpu = 487.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 599.5 self-consistency for image 4 + tcpu = 495.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.016136 eV - activation energy (<-) = 0.016403 eV + activation energy (->) = 0.016691 eV + activation energy (<-) = 0.016904 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3904481 0.050269 F - 3 -689.3013206 0.031157 F - 4 -689.3904386 0.051668 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3903660 0.057499 F + 3 -689.3007940 0.033665 F + 4 -689.3903588 0.057947 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.015465 -0.008477 0.032862 - 3 -5.017266 -0.006676 0.038978 - 4 -5.015559 -0.008383 0.032861 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.023449 -0.000494 0.032799 + 3 -5.017287 -0.006656 0.039023 + 4 -5.023487 -0.000456 0.032803 + 5 -5.011804 -0.012139 0.022195 - path length = 8.392 bohr - inter-image distance = 2.098 bohr + path length = 8.316 bohr + inter-image distance = 2.079 bohr ------------------------------ iteration 26 ------------------------------ - tcpu = 605.4 self-consistency for image 2 + tcpu = 499.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 610.7 self-consistency for image 3 + tcpu = 504.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 617.8 self-consistency for image 4 + tcpu = 511.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.016125 eV - activation energy (<-) = 0.016392 eV + activation energy (->) = 0.016481 eV + activation energy (<-) = 0.016694 eV image energy (eV) error (eV/A) frozen - 1 -689.3174563 0.031705 T - 2 -689.3906316 0.014978 F - 3 -689.3013314 0.003858 F - 4 -689.3906310 0.015403 F - 5 -689.3177232 0.032232 T + 1 -689.3174848 0.031966 T + 2 -689.3899980 0.101055 F + 3 -689.3010040 0.007541 F + 4 -689.3899795 0.101843 F + 5 -689.3176980 0.031467 T image Fermi energy (eV) error (V) tot_charge - 1 -4.999548 -0.024395 0.021755 - 2 -5.013355 -0.010587 0.032606 - 3 -5.018747 -0.005196 0.039123 - 4 -5.013505 -0.010438 0.032608 - 5 -5.011818 -0.012125 0.022195 + 1 -5.000991 -0.022952 0.021755 + 2 -5.022546 -0.001396 0.032814 + 3 -5.010176 -0.013767 0.038822 + 4 -5.022505 -0.001437 0.032817 + 5 -5.011804 -0.012139 0.022195 - path length = 8.347 bohr - inter-image distance = 2.087 bohr + path length = 8.346 bohr + inter-image distance = 2.086 bohr + + ------------------------------ iteration 27 ------------------------------ + + tcpu = 515.4 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 518.9 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 524.9 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.016111 eV + activation energy (<-) = 0.016324 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3174848 0.031966 T + 2 -689.3902033 0.077030 F + 3 -689.3013741 0.013983 F + 4 -689.3901955 0.077633 F + 5 -689.3176980 0.031467 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -5.000991 -0.022952 0.021755 + 2 -5.021502 -0.002441 0.032791 + 3 -5.022897 -0.001046 0.039212 + 4 -5.021616 -0.002327 0.032797 + 5 -5.011804 -0.012139 0.022195 + + path length = 8.335 bohr + inter-image distance = 2.084 bohr + + ------------------------------ iteration 28 ------------------------------ + + tcpu = 528.5 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 532.7 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 538.5 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.016391 eV + activation energy (<-) = 0.016604 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3174848 0.031966 T + 2 -689.3906707 0.032914 F + 3 -689.3010935 0.027728 F + 4 -689.3906713 0.033143 F + 5 -689.3176980 0.031467 T + + image Fermi energy (eV) error (V) tot_charge + + 1 -5.000991 -0.022952 0.021755 + 2 -5.023002 -0.000941 0.032845 + 3 -5.023822 -0.000121 0.039243 + 4 -5.023135 -0.000807 0.032849 + 5 -5.011804 -0.012139 0.022195 + + path length = 8.319 bohr + inter-image distance = 2.080 bohr --------------------------------------------------------------------------- - neb: convergence achieved in 26 iterations + neb: convergence achieved in 28 iterations - NEB : 8m29.01s CPU 10m23.51s WALL + NEB : 10m54.33s CPU 9m 2.80s WALL - This run was terminated on: 14:32:36 8Feb2017 + This run was terminated on: 20:22: 7 26Aug2017 =------------------------------------------------------------------------------= JOB DONE. diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1.path b/NEB/examples/ESM_example/reference/Al001+H_fcp1.path index d41d7dbdf..16277551f 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1.path +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1.path @@ -1,42 +1,42 @@ RESTART INFORMATION - 26 + 28 50 0 NUMBER OF IMAGES 5 ENERGIES, POSITIONS AND GRADIENTS Image: 1 - -25.3319515024 - 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0 - 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 + -25.3319525509 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0 0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0 5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 0 0 0 - 0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000616568751 0 0 1 + 0.000000000000 0.000000000000 3.110553670000 0.000000000000 -0.000000000000 0.000621630713 0 0 1 Image: 2 - -25.3346406481 + -25.3346420834 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 - 1.403213393220 1.403213393220 2.473805757625 -0.000000000000 -0.000000000000 -0.000467346833 + 1.395792655485 1.395792655485 2.484046719327 -0.000000000000 -0.000000000000 -0.000289350881 Image: 3 - -25.3313589249 + -25.3313501830 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 - 2.705502783420 2.705502783420 1.487478664019 0.000000000000 0.000000000000 0.000075019521 + 2.705559538116 2.705559538116 1.519462000858 0.000000000000 0.000000000000 0.000539214826 Image: 4 - -25.3346406240 + -25.3346421060 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 4.008002825649 4.008002825649 2.473776856524 0.000000000000 0.000000000000 -0.000475291205 + 4.015387308081 4.015387308081 2.483994200662 0.000000000000 0.000000000000 -0.000295068301 Image: 5 - -25.3319613130 - 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 + -25.3319603863 + 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 - 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 5.411138430000 5.411138430000 3.110553670000 -0.000000000000 -0.000000000000 0.000626803874 + 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 3.110553670000 0.000000000000 0.000000000000 0.000611927110 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1.xyz b/NEB/examples/ESM_example/reference/Al001+H_fcp1.xyz index 82bfe29a4..3e62cbd38 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1.xyz +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1.xyz @@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 0.7425485465 0.7425485465 1.3090816254 + H 0.7386216612 0.7386216612 1.3145009089 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 1.4316904108 1.4316904108 0.7871398073 + H 1.4317204441 1.4317204441 0.8040646602 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 2.1209437473 2.1209437473 1.3090663316 + H 2.1248514471 2.1248514471 1.3144731173 5 Al 0.0000000000 0.0000000000 0.0000000000 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1_1/Al001+H_fcp1.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp1_1/Al001+H_fcp1.esm1 index a495927bf..0fc821725 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1_1/Al001+H_fcp1.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1_1/Al001+H_fcp1.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 293.9961989 -294.7111044 -0.7149055 - -5.67 -0.0000 357.5266778 -358.4030325 -0.8763547 - -5.50 0.0002 402.9600657 -403.9475179 -0.9874522 - -5.33 0.0001 420.1839977 -421.2158412 -1.0318435 - -5.17 0.0003 420.2871643 -421.3185904 -1.0314261 - -5.00 0.0004 420.1725447 -421.2036295 -1.0310848 - -4.83 0.0005 420.2929252 -421.3254622 -1.0325370 - -4.67 0.0009 420.1715875 -421.2022296 -1.0306421 - -4.50 0.0011 420.2876987 -421.3214771 -1.0337784 - -4.33 0.0018 420.1800588 -421.2111223 -1.0310635 - -4.17 0.0024 420.2730090 -421.3083320 -1.0353229 - -4.00 0.0037 420.1944701 -421.2275609 -1.0330908 - -3.83 0.0051 420.2517360 -421.2896376 -1.0379017 - -3.67 0.0076 420.2093380 -421.2473117 -1.0379738 - -3.50 0.0109 420.2266640 -421.2699772 -1.0433132 - -3.33 0.0161 420.2176241 -421.2657341 -1.0481100 - -3.17 0.0234 420.1982900 -421.2537582 -1.0554682 - -3.00 0.0340 420.2102025 -421.2789189 -1.0687163 - -2.83 0.0499 420.1615113 -421.2441565 -1.0826451 - -2.67 0.0735 420.1735055 -421.2845946 -1.1110892 - -2.50 0.1091 420.1001088 -421.2424207 -1.1423119 - -2.33 0.1611 420.0820840 -421.2825728 -1.2004888 - -2.17 0.2391 419.9748520 -421.2477065 -1.2728545 - -2.00 0.3552 419.8813338 -421.2746306 -1.3932969 - -1.83 0.5270 419.6988939 -421.2574688 -1.5585750 - -1.67 0.7729 419.4494035 -421.2638795 -1.8144760 - -1.50 1.1166 419.0849410 -421.2683143 -2.1833733 - -1.33 1.5845 418.5250271 -421.2539069 -2.7288797 - -1.17 2.1922 417.7583053 -421.2773577 -3.5190525 - -1.00 2.9161 416.6052079 -421.2504791 -4.6452712 - -0.83 3.6725 415.0597790 -421.2741839 -6.2144049 - -0.67 4.3457 412.8967152 -421.1783643 -8.2816490 - -0.50 4.8448 410.1214248 -421.8403376 -11.7189128 - -0.33 5.1467 406.5637661 -422.7499649 -16.1861988 - -0.17 5.2715 402.2490711 -421.8404392 -19.5913681 - 0.00 5.2542 397.1144475 -417.9029168 -20.7884692 - 0.17 5.1300 391.1729416 -410.7973017 -19.6243602 - 0.33 4.9300 384.4657964 -400.6975158 -16.2317194 - 0.50 4.6521 376.9695888 -388.7139259 -11.7443370 - 0.67 4.2655 368.8080744 -377.0677104 -8.2596360 - 0.83 3.7698 359.9404538 -366.0725296 -6.1320759 - 1.00 3.2346 350.5520771 -355.0720080 -4.5199309 - 1.17 2.7652 340.6133213 -344.0107619 -3.3974406 - 1.33 2.4083 330.2951720 -333.0042097 -2.7090376 - 1.50 2.1452 319.5733696 -321.9255276 -2.3521580 - 1.67 1.8311 308.5403927 -310.5949106 -2.0545180 - 1.83 1.3779 297.2306402 -298.8534155 -1.6227753 - 2.00 0.9375 285.6879958 -286.8933186 -1.2053228 - 2.17 0.6112 274.0403997 -274.9538100 -0.9134103 - 2.33 0.3893 262.2413673 -262.9740602 -0.7326930 - 2.50 0.2497 250.4499760 -251.0509960 -0.6010200 - 2.67 0.1583 238.5451089 -239.0638009 -0.5186920 - 2.83 0.1000 226.6896569 -227.1417645 -0.4521076 - 3.00 0.0626 214.7524422 -215.1605676 -0.4081254 - 3.17 0.0401 202.8560985 -203.2252283 -0.3691297 - 3.33 0.0256 190.9255561 -191.2644222 -0.3388661 - 3.50 0.0162 178.9899386 -179.3023302 -0.3123916 - 3.67 0.0103 167.0868625 -167.3734208 -0.2865583 - 3.83 0.0064 155.1099625 -155.3759331 -0.2659706 - 4.00 0.0044 143.2425154 -143.4839445 -0.2414291 - 4.17 0.0026 131.2268676 -131.4502028 -0.2233352 - 4.33 0.0018 119.3919350 -119.5915397 -0.1996047 - 4.50 0.0009 107.3476721 -107.5296008 -0.1819288 - 4.67 0.0008 95.5326336 -95.6920253 -0.1593917 - 4.83 0.0004 83.4769321 -83.6177501 -0.1408180 - 5.00 0.0003 71.6626412 -71.7825802 -0.1199390 - 5.17 0.0001 59.6166514 -59.7164692 -0.0998177 - 5.33 0.0001 47.7818234 -47.8625220 -0.0806986 - 5.50 0.0001 54.5689391 -54.6735181 -0.1045790 - 5.67 -0.0001 92.5370714 -92.7444974 -0.2074260 - 5.83 0.0001 151.5995832 -151.9557379 -0.3561547 - 6.00 -0.0001 222.0481751 -222.5853016 -0.5371265 + -5.83 0.0001316 420.2331283 -421.2621260 -1.0289977 + -5.67 -0.0000437 420.2331175 -421.2647432 -1.0316257 + -5.50 0.0001732 420.2331057 -421.2625876 -1.0294819 + -5.33 0.0000993 420.2330733 -421.2640929 -1.0310196 + -5.17 0.0002625 420.2330211 -421.2633715 -1.0303504 + -5.00 0.0003612 420.2329303 -421.2632194 -1.0302891 + -4.83 0.0005179 420.2327834 -421.2642292 -1.0314459 + -4.67 0.0008698 420.2325537 -421.2624022 -1.0298484 + -4.50 0.0010910 420.2321942 -421.2648922 -1.0326980 + -4.33 0.0017753 420.2316592 -421.2619066 -1.0302474 + -4.17 0.0023705 420.2308560 -421.2651311 -1.0342751 + -4.00 0.0037036 420.2296772 -421.2619124 -1.0322352 + -3.83 0.0051209 420.2279326 -421.2648320 -1.0368995 + -3.67 0.0075645 420.2253878 -421.2624601 -1.0370724 + -3.50 0.0109020 420.2216741 -421.2640334 -1.0423592 + -3.33 0.0160710 420.2162652 -421.2634337 -1.0471685 + -3.17 0.0234410 420.2083657 -421.2629213 -1.0545557 + -3.00 0.0339906 420.1968342 -421.2645849 -1.0677507 + -2.83 0.0498826 420.1800245 -421.2617857 -1.0817612 + -2.67 0.0734885 420.1554740 -421.2655951 -1.1101211 + -2.50 0.1090998 420.1195057 -421.2609484 -1.1414427 + -2.33 0.1611440 420.0666126 -421.2661548 -1.1995423 + -2.17 0.2391082 419.9886919 -421.2606842 -1.2719924 + -2.00 0.3552681 419.8736437 -421.2660391 -1.3923954 + -1.83 0.5270378 419.7034368 -421.2611603 -1.5577235 + -1.67 0.7729629 419.4515151 -421.2651551 -1.8136400 + -1.50 1.1166619 419.0798852 -421.2624334 -2.1825481 + -1.33 1.5845676 418.5355275 -421.2636514 -2.7281239 + -1.17 2.1922715 417.7465138 -421.2647955 -3.5182816 + -1.00 2.9161816 416.6199913 -421.2646052 -4.6446139 + -0.83 3.6726135 415.0461067 -421.2598466 -6.2137399 + -0.67 4.3457899 412.9104473 -421.1915757 -8.2811284 + -0.50 4.8448503 410.1110420 -421.8294625 -11.7184206 + -0.33 5.1466353 406.5716749 -422.7575183 -16.1858434 + -0.17 5.2713641 402.2458214 -421.8368878 -19.5910664 + 0.00 5.2539994 397.1139075 -417.9021459 -20.7882385 + 0.17 5.1298227 391.1781479 -410.8023295 -19.6241816 + 0.33 4.9298584 384.4571516 -400.6886770 -16.2315254 + 0.50 4.6520854 376.9815889 -388.7257846 -11.7441957 + 0.67 4.2655665 368.7944744 -377.0539045 -8.2594301 + 0.83 3.7698048 359.9550760 -366.0870154 -6.1319394 + 1.00 3.2346389 350.5384679 -355.0582010 -4.5197331 + 1.17 2.7652456 340.6252311 -344.0225533 -3.3973222 + 1.33 2.4083100 330.2867444 -332.9956351 -2.7088907 + 1.50 2.1452326 319.5778576 -321.9299259 -2.3520683 + 1.67 1.8310466 308.5408757 -310.5953159 -2.0544402 + 1.83 1.3778231 297.2252757 -298.8479793 -1.6227036 + 2.00 0.9375118 285.6982710 -286.9035741 -1.2053031 + 2.17 0.6111380 274.0260515 -274.9393942 -0.9133428 + 2.33 0.3892748 262.2588443 -262.9915558 -0.7327115 + 2.50 0.2496610 250.4309086 -251.0318650 -0.6009564 + 2.67 0.1582884 238.5641184 -239.0828450 -0.5187267 + 2.83 0.1000409 226.6726401 -227.1246974 -0.4520573 + 3.00 0.0626283 214.7655734 -215.1737256 -0.4081521 + 3.17 0.0401429 202.8487128 -203.2178193 -0.3691065 + 3.33 0.0256029 190.9256041 -191.2644678 -0.3388637 + 3.50 0.0161971 178.9985054 -179.3109143 -0.3124089 + 3.67 0.0102895 167.0688798 -167.3553930 -0.2865131 + 3.83 0.0064264 155.1376530 -155.4036886 -0.2660356 + 4.00 0.0043780 143.2054153 -143.4467531 -0.2413377 + 4.17 0.0025527 131.2725080 -131.4959530 -0.2234450 + 4.33 0.0018397 119.3391910 -119.5386661 -0.1994751 + 4.50 0.0009368 107.4055988 -107.5876683 -0.1820696 + 4.67 0.0008147 95.4718490 -95.6310912 -0.1592422 + 4.83 0.0003575 83.5379821 -83.6789495 -0.1409674 + 5.00 0.0003128 71.6040527 -71.7238472 -0.1197946 + 5.17 0.0001376 59.6700785 -59.7700277 -0.0999493 + 5.33 0.0000705 47.7360813 -47.8166665 -0.0805852 + 5.50 0.0001047 35.8020715 -35.8611741 -0.0591026 + 5.67 -0.0000532 23.8680496 -23.9092671 -0.0412175 + 5.83 0.0001097 11.9340295 -11.9526395 -0.0186099 + 6.00 -0.0000879 -0.0000000 -0.0014563 -0.0014563 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1_2/Al001+H_fcp1.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp1_2/Al001+H_fcp1.esm1 index f33b4b402..f275546fd 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1_2/Al001+H_fcp1.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1_2/Al001+H_fcp1.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 295.3029705 -295.9820031 -0.6790326 - -5.67 -0.0000 359.1438555 -359.9714788 -0.8276233 - -5.50 0.0001 404.7968768 -405.7268660 -0.9299892 - -5.33 0.0001 422.1035492 -423.0746644 -0.9711152 - -5.17 0.0002 422.2071864 -423.1778977 -0.9707113 - -5.00 0.0004 422.0920671 -423.0623991 -0.9703320 - -4.83 0.0004 422.2130124 -423.1847965 -0.9717840 - -4.67 0.0009 422.0911435 -423.0609993 -0.9698558 - -4.50 0.0010 422.2078195 -423.1807855 -0.9729660 - -4.33 0.0017 422.0997137 -423.0699408 -0.9702272 - -4.17 0.0024 422.1931418 -423.1675725 -0.9744307 - -4.00 0.0037 422.1142754 -423.0864612 -0.9721858 - -3.83 0.0052 422.1718719 -423.1487881 -0.9769162 - -3.67 0.0076 422.1293169 -423.1063045 -0.9769877 - -3.50 0.0111 422.1467860 -423.1290387 -0.9822528 - -3.33 0.0163 422.1377190 -423.1248070 -0.9870880 - -3.17 0.0240 422.1183057 -423.1127529 -0.9944472 - -3.00 0.0348 422.1301982 -423.1380420 -1.0078438 - -2.83 0.0513 422.0811170 -423.1031196 -1.0220026 - -2.67 0.0755 422.0928150 -423.1437301 -1.0509151 - -2.50 0.1120 422.0184739 -423.1013900 -1.0829161 - -2.33 0.1654 421.9993867 -423.1416857 -1.1422989 - -2.17 0.2451 421.8901242 -423.1067116 -1.2165873 - -2.00 0.3634 421.7938922 -423.1336986 -1.3398064 - -1.83 0.5371 421.6073244 -423.1165231 -1.5091988 - -1.67 0.7853 421.3522355 -423.1228987 -1.7706631 - -1.50 1.1304 420.9802951 -423.1274123 -2.1471172 - -1.33 1.5982 420.4107152 -423.1128917 -2.7021765 - -1.17 2.2021 419.6324370 -423.1364774 -3.5040404 - -1.00 2.9179 418.4661025 -423.1094573 -4.6433548 - -0.83 3.6610 416.9074748 -423.1332939 -6.2258191 - -0.67 4.3170 414.7327730 -423.0373683 -8.3045953 - -0.50 4.7997 411.9504849 -423.6994069 -11.7489220 - -0.33 5.0957 408.3924127 -424.6090224 -16.2166097 - -0.17 5.2378 404.0849730 -423.6994450 -19.6144720 - 0.00 5.2689 398.9622857 -419.7620450 -20.7997593 - 0.17 5.2191 393.0301160 -412.6562314 -19.6261154 - 0.33 5.0977 386.3186693 -402.5567270 -16.2380577 - 0.50 4.8861 378.7924746 -390.5727549 -11.7802803 - 0.67 4.5579 370.5654338 -378.9270777 -8.3616439 - 0.83 4.1277 361.5871176 -367.9310696 -6.3439520 - 1.00 3.6436 352.0336206 -356.9388003 -4.9051797 - 1.17 3.1610 341.8675675 -345.8457910 -3.9782235 - 1.33 2.6102 331.2640155 -334.5191944 -3.2551789 - 1.50 1.9504 320.2286029 -322.7541028 -2.5254999 - 1.67 1.3462 308.9104968 -310.8100767 -1.8995798 - 1.83 0.8937 297.3859007 -298.8534102 -1.4675094 - 2.00 0.5793 285.7010135 -286.8891926 -1.1881791 - 2.17 0.3756 273.9663387 -274.9541461 -0.9878074 - 2.33 0.2418 262.1165456 -262.9738858 -0.8573402 - 2.50 0.1558 250.2977483 -251.0511465 -0.7533982 - 2.67 0.0996 238.3797501 -239.0636543 -0.6839042 - 2.83 0.0646 226.5206509 -227.1419041 -0.6212532 - 3.00 0.0419 214.5850196 -215.1604443 -0.5754247 - 3.17 0.0273 202.6937699 -203.2253251 -0.5315552 - 3.33 0.0178 190.7701707 -191.2643618 -0.4941911 - 3.50 0.0114 178.8427357 -179.3023462 -0.4596105 - 3.67 0.0077 166.9487128 -167.3734550 -0.4247422 - 3.83 0.0048 154.9809841 -155.3758459 -0.3948618 - 4.00 0.0034 143.1234315 -143.4840843 -0.3606528 - 4.17 0.0020 131.1171874 -131.4500140 -0.3328266 - 4.33 0.0015 119.2925494 -119.5917707 -0.2992212 - 4.50 0.0008 107.2577010 -107.5293373 -0.2716363 - 4.67 0.0006 95.4531332 -95.6923097 -0.2391765 - 4.83 0.0004 83.4068332 -83.6174584 -0.2106252 - 5.00 0.0002 71.6030536 -71.7828650 -0.1798114 - 5.17 0.0002 59.5665183 -59.7162055 -0.1496872 - 5.33 0.0000 47.7421257 -47.8627512 -0.1206255 - 5.50 0.0001 54.6206964 -54.7532161 -0.1325197 - 5.67 -0.0001 92.8146968 -93.0351012 -0.2204044 - 5.83 0.0001 152.1913457 -152.5438871 -0.3525413 - 6.00 -0.0001 222.9980687 -223.5148262 -0.5167575 + -5.83 0.0000926 422.1197027 -423.0912826 -0.9715799 + -5.67 -0.0000112 422.1196989 -423.0938789 -0.9741801 + -5.50 0.0001050 422.1196924 -423.0917547 -0.9720623 + -5.33 0.0001425 422.1196716 -423.0932213 -0.9735497 + -5.17 0.0001835 422.1196290 -423.0925422 -0.9729131 + -5.00 0.0003952 422.1195553 -423.0923481 -0.9727928 + -4.83 0.0004439 422.1194246 -423.0933957 -0.9739711 + -4.67 0.0008723 422.1192189 -423.0915385 -0.9723196 + -4.50 0.0010406 422.1188855 -423.0940483 -0.9751628 + -4.33 0.0017481 422.1183829 -423.0910552 -0.9726722 + -4.17 0.0023596 422.1176163 -423.0942742 -0.9766579 + -4.00 0.0036477 422.1164772 -423.0910735 -0.9745963 + -3.83 0.0051741 422.1147778 -423.0939641 -0.9791864 + -3.67 0.0075813 422.1122733 -423.0916297 -0.9793565 + -3.50 0.0111208 422.1085927 -423.0931603 -0.9845676 + -3.33 0.0162817 422.1031877 -423.0926046 -0.9894168 + -3.17 0.0239767 422.0952539 -423.0920510 -0.9967971 + -3.00 0.0347784 422.0836086 -423.0937490 -1.0101404 + -2.83 0.0512454 422.0665588 -423.0909258 -1.0243670 + -2.67 0.0754352 422.0415602 -423.0947460 -1.0531857 + -2.50 0.1119552 422.0048410 -423.0901034 -1.0852624 + -2.33 0.1653592 421.9507533 -423.0952902 -1.1445369 + -2.17 0.2450136 421.8709884 -423.0898540 -1.2188656 + -2.00 0.3632559 421.7531847 -423.0951619 -1.3419772 + -1.83 0.5369728 421.5790017 -423.0903393 -1.5113376 + -1.67 0.7851645 421.3215748 -423.0942731 -1.7726983 + -1.50 1.1303211 420.9425818 -423.0916119 -2.1490301 + -1.33 1.5982128 420.3887838 -423.0927758 -2.7039920 + -1.17 2.2022546 419.5882878 -423.0939615 -3.5056737 + -1.00 2.9182958 418.4488051 -423.0937478 -4.6449427 + -0.83 3.6616783 416.8617047 -423.0889892 -6.2272845 + -0.67 4.3179557 414.7145564 -423.0207463 -8.3061899 + -0.50 4.8009222 411.9079207 -423.6585739 -11.7506532 + -0.33 5.0968757 408.3679278 -424.5867221 -16.2187943 + -0.17 5.2386238 404.0487782 -423.6659649 -19.6171867 + 0.00 5.2686674 398.9281917 -419.7313845 -20.8031928 + 0.17 5.2175650 393.0011679 -412.6313705 -19.6302025 + 0.33 5.0945586 386.2754172 -402.5179573 -16.2425401 + 0.50 4.8813626 378.7700289 -390.5547652 -11.7847363 + 0.67 4.5513379 370.5180702 -378.8833036 -8.3652334 + 0.83 4.1197857 361.5698960 -367.9157158 -6.3458198 + 1.00 3.6353781 351.9910418 -356.8945940 -4.9035523 + 1.17 3.1552025 341.8548741 -345.8316568 -3.9767827 + 1.33 2.6125564 331.2359414 -334.4975087 -3.2615673 + 1.50 1.9584911 320.2182461 -322.7566329 -2.5383868 + 1.67 1.3536545 308.8996877 -310.8109249 -1.9112372 + 1.83 0.8992111 297.3716699 -298.8478913 -1.4762213 + 2.00 0.5828027 285.7040866 -286.8995251 -1.1954385 + 2.17 0.3776832 273.9457427 -274.9396499 -0.9939072 + 2.33 0.2431865 262.1286373 -262.9914666 -0.8628293 + 2.50 0.1565951 250.2736457 -251.0319288 -0.7582831 + 2.67 0.1001155 238.3942814 -239.0827813 -0.6884999 + 2.83 0.0648269 226.4992990 -227.1247647 -0.6254657 + 3.00 0.0420863 214.5942264 -215.1736567 -0.5794303 + 3.17 0.0274004 202.6826009 -203.2178866 -0.5352857 + 3.33 0.0178837 190.7667104 -191.2644054 -0.4976950 + 3.50 0.0114393 178.8480421 -179.3109689 -0.4629268 + 3.67 0.0076900 166.9275833 -167.3553486 -0.4277653 + 3.83 0.0048160 155.0059389 -155.4037213 -0.3977825 + 4.00 0.0034011 143.0835336 -143.4467327 -0.3631992 + 4.17 0.0019778 131.1606115 -131.4959612 -0.3353497 + 4.33 0.0014816 119.2373706 -119.5386691 -0.3012986 + 4.50 0.0008176 107.3139081 -107.5876557 -0.2737476 + 4.67 0.0006325 95.3903117 -95.6311114 -0.2407997 + 4.83 0.0003594 83.4666210 -83.6789244 -0.2123034 + 5.00 0.0002002 71.5428733 -71.7238747 -0.1810014 + 5.17 0.0001882 59.6190926 -59.7700005 -0.1509080 + 5.33 -0.0000018 47.6952867 -47.8166911 -0.1214044 + 5.50 0.0001354 35.7714747 -35.8611542 -0.0896794 + 5.67 -0.0000879 23.8476493 -23.9092809 -0.0616316 + 5.83 0.0001092 11.9238290 -11.9526327 -0.0288036 + 6.00 -0.0000837 0.0000000 -0.0014558 -0.0014558 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1_3/Al001+H_fcp1.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp1_3/Al001+H_fcp1.esm1 index b97b745a4..29f23abf5 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1_3/Al001+H_fcp1.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1_3/Al001+H_fcp1.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 -0.0000 297.3905297 -297.9506704 -0.5601407 - -5.67 0.0000 361.7228572 -362.4010024 -0.6781453 - -5.50 0.0001 407.7239388 -408.4830740 -0.7591352 - -5.33 0.0001 425.1617942 -425.9540338 -0.7922395 - -5.17 0.0003 425.2661664 -426.0579192 -0.7917528 - -5.00 0.0003 425.1502168 -425.9417199 -0.7915031 - -4.83 0.0006 425.2720389 -426.0648378 -0.7927989 - -4.67 0.0007 425.1492750 -425.9403274 -0.7910524 - -4.50 0.0013 425.2668059 -426.0607951 -0.7939891 - -4.33 0.0017 425.1578857 -425.9493216 -0.7914359 - -4.17 0.0026 425.2519935 -426.0475128 -0.7955194 - -4.00 0.0038 425.1724907 -425.9659231 -0.7934324 - -3.83 0.0056 425.2304576 -426.0286404 -0.7981828 - -3.67 0.0081 425.1874498 -425.9858566 -0.7984068 - -3.50 0.0119 425.2048678 -426.0088026 -0.8039348 - -3.33 0.0177 425.1954026 -426.0044421 -0.8090395 - -3.17 0.0257 425.1753603 -425.9924419 -0.8170816 - -3.00 0.0376 425.1865739 -426.0177420 -0.8311681 - -2.83 0.0549 425.1360045 -425.9827547 -0.8467502 - -2.67 0.0811 425.1461308 -426.0234727 -0.8773418 - -2.50 0.1193 425.0688289 -425.9809934 -0.9121646 - -2.33 0.1755 425.0461821 -426.0214500 -0.9752679 - -2.17 0.2580 424.9313364 -425.9863020 -1.0549657 - -2.00 0.3801 424.8279188 -426.0134683 -1.1855494 - -1.83 0.5575 424.6313352 -425.9961150 -1.3647797 - -1.67 0.8081 424.3632561 -426.0026610 -1.6394048 - -1.50 1.1542 423.9748521 -426.0070173 -2.0321652 - -1.33 1.6195 423.3850693 -425.9926343 -2.6075650 - -1.17 2.2180 422.5836126 -426.0161098 -3.4324972 - -1.00 2.9215 421.3914232 -425.9891627 -4.5977395 - -0.83 3.6483 419.8068277 -426.0129762 -6.2061486 - -0.67 4.2861 417.6077357 -425.9170072 -8.3092715 - -0.50 4.7641 414.8059905 -426.5791777 -11.7731872 - -0.33 5.0842 411.2332262 -427.4885434 -16.2553172 - -0.17 5.2958 406.9124925 -426.5793757 -19.6668832 - 0.00 5.4422 401.7669002 -422.6413410 -20.8744409 - 0.17 5.5419 395.7848251 -415.5364987 -19.7516736 - 0.33 5.5841 388.9739201 -405.4356403 -16.4617201 - 0.50 5.5100 381.2738442 -393.4623557 -12.1885114 - 0.67 5.2303 372.7786492 -381.7625309 -8.9838817 - 0.83 4.6039 363.4319895 -370.4022916 -6.9703020 - 1.00 3.6713 353.4409842 -358.6424892 -5.2015049 - 1.17 2.7168 342.8330788 -346.6585917 -3.8255129 - 1.33 1.9213 331.8530978 -334.7215068 -2.8684090 - 1.50 1.3223 320.5424407 -322.7533717 -2.2109310 - 1.67 0.8975 309.0440445 -310.8058943 -1.7618498 - 1.83 0.5995 297.4083238 -298.8540348 -1.4457110 - 2.00 0.3968 285.6578103 -286.8887188 -1.2309086 - 2.17 0.2615 273.8863376 -274.9545920 -1.0682545 - 2.33 0.1739 262.0171021 -262.9734614 -0.9563594 - 2.50 0.1155 250.1900108 -251.0515355 -0.8615247 - 2.67 0.0769 238.2694736 -239.0633179 -0.7938443 - 2.83 0.0511 226.4119774 -227.1421721 -0.7301946 - 3.00 0.0342 214.4795700 -215.1602576 -0.6806875 - 3.17 0.0232 202.5931383 -203.2254214 -0.6322832 - 3.33 0.0155 190.6747787 -191.2643606 -0.5895819 - 3.50 0.0105 178.7529707 -179.3022518 -0.5492811 - 3.67 0.0068 166.8649572 -167.3736410 -0.5086838 - 3.83 0.0048 154.9028724 -155.3755767 -0.4727043 - 4.00 0.0031 143.0517467 -143.4844247 -0.4326780 - 4.17 0.0022 131.0509324 -131.4496178 -0.3986855 - 4.33 0.0013 119.2329903 -119.5922051 -0.3592148 - 4.50 0.0009 107.2033600 -107.5288839 -0.3255239 - 4.67 0.0006 95.4056460 -95.6927622 -0.2871162 - 4.83 0.0004 83.3644600 -83.6170262 -0.2525662 - 5.00 0.0003 71.5675500 -71.7832588 -0.2157088 - 5.17 0.0001 59.5361771 -59.7158662 -0.1796892 - 5.33 0.0002 47.7185171 -47.8630229 -0.1445058 - 5.50 -0.0000 54.7335046 -54.8767580 -0.1432534 - 5.67 0.0001 93.2793216 -93.4851622 -0.2058405 - 5.83 -0.0001 153.1496453 -153.4550101 -0.3053648 - 6.00 0.0001 224.5213801 -224.9546079 -0.4332278 + -5.83 0.0000022 425.1233536 -425.9075176 -0.7841641 + -5.67 0.0000204 425.1233463 -425.9100633 -0.7867170 + -5.50 0.0001155 425.1233345 -425.9079521 -0.7846176 + -5.33 0.0000720 425.1233079 -425.9094439 -0.7861360 + -5.17 0.0002868 425.1232652 -425.9087043 -0.7854391 + -5.00 0.0002495 425.1231841 -425.9085998 -0.7854157 + -4.83 0.0006170 425.1230570 -425.9095376 -0.7864807 + -4.67 0.0007217 425.1228412 -425.9077997 -0.7849585 + -4.50 0.0012398 425.1225073 -425.9101924 -0.7876851 + -4.33 0.0016759 425.1219864 -425.9073026 -0.7853163 + -4.17 0.0025966 425.1212010 -425.9104424 -0.7892414 + -4.00 0.0038135 425.1200146 -425.9072885 -0.7872739 + -3.83 0.0055281 425.1182376 -425.9101702 -0.7919326 + -3.67 0.0081548 425.1156010 -425.9078049 -0.7922039 + -3.50 0.0118530 425.1117026 -425.9094046 -0.7977020 + -3.33 0.0176894 425.1059580 -425.9087469 -0.8027889 + -3.17 0.0256341 425.0974786 -425.9083194 -0.8108408 + -3.00 0.0375660 425.0850173 -425.9098789 -0.8248615 + -2.83 0.0547605 425.0667351 -425.9071932 -0.8404581 + -2.67 0.0809131 425.0399438 -425.9108910 -0.8709472 + -2.50 0.1191058 425.0006013 -425.9063418 -0.9057405 + -2.33 0.1751986 424.9427774 -425.9114764 -0.9686990 + -2.17 0.2577271 424.8577686 -425.9060419 -1.0482733 + -2.00 0.3796262 424.7327613 -425.9114039 -1.1786426 + -1.83 0.5571249 424.5488627 -425.9064708 -1.3576081 + -1.67 0.8077137 424.2786528 -425.9105667 -1.6319139 + -1.50 1.1540391 423.8834318 -425.9077022 -2.0242705 + -1.33 1.6195745 423.3098223 -425.9090944 -2.5992721 + -1.17 2.2185008 422.4862675 -425.9100483 -3.4237808 + -1.00 2.9227042 421.3213321 -425.9100440 -4.5887119 + -0.83 3.6499370 419.7081522 -425.9051284 -6.1969762 + -0.67 4.2879652 417.5367643 -425.8369569 -8.3001927 + -0.50 4.7649307 414.7103261 -426.4748344 -11.7645082 + -0.33 5.0830784 411.1556893 -427.4027724 -16.2470830 + -0.17 5.2910858 406.8234374 -426.4824314 -19.6589940 + 0.00 5.4326994 401.6811160 -422.5471663 -20.8660503 + 0.17 5.5253607 395.7068144 -415.4482147 -19.7414003 + 0.33 5.5611173 388.8863947 -405.3331801 -16.4467854 + 0.50 5.4836236 381.2151450 -393.3798359 -12.1646909 + 0.67 5.2111908 372.7059166 -381.6703921 -8.9644755 + 0.83 4.6097689 363.4023347 -370.3804563 -6.9781216 + 1.00 3.6943317 353.3965172 -358.6244241 -5.2279069 + 1.17 2.7389176 342.8249296 -346.6717665 -3.8468369 + 1.33 1.9384403 331.8314983 -334.7126142 -2.8811159 + 1.50 1.3335090 320.5384630 -322.7579495 -2.2194864 + 1.67 0.9046662 309.0387835 -310.8062200 -1.7674365 + 1.83 0.6040495 297.3988414 -298.8485920 -1.4497506 + 2.00 0.3994744 285.6650936 -286.8990568 -1.2339632 + 2.17 0.2629898 273.8692642 -274.9400298 -1.0707656 + 2.33 0.1745850 262.0325124 -262.9911519 -0.9586395 + 2.50 0.1159803 250.1686323 -251.0321803 -0.8635481 + 2.67 0.0769916 238.2867275 -239.0825935 -0.7958660 + 2.83 0.0511537 226.3928571 -227.1248899 -0.7320328 + 3.00 0.0341671 214.4910353 -215.1735901 -0.6825548 + 3.17 0.0232354 202.5838984 -203.2179011 -0.6340027 + 3.33 0.0154052 190.6731647 -191.2644343 -0.5912695 + 3.50 0.0104598 178.7600300 -179.3109069 -0.5508769 + 3.67 0.0067667 166.8452800 -167.3554326 -0.5101525 + 3.83 0.0047727 154.9294676 -155.4036266 -0.4741590 + 4.00 0.0030617 143.0129236 -143.4468278 -0.4339042 + 4.17 0.0021452 131.0958977 -131.4958750 -0.3999773 + 4.33 0.0013408 119.1785435 -119.5387391 -0.3601956 + 4.50 0.0009110 107.2609780 -107.5876072 -0.3266292 + 4.67 0.0006459 95.3432708 -95.6311357 -0.2878648 + 4.83 0.0003358 83.4254662 -83.6789248 -0.2534587 + 5.00 0.0003172 71.5076047 -71.7238514 -0.2162467 + 5.17 0.0000546 59.5896999 -59.7700431 -0.1803432 + 5.33 0.0001792 47.6717792 -47.8166346 -0.1448554 + 5.50 -0.0000438 35.7538383 -35.8612185 -0.1073802 + 5.67 0.0000948 23.8358968 -23.9092153 -0.0733185 + 5.83 -0.0000534 11.9179468 -11.9526932 -0.0347464 + 6.00 0.0000429 0.0000000 -0.0014061 -0.0014061 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1_4/Al001+H_fcp1.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp1_4/Al001+H_fcp1.esm1 index 42561e986..911064a0e 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1_4/Al001+H_fcp1.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1_4/Al001+H_fcp1.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 295.3031118 -295.9820608 -0.6789490 - -5.67 -0.0000 359.1440308 -359.9715500 -0.8275191 - -5.50 0.0001 404.7970762 -405.7269467 -0.9298705 - -5.33 0.0001 422.1037577 -423.0747488 -0.9709911 - -5.17 0.0002 422.2073950 -423.1779821 -0.9705871 - -5.00 0.0004 422.0922756 -423.0624835 -0.9702079 - -4.83 0.0004 422.2132210 -423.1848808 -0.9716598 - -4.67 0.0009 422.0913521 -423.0610837 -0.9697316 - -4.50 0.0010 422.2080281 -423.1808699 -0.9728418 - -4.33 0.0017 422.0999222 -423.0700252 -0.9701029 - -4.17 0.0024 422.1933505 -423.1676569 -0.9743064 - -4.00 0.0037 422.1144841 -423.0865456 -0.9720615 - -3.83 0.0052 422.1720807 -423.1488725 -0.9767918 - -3.67 0.0076 422.1295258 -423.1063889 -0.9768631 - -3.50 0.0111 422.1469950 -423.1291231 -0.9821281 - -3.33 0.0163 422.1379282 -423.1248913 -0.9869631 - -3.17 0.0240 422.1185151 -423.1128372 -0.9943221 - -3.00 0.0348 422.1304079 -423.1381264 -1.0077185 - -2.83 0.0513 422.0813269 -423.1032039 -1.0218770 - -2.67 0.0755 422.0930252 -423.1438145 -1.0507893 - -2.50 0.1120 422.0186843 -423.1014744 -1.0827901 - -2.33 0.1654 421.9995973 -423.1417701 -1.1421728 - -2.17 0.2451 421.8903347 -423.1067959 -1.2164613 - -2.00 0.3634 421.7941023 -423.1337830 -1.3396807 - -1.83 0.5371 421.6075336 -423.1166075 -1.5090739 - -1.67 0.7853 421.3524432 -423.1229831 -1.7705398 - -1.50 1.1305 420.9805005 -423.1274967 -2.1469962 - -1.33 1.5982 420.4109173 -423.1129760 -2.7020587 - -1.17 2.2021 419.6326346 -423.1365618 -3.5039272 - -1.00 2.9179 418.4662941 -423.1095416 -4.6432475 - -0.83 3.6610 416.9076588 -423.1333783 -6.2257195 - -0.67 4.3170 414.7329474 -423.0374526 -8.3045052 - -0.50 4.7997 411.9506478 -423.6994913 -11.7488435 - -0.33 5.0957 408.3925621 -424.6091068 -16.2165447 - -0.17 5.2378 404.0851074 -423.6995294 -19.6144220 - 0.00 5.2689 398.9624041 -419.7621293 -20.7997252 - 0.17 5.2191 393.0302185 -412.6563158 -19.6260973 - 0.33 5.0977 386.3187565 -402.5568114 -16.2380549 - 0.50 4.8861 378.7925475 -390.5728393 -11.7802918 - 0.67 4.5579 370.5654936 -378.9271621 -8.3616685 - 0.83 4.1277 361.5871645 -367.9311540 -6.3439895 - 1.00 3.6437 352.0336533 -356.9388859 -4.9052325 - 1.17 3.1610 341.8675838 -345.8458639 -3.9782801 - 1.33 2.6102 331.2640134 -334.5192307 -3.2552172 - 1.50 1.9503 320.2285836 -322.7541078 -2.5255242 - 1.67 1.3462 308.9104645 -310.8100754 -1.8996109 - 1.83 0.8937 297.3858597 -298.8534103 -1.4675506 - 2.00 0.5793 285.7009677 -286.8891925 -1.1882248 - 2.17 0.3756 273.9662910 -274.9541462 -0.9878552 - 2.33 0.2418 262.1164978 -262.9738858 -0.8573880 - 2.50 0.1558 250.2977015 -251.0511465 -0.7534450 - 2.67 0.0996 238.3797049 -239.0636543 -0.6839493 - 2.83 0.0646 226.5206077 -227.1419041 -0.6212964 - 3.00 0.0419 214.5849784 -215.1604443 -0.5754658 - 3.17 0.0273 202.6937310 -203.2253250 -0.5315941 - 3.33 0.0178 190.7701339 -191.2643618 -0.4942279 - 3.50 0.0114 178.8427013 -179.3023462 -0.4596449 - 3.67 0.0077 166.9486806 -167.3734550 -0.4247744 - 3.83 0.0048 154.9809542 -155.3758459 -0.3948917 - 4.00 0.0034 143.1234040 -143.4840844 -0.3606804 - 4.17 0.0020 131.1171621 -131.4500140 -0.3328519 - 4.33 0.0015 119.2925265 -119.5917707 -0.2992442 - 4.50 0.0008 107.2576803 -107.5293373 -0.2716570 - 4.67 0.0006 95.4531149 -95.6923097 -0.2391948 - 4.83 0.0004 83.4068171 -83.6174584 -0.2106413 - 5.00 0.0002 71.6030399 -71.7828650 -0.1798251 - 5.17 0.0002 59.5665068 -59.7162055 -0.1496987 - 5.33 0.0000 47.7421166 -47.8627512 -0.1206346 - 5.50 0.0001 54.6206983 -54.7532197 -0.1325214 - 5.67 -0.0001 92.8147243 -93.0351144 -0.2203901 - 5.83 0.0001 152.1914081 -152.5439138 -0.3525056 - 6.00 -0.0001 222.9981707 -223.5148684 -0.5166977 + -5.83 0.0000927 422.1198335 -423.0914359 -0.9716024 + -5.67 -0.0000112 422.1198297 -423.0940323 -0.9742026 + -5.50 0.0001050 422.1198233 -423.0919080 -0.9720847 + -5.33 0.0001425 422.1198025 -423.0933746 -0.9735722 + -5.17 0.0001835 422.1197599 -423.0926955 -0.9729356 + -5.00 0.0003952 422.1196861 -423.0925014 -0.9728153 + -4.83 0.0004439 422.1195555 -423.0935490 -0.9739936 + -4.67 0.0008723 422.1193497 -423.0916919 -0.9723421 + -4.50 0.0010406 422.1190163 -423.0942016 -0.9751853 + -4.33 0.0017481 422.1185137 -423.0912085 -0.9726948 + -4.17 0.0023596 422.1177471 -423.0944276 -0.9766805 + -4.00 0.0036478 422.1166079 -423.0912268 -0.9746189 + -3.83 0.0051741 422.1149085 -423.0941175 -0.9792090 + -3.67 0.0075814 422.1124040 -423.0917830 -0.9793791 + -3.50 0.0111208 422.1087233 -423.0933137 -0.9845903 + -3.33 0.0162817 422.1033184 -423.0927579 -0.9894395 + -3.17 0.0239767 422.0953845 -423.0922044 -0.9968199 + -3.00 0.0347783 422.0837392 -423.0939023 -1.0101632 + -2.83 0.0512453 422.0666893 -423.0910791 -1.0243898 + -2.67 0.0754351 422.0416908 -423.0948993 -1.0532086 + -2.50 0.1119551 422.0049715 -423.0902567 -1.0852852 + -2.33 0.1653590 421.9508839 -423.0954436 -1.1445597 + -2.17 0.2450134 421.8711190 -423.0900073 -1.2188883 + -2.00 0.3632557 421.7533155 -423.0953152 -1.3419998 + -1.83 0.5369730 421.5791326 -423.0904926 -1.5113601 + -1.67 0.7851650 421.3217058 -423.0944264 -1.7727207 + -1.50 1.1303223 420.9427128 -423.0917652 -2.1490524 + -1.33 1.5982145 420.3889146 -423.0929291 -2.7040144 + -1.17 2.2022574 419.5884183 -423.0941149 -3.5056966 + -1.00 2.9183000 418.4489347 -423.0939011 -4.6449664 + -0.83 3.6616842 416.8618328 -423.0891425 -6.2273097 + -0.67 4.3179631 414.7146821 -423.0208996 -8.3062174 + -0.50 4.8009300 411.9080430 -423.6587273 -11.7506843 + -0.33 5.0968834 408.3680453 -424.5868754 -16.2188300 + -0.17 5.2386303 404.0488899 -423.6661183 -19.6172284 + 0.00 5.2686730 398.9282964 -419.7315378 -20.8032413 + 0.17 5.2175700 393.0012649 -412.6315238 -19.6302589 + 0.33 5.0945654 386.2755057 -402.5181107 -16.2426050 + 0.50 4.8813740 378.7701077 -390.5549185 -11.7848108 + 0.67 4.5513588 370.5181375 -378.8834570 -8.3653195 + 0.83 4.1198164 361.5699487 -367.9158691 -6.3459204 + 1.00 3.6354138 351.9910751 -356.8947496 -4.9036745 + 1.17 3.1552285 341.8548828 -345.8317908 -3.9769080 + 1.33 2.6125413 331.2359220 -334.4975769 -3.2616549 + 1.50 1.9584434 320.2182007 -322.7566431 -2.5384425 + 1.67 1.3536083 308.8996232 -310.8109225 -1.9112994 + 1.83 0.8991753 297.3715932 -298.8478916 -1.4762983 + 2.00 0.5827782 285.7040033 -286.8995249 -1.1955216 + 2.17 0.3776670 273.9456565 -274.9396500 -0.9939935 + 2.33 0.2431755 262.1285507 -262.9914665 -0.8629158 + 2.50 0.1565880 250.2735605 -251.0319288 -0.7583684 + 2.67 0.1001110 238.3941986 -239.0827813 -0.6885827 + 2.83 0.0648242 226.4992193 -227.1247646 -0.6255453 + 3.00 0.0420845 214.5941503 -215.1736567 -0.5795064 + 3.17 0.0273994 202.6825286 -203.2178865 -0.5353579 + 3.33 0.0178829 190.7666421 -191.2644054 -0.4977633 + 3.50 0.0114390 178.8479779 -179.3109688 -0.4629909 + 3.67 0.0076897 166.9275233 -167.3553486 -0.4278253 + 3.83 0.0048158 155.0058831 -155.4037213 -0.3978382 + 4.00 0.0034010 143.0834821 -143.4467327 -0.3632507 + 4.17 0.0019777 131.1605643 -131.4959612 -0.3353969 + 4.33 0.0014816 119.2373276 -119.5386691 -0.3013415 + 4.50 0.0008175 107.3138694 -107.5876557 -0.2737863 + 4.67 0.0006325 95.3902773 -95.6311114 -0.2408341 + 4.83 0.0003593 83.4665909 -83.6789244 -0.2123335 + 5.00 0.0002002 71.5428475 -71.7238747 -0.1810271 + 5.17 0.0001882 59.6190710 -59.7700005 -0.1509295 + 5.33 -0.0000018 47.6952695 -47.8166911 -0.1214216 + 5.50 0.0001354 35.7714618 -35.8611542 -0.0896924 + 5.67 -0.0000879 23.8476407 -23.9092809 -0.0616402 + 5.83 0.0001092 11.9238247 -11.9526327 -0.0288079 + 6.00 -0.0000837 0.0000000 -0.0014558 -0.0014558 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp1_5/Al001+H_fcp1.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp1_5/Al001+H_fcp1.esm1 index a91f2c403..d0c1f484e 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp1_5/Al001+H_fcp1.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp1_5/Al001+H_fcp1.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 293.9926248 -294.7111044 -0.7184796 - -5.67 -0.0000 357.5224468 -358.4030325 -0.8805857 - -5.50 0.0002 402.9553551 -403.9475179 -0.9921628 - -5.33 0.0001 420.1791030 -421.2158412 -1.0367381 - -5.17 0.0003 420.2822684 -421.3185904 -1.0363220 - -5.00 0.0004 420.1676501 -421.2036295 -1.0359794 - -4.83 0.0005 420.2880291 -421.3254622 -1.0374332 - -4.67 0.0009 420.1666926 -421.2022296 -1.0355370 - -4.50 0.0011 420.2828023 -421.3214771 -1.0386748 - -4.33 0.0018 420.1751634 -421.2111223 -1.0359589 - -4.17 0.0024 420.2681122 -421.3083320 -1.0402198 - -4.00 0.0037 420.1895736 -421.2275609 -1.0379873 - -3.83 0.0051 420.2468381 -421.2896376 -1.0427995 - -3.67 0.0076 420.2044394 -421.2473117 -1.0428723 - -3.50 0.0109 420.2217635 -421.2699772 -1.0482137 - -3.33 0.0161 420.2127211 -421.2657341 -1.0530129 - -3.17 0.0234 420.1933837 -421.2537582 -1.0603745 - -3.00 0.0340 420.2052910 -421.2789189 -1.0736278 - -2.83 0.0499 420.1565939 -421.2441565 -1.0875626 - -2.67 0.0735 420.1685794 -421.2845946 -1.1160152 - -2.50 0.1091 420.0951725 -421.2424207 -1.1472482 - -2.33 0.1612 420.0771332 -421.2825728 -1.2054397 - -2.17 0.2391 419.9698826 -421.2477065 -1.2778239 - -2.00 0.3553 419.8763387 -421.2746306 -1.3982920 - -1.83 0.5271 419.6938649 -421.2574688 -1.5636039 - -1.67 0.7730 419.4443297 -421.2638795 -1.8195498 - -1.50 1.1167 419.0798090 -421.2683143 -2.1885053 - -1.33 1.5847 418.5198208 -421.2539069 -2.7340861 - -1.17 2.1924 417.7530029 -421.2773577 -3.5243548 - -1.00 2.9163 416.5997821 -421.2504791 -4.6506970 - -0.83 3.6728 415.0541921 -421.2741839 -6.2199918 - -0.67 4.3460 412.8909229 -421.1783643 -8.2874414 - -0.50 4.8451 410.1153776 -421.8403376 -11.7249600 - -0.33 5.1469 406.5574182 -422.7499649 -16.1925467 - -0.17 5.2717 402.2423848 -421.8404392 -19.5980545 - 0.00 5.2542 397.1073973 -417.9029168 -20.7955195 - 0.17 5.1300 391.1655157 -410.7973017 -19.6317860 - 0.33 4.9298 384.4579968 -400.6975158 -16.2395190 - 0.50 4.6519 376.9614323 -388.7139259 -11.7524936 - 0.67 4.2653 368.7995901 -377.0677104 -8.2681204 - 0.83 3.7694 359.9316842 -366.0725296 -6.1408455 - 1.00 3.2342 350.5430736 -355.0720080 -4.5289344 - 1.17 2.7648 340.6041439 -344.0107619 -3.4066180 - 1.33 2.4078 330.2858847 -333.0042097 -2.7183250 - 1.50 2.1448 319.5640410 -321.9255276 -2.3614866 - 1.67 1.8306 308.5310948 -310.5949106 -2.0638159 - 1.83 1.3774 297.2214454 -298.8534155 -1.6319702 - 2.00 0.9372 285.6789704 -286.8933186 -1.2143482 - 2.17 0.6109 274.0315988 -274.9538100 -0.9222112 - 2.33 0.3891 262.2328359 -262.9740602 -0.7412243 - 2.50 0.2495 250.4417478 -251.0509960 -0.6092482 - 2.67 0.1582 238.5372113 -239.0638009 -0.5265896 - 2.83 0.1000 226.6821089 -227.1417645 -0.4596555 - 3.00 0.0626 214.7452596 -215.1605676 -0.4153080 - 3.17 0.0401 202.8492915 -203.2252283 -0.3759367 - 3.33 0.0256 190.9191330 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+ 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 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2.axsf b/NEB/examples/ESM_example/reference/Al001+H_fcp2.axsf index c0a1637df..a2b344aac 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2.axsf +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2.axsf @@ -6,36 +6,36 @@ 0.0000000000 0.0000000000 12.0000047284 PRIMCOORD 1 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 - H 0.0000000000 0.0000000000 1.6460341083 0.0000000000 0.0000000000 -0.0002296218 +Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0002361883 PRIMCOORD 2 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 0.7422171363 0.7422171363 1.3125712609 0.0000000000 0.0000000000 0.0010490231 + H 0.7451333082 0.7451333082 1.3150827392 0.0000000000 0.0000000000 -0.0000876181 PRIMCOORD 3 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 1.4317325874 1.4317325874 0.8061491883 0.0000000000 0.0000000000 -0.0011288315 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 +Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 + H 1.4317579518 1.4317579518 0.7879050536 0.0000000000 0.0000000000 -0.0002313532 PRIMCOORD 4 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 - H 2.1212232682 2.1212232682 1.3126392082 -0.0000000000 -0.0000000000 0.0010240031 + H 2.1184647597 2.1184647597 1.3152116370 -0.0000000000 -0.0000000000 0.0000037250 PRIMCOORD 5 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 - H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 0.0000000000 -0.0002330625 +Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 +Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 + H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 -0.0000000000 -0.0002237136 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2.crd b/NEB/examples/ESM_example/reference/Al001+H_fcp2.crd index 3c91208e1..c5c232b06 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2.crd +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2.crd @@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr) Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 1.4025871187 1.4025871187 2.4804002130 + H 1.4080978849 1.4080978849 2.4851462192 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 2.7055824857 2.7055824857 1.5234011881 + H 2.7056304175 2.7056304175 1.4889247699 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 4.0085310437 4.0085310437 2.4805286147 + H 4.0033182180 4.0033182180 2.4853898007 LAST_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2.dat b/NEB/examples/ESM_example/reference/Al001+H_fcp2.dat index 7c68779aa..a53a603de 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2.dat +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2.dat @@ -1,5 +1,5 @@ - 0.0000000000 0.0000000000 0.0062483266 - 0.2502918074 -0.0625941282 0.0289631152 - 0.5000006686 0.0339681820 0.0307170680 - 0.7497095823 -0.0626025424 0.0283786876 - 1.0000000000 -0.0000114505 0.0063419524 + 0.0000000000 0.0000000000 0.0064270116 + 0.2499607659 -0.0630020865 0.0027472073 + 0.5000082889 0.0334810185 0.0062981932 + 0.7500928402 -0.0643009522 0.0024847225 + 1.0000000000 -0.0000020372 0.0060875566 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2.in b/NEB/examples/ESM_example/reference/Al001+H_fcp2.in index bce6fcdc0..d1466c93a 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2.in +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2.in @@ -15,8 +15,8 @@ END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = 'Al001+H_fcp2' - outdir = '/home/pietro/espresso-svn/tempdir/', - pseudo_dir = '/home/pietro/espresso-svn/pseudo/', + outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/', + pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/', / &SYSTEM ibrav = 0, diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2.int b/NEB/examples/ESM_example/reference/Al001+H_fcp2.int index 4724d3979..9f44a6066 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2.int +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2.int @@ -1,251 +1,251 @@ 0.0000000000 0.0000000000 - 0.0040000000 -0.0000506099 - 0.0080000000 -0.0002001904 - 0.0120000000 -0.0004453677 - 0.0160000000 -0.0007827678 - 0.0200000000 -0.0012090169 - 0.0240000000 -0.0017207411 - 0.0280000000 -0.0023145665 - 0.0320000000 -0.0029871194 - 0.0360000000 -0.0037350258 - 0.0400000000 -0.0045549118 - 0.0440000000 -0.0054434036 - 0.0480000000 -0.0063971274 - 0.0520000000 -0.0074127091 - 0.0560000000 -0.0084867751 - 0.0600000000 -0.0096159514 - 0.0640000000 -0.0107968641 - 0.0680000000 -0.0120261394 - 0.0720000000 -0.0133004034 - 0.0760000000 -0.0146162823 - 0.0800000000 -0.0159704021 - 0.0840000000 -0.0173593891 - 0.0880000000 -0.0187798693 - 0.0920000000 -0.0202284688 - 0.0960000000 -0.0217018139 - 0.1000000000 -0.0231965306 - 0.1040000000 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-0.0197322643 + 0.9120000000 -0.0183092051 + 0.9160000000 -0.0169153744 + 0.9200000000 -0.0155539373 + 0.9240000000 -0.0142280587 + 0.9280000000 -0.0129409037 + 0.9320000000 -0.0116956375 + 0.9360000000 -0.0104954250 + 0.9400000000 -0.0093434315 + 0.9440000000 -0.0082428218 + 0.9480000000 -0.0071967611 + 0.9520000000 -0.0062084145 + 0.9560000000 -0.0052809470 + 0.9600000000 -0.0044175238 + 0.9640000000 -0.0036213098 + 0.9680000000 -0.0028954701 + 0.9720000000 -0.0022431698 + 0.9760000000 -0.0016675740 + 0.9800000000 -0.0011718478 + 0.9840000000 -0.0007591562 + 0.9880000000 -0.0004326643 + 0.9920000000 -0.0001955371 + 0.9960000000 -0.0000509397 + 1.0000000000 -0.0000020372 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2.out b/NEB/examples/ESM_example/reference/Al001+H_fcp2.out index fd02320db..68002b5bc 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2.out +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2.out @@ -1,5 +1,5 @@ - Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 14:32:36 + 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 @@ -8,8 +8,9 @@ in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote - Parallel version (MPI), running on 4 processors - R & G space division: proc/nbgrp/npool/nimage = 4 + 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 @@ -37,86 +38,86 @@ ------------------------------ iteration 1 ------------------------------ - tcpu = 0.1 self-consistency for image 1 - tcpu = 12.0 self-consistency for image 2 + 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 = 24.3 self-consistency for image 3 + 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 = 37.2 self-consistency for image 4 + 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 = 47.8 self-consistency for image 5 + 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 (->) = 0.538553 eV - activation energy (<-) = 0.538565 eV + activation energy (->) = 0.538536 eV + activation energy (<-) = 0.538538 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.1789743 1.141901 F - 3 -688.7790221 1.051026 F - 4 -689.1789690 1.140135 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -3.973318 -0.050634 -0.021744 - 3 -3.979974 -0.043977 -0.021744 - 4 -3.973195 -0.050757 -0.021744 - 5 -4.010515 -0.013437 -0.021744 + 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 = 58.4 self-consistency for image 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 = 63.7 self-consistency for image 3 + 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 = 69.9 self-consistency for image 4 + 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 (->) = 0.527387 eV - activation energy (<-) = 0.527398 eV + activation energy (->) = 0.527469 eV + activation energy (<-) = 0.527471 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.1920832 1.115702 F - 3 -688.7901891 1.043689 F - 4 -689.1920578 1.116502 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -3.968646 -0.055305 -0.021372 - 3 -3.977956 -0.045995 -0.021421 - 4 -3.969046 -0.054906 -0.021371 - 5 -4.010515 -0.013437 -0.021744 + 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 @@ -128,888 +129,808 @@ Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 87.4 self-consistency for image 3 + 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 = 98.6 self-consistency for image 4 + 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 (->) = 0.353503 eV - activation energy (<-) = 0.353515 eV + activation energy (->) = 0.354800 eV + activation energy (<-) = 0.354802 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3533543 0.504477 F - 3 -688.9640724 0.896269 F - 4 -689.3534119 0.503872 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -3.812600 -0.211352 -0.023043 - 3 -3.826313 -0.197638 -0.022810 - 4 -3.812825 -0.211127 -0.023030 - 5 -4.010515 -0.013437 -0.021744 + 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 = 110.3 self-consistency for image 2 + 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 = 123.7 self-consistency for image 3 + 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 = 135.1 self-consistency for image 4 + 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 (->) = 0.207677 eV - activation energy (<-) = 0.207688 eV + activation energy (->) = 0.207198 eV + activation energy (<-) = 0.207200 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3617030 0.506896 F - 3 -689.1098987 0.702244 F - 4 -689.3615254 0.507192 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -3.768019 -0.255933 -0.020780 - 3 -3.763492 -0.260459 -0.020999 - 4 -3.769852 -0.254099 -0.020788 - 5 -4.010515 -0.013437 -0.021744 + 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 = 146.9 self-consistency for image 2 + 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 = 154.0 self-consistency for image 3 + 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 = 160.4 self-consistency for image 4 + 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 (->) = 0.222926 eV - activation energy (<-) = 0.222938 eV + activation energy (->) = 0.228916 eV + activation energy (<-) = 0.228918 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3803581 0.273554 F - 3 -689.0946495 0.735686 F - 4 -689.3804269 0.272800 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -3.615491 -0.408460 -0.028511 - 3 -3.607131 -0.416820 -0.028507 - 4 -3.610776 -0.413175 -0.028464 - 5 -4.010515 -0.013437 -0.021744 + 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 = 169.5 self-consistency for image 2 + 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 = 175.8 self-consistency for image 3 + 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 = 180.6 self-consistency for image 4 + 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 (->) = 0.218712 eV - activation energy (<-) = 0.218723 eV + activation energy (->) = 0.220066 eV + activation energy (<-) = 0.220068 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3715058 0.319695 F - 3 -689.0988637 0.723229 F - 4 -689.3713119 0.313541 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -3.887385 -0.136567 -0.016172 - 3 -3.885658 -0.138293 -0.015916 - 4 -3.892676 -0.131275 -0.015983 - 5 -4.010515 -0.013437 -0.021744 + 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 = 1.970 bohr + inter-image distance = 1.969 bohr ------------------------------ iteration 7 ------------------------------ - tcpu = 185.2 self-consistency for image 2 + 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 = 191.1 self-consistency for image 3 + 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 = 197.0 self-consistency for image 4 + 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 (->) = 0.212844 eV - activation energy (<-) = 0.212855 eV + activation energy (->) = 0.213290 eV + activation energy (<-) = 0.213293 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3706432 0.301917 F - 3 -689.1047320 0.708815 F - 4 -689.3705345 0.302580 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -3.984681 -0.039270 -0.012047 - 3 -3.976974 -0.046977 -0.011738 - 4 -3.985626 -0.038326 -0.012017 - 5 -4.010515 -0.013437 -0.021744 + 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 = 1.969 bohr + inter-image distance = 1.968 bohr ------------------------------ iteration 8 ------------------------------ - tcpu = 201.8 self-consistency for image 2 + 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 = 211.3 self-consistency for image 3 + 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 = 222.4 self-consistency for image 4 + 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 (->) = 0.095220 eV - activation energy (<-) = 0.095232 eV + activation energy (->) = 0.091189 eV + activation energy (<-) = 0.091191 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3737953 0.415757 F - 3 -689.2223553 0.440281 F - 4 -689.3737971 0.416536 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -4.059801 0.035850 -0.010860 - 3 -3.927933 -0.096019 -0.010319 - 4 -4.059568 0.035616 -0.010859 - 5 -4.010515 -0.013437 -0.021744 + 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 = 7.945 bohr - inter-image distance = 1.986 bohr + path length = 7.955 bohr + inter-image distance = 1.989 bohr ------------------------------ iteration 9 ------------------------------ - tcpu = 231.8 self-consistency for image 2 + 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 = 236.8 self-consistency for image 3 + 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 = 243.4 self-consistency for image 4 + 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 (->) = 0.087567 eV - activation energy (<-) = 0.087578 eV + activation energy (->) = 0.088258 eV + activation energy (<-) = 0.088260 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3740469 0.407167 F - 3 -689.2300087 0.412323 F - 4 -689.3740685 0.407764 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -4.045897 0.021945 -0.011427 - 3 -3.859709 -0.164243 -0.013098 - 4 -4.045869 0.021918 -0.011417 - 5 -4.010515 -0.013437 -0.021744 + 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 = 248.5 self-consistency for image 2 + 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 = 253.6 self-consistency for image 3 + 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 = 260.6 self-consistency for image 4 + 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 (->) = 0.073064 eV - activation energy (<-) = 0.073075 eV + activation energy (->) = 0.073068 eV + activation energy (<-) = 0.073070 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3730417 0.464668 F - 3 -689.2445120 0.360619 F - 4 -689.3731068 0.465359 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -4.040446 0.016494 -0.012089 - 3 -3.959755 -0.064196 -0.008136 - 4 -4.040351 0.016399 -0.012079 - 5 -4.010515 -0.013437 -0.021744 + 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 = 8.009 bohr + path length = 8.010 bohr inter-image distance = 2.002 bohr ------------------------------ iteration 11 ------------------------------ - tcpu = 265.7 self-consistency for image 2 + 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 = 271.4 self-consistency for image 3 + 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 = 278.3 self-consistency for image 4 + 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 (->) = 0.084581 eV - activation energy (<-) = 0.084593 eV + activation energy (->) = 0.080548 eV + activation energy (<-) = 0.080550 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3744075 0.397372 F - 3 -689.2329945 0.399010 F - 4 -689.3744953 0.397642 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -4.019510 -0.004441 -0.012588 - 3 -4.010215 -0.013737 -0.006197 - 4 -4.014679 -0.009272 -0.012574 - 5 -4.010515 -0.013437 -0.021744 + 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 = 7.974 bohr - inter-image distance = 1.993 bohr + path length = 7.985 bohr + inter-image distance = 1.996 bohr ------------------------------ iteration 12 ------------------------------ - tcpu = 283.6 self-consistency for image 2 + 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 = 287.9 self-consistency for image 3 + 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 = 293.1 self-consistency for image 4 + 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 (->) = 0.082253 eV - activation energy (<-) = 0.082265 eV + activation energy (->) = 0.074542 eV + activation energy (<-) = 0.074544 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3748134 0.355639 F - 3 -689.2353224 0.391564 F - 4 -689.3748227 0.356126 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -4.019405 -0.004546 -0.012482 - 3 -4.019065 -0.004886 -0.005782 - 4 -4.021153 -0.002799 -0.012395 - 5 -4.010515 -0.013437 -0.021744 + 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 = 7.980 bohr - inter-image distance = 1.995 bohr + path length = 8.004 bohr + inter-image distance = 2.001 bohr ------------------------------ iteration 13 ------------------------------ - tcpu = 297.7 self-consistency for image 2 + 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 = 305.4 self-consistency for image 3 + 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 = 315.7 self-consistency for image 4 + 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 (->) = 0.057662 eV - activation energy (<-) = 0.057674 eV + activation energy (->) = 0.035266 eV + activation energy (<-) = 0.035268 eV image energy (eV) error (eV/A) frozen - 1 -689.3175756 0.006248 T - 2 -689.3784128 0.125601 F - 3 -689.2599136 0.280254 F - 4 -689.3783429 0.125424 F - 5 -689.3175871 0.006342 T + 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 -4.010996 -0.012956 -0.021744 - 2 -3.997300 -0.026651 -0.012619 - 3 -4.004412 -0.019539 -0.005634 - 4 -4.004198 -0.019754 -0.012318 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.070 bohr - inter-image distance = 2.017 bohr - - ------------------------------ iteration 14 ------------------------------ - - tcpu = 323.5 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 327.9 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 332.9 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.058462 eV - activation energy (<-) = 0.058474 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3785004 0.093785 F - 3 -689.2591135 0.279372 F - 4 -689.3785045 0.092838 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.000546 -0.023405 -0.012454 - 3 -4.002416 -0.021536 -0.005831 - 4 -4.001630 -0.022322 -0.012408 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.065 bohr - inter-image distance = 2.016 bohr - - ------------------------------ iteration 15 ------------------------------ - - tcpu = 337.5 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 341.7 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 345.7 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.058371 eV - activation energy (<-) = 0.058383 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3783733 0.098710 F - 3 -689.2592043 0.281271 F - 4 -689.3783861 0.098030 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.017544 -0.006407 -0.011747 - 3 -4.015795 -0.008156 -0.005180 - 4 -4.017801 -0.006151 -0.011734 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.065 bohr - inter-image distance = 2.016 bohr - - ------------------------------ iteration 16 ------------------------------ - - tcpu = 349.9 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 354.3 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 358.9 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.057630 eV - activation energy (<-) = 0.057642 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3784305 0.089507 F - 3 -689.2599452 0.277225 F - 4 -689.3784451 0.088938 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.020649 -0.003303 -0.011553 - 3 -4.022273 -0.001678 -0.004934 - 4 -4.020706 -0.003245 -0.011548 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.069 bohr - inter-image distance = 2.017 bohr - - ------------------------------ iteration 17 ------------------------------ - - tcpu = 363.2 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 366.8 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 371.9 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.056680 eV - activation energy (<-) = 0.056692 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3785795 0.084236 F - 3 -689.2608954 0.268709 F - 4 -689.3785925 0.083511 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.019594 -0.004357 -0.011453 - 3 -4.023333 -0.000619 -0.004883 - 4 -4.019695 -0.004256 -0.011450 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.074 bohr - inter-image distance = 2.018 bohr - - ------------------------------ iteration 18 ------------------------------ - - tcpu = 375.4 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 381.7 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 390.7 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.042149 eV - activation energy (<-) = 0.042160 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3792113 0.040859 F - 3 -689.2754266 0.162231 F - 4 -689.3792222 0.040639 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.004753 -0.019198 -0.011585 - 3 -4.008837 -0.015115 -0.004865 - 4 -4.004734 -0.019217 -0.011579 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.168 bohr - inter-image distance = 2.042 bohr - - ------------------------------ iteration 19 ------------------------------ - - tcpu = 397.0 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 401.8 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 410.2 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.037000 eV - activation energy (<-) = 0.037011 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3775934 0.104354 F - 3 -689.2805760 0.099542 F - 4 -689.3776343 0.103891 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.000950 -0.023001 -0.011415 - 3 -3.999781 -0.024170 -0.004884 - 4 -4.001231 -0.022720 -0.011414 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.229 bohr - inter-image distance = 2.057 bohr - - ------------------------------ iteration 20 ------------------------------ - - tcpu = 415.0 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 422.8 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 435.2 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.043567 eV - activation energy (<-) = 0.043579 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3548908 0.405097 F - 3 -689.2740086 0.180372 F - 4 -689.3553965 0.403521 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -3.956600 -0.067351 -0.012110 - 3 -4.009958 -0.013993 -0.004832 - 4 -3.957022 -0.066929 -0.012100 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.563 bohr - inter-image distance = 2.141 bohr - - ------------------------------ iteration 21 ------------------------------ - - tcpu = 443.0 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 449.8 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 466.6 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.033917 eV - activation energy (<-) = 0.033928 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3752719 0.154808 F - 3 -689.2836590 0.031306 F - 4 -689.3753585 0.154172 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.010915 -0.013037 -0.011054 - 3 -4.003030 -0.020922 -0.004761 - 4 -4.011275 -0.012676 -0.011061 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.302 bohr - inter-image distance = 2.075 bohr - - ------------------------------ iteration 22 ------------------------------ - - tcpu = 473.3 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 477.4 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 479.8 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.033906 eV - activation energy (<-) = 0.033918 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3759629 0.137934 F - 3 -689.2836692 0.030161 F - 4 -689.3760405 0.137313 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.012806 -0.011146 -0.010801 - 3 -3.996291 -0.027661 -0.004977 - 4 -4.012867 -0.011084 -0.010818 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.302 bohr - inter-image distance = 2.075 bohr - - ------------------------------ iteration 23 ------------------------------ - - tcpu = 483.9 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 488.8 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 492.5 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.033971 eV - activation energy (<-) = 0.033982 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3787649 0.058801 F - 3 -689.2836047 0.029357 F - 4 -689.3787941 0.058518 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.024529 0.000577 -0.010464 - 3 -4.013756 -0.010196 -0.004141 - 4 -4.024256 0.000304 -0.010483 - 5 -4.010515 -0.013437 -0.021744 - - path length = 8.308 bohr - inter-image distance = 2.077 bohr - - ------------------------------ iteration 24 ------------------------------ - - tcpu = 497.4 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 501.4 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 504.9 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.033968 eV - activation energy (<-) = 0.033980 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3175756 0.006248 T - 2 -689.3801698 0.028963 F - 3 -689.2836074 0.030717 F - 4 -689.3801782 0.028379 F - 5 -689.3175871 0.006342 T - - image Fermi energy (eV) error (V) tot_charge - - 1 -4.010996 -0.012956 -0.021744 - 2 -4.023665 -0.000287 -0.010481 - 3 -4.018387 -0.005565 -0.003833 - 4 -4.023393 -0.000559 -0.010492 - 5 -4.010515 -0.013437 -0.021744 + 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 24 iterations + neb: convergence achieved in 22 iterations - NEB : 8m10.47s CPU 8m29.01s WALL + NEB : 9m42.18s CPU 7m59.95s WALL - This run was terminated on: 14:41: 5 8Feb2017 + This run was terminated on: 20:30: 7 26Aug2017 =------------------------------------------------------------------------------= JOB DONE. diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2.path b/NEB/examples/ESM_example/reference/Al001+H_fcp2.path index f4a24c521..928fb8b08 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2.path +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2.path @@ -1,42 +1,42 @@ RESTART INFORMATION - 24 + 22 50 0 NUMBER OF IMAGES 5 ENERGIES, POSITIONS AND GRADIENTS Image: 1 - -25.3319558889 - 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0 - 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 + -25.3319561397 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 0 0 0 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0 0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 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-0.000000000000 0.000046365508 Image: 3 - -25.3307075811 - 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 - 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 - 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 - 2.705582485746 2.705582485746 1.523401188109 -0.000000000000 -0.000000000000 0.000597351918 -Image: 4 - -25.3342564901 - 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 - 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 - 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 4.008531043679 4.008531043679 2.480528614714 0.000000000000 0.000000000000 -0.000541879123 -Image: 5 - -25.3319563097 - 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 + -25.3307257348 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 5.411138430000 5.411138430000 3.110553670000 0.000000000000 -0.000000000000 0.000123331348 + 2.705630417496 2.705630417496 1.488924769934 -0.000000000000 -0.000000000000 0.000122426828 +Image: 4 + -25.3343191563 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 + 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 + 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 + 4.003318217983 4.003318217983 2.485389800742 0.000000000000 0.000000000000 -0.000001971189 +Image: 5 + -25.3319562145 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 + 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 3.110553670000 -0.000000000000 0.000000000000 0.000118384137 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2.xyz b/NEB/examples/ESM_example/reference/Al001+H_fcp2.xyz index 7fd7e7c04..1962ce669 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2.xyz +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2.xyz @@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 0.7422171363 0.7422171363 1.3125712609 + H 0.7451333082 0.7451333082 1.3150827392 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 1.4317325874 1.4317325874 0.8061491883 + H 1.4317579518 1.4317579518 0.7879050536 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 2.1212232682 2.1212232682 1.3126392082 + H 2.1184647597 2.1184647597 1.3152116370 5 Al 0.0000000000 0.0000000000 0.0000000000 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2_1/Al001+H_fcp2.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp2_1/Al001+H_fcp2.esm1 index bc0ea5720..be71d2902 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2_1/Al001+H_fcp2.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2_1/Al001+H_fcp2.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 294.7066770 -294.7111044 -0.0044274 - -5.67 -0.0001 358.3857252 -358.4030325 -0.0173073 - -5.50 0.0002 403.9257795 -403.9475179 -0.0217384 - -5.33 0.0001 421.1902462 -421.2158412 -0.0255950 - -5.17 0.0002 421.2936677 -421.3185904 -0.0249228 - -5.00 0.0003 421.1787804 -421.2036295 -0.0248491 - -4.83 0.0005 421.2994600 -421.3254622 -0.0260022 - -4.67 0.0009 421.1778453 -421.2022296 -0.0243843 - -4.50 0.0011 421.2942495 -421.3214771 -0.0272276 - -4.33 0.0018 421.1863728 -421.2111223 -0.0247495 - -4.17 0.0024 421.2795657 -421.3083320 -0.0287662 - -4.00 0.0037 421.2008671 -421.2275609 -0.0266938 - -3.83 0.0051 421.2582967 -421.2896376 -0.0313409 - -3.67 0.0076 421.2158326 -421.2473117 -0.0314791 - -3.50 0.0109 421.2332331 -421.2699772 -0.0367441 - -3.33 0.0161 421.2242115 -421.2657341 -0.0415226 - -3.17 0.0235 421.2048672 -421.2537582 -0.0488910 - -3.00 0.0341 421.2168459 -421.2789189 -0.0620730 - -2.83 0.0501 421.1680681 -421.2441565 -0.0760884 - -2.67 0.0738 421.1801114 -421.2845946 -0.1044833 - -2.50 0.1095 421.1065414 -421.2424207 -0.1358794 - -2.33 0.1618 421.0884470 -421.2825728 -0.1941259 - -2.17 0.2400 420.9808949 -421.2477065 -0.2668116 - -2.00 0.3565 420.8870365 -421.2746306 -0.3875941 - -1.83 0.5286 420.7039884 -421.2574688 -0.5534804 - -1.67 0.7749 420.4536726 -421.2638795 -0.8102069 - -1.50 1.1189 420.0880920 -421.2683143 -1.1802223 - -1.33 1.5870 419.5266502 -421.2539069 -1.7272566 - -1.17 2.1944 418.7581261 -421.2773577 -2.5192317 - -1.00 2.9174 417.6027851 -421.2504791 -3.6476939 - -0.83 3.6722 416.0550577 -421.2741839 -5.2191262 - -0.67 4.3434 413.8896112 -421.1783643 -7.2887531 - -0.50 4.8404 411.1124178 -421.8403376 -10.7279198 - -0.33 5.1405 407.5534350 -422.7499649 -15.1965299 - -0.17 5.2643 403.2384286 -421.8404392 -18.6020106 - 0.00 5.2476 398.1045397 -417.9029168 -19.7983770 - 0.17 5.1258 392.1647440 -410.7973017 -18.6325577 - 0.33 4.9300 385.4599745 -400.6975158 -15.2375413 - 0.50 4.6574 377.9660432 -388.7139259 -10.7478827 - 0.67 4.2765 369.8061014 -377.0677104 -7.2616091 - 0.83 3.7858 360.9382542 -366.0725296 -5.1342755 - 1.00 3.2546 351.5473395 -355.0720080 -3.5246685 - 1.17 2.7877 341.6028702 -344.0107619 -2.4078917 - 1.33 2.4323 331.2756750 -333.0042097 -1.7285346 - 1.50 2.1702 320.5410734 -321.9255276 -1.3844542 - 1.67 1.8561 309.4915216 -310.5949106 -1.1033890 - 1.83 1.4015 298.1613883 -298.8534155 -0.6920273 - 2.00 0.9586 286.5947045 -286.8933186 -0.2986141 - 2.17 0.6291 274.9199486 -274.9538100 -0.0338614 - 2.33 0.4041 263.0908684 -262.9740602 0.1168082 - 2.50 0.2616 251.2673249 -251.0509960 0.2163290 - 2.67 0.1677 239.3282953 -239.0638009 0.2644944 - 2.83 0.1073 227.4374123 -227.1417645 0.2956478 - 3.00 0.0682 215.4634873 -215.1605676 0.3029197 - 3.17 0.0444 203.5296911 -203.2252283 0.3044628 - 3.33 0.0288 191.5609750 -191.2644222 0.2965528 - 3.50 0.0186 179.5866795 -179.3023302 0.2843493 - 3.67 0.0121 167.6446432 -167.3734208 0.2712224 - 3.83 0.0077 155.6283309 -155.3759331 0.2523978 - 4.00 0.0053 143.7215402 -143.4839445 0.2375957 - 4.17 0.0032 131.6660427 -131.4502028 0.2158399 - 4.33 0.0023 119.7915923 -119.5915397 0.2000526 - 4.50 0.0013 107.7072310 -107.5296008 0.1776302 - 4.67 0.0011 95.8525920 -95.6920253 0.1605667 - 4.83 0.0005 83.7566736 -83.6177501 0.1389236 - 5.00 0.0004 71.9027169 -71.7825802 0.1201367 - 5.17 0.0002 59.8164898 -59.7164692 0.1000206 - 5.33 0.0001 47.9419148 -47.8625220 0.0793929 - 5.50 0.0001 54.7345890 -54.6735181 0.0610709 - 5.67 -0.0000 92.7843681 -92.7444974 0.0398706 - 5.83 0.0001 151.9804742 -151.9557379 0.0247363 - 6.00 -0.0001 222.5913468 -222.5853016 0.0060452 + -5.83 0.0001274 421.2415749 -421.2621260 -0.0205511 + -5.67 -0.0000522 421.2415650 -421.2647432 -0.0231782 + -5.50 0.0001625 421.2415552 -421.2625876 -0.0210324 + -5.33 0.0000863 421.2415266 -421.2640929 -0.0225663 + -5.17 0.0002486 421.2414801 -421.2633715 -0.0218914 + -5.00 0.0003461 421.2413971 -421.2632194 -0.0218223 + -4.83 0.0005016 421.2412604 -421.2642292 -0.0229688 + -4.67 0.0008531 421.2410435 -421.2624022 -0.0213587 + -4.50 0.0010737 421.2406991 -421.2648922 -0.0241931 + -4.33 0.0017590 421.2401821 -421.2619066 -0.0217245 + -4.17 0.0023547 421.2393992 -421.2651311 -0.0257319 + -4.00 0.0036914 421.2382432 -421.2619124 -0.0236692 + -3.83 0.0051131 421.2365232 -421.2648320 -0.0283089 + -3.67 0.0075661 421.2340041 -421.2624601 -0.0284560 + -3.50 0.0109179 421.2303160 -421.2640334 -0.0337174 + -3.33 0.0161105 421.2249299 -421.2634337 -0.0385038 + -3.17 0.0235154 421.2170471 -421.2629213 -0.0458742 + -3.00 0.0341156 421.2055208 -421.2645849 -0.0590641 + -2.83 0.0500831 421.1886967 -421.2617857 -0.0730890 + -2.67 0.0737971 421.1641007 -421.2655951 -0.1014944 + -2.50 0.1095602 421.1280390 -421.2609484 -0.1329094 + -2.33 0.1618066 421.0749814 -421.2661548 -0.1911735 + -2.17 0.2400413 420.9967937 -421.2606842 -0.2638905 + -2.00 0.3565465 420.8813346 -421.2660391 -0.3847046 + -1.83 0.5287225 420.7105200 -421.2611603 -0.5506403 + -1.67 0.7750579 420.4577323 -421.2651551 -0.8074228 + -1.50 1.1190907 420.0849164 -421.2624334 -1.1775169 + -1.33 1.5871323 419.5390029 -421.2636514 -1.7246485 + -1.17 2.1945777 418.7480453 -421.2647955 -2.5167501 + -1.00 2.9176080 417.6192335 -421.2646052 -3.6453717 + -0.83 3.6724596 416.0428502 -421.2598466 -5.2169965 + -0.67 4.3435735 413.9047219 -421.1915757 -7.2868538 + -0.50 4.8404863 411.1031884 -421.8294625 -10.7262741 + -0.33 5.1404787 407.5623575 -422.7575183 -15.1951607 + -0.17 5.2642660 403.2359730 -421.8368878 -18.6009147 + 0.00 5.2474055 398.1045973 -417.9021459 -19.7975486 + 0.17 5.1255743 392.1703627 -410.8023295 -18.6319668 + 0.33 4.9296842 385.4515200 -400.6886770 -15.2371570 + 0.50 4.6571342 377.9781228 -388.7257846 -10.7476618 + 0.67 4.2762106 369.7923953 -377.0539045 -7.2615092 + 0.83 3.7855911 360.9527584 -366.0870154 -5.1342570 + 1.00 3.2544094 351.5335077 -355.0582010 -3.5246934 + 1.17 2.7876303 341.6146161 -344.0225533 -2.4079372 + 1.33 2.4322650 331.2670575 -332.9956351 -1.7285776 + 1.50 2.1701875 320.5454342 -321.9299259 -1.3844917 + 1.67 1.8561048 309.4919024 -310.5953159 -1.1034135 + 1.83 1.4014839 298.1559322 -298.8479793 -0.6920470 + 2.00 0.9586043 286.6049462 -286.9035741 -0.2986278 + 2.17 0.6291083 274.9055199 -274.9393942 -0.0338744 + 2.33 0.4040763 263.1083523 -262.9915558 0.1167964 + 2.50 0.2615870 251.2481837 -251.0318650 0.2163187 + 2.67 0.1676980 239.3473282 -239.0828450 0.2644832 + 2.83 0.1073346 227.4203376 -227.1246974 0.2956402 + 3.00 0.0682210 215.4766354 -215.1737256 0.3029098 + 3.17 0.0444135 203.5222771 -203.2178193 0.3044578 + 3.33 0.0288338 191.5610128 -191.2644678 0.2965450 + 3.50 0.0186044 179.5952606 -179.3109143 0.2843463 + 3.67 0.0120637 167.6266102 -167.3553930 0.2712172 + 3.83 0.0077310 155.6560844 -155.4036886 0.2523958 + 4.00 0.0053353 143.6843464 -143.4467531 0.2375933 + 4.17 0.0032433 131.7117909 -131.4959530 0.2158379 + 4.33 0.0023325 119.7387190 -119.5386661 0.2000530 + 4.50 0.0012877 107.7652957 -107.5876683 0.1776274 + 4.67 0.0010671 95.7916605 -95.6310912 0.1605693 + 4.83 0.0005339 83.8178693 -83.6789495 0.1389198 + 5.00 0.0004321 71.8439881 -71.7238472 0.1201409 + 5.17 0.0002163 59.8700438 -59.7700277 0.1000161 + 5.33 0.0001224 47.8960642 -47.8166665 0.0793977 + 5.50 0.0001371 35.9220640 -35.8611741 0.0608899 + 5.67 -0.0000369 23.9480467 -23.9092671 0.0387796 + 5.83 0.0001159 11.9740286 -11.9526395 0.0213891 + 6.00 -0.0000887 -0.0000000 -0.0014563 -0.0014563 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2_2/Al001+H_fcp2.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp2_2/Al001+H_fcp2.esm1 index b82e22f3d..83c18ef0e 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2_2/Al001+H_fcp2.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2_2/Al001+H_fcp2.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 295.9977341 -295.9688422 0.0288919 - -5.67 -0.0000 359.9836783 -359.9552336 0.0284447 - -5.50 0.0001 405.7408656 -405.7084402 0.0324254 - -5.33 0.0001 423.0871285 -423.0554114 0.0317171 - -5.17 0.0002 423.1910167 -423.1586440 0.0323727 - -5.00 0.0004 423.0756385 -423.0431470 0.0324915 - -4.83 0.0004 423.1968797 -423.1655417 0.0313380 - -4.67 0.0008 423.0747445 -423.0417482 0.0329963 - -4.50 0.0010 423.1917124 -423.1615299 0.0301825 - -4.33 0.0017 423.0833820 -423.0506905 0.0326915 - -4.17 0.0023 423.1770565 -423.1483163 0.0287402 - -4.00 0.0036 423.0980455 -423.0672112 0.0308343 - -3.83 0.0051 423.1558170 -423.1295319 0.0262851 - -3.67 0.0075 423.1132167 -423.0870541 0.0261626 - -3.50 0.0111 423.1307845 -423.1097833 0.0210012 - -3.33 0.0163 423.1217695 -423.1055555 0.0162140 - -3.17 0.0240 423.1023916 -423.0934988 0.0088929 - -3.00 0.0348 423.1144084 -423.1187890 -0.0043806 - -2.83 0.0513 423.0653210 -423.0838671 -0.0185461 - -2.67 0.0756 423.0771694 -423.1244754 -0.0473059 - -2.50 0.1122 423.0027918 -423.0821391 -0.0793473 - -2.33 0.1658 422.9838076 -423.1224298 -0.1386221 - -2.17 0.2456 422.8744494 -423.0874615 -0.2130121 - -2.00 0.3642 422.7781562 -423.1144423 -0.3362862 - -1.83 0.5383 422.5913233 -423.0972729 -0.5059495 - -1.67 0.7870 422.3358155 -423.1036431 -0.7678277 - -1.50 1.1325 421.9632172 -423.1081607 -1.1449435 - -1.33 1.6007 421.3926038 -423.0936380 -1.7010342 - -1.17 2.2047 420.6130081 -423.1172235 -2.5042154 - -1.00 2.9200 419.4448545 -423.0902062 -3.6453517 - -0.83 3.6620 417.8842192 -423.1140373 -5.2298182 - -0.67 4.3162 415.7072326 -423.0181198 -7.3108872 - -0.50 4.7968 412.9228975 -423.6801479 -10.7572504 - -0.33 5.0906 409.3631189 -424.5897758 -15.2266569 - -0.17 5.2310 405.0548044 -423.6801850 -18.6253806 - 0.00 5.2614 399.9322345 -419.7427983 -19.8105638 - 0.17 5.2128 394.0012884 -412.6369730 -18.6356846 - 0.33 5.0944 387.2920582 -402.5374768 -15.2454186 - 0.50 4.8873 379.7684844 -390.5535025 -10.7850181 - 0.67 4.5641 371.5439806 -378.9078187 -7.3638381 - 0.83 4.1390 362.5671179 -367.9118132 -5.3446954 - 1.00 3.6597 353.0134828 -356.9192663 -3.9057835 - 1.17 3.1824 342.8446977 -345.8290970 -2.9843993 - 1.33 2.6391 332.2351995 -334.5108312 -2.2756317 - 1.50 1.9832 321.1893903 -322.7529097 -1.5635194 - 1.67 1.3772 309.8559662 -310.8103617 -0.9543955 - 1.83 0.9207 298.3113359 -298.8533693 -0.5420334 - 2.00 0.6015 286.6022452 -286.8892161 -0.2869709 - 2.17 0.3934 274.8400594 -274.9541324 -0.1140729 - 2.33 0.2560 262.9598788 -262.9738934 -0.0140147 - 2.50 0.1668 251.1086795 -251.0511432 0.0575364 - 2.67 0.1082 239.1564024 -239.0636546 0.0927478 - 2.83 0.0711 227.2618810 -227.1419059 0.1199751 - 3.00 0.0470 215.2896623 -215.1604410 0.1292213 - 3.17 0.0312 203.3611624 -203.2253292 0.1358332 - 3.33 0.0208 191.3996553 -191.2643573 0.1352980 - 3.50 0.0136 179.4338513 -179.3023507 0.1315006 - 3.67 0.0093 167.5012059 -167.3734508 0.1277551 - 3.83 0.0060 155.4944247 -155.3758497 0.1185750 - 4.00 0.0043 143.5978942 -143.4840812 0.1138130 - 4.17 0.0026 131.5521809 -131.4500166 0.1021644 - 4.33 0.0020 119.6883999 -119.5917688 0.0966312 - 4.50 0.0012 107.6138408 -107.5293386 0.0845022 - 4.67 0.0009 95.7700476 -95.6923088 0.0777388 - 4.83 0.0005 83.6839191 -83.6174589 0.0664602 - 5.00 0.0003 71.8408480 -71.7828647 0.0579833 - 5.17 0.0003 59.7644621 -59.7162057 0.0482565 - 5.33 0.0001 47.9006969 -47.8627510 0.0379459 - 5.50 0.0002 54.7842123 -54.7523891 0.0318233 - 5.67 -0.0001 93.0575957 -93.0320926 0.0255031 - 5.83 0.0001 152.5644701 -152.5377957 0.0266745 - 6.00 -0.0001 223.5295237 -223.5051991 0.0243246 + -5.83 0.0000854 423.1408069 -423.0880727 0.0527342 + -5.67 -0.0000211 423.1408044 -423.0906686 0.0501358 + -5.50 0.0000899 423.1408008 -423.0885449 0.0522560 + -5.33 0.0001270 423.1407851 -423.0900108 0.0507743 + -5.17 0.0001641 423.1407502 -423.0893324 0.0514178 + -5.00 0.0003752 423.1406868 -423.0891377 0.0515491 + -4.83 0.0004206 423.1405698 -423.0901858 0.0503840 + -4.67 0.0008476 423.1403812 -423.0883283 0.0520528 + -4.50 0.0010136 423.1400686 -423.0908382 0.0492305 + -4.33 0.0017181 423.1395911 -423.0878452 0.0517460 + -4.17 0.0023283 423.1388542 -423.0910639 0.0477903 + -4.00 0.0036131 423.1377495 -423.0878636 0.0498859 + -3.83 0.0051400 423.1360898 -423.0907537 0.0453361 + -3.67 0.0075453 423.1336303 -423.0884200 0.0452103 + -3.50 0.0110906 423.1300001 -423.0899499 0.0400502 + -3.33 0.0162594 423.1246502 -423.0893947 0.0352554 + -3.17 0.0239734 423.1167746 -423.0888407 0.0279339 + -3.00 0.0348031 423.1051880 -423.0905390 0.0146490 + -2.83 0.0513200 423.0881928 -423.0877157 0.0004771 + -2.67 0.0755910 423.0632370 -423.0915358 -0.0282987 + -2.50 0.1122312 423.0265362 -423.0868936 -0.0603574 + -2.33 0.1658098 422.9724239 -423.0920798 -0.1196559 + -2.17 0.2457084 422.8925645 -423.0866443 -0.1940798 + -2.00 0.3642937 422.7745585 -423.0919513 -0.3173928 + -1.83 0.5384400 422.6000131 -423.0871297 -0.4871166 + -1.67 0.7871218 422.3419980 -423.0910626 -0.7490646 + -1.50 1.1327596 421.9621171 -423.0884021 -1.1262849 + -1.33 1.6010277 421.4070587 -423.0895655 -1.6825068 + -1.17 2.2051326 420.6048749 -423.0907514 -2.4858765 + -1.00 2.9206519 419.4632708 -423.0905380 -3.6272672 + -0.83 3.6627493 417.8736978 -423.0857786 -5.2120808 + -0.67 4.3170577 415.7239217 -423.0175369 -7.2936152 + -0.50 4.7977008 412.9148005 -423.6553629 -10.7405625 + -0.33 5.0914457 409.3728144 -424.5835130 -15.2106986 + -0.17 5.2317673 405.0524938 -423.6627537 -18.6102599 + 0.00 5.2618877 399.9317678 -419.7281754 -19.7964076 + 0.17 5.2128390 394.0056178 -412.6281596 -18.6225418 + 0.33 5.0936995 387.2814418 -402.5147476 -15.2333058 + 0.50 4.8855881 379.7777441 -390.5515554 -10.7738113 + 0.67 4.5610400 371.5268235 -378.8800923 -7.3532688 + 0.83 4.1346791 362.5782044 -367.9125061 -5.3343017 + 1.00 3.6547696 352.9966317 -356.8913359 -3.8947043 + 1.17 3.1783692 342.8547833 -345.8288499 -2.9740666 + 1.33 2.6389589 332.2266251 -334.4960774 -2.2694523 + 1.50 1.9864126 321.1956801 -322.7564172 -1.5607372 + 1.67 1.3805192 309.8596272 -310.8109733 -0.9513461 + 1.83 0.9232857 298.3100196 -298.8478848 -0.5378652 + 2.00 0.6032815 286.6171672 -286.8995288 -0.2823616 + 2.17 0.3945203 274.8304159 -274.9396478 -0.1092319 + 2.33 0.2567253 262.9823182 -262.9914676 -0.0091494 + 2.50 0.1672853 251.0942536 -251.0319285 0.0623251 + 2.67 0.1084529 239.1801715 -239.0827811 0.0973904 + 2.83 0.0712771 227.2491876 -227.1247652 0.1244225 + 3.00 0.0470713 215.3071196 -215.1736560 0.1334636 + 3.17 0.0312312 203.3577307 -203.2178873 0.1398434 + 3.33 0.0208070 191.4034866 -191.2644046 0.1390820 + 3.50 0.0136410 179.4460144 -179.3109695 0.1350448 + 3.67 0.0093394 167.4864120 -167.3553481 0.1310639 + 3.83 0.0060444 155.5253695 -155.4037217 0.1216478 + 4.00 0.0043100 143.5633766 -143.4467325 0.1166441 + 4.17 0.0026437 131.6007268 -131.4959612 0.1047656 + 4.33 0.0019642 119.6376552 -119.5386692 0.0989860 + 4.50 0.0011701 107.6742874 -107.5876555 0.0866319 + 4.67 0.0008853 95.7107313 -95.6311117 0.0796196 + 4.83 0.0005400 83.7470418 -83.6789240 0.0681178 + 5.00 0.0003222 71.7832675 -71.7238751 0.0593924 + 5.17 0.0002721 59.8194411 -59.7700001 0.0494410 + 5.33 0.0000523 47.8555767 -47.8166914 0.0388852 + 5.50 0.0001692 35.8916977 -35.8611539 0.0305438 + 5.67 -0.0000708 23.9278001 -23.9092810 0.0185190 + 5.83 0.0001148 11.9639049 -11.9526327 0.0112722 + 6.00 -0.0000845 0.0000000 -0.0014557 -0.0014557 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2_3/Al001+H_fcp2.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp2_3/Al001+H_fcp2.esm1 index 2da2a9625..87b6ab712 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2_3/Al001+H_fcp2.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2_3/Al001+H_fcp2.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 -0.0000 298.0219411 -297.8789621 0.1429789 - -5.67 0.0000 362.4845455 -362.3125275 0.1720180 - -5.50 0.0001 408.5793150 -408.3826819 0.1966331 - -5.33 0.0001 426.0528071 -425.8491745 0.2036326 - -5.17 0.0003 426.1574082 -425.9530202 0.2043880 - -5.00 0.0002 426.0412239 -425.8368584 0.2043655 - -4.83 0.0006 426.1633162 -425.9599433 0.2033729 - -4.67 0.0007 426.0403145 -425.8354597 0.2048548 - -4.50 0.0012 426.1581141 -425.9559078 0.2022063 - -4.33 0.0016 426.0489992 -425.8444463 0.2045529 - -4.17 0.0025 426.1433391 -425.9426329 0.2007063 - -4.00 0.0038 426.0637226 -425.8610415 0.2026811 - -3.83 0.0054 426.1218672 -425.9237652 0.1981020 - -3.67 0.0081 426.0788500 -425.8809723 0.1978777 - -3.50 0.0117 426.0963964 -425.9039281 0.1924684 - -3.33 0.0175 426.0870369 -425.8995592 0.1874778 - -3.17 0.0255 426.0671040 -425.8875640 0.1795400 - -3.00 0.0374 426.0785380 -425.9128639 0.1656741 - -2.83 0.0545 426.0281095 -425.8778712 0.1502383 - -2.67 0.0807 426.0385730 -425.9186003 0.1199726 - -2.50 0.1189 425.9615143 -425.8761046 0.0854097 - -2.33 0.1750 425.9393306 -425.9165817 0.0227489 - -2.17 0.2575 425.8248957 -425.8814112 -0.0565155 - -2.00 0.3795 425.7220746 -425.9085994 -0.1865248 - -1.83 0.5572 425.5261032 -425.8912276 -0.3651244 - -1.67 0.8080 425.2587201 -425.8977856 -0.6390655 - -1.50 1.1545 424.8710459 -425.9021395 -1.0310936 - -1.33 1.6203 424.2818969 -425.8877468 -1.6058499 - -1.17 2.2193 423.4810367 -425.9112460 -2.4302093 - -1.00 2.9234 422.2891327 -425.8842603 -3.5951276 - -0.83 3.6500 420.7046682 -425.9081270 -5.2034588 - -0.67 4.2870 418.5053363 -425.8120919 -7.3067556 - -0.50 4.7625 415.7033555 -426.4743379 -10.7709823 - -0.33 5.0790 412.1305296 -427.3836241 -15.2530945 - -0.17 5.2856 407.8106090 -426.4745320 -18.6639230 - 0.00 5.4266 402.6673740 -422.5364352 -19.8690613 - 0.17 5.5201 396.6900562 -415.4316377 -18.7415814 - 0.33 5.5589 389.8872516 -405.3306002 -15.4433487 - 0.50 5.4866 382.1989953 -393.3561924 -11.1571971 - 0.67 5.2214 373.7191571 -381.6744987 -7.9553416 - 0.83 4.6294 364.3888027 -370.3610065 -5.9722038 - 1.00 3.7213 354.4104653 -358.6377544 -4.2272891 - 1.17 2.7688 343.8077693 -346.6600060 -2.8522367 - 1.33 1.9685 332.8251908 -334.7212640 -1.8960732 - 1.50 1.3618 321.5046818 -322.7535090 -1.2488272 - 1.67 0.9301 309.9904022 -310.8058111 -0.8154089 - 1.83 0.6261 298.3337988 -298.8540831 -0.5202843 - 2.00 0.4179 286.5582684 -286.8886957 -0.3304272 - 2.17 0.2781 274.7586128 -274.9545964 -0.1959836 - 2.33 0.1867 262.8585157 -262.9734710 -0.1149553 - 2.50 0.1257 250.9987241 -251.0515164 -0.0527923 - 2.67 0.0846 239.0437683 -239.0633426 -0.0195743 - 2.83 0.0572 227.1508066 -227.1421452 0.0086614 - 3.00 0.0389 215.1818559 -215.1602835 0.0215724 - 3.17 0.0269 203.2582646 -203.2253991 0.0328656 - 3.33 0.0183 191.3021243 -191.2643775 0.0377468 - 3.50 0.0127 179.3420929 -179.3022418 0.0398511 - 3.67 0.0084 167.4156018 -167.3736433 0.0419585 - 3.83 0.0060 155.4146263 -155.3755821 0.0390441 - 4.00 0.0040 143.5246603 -143.4844121 0.0402482 - 4.17 0.0029 131.4845401 -131.4496366 0.0349035 - 4.33 0.0019 119.6275770 -119.5921816 0.0353954 - 4.50 0.0013 107.5583959 -107.5289105 0.0294854 - 4.67 0.0009 95.7215654 -95.6927345 0.0288309 - 4.83 0.0005 83.6407059 -83.6170533 0.0236527 - 5.00 0.0005 71.8046058 -71.7832342 0.0213716 - 5.17 0.0001 59.7335307 -59.7158868 0.0176439 - 5.33 0.0002 47.8765990 -47.8630074 0.0135915 - 5.50 -0.0000 54.8926856 -54.8722610 0.0204246 - 5.67 0.0001 93.5074822 -93.4687715 0.0387107 - 5.83 -0.0000 153.4932966 -153.4218227 0.0714739 - 6.00 0.0000 225.0064291 -224.9021769 0.1042522 + -5.83 -0.0000265 426.2199770 -425.9966827 0.2232944 + -5.67 0.0000341 426.2199723 -425.9992108 0.2207614 + -5.50 0.0000786 426.2199628 -425.9971171 0.2228457 + -5.33 0.0000743 426.2199424 -425.9985931 0.2213492 + -5.17 0.0002537 426.2199070 -425.9978660 0.2220410 + -5.00 0.0002356 426.2198371 -425.9977535 0.2220836 + -4.83 0.0005917 426.2197241 -425.9986941 0.2210300 + -4.67 0.0006872 426.2195262 -425.9969590 0.2225672 + -4.50 0.0012216 426.2192149 -425.9993434 0.2198715 + -4.33 0.0016218 426.2187205 -425.9964666 0.2222539 + -4.17 0.0025780 426.2179684 -425.9995900 0.2183784 + -4.00 0.0037400 426.2168200 -425.9964544 0.2203656 + -3.83 0.0054977 426.2150903 -425.9993176 0.2157727 + -3.67 0.0080708 426.2125076 -425.9969691 0.2155384 + -3.50 0.0118045 426.2086742 -425.9985554 0.2101188 + -3.33 0.0176049 426.2030035 -425.9979063 0.2050972 + -3.17 0.0255678 426.1946098 -425.9974762 0.1971336 + -3.00 0.0375134 426.1822447 -425.9990315 0.1832132 + -2.83 0.0547257 426.1640667 -425.9963568 0.1677099 + -2.67 0.0809630 426.1373838 -426.0000375 0.1373463 + -2.50 0.1191886 426.0981433 -425.9955103 0.1026329 + -2.33 0.1754624 426.0404060 -426.0006198 0.0397861 + -2.17 0.2581097 425.9554451 -425.9952111 -0.0397660 + -2.00 0.3803268 425.8304235 -426.0005493 -0.1701258 + -1.83 0.5580624 425.6464053 -425.9956352 -0.3492299 + -1.67 0.8090308 425.3759294 -425.9997197 -0.6237903 + -1.50 1.1556224 424.9802425 -425.9968565 -1.0166140 + -1.33 1.6213739 424.4059248 -425.9982595 -1.5923347 + -1.17 2.2202330 423.5813897 -425.9991892 -2.4177995 + -1.00 2.9238861 422.4152151 -425.9992229 -3.5840078 + -0.83 3.6502395 420.8006184 -425.9942562 -5.1936377 + -0.67 4.2871383 418.6277721 -425.9261470 -7.2983749 + -0.50 4.7636307 415.7999920 -426.5639545 -10.7639625 + -0.33 5.0819386 412.2442065 -427.4919649 -15.2477584 + -0.17 5.2918384 407.9109563 -426.5715558 -18.6605995 + 0.00 5.4373132 402.7674992 -422.6363463 -19.8688471 + 0.17 5.5375948 396.7913022 -415.5373547 -18.7460525 + 0.33 5.5825219 389.9670934 -405.4224769 -15.4553834 + 0.50 5.5132322 382.2887836 -393.4700769 -11.1812932 + 0.67 5.2399649 373.7680662 -381.7451089 -7.9770426 + 0.83 4.6210141 364.4488310 -370.4153864 -5.9665554 + 1.00 3.6942894 354.4255417 -358.6283762 -4.2028345 + 1.17 2.7428725 343.8362739 -346.6705725 -2.8342986 + 1.33 1.9482340 332.8245476 -334.7128194 -1.8882718 + 1.50 1.3482408 321.5117235 -322.7578334 -1.2461099 + 1.67 0.9212632 309.9900413 -310.8062911 -0.8162498 + 1.83 0.6203304 298.3255795 -298.8485494 -0.5229700 + 2.00 0.4143631 286.5648306 -286.8990790 -0.3342483 + 2.17 0.2759347 274.7397255 -274.9400228 -0.2002974 + 2.33 0.1855824 262.8717133 -262.9911478 -0.1194345 + 2.50 0.1249288 250.9748897 -251.0321923 -0.0573026 + 2.67 0.0843104 239.0586633 -239.0825767 -0.0239134 + 2.83 0.0569296 227.1293498 -227.1249090 0.0044408 + 3.00 0.0388491 215.1911927 -215.1735710 0.0176217 + 3.17 0.0268781 203.2470035 -203.2179184 0.0290850 + 3.33 0.0183012 191.2986544 -191.2644201 0.0342343 + 3.50 0.0126644 179.3474605 -179.3109171 0.0365434 + 3.67 0.0084592 167.3943108 -167.3554269 0.0388838 + 3.83 0.0060662 155.4398379 -155.4036277 0.0362102 + 4.00 0.0040114 143.4844347 -143.4468308 0.0376039 + 4.17 0.0028866 131.5284018 -131.4958685 0.0325333 + 4.33 0.0018418 119.5719281 -119.5387481 0.0331800 + 4.50 0.0013286 107.6151635 -107.5875967 0.0275667 + 4.67 0.0009030 95.6581950 -95.6311465 0.0270486 + 4.83 0.0005634 83.7010872 -83.6789147 0.0221725 + 5.00 0.0004391 71.7438894 -71.7238599 0.0200295 + 5.17 0.0001629 59.7866279 -59.7700369 0.0165909 + 5.33 0.0002389 47.8293346 -47.8166379 0.0126967 + 5.50 -0.0000061 35.8720115 -35.8612182 0.0107932 + 5.67 0.0001264 23.9146818 -23.9092126 0.0054691 + 5.83 -0.0000609 11.9573393 -11.9526984 0.0046409 + 6.00 0.0000638 0.0000000 -0.0013988 -0.0013988 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2_4/Al001+H_fcp2.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp2_4/Al001+H_fcp2.esm1 index 4770c0524..b122abe91 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2_4/Al001+H_fcp2.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2_4/Al001+H_fcp2.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 295.9978552 -295.9685859 0.0292692 - -5.67 -0.0000 359.9838232 -359.9549173 0.0289060 - -5.50 0.0001 405.7410278 -405.7080814 0.0329464 - -5.33 0.0001 423.0872973 -423.0550366 0.0322607 - -5.17 0.0002 423.1911855 -423.1582691 0.0329164 - -5.00 0.0004 423.0758073 -423.0427721 0.0330352 - -4.83 0.0004 423.1970486 -423.1651668 0.0318818 - -4.67 0.0008 423.0749134 -423.0413733 0.0335400 - -4.50 0.0010 423.1918814 -423.1611549 0.0307264 - -4.33 0.0017 423.0835511 -423.0503157 0.0332354 - -4.17 0.0023 423.1772257 -423.1479413 0.0292843 - -4.00 0.0036 423.0982147 -423.0668364 0.0313783 - -3.83 0.0051 423.1559864 -423.1291569 0.0268294 - -3.67 0.0075 423.1133862 -423.0866793 0.0267070 - -3.50 0.0111 423.1309542 -423.1094084 0.0215458 - -3.33 0.0163 423.1219393 -423.1051806 0.0167586 - -3.17 0.0240 423.1025615 -423.0931239 0.0094377 - -3.00 0.0348 423.1145784 -423.1184141 -0.0038357 - -2.83 0.0513 423.0654910 -423.0834922 -0.0180013 - -2.67 0.0756 423.0773394 -423.1241005 -0.0467611 - -2.50 0.1122 423.0029615 -423.0817642 -0.0788027 - -2.33 0.1658 422.9839770 -423.1220548 -0.1380778 - -2.17 0.2456 422.8746181 -423.0870866 -0.2124685 - -2.00 0.3642 422.7783240 -423.1140674 -0.3357434 - -1.83 0.5383 422.5914899 -423.0968980 -0.5054081 - -1.67 0.7870 422.3359803 -423.1032682 -0.7672879 - -1.50 1.1325 421.9633799 -423.1077858 -1.1444059 - -1.33 1.6007 421.3927638 -423.0932631 -1.7004993 - -1.17 2.2047 420.6131646 -423.1168486 -2.5036840 - -1.00 2.9201 419.4450065 -423.0898313 -3.6448248 - -0.83 3.6620 417.8843655 -423.1136624 -5.2292969 - -0.67 4.3162 415.7073719 -423.0177450 -7.3103732 - -0.50 4.7968 412.9230283 -423.6797729 -10.7567446 - -0.33 5.0906 409.3632397 -424.5894011 -15.2261613 - -0.17 5.2311 405.0549138 -423.6798100 -18.6248962 - 0.00 5.2614 399.9323312 -419.7424235 -19.8100923 - 0.17 5.2128 394.0013720 -412.6365980 -18.6352261 - 0.33 5.0944 387.2921294 -402.5371020 -15.2449726 - 0.50 4.8873 379.7685460 -390.5531277 -10.7845817 - 0.67 4.5640 371.5440379 -378.9074436 -7.3634057 - 0.83 4.1389 362.5671796 -367.9114384 -5.3442587 - 1.00 3.6596 353.0135613 -356.9188858 -3.9053245 - 1.17 3.1823 342.8448074 -345.8287707 -2.9839633 - 1.33 2.6391 332.2353510 -334.5106665 -2.2753155 - 1.50 1.9833 321.1895811 -322.7528856 -1.5633045 - 1.67 1.3773 309.8561833 -310.8103673 -0.9541841 - 1.83 0.9207 298.3115659 -298.8533685 -0.5418026 - 2.00 0.6016 286.6024784 -286.8892165 -0.2867381 - 2.17 0.3934 274.8402897 -274.9541321 -0.1138424 - 2.33 0.2560 262.9601024 -262.9738936 -0.0137912 - 2.50 0.1669 251.1088945 -251.0511431 0.0577514 - 2.67 0.1082 239.1566076 -239.0636546 0.0929530 - 2.83 0.0711 227.2620760 -227.1419059 0.1201701 - 3.00 0.0470 215.2898470 -215.1604410 0.1294060 - 3.17 0.0312 203.3613366 -203.2253293 0.1360073 - 3.33 0.0208 191.3998190 -191.2643572 0.1354618 - 3.50 0.0136 179.4340046 -179.3023508 0.1316538 - 3.67 0.0093 167.5013489 -167.3734507 0.1278982 - 3.83 0.0060 155.4945574 -155.3758498 0.1187076 - 4.00 0.0043 143.5980167 -143.4840811 0.1139355 - 4.17 0.0026 131.5522931 -131.4500166 0.1022765 - 4.33 0.0020 119.6885020 -119.5917688 0.0967332 - 4.50 0.0012 107.6139326 -107.5293386 0.0845940 - 4.67 0.0009 95.7701292 -95.6923088 0.0778204 - 4.83 0.0005 83.6839904 -83.6174589 0.0665315 - 5.00 0.0003 71.8409092 -71.7828647 0.0580445 - 5.17 0.0003 59.7645131 -59.7162057 0.0483075 - 5.33 0.0001 47.9007378 -47.8627510 0.0379867 - 5.50 0.0002 54.7842508 -54.7523729 0.0318779 - 5.67 -0.0001 93.0576450 -93.0320340 0.0256110 - 5.83 0.0001 152.5645395 -152.5376770 0.0268624 - 6.00 -0.0001 223.5296183 -223.5050117 0.0246066 + -5.83 0.0000853 423.1483702 -423.0873615 0.0610086 + -5.67 -0.0000207 423.1483677 -423.0899573 0.0584103 + -5.50 0.0000900 423.1483641 -423.0878338 0.0605303 + -5.33 0.0001276 423.1483483 -423.0892996 0.0590487 + -5.17 0.0001646 423.1483132 -423.0886213 0.0596919 + -5.00 0.0003763 423.1482496 -423.0884265 0.0598231 + -4.83 0.0004216 423.1481322 -423.0894747 0.0586575 + -4.67 0.0008491 423.1479430 -423.0876171 0.0603258 + -4.50 0.0010154 423.1476297 -423.0901270 0.0575027 + -4.33 0.0017203 423.1471511 -423.0871340 0.0600171 + -4.17 0.0023314 423.1464128 -423.0903527 0.0560600 + -4.00 0.0036167 423.1453062 -423.0871525 0.0581536 + -3.83 0.0051449 423.1436441 -423.0900425 0.0536016 + -3.67 0.0075510 423.1411813 -423.0877089 0.0534724 + -3.50 0.0110984 423.1375470 -423.0892387 0.0483084 + -3.33 0.0162692 423.1321918 -423.0886836 0.0435082 + -3.17 0.0239865 423.1243095 -423.0881295 0.0361799 + -3.00 0.0348199 423.1127140 -423.0898279 0.0228861 + -2.83 0.0513423 423.0957074 -423.0870046 0.0087028 + -2.67 0.0756210 423.0707367 -423.0908246 -0.0200878 + -2.50 0.1122719 423.0340164 -423.0861825 -0.0521660 + -2.33 0.1658662 422.9798784 -423.0913686 -0.1114902 + -2.17 0.2457862 422.8999844 -423.0859333 -0.1859488 + -2.00 0.3644032 422.7819319 -423.0912401 -0.3093082 + -1.83 0.5385928 422.6073229 -423.0864186 -0.4790956 + -1.67 0.7873340 422.3492208 -423.0903514 -0.7411306 + -1.50 1.1330474 421.9692200 -423.0876910 -1.1184709 + -1.33 1.6014107 421.4139974 -423.0888543 -1.6748570 + -1.17 2.2056234 420.6115905 -423.0900402 -2.4784497 + -1.00 2.9212452 419.4696881 -423.0898269 -3.6201387 + -0.83 3.6634081 417.8797265 -423.0850673 -5.2053408 + -0.67 4.3177143 415.7294616 -423.0168259 -7.2873643 + -0.50 4.7982746 412.9197520 -423.6546516 -10.7348996 + -0.33 5.0918585 409.3770906 -424.5828021 -15.2057115 + -0.17 5.2319609 405.0560322 -423.6620423 -18.6060101 + 0.00 5.2618223 399.9345392 -419.7274645 -19.7929253 + 0.17 5.2125076 394.0076324 -412.6274482 -18.6198159 + 0.33 5.0931236 387.2827501 -402.5140366 -15.2312865 + 0.50 4.8848248 379.7784335 -390.5508443 -10.7724108 + 0.67 4.5601591 371.5270102 -378.8793808 -7.3523706 + 0.83 4.1337713 362.5780222 -367.9117950 -5.3337728 + 1.00 3.6539291 352.9962185 -356.8906141 -3.8943956 + 1.17 3.1777022 342.8542668 -345.8282276 -2.9739608 + 1.33 2.6386201 332.2261052 -334.4957596 -2.2696544 + 1.50 1.9863568 321.1952092 -322.7563691 -1.5611599 + 1.67 1.3805656 309.8592165 -310.8109840 -0.9517675 + 1.83 0.9233608 298.3096629 -298.8478834 -0.5382205 + 2.00 0.6033495 286.6168534 -286.8995296 -0.2826762 + 2.17 0.3945730 274.8301347 -274.9396474 -0.1095127 + 2.33 0.2567643 262.9820614 -262.9914678 -0.0094064 + 2.50 0.1673108 251.0940153 -251.0319284 0.0620868 + 2.67 0.1084689 239.1799478 -239.0827811 0.0971667 + 2.83 0.0712847 227.2489759 -227.1247653 0.1242107 + 3.00 0.0470754 215.3069188 -215.1736559 0.1332629 + 3.17 0.0312316 203.3575401 -203.2178875 0.1396526 + 3.33 0.0208068 191.4033061 -191.2644045 0.1389016 + 3.50 0.0136395 179.4458440 -179.3109697 0.1348743 + 3.67 0.0093382 167.4862520 -167.3553479 0.1309040 + 3.83 0.0060430 155.5252201 -155.4037218 0.1214983 + 4.00 0.0043087 143.5632379 -143.4467325 0.1165055 + 4.17 0.0026427 131.6005990 -131.4959612 0.1046378 + 4.33 0.0019630 119.6375385 -119.5386693 0.0988693 + 4.50 0.0011695 107.6741820 -107.5876554 0.0865266 + 4.67 0.0008843 95.7106373 -95.6311118 0.0795255 + 4.83 0.0005397 83.7469593 -83.6789239 0.0680354 + 5.00 0.0003214 71.7831966 -71.7238752 0.0593214 + 5.17 0.0002719 59.8193819 -59.7700001 0.0493818 + 5.33 0.0000517 47.8555292 -47.8166915 0.0388377 + 5.50 0.0001690 35.8916620 -35.8611539 0.0305082 + 5.67 -0.0000711 23.9277763 -23.9092811 0.0184952 + 5.83 0.0001146 11.9638930 -11.9526327 0.0112603 + 6.00 -0.0000845 -0.0000000 -0.0014557 -0.0014557 diff --git a/NEB/examples/ESM_example/reference/Al001+H_fcp2_5/Al001+H_fcp2.esm1 b/NEB/examples/ESM_example/reference/Al001+H_fcp2_5/Al001+H_fcp2.esm1 index 9461d2138..ac18e3a05 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_fcp2_5/Al001+H_fcp2.esm1 +++ b/NEB/examples/ESM_example/reference/Al001+H_fcp2_5/Al001+H_fcp2.esm1 @@ -1,73 +1,73 @@ #z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) - -5.83 0.0001 294.7083631 -294.7111044 -0.0027414 - -5.67 -0.0001 358.3878061 -358.4030325 -0.0152264 - -5.50 0.0002 403.9281401 -403.9475179 -0.0193778 - -5.33 0.0001 421.1927122 -421.2158412 -0.0231290 - -5.17 0.0002 421.2961342 -421.3185904 -0.0224563 - -5.00 0.0003 421.1812460 -421.2036295 -0.0223835 - -4.83 0.0005 421.3019261 -421.3254622 -0.0235361 - -4.67 0.0009 421.1803102 -421.2022296 -0.0219194 - -4.50 0.0011 421.2967146 -421.3214771 -0.0247625 - -4.33 0.0018 421.1888364 -421.2111223 -0.0222859 - -4.17 0.0024 421.2820288 -421.3083320 -0.0263032 - -4.00 0.0037 421.2033281 -421.2275609 -0.0242328 - -3.83 0.0051 421.2607559 -421.2896376 -0.0288818 - -3.67 0.0076 421.2182887 -421.2473117 -0.0290231 - -3.50 0.0109 421.2356854 -421.2699772 -0.0342918 - -3.33 0.0161 421.2266588 -421.2657341 -0.0390753 - -3.17 0.0235 421.2073080 -421.2537582 -0.0464502 - -3.00 0.0341 421.2192783 -421.2789189 -0.0596406 - -2.83 0.0501 421.1704894 -421.2441565 -0.0736671 - -2.67 0.0738 421.1825190 -421.2845946 -0.1020756 - -2.50 0.1096 421.1089311 -421.2424207 -0.1334896 - -2.33 0.1618 421.0908147 -421.2825728 -0.1917582 - -2.17 0.2400 420.9832345 -421.2477065 -0.2644720 - -2.00 0.3565 420.8893412 -421.2746306 -0.3852894 - -1.83 0.5287 420.7062490 -421.2574688 -0.5512198 - -1.67 0.7750 420.4558774 -421.2638795 -0.8080021 - -1.50 1.1191 420.0902256 -421.2683143 -1.1780887 - -1.33 1.5871 419.5286929 -421.2539069 -1.7252139 - -1.17 2.1945 418.7600540 -421.2773577 -2.5173037 - -1.00 2.9176 417.6045708 -421.2504791 -3.6459083 - -0.83 3.6724 416.0566729 -421.2741839 -5.2175110 - -0.67 4.3435 413.8910300 -421.1783643 -7.2873343 - -0.50 4.8404 411.1136213 -421.8403376 -10.7267163 - -0.33 5.1404 407.5544135 -422.7499649 -15.1955514 - -0.17 5.2643 403.2391845 -421.8404392 -18.6012547 - 0.00 5.2474 398.1050860 -417.9029168 -19.7978307 - 0.17 5.1256 392.1651038 -410.7973017 -18.6321979 - 0.33 4.9297 385.4601783 -400.6975158 -15.2373375 - 0.50 4.6572 377.9661261 -388.7139259 -10.7477998 - 0.67 4.2763 369.8060999 -377.0677104 -7.2616106 - 0.83 3.7856 360.9382020 -366.0725296 -5.1343276 - 1.00 3.2544 351.5472655 -355.0720080 -3.5247425 - 1.17 2.7877 341.6027951 -344.0107619 -2.4079669 - 1.33 2.4323 331.2756119 -333.0042097 -1.7285978 - 1.50 2.1702 320.5410274 -321.9255276 -1.3845002 - 1.67 1.8561 309.4914920 -310.5949106 -1.1034186 - 1.83 1.4015 298.1613705 -298.8534155 -0.6920450 - 2.00 0.9586 286.5946939 -286.8933186 -0.2986248 - 2.17 0.6291 274.9199420 -274.9538100 -0.0338680 - 2.33 0.4041 263.0908636 -262.9740602 0.1168034 - 2.50 0.2616 251.2673214 -251.0509960 0.2163254 - 2.67 0.1677 239.3282921 -239.0638009 0.2644912 - 2.83 0.1073 227.4374096 -227.1417645 0.2956451 - 3.00 0.0682 215.4634846 -215.1605676 0.3029170 - 3.17 0.0444 203.5296887 -203.2252283 0.3044604 - 3.33 0.0288 191.5609727 -191.2644222 0.2965505 - 3.50 0.0186 179.5866773 -179.3023302 0.2843471 - 3.67 0.0121 167.6446413 -167.3734208 0.2712206 - 3.83 0.0077 155.6283291 -155.3759331 0.2523960 - 4.00 0.0053 143.7215390 -143.4839445 0.2375945 - 4.17 0.0032 131.6660413 -131.4502028 0.2158385 - 4.33 0.0023 119.7915918 -119.5915397 0.2000521 - 4.50 0.0013 107.7072300 -107.5296008 0.1776292 - 4.67 0.0011 95.8525919 -95.6920253 0.1605665 - 4.83 0.0005 83.7566730 -83.6177501 0.1389229 - 5.00 0.0004 71.9027171 -71.7825802 0.1201368 - 5.17 0.0002 59.8164894 -59.7164692 0.1000202 - 5.33 0.0001 47.9419150 -47.8625220 0.0793931 - 5.50 0.0001 54.7346948 -54.6735181 0.0611767 - 5.67 -0.0000 92.7847536 -92.7444974 0.0402562 - 5.83 0.0001 151.9812545 -151.9557379 0.0255166 - 6.00 -0.0001 222.5925800 -222.5853016 0.0072784 + -5.83 0.0001275 421.2417449 -421.2621260 -0.0203811 + -5.67 -0.0000520 421.2417350 -421.2647432 -0.0230082 + -5.50 0.0001627 421.2417252 -421.2625876 -0.0208624 + -5.33 0.0000866 421.2416965 -421.2640929 -0.0223965 + -5.17 0.0002490 421.2416498 -421.2633715 -0.0217216 + -5.00 0.0003467 421.2415667 -421.2632194 -0.0216527 + -4.83 0.0005023 421.2414297 -421.2642292 -0.0227996 + -4.67 0.0008541 421.2412123 -421.2624022 -0.0211899 + -4.50 0.0010749 421.2408674 -421.2648922 -0.0240248 + -4.33 0.0017604 421.2403495 -421.2619066 -0.0215571 + -4.17 0.0023564 421.2395657 -421.2651311 -0.0255654 + -4.00 0.0036935 421.2384084 -421.2619124 -0.0235040 + -3.83 0.0051157 421.2366869 -421.2648320 -0.0281452 + -3.67 0.0075694 421.2341659 -421.2624601 -0.0282943 + -3.50 0.0109219 421.2304752 -421.2640334 -0.0335581 + -3.33 0.0161155 421.2250861 -421.2634337 -0.0383476 + -3.17 0.0235214 421.2171994 -421.2629213 -0.0457219 + -3.00 0.0341230 421.2056683 -421.2645849 -0.0589166 + -2.83 0.0500924 421.1888383 -421.2617857 -0.0729475 + -2.67 0.0738093 421.1642349 -421.2655951 -0.1013602 + -2.50 0.1095763 421.1281640 -421.2609484 -0.1327844 + -2.33 0.1618279 421.0750946 -421.2661548 -0.1910603 + -2.17 0.2400685 420.9968919 -421.2606842 -0.2637924 + -2.00 0.3565803 420.8814135 -421.2660391 -0.3846256 + -1.83 0.5287623 420.7105745 -421.2611603 -0.5505857 + -1.67 0.7751024 420.4577565 -421.2651551 -0.8073987 + -1.50 1.1191375 420.0849033 -421.2624334 -1.1775301 + -1.33 1.5871774 419.5389454 -421.2636514 -1.7247060 + -1.17 2.1946146 418.7479367 -421.2647955 -2.5168588 + -1.00 2.9176267 417.6190681 -421.2646052 -3.6455371 + -0.83 3.6724483 416.0426253 -421.2598466 -5.2172213 + -0.67 4.3435219 413.9044395 -421.1915757 -7.2871362 + -0.50 4.8403899 411.1028564 -421.8294625 -10.7266061 + -0.33 5.1403437 407.5619906 -422.7575183 -15.1955277 + -0.17 5.2641118 403.2355916 -421.8368878 -18.6012961 + 0.00 5.2472614 398.1042247 -417.9021459 -19.7979212 + 0.17 5.1254707 392.1700206 -410.8023295 -18.6323089 + 0.33 4.9296411 385.4512240 -400.6886770 -15.2374531 + 0.50 4.6571537 377.9778794 -388.7257846 -10.7479052 + 0.67 4.2762776 369.7922018 -377.0539045 -7.2617027 + 0.83 3.7856797 360.9526048 -366.0870154 -5.1344106 + 1.00 3.2544919 351.5333808 -355.0582010 -3.5248203 + 1.17 2.7876840 341.6145036 -344.0225533 -2.4080497 + 1.33 2.4322795 331.2669512 -332.9956351 -1.7286839 + 1.50 2.1701656 320.5453320 -321.9299259 -1.3845939 + 1.67 1.8560686 309.4918072 -310.5953159 -1.1035087 + 1.83 1.4014621 298.1558493 -298.8479793 -0.6921300 + 2.00 0.9586034 286.6048788 -286.9035741 -0.2986953 + 2.17 0.6291206 274.9054682 -274.9393942 -0.0339261 + 2.33 0.4040941 263.1083145 -262.9915558 0.1167587 + 2.50 0.2616048 251.2481572 -251.0318650 0.2162922 + 2.67 0.1677134 239.3473104 -239.0828450 0.2644654 + 2.83 0.1073468 227.4203260 -227.1246974 0.2956286 + 3.00 0.0682303 215.4766282 -215.1737256 0.3029026 + 3.17 0.0444203 203.5222729 -203.2178193 0.3044536 + 3.33 0.0288386 191.5610105 -191.2644678 0.2965427 + 3.50 0.0186075 179.5952595 -179.3109143 0.2843451 + 3.67 0.0120657 167.6266097 -167.3553930 0.2712168 + 3.83 0.0077323 155.6560844 -155.4036886 0.2523958 + 4.00 0.0053360 143.6843465 -143.4467531 0.2375934 + 4.17 0.0032437 131.7117911 -131.4959530 0.2158381 + 4.33 0.0023327 119.7387193 -119.5386661 0.2000532 + 4.50 0.0012879 107.7652959 -107.5876683 0.1776276 + 4.67 0.0010671 95.7916607 -95.6310912 0.1605694 + 4.83 0.0005338 83.8178694 -83.6789495 0.1389199 + 5.00 0.0004320 71.8439882 -71.7238472 0.1201410 + 5.17 0.0002163 59.8700438 -59.7700277 0.1000161 + 5.33 0.0001223 47.8960642 -47.8166665 0.0793977 + 5.50 0.0001371 35.9220640 -35.8611741 0.0608899 + 5.67 -0.0000369 23.9480467 -23.9092671 0.0387796 + 5.83 0.0001159 11.9740285 -11.9526395 0.0213891 + 6.00 -0.0000887 -0.0000000 -0.0014563 -0.0014563 diff --git a/NEB/examples/ESM_example/reference/Al001+H_pbc.axsf b/NEB/examples/ESM_example/reference/Al001+H_pbc.axsf index 3bc93a47c..6de0f8008 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_pbc.axsf +++ b/NEB/examples/ESM_example/reference/Al001+H_pbc.axsf @@ -6,36 +6,36 @@ 0.0000000000 0.0000000000 12.0000047284 PRIMCOORD 1 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 - H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 -0.0000000000 -0.0004068264 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 +Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 +Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 1.6460341083 -0.0000000000 0.0000000000 -0.0004058498 PRIMCOORD 2 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 0.7395885192 0.7395885192 1.3188285491 0.0000000000 0.0000000000 0.0001643194 + H 0.7365149826 0.7365149826 1.3199086740 0.0000000000 0.0000000000 0.0005089768 PRIMCOORD 3 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 - H 1.4317256020 1.4317256020 0.8106562787 0.0000000000 0.0000000000 -0.0014102573 + H 1.4317251349 1.4317251349 0.8140937791 -0.0000000000 -0.0000000000 -0.0015860888 PRIMCOORD 4 5 1 Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 - H 2.1238625509 2.1238625509 1.3188285215 -0.0000000000 -0.0000000000 0.0001643140 + H 2.1269365609 2.1269365609 1.3199088793 -0.0000000000 -0.0000000000 0.0005090134 PRIMCOORD 5 5 1 -Al 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -Al 2.8634511297 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -Al 0.0000000000 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -Al 2.8634511297 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 - H 2.8634511297 2.8634511297 1.6460341083 0.0000000000 0.0000000000 -0.0004064807 +Al 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 +Al 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 +Al 0.0000000000 2.8634511297 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 +Al 2.8634511297 2.8634511297 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 + H 2.8634511297 2.8634511297 1.6460341083 -0.0000000000 -0.0000000000 -0.0004073392 diff --git a/NEB/examples/ESM_example/reference/Al001+H_pbc.crd b/NEB/examples/ESM_example/reference/Al001+H_pbc.crd index f34553a85..7698c3304 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_pbc.crd +++ b/NEB/examples/ESM_example/reference/Al001+H_pbc.crd @@ -11,21 +11,21 @@ ATOMIC_POSITIONS (bohr) Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 1.3976197523 1.3976197523 2.4922247740 + H 1.3918116100 1.3918116100 2.4942659143 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 2.7055692853 2.7055692853 1.5319183547 + H 2.7055684025 2.7055684025 1.5384142890 INTERMEDIATE_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 Al 5.4111384300 0.0000000000 0.0000000000 Al 0.0000000000 5.4111384300 0.0000000000 Al 5.4111384300 5.4111384300 0.0000000000 - H 4.0135185652 4.0135185652 2.4922247218 + H 4.0193276022 4.0193276022 2.4942663022 LAST_IMAGE ATOMIC_POSITIONS (bohr) Al 0.0000000000 0.0000000000 0.0000000000 diff --git a/NEB/examples/ESM_example/reference/Al001+H_pbc.dat b/NEB/examples/ESM_example/reference/Al001+H_pbc.dat index 332d7b864..638d44238 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_pbc.dat +++ b/NEB/examples/ESM_example/reference/Al001+H_pbc.dat @@ -1,5 +1,5 @@ - 0.0000000000 0.0000000000 0.0110703086 - 0.2492088191 -0.0630799674 0.0230905549 - 0.5000000105 0.0312765004 0.0383750535 - 0.7507911608 -0.0630799727 0.0230896670 - 1.0000000000 -0.0000000718 0.0110609022 + 0.0000000000 0.0000000000 0.0110437348 + 0.2483832694 -0.0627976290 0.0483851621 + 0.4999998776 0.0314196311 0.0431596708 + 0.7516168717 -0.0627975851 0.0483927277 + 1.0000000000 0.0000000536 0.0110842635 diff --git a/NEB/examples/ESM_example/reference/Al001+H_pbc.in b/NEB/examples/ESM_example/reference/Al001+H_pbc.in index deb7113e1..2ee40c699 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_pbc.in +++ b/NEB/examples/ESM_example/reference/Al001+H_pbc.in @@ -11,8 +11,8 @@ END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = 'Al001+H_pbc' - outdir = '/home/pietro/espresso-svn/tempdir/', - pseudo_dir = '/home/pietro/espresso-svn/pseudo/', + outdir = '/Users/otani/ESPRESSO/qe-6.1/tempdir/', + pseudo_dir = '/Users/otani/ESPRESSO/qe-6.1/pseudo/', / &SYSTEM ibrav = 0, diff --git a/NEB/examples/ESM_example/reference/Al001+H_pbc.int b/NEB/examples/ESM_example/reference/Al001+H_pbc.int index 979118855..e87f175ae 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_pbc.int +++ b/NEB/examples/ESM_example/reference/Al001+H_pbc.int @@ -1,251 +1,251 @@ 0.0000000000 0.0000000000 - 0.0040000000 -0.0000487256 - 0.0080000000 -0.0001927834 - 0.0120000000 -0.0004289949 - 0.0160000000 -0.0007541816 - 0.0200000000 -0.0011651653 - 0.0240000000 -0.0016587672 - 0.0280000000 -0.0022318091 - 0.0320000000 -0.0028811124 - 0.0360000000 -0.0036034987 - 0.0400000000 -0.0043957895 - 0.0440000000 -0.0052548064 - 0.0480000000 -0.0061773709 - 0.0520000000 -0.0071603046 - 0.0560000000 -0.0082004290 - 0.0600000000 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diff --git a/NEB/examples/ESM_example/reference/Al001+H_pbc.out b/NEB/examples/ESM_example/reference/Al001+H_pbc.out index 8e0c8b6f8..406a949e4 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_pbc.out +++ b/NEB/examples/ESM_example/reference/Al001+H_pbc.out @@ -1,5 +1,5 @@ - Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 13:55:36 + Program NEB v.6.1 (svn rev. 13369) starts on 26Aug2017 at 18:45:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -8,8 +8,9 @@ in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote - Parallel version (MPI), running on 4 processors - R & G space division: proc/nbgrp/npool/nimage = 4 + Parallel version (MPI & OpenMP), running on 2 processor cores + Number of MPI processes: 1 + Threads/MPI process: 2 parsing_file_name: Al001+H_pbc.in Reading input from pw_1.in @@ -36,22 +37,22 @@ ------------------------------ iteration 1 ------------------------------ tcpu = 0.1 self-consistency for image 1 - tcpu = 6.1 self-consistency for image 2 + tcpu = 7.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 11.0 self-consistency for image 3 + tcpu = 12.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 16.7 self-consistency for image 4 + tcpu = 18.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 21.6 self-consistency for image 5 + tcpu = 24.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input @@ -62,43 +63,43 @@ image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.1764847 1.146516 F - 3 -688.7770240 1.053764 F - 4 -689.1764841 1.146528 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.1764849 1.146568 F + 3 -688.7770239 1.053655 F + 4 -689.1764855 1.146647 F + 5 -689.3155241 0.011084 T path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 2 ------------------------------ - tcpu = 28.5 self-consistency for image 2 + tcpu = 31.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 32.5 self-consistency for image 3 + tcpu = 34.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 36.7 self-consistency for image 4 + tcpu = 38.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.527113 eV - activation energy (<-) = 0.527113 eV + activation energy (->) = 0.527114 eV + activation energy (<-) = 0.527114 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.1898451 1.118543 F - 3 -688.7884113 1.044988 F - 4 -689.1898455 1.118546 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.1898456 1.118551 F + 3 -688.7884101 1.044982 F + 4 -689.1898461 1.118638 F + 5 -689.3155241 0.011084 T path length = 7.653 bohr inter-image distance = 1.913 bohr @@ -110,545 +111,769 @@ Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 55.0 self-consistency for image 3 + tcpu = 48.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 68.0 self-consistency for image 4 + tcpu = 54.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.356454 eV - activation energy (<-) = 0.356454 eV + activation energy (->) = 0.356461 eV + activation energy (<-) = 0.356461 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3477818 0.513177 F - 3 -688.9590698 0.899923 F - 4 -689.3477820 0.513176 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3477798 0.513195 F + 3 -688.9590632 0.899930 F + 4 -689.3477877 0.513131 F + 5 -689.3155241 0.011084 T path length = 7.726 bohr inter-image distance = 1.932 bohr ------------------------------ iteration 4 ------------------------------ - tcpu = 76.0 self-consistency for image 2 + tcpu = 60.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 85.7 self-consistency for image 3 + tcpu = 67.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 97.3 self-consistency for image 4 + tcpu = 74.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.210576 eV - activation energy (<-) = 0.210576 eV + activation energy (->) = 0.210585 eV + activation energy (<-) = 0.210585 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3572591 0.502236 F - 3 -689.1049478 0.709557 F - 4 -689.3572587 0.502242 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3572628 0.502184 F + 3 -689.1049390 0.709572 F + 4 -689.3572492 0.502363 F + 5 -689.3155241 0.011084 T path length = 7.920 bohr inter-image distance = 1.980 bohr ------------------------------ iteration 5 ------------------------------ - tcpu = 109.8 self-consistency for image 2 + tcpu = 81.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 115.3 self-consistency for image 3 + tcpu = 85.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 121.8 self-consistency for image 4 + tcpu = 91.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.229591 eV - activation energy (<-) = 0.229591 eV + activation energy (->) = 0.229610 eV + activation energy (<-) = 0.229610 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3706339 0.269798 F - 3 -689.0859334 0.741023 F - 4 -689.3706337 0.269803 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3706392 0.269670 F + 3 -689.0859146 0.741056 F + 4 -689.3706330 0.269816 F + 5 -689.3155241 0.011084 T path length = 7.871 bohr inter-image distance = 1.968 bohr ------------------------------ iteration 6 ------------------------------ - tcpu = 127.7 self-consistency for image 2 + tcpu = 95.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 131.6 self-consistency for image 3 + tcpu = 99.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 136.1 self-consistency for image 4 + tcpu = 103.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.218336 eV - activation energy (<-) = 0.218337 eV + activation energy (->) = 0.218353 eV + activation energy (<-) = 0.218353 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3679698 0.325545 F - 3 -689.0971876 0.722925 F - 4 -689.3679696 0.325550 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3679755 0.325428 F + 3 -689.0971707 0.722954 F + 4 -689.3679680 0.325577 F + 5 -689.3155241 0.011084 T path length = 7.881 bohr inter-image distance = 1.970 bohr ------------------------------ iteration 7 ------------------------------ - tcpu = 142.6 self-consistency for image 2 + tcpu = 106.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 148.2 self-consistency for image 3 + tcpu = 109.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 156.8 self-consistency for image 4 + tcpu = 113.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.211164 eV - activation energy (<-) = 0.211164 eV + activation energy (->) = 0.211181 eV + activation energy (<-) = 0.211181 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3684340 0.314024 F - 3 -689.1043601 0.710883 F - 4 -689.3684337 0.314028 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3684390 0.313917 F + 3 -689.1043430 0.710918 F + 4 -689.3684323 0.314055 F + 5 -689.3155241 0.011084 T path length = 7.877 bohr inter-image distance = 1.969 bohr ------------------------------ iteration 8 ------------------------------ - tcpu = 161.1 self-consistency for image 2 + tcpu = 116.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 167.9 self-consistency for image 3 + tcpu = 121.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 175.6 self-consistency for image 4 + tcpu = 128.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.082029 eV - activation energy (<-) = 0.082029 eV + activation energy (->) = 0.082049 eV + activation energy (<-) = 0.082049 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3709978 0.505195 F - 3 -689.2334952 0.392741 F - 4 -689.3709978 0.505198 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3709997 0.505056 F + 3 -689.2334752 0.392818 F + 4 -689.3709980 0.505130 F + 5 -689.3155241 0.011084 T - path length = 7.980 bohr + path length = 7.979 bohr inter-image distance = 1.995 bohr ------------------------------ iteration 9 ------------------------------ - tcpu = 181.5 self-consistency for image 2 + tcpu = 133.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 186.0 self-consistency for image 3 + tcpu = 137.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 192.0 self-consistency for image 4 + tcpu = 142.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.091481 eV - activation energy (<-) = 0.091481 eV + activation energy (->) = 0.091482 eV + activation energy (<-) = 0.091482 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3722619 0.385449 F - 3 -689.2240429 0.427753 F - 4 -689.3722618 0.385451 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3722617 0.385464 F + 3 -689.2240426 0.427754 F + 4 -689.3722608 0.385518 F + 5 -689.3155241 0.011084 T path length = 7.954 bohr inter-image distance = 1.988 bohr ------------------------------ iteration 10 ------------------------------ - tcpu = 196.0 self-consistency for image 2 + tcpu = 146.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 200.0 self-consistency for image 3 + tcpu = 150.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 205.1 self-consistency for image 4 + tcpu = 155.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.083345 eV - activation energy (<-) = 0.083345 eV + activation energy (->) = 0.083351 eV + activation energy (<-) = 0.083351 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3718942 0.416650 F - 3 -689.2321792 0.398202 F - 4 -689.3718942 0.416651 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3718947 0.416633 F + 3 -689.2321727 0.398225 F + 4 -689.3718932 0.416688 F + 5 -689.3155241 0.011084 T path length = 7.975 bohr inter-image distance = 1.994 bohr ------------------------------ iteration 11 ------------------------------ - tcpu = 208.9 self-consistency for image 2 + tcpu = 158.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 213.4 self-consistency for image 3 + tcpu = 162.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 216.0 self-consistency for image 4 + tcpu = 164.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.083682 eV - activation energy (<-) = 0.083682 eV + activation energy (->) = 0.083684 eV + activation energy (<-) = 0.083684 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3725002 0.359950 F - 3 -689.2318422 0.398923 F - 4 -689.3725002 0.359952 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3725006 0.359930 F + 3 -689.2318403 0.398934 F + 4 -689.3724993 0.359972 F + 5 -689.3155241 0.011084 T path length = 7.974 bohr inter-image distance = 1.994 bohr ------------------------------ iteration 12 ------------------------------ - tcpu = 220.3 self-consistency for image 2 + tcpu = 168.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 224.7 self-consistency for image 3 + tcpu = 171.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 230.7 self-consistency for image 4 + tcpu = 177.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.075945 eV - activation energy (<-) = 0.075945 eV + activation energy (->) = 0.075921 eV + activation energy (<-) = 0.075921 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3738818 0.213805 F - 3 -689.2395790 0.369158 F - 4 -689.3738817 0.213806 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3738855 0.213390 F + 3 -689.2396027 0.369063 F + 4 -689.3738843 0.213398 F + 5 -689.3155241 0.011084 T path length = 7.997 bohr inter-image distance = 1.999 bohr ------------------------------ iteration 13 ------------------------------ - tcpu = 235.2 self-consistency for image 2 + tcpu = 180.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 240.3 self-consistency for image 3 + tcpu = 185.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 246.4 self-consistency for image 4 + tcpu = 190.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.060802 eV - activation energy (<-) = 0.060802 eV + activation energy (->) = 0.060792 eV + activation energy (<-) = 0.060792 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3762767 0.089788 F - 3 -689.2547219 0.299796 F - 4 -689.3762766 0.089790 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3762758 0.089768 F + 3 -689.2547325 0.299742 F + 4 -689.3762753 0.089824 F + 5 -689.3155241 0.011084 T path length = 8.051 bohr inter-image distance = 2.013 bohr ------------------------------ iteration 14 ------------------------------ - tcpu = 252.2 self-consistency for image 2 + tcpu = 195.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 256.7 self-consistency for image 3 + tcpu = 198.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 261.5 self-consistency for image 4 + tcpu = 202.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.058693 eV - activation energy (<-) = 0.058693 eV + activation energy (->) = 0.058677 eV + activation energy (<-) = 0.058677 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3766424 0.109979 F - 3 -689.2568309 0.288223 F - 4 -689.3766424 0.109981 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3766422 0.110063 F + 3 -689.2568468 0.288136 F + 4 -689.3766419 0.110115 F + 5 -689.3155241 0.011084 T path length = 8.060 bohr inter-image distance = 2.015 bohr ------------------------------ iteration 15 ------------------------------ - tcpu = 265.3 self-consistency for image 2 + tcpu = 205.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 268.8 self-consistency for image 3 + tcpu = 208.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 272.1 self-consistency for image 4 + tcpu = 211.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.059456 eV - activation energy (<-) = 0.059456 eV + activation energy (->) = 0.059442 eV + activation energy (<-) = 0.059442 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3765191 0.081050 F - 3 -689.2560683 0.291833 F - 4 -689.3765190 0.081052 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3765189 0.081096 F + 3 -689.2560822 0.291757 F + 4 -689.3765185 0.081139 F + 5 -689.3155241 0.011084 T path length = 8.057 bohr inter-image distance = 2.014 bohr ------------------------------ iteration 16 ------------------------------ - tcpu = 275.5 self-consistency for image 2 + tcpu = 214.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 278.3 self-consistency for image 3 + tcpu = 216.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 282.3 self-consistency for image 4 + tcpu = 220.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.058470 eV - activation energy (<-) = 0.058470 eV + activation energy (->) = 0.058457 eV + activation energy (<-) = 0.058457 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3766144 0.075189 F - 3 -689.2570542 0.286953 F - 4 -689.3766144 0.075189 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3766144 0.075214 F + 3 -689.2570668 0.286884 F + 4 -689.3766141 0.075217 F + 5 -689.3155241 0.011084 T path length = 8.061 bohr inter-image distance = 2.015 bohr ------------------------------ iteration 17 ------------------------------ - tcpu = 284.9 self-consistency for image 2 + tcpu = 223.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 289.2 self-consistency for image 3 + tcpu = 226.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 294.5 self-consistency for image 4 + tcpu = 231.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.046961 eV - activation energy (<-) = 0.046961 eV + activation energy (->) = 0.046955 eV + activation energy (<-) = 0.046955 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3751759 0.202857 F - 3 -689.2685628 0.217404 F - 4 -689.3751759 0.202861 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3751822 0.202390 F + 3 -689.2685694 0.217358 F + 4 -689.3751813 0.202500 F + 5 -689.3155241 0.011084 T path length = 8.117 bohr inter-image distance = 2.029 bohr ------------------------------ iteration 18 ------------------------------ - tcpu = 298.7 self-consistency for image 2 + tcpu = 235.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 303.9 self-consistency for image 3 + tcpu = 239.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 308.4 self-consistency for image 4 + tcpu = 242.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.049267 eV - activation energy (<-) = 0.049267 eV + activation energy (->) = 0.049251 eV + activation energy (<-) = 0.049251 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3760667 0.133130 F - 3 -689.2662568 0.232156 F - 4 -689.3760667 0.133132 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3760689 0.132968 F + 3 -689.2662730 0.232053 F + 4 -689.3760684 0.133032 F + 5 -689.3155241 0.011084 T path length = 8.104 bohr inter-image distance = 2.026 bohr ------------------------------ iteration 19 ------------------------------ - tcpu = 312.2 self-consistency for image 2 + tcpu = 246.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 316.5 self-consistency for image 3 + tcpu = 250.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 320.4 self-consistency for image 4 + tcpu = 254.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.053016 eV - activation energy (<-) = 0.053016 eV + activation energy (->) = 0.052985 eV + activation energy (<-) = 0.052985 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3767761 0.062924 F - 3 -689.2625078 0.255555 F - 4 -689.3767760 0.062925 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3767766 0.062863 F + 3 -689.2625390 0.255328 F + 4 -689.3767763 0.062878 F + 5 -689.3155241 0.011084 T path length = 8.086 bohr inter-image distance = 2.021 bohr ------------------------------ iteration 20 ------------------------------ + tcpu = 258.7 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 262.3 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 265.9 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.050144 eV + activation energy (<-) = 0.050144 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3155242 0.011044 T + 2 -689.3764380 0.092878 F + 3 -689.2653802 0.237979 F + 4 -689.3764376 0.092919 F + 5 -689.3155241 0.011084 T + + path length = 8.100 bohr + inter-image distance = 2.025 bohr + + ------------------------------ iteration 21 ------------------------------ + + tcpu = 269.5 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 271.8 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 274.7 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.049568 eV + activation energy (<-) = 0.049568 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3155242 0.011044 T + 2 -689.3765335 0.085462 F + 3 -689.2659557 0.234690 F + 4 -689.3765332 0.085496 F + 5 -689.3155241 0.011084 T + + path length = 8.103 bohr + inter-image distance = 2.026 bohr + + ------------------------------ iteration 22 ------------------------------ + + tcpu = 277.0 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 281.0 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 285.9 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.037754 eV + activation energy (<-) = 0.037754 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3155242 0.011044 T + 2 -689.3784723 0.071918 F + 3 -689.2777699 0.141705 F + 4 -689.3784727 0.072022 F + 5 -689.3155241 0.011084 T + + path length = 8.195 bohr + inter-image distance = 2.049 bohr + + ------------------------------ iteration 23 ------------------------------ + + tcpu = 289.9 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 292.2 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 296.0 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.037290 eV + activation energy (<-) = 0.037290 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3155242 0.011044 T + 2 -689.3785271 0.075102 F + 3 -689.2782345 0.136316 F + 4 -689.3785275 0.075197 F + 5 -689.3155241 0.011084 T + + path length = 8.200 bohr + inter-image distance = 2.050 bohr + + ------------------------------ iteration 24 ------------------------------ + + tcpu = 298.3 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 301.2 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 304.9 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.035789 eV + activation energy (<-) = 0.035789 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3155242 0.011044 T + 2 -689.3787610 0.089850 F + 3 -689.2797354 0.119908 F + 4 -689.3787614 0.089949 F + 5 -689.3155241 0.011084 T + + path length = 8.219 bohr + inter-image distance = 2.055 bohr + + ------------------------------ iteration 25 ------------------------------ + + tcpu = 307.7 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 310.7 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 314.3 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.036711 eV + activation energy (<-) = 0.036711 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3155242 0.011044 T + 2 -689.3785799 0.074787 F + 3 -689.2788135 0.129786 F + 4 -689.3785803 0.074876 F + 5 -689.3155241 0.011084 T + + path length = 8.207 bohr + inter-image distance = 2.052 bohr + + ------------------------------ iteration 26 ------------------------------ + + tcpu = 317.2 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 319.5 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 322.4 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.036497 eV + activation energy (<-) = 0.036497 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3155242 0.011044 T + 2 -689.3785486 0.065731 F + 3 -689.2790272 0.128009 F + 4 -689.3785488 0.065805 F + 5 -689.3155241 0.011084 T + + path length = 8.209 bohr + inter-image distance = 2.052 bohr + + ------------------------------ iteration 27 ------------------------------ + tcpu = 324.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input @@ -659,579 +884,323 @@ Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 332.3 self-consistency for image 4 + tcpu = 333.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.050167 eV - activation energy (<-) = 0.050167 eV + activation energy (->) = 0.033624 eV + activation energy (<-) = 0.033624 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3764374 0.092832 F - 3 -689.2653575 0.238127 F - 4 -689.3764373 0.092834 F - 5 -689.3155242 0.011061 T - - path length = 8.100 bohr - inter-image distance = 2.025 bohr - - ------------------------------ iteration 21 ------------------------------ - - tcpu = 336.2 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 338.7 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 341.9 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.049591 eV - activation energy (<-) = 0.049591 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3155241 0.011070 T - 2 -689.3765329 0.085419 F - 3 -689.2659335 0.234836 F - 4 -689.3765329 0.085420 F - 5 -689.3155242 0.011061 T - - path length = 8.103 bohr - inter-image distance = 2.026 bohr - - ------------------------------ iteration 22 ------------------------------ - - tcpu = 344.5 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 348.8 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 354.0 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.037743 eV - activation energy (<-) = 0.037743 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3155241 0.011070 T - 2 -689.3784749 0.072142 F - 3 -689.2777809 0.141589 F - 4 -689.3784749 0.072146 F - 5 -689.3155242 0.011061 T - - path length = 8.195 bohr - inter-image distance = 2.049 bohr - - ------------------------------ iteration 23 ------------------------------ - - tcpu = 358.7 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 361.6 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 366.2 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.037286 eV - activation energy (<-) = 0.037286 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3155241 0.011070 T - 2 -689.3785283 0.075173 F - 3 -689.2782381 0.136278 F - 4 -689.3785283 0.075177 F - 5 -689.3155242 0.011061 T - - path length = 8.200 bohr - inter-image distance = 2.050 bohr - - ------------------------------ iteration 24 ------------------------------ - - tcpu = 368.8 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 372.1 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 376.3 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.035786 eV - activation energy (<-) = 0.035786 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3155241 0.011070 T - 2 -689.3787618 0.089866 F - 3 -689.2797383 0.119874 F - 4 -689.3787618 0.089870 F - 5 -689.3155242 0.011061 T - - path length = 8.219 bohr - inter-image distance = 2.055 bohr - - ------------------------------ iteration 25 ------------------------------ - - tcpu = 379.7 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 383.2 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 387.0 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.036711 eV - activation energy (<-) = 0.036711 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3155241 0.011070 T - 2 -689.3785805 0.074841 F - 3 -689.2788129 0.129792 F - 4 -689.3785805 0.074844 F - 5 -689.3155242 0.011061 T - - path length = 8.207 bohr - inter-image distance = 2.052 bohr - - ------------------------------ iteration 26 ------------------------------ - - tcpu = 390.2 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 393.1 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 396.2 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.036496 eV - activation energy (<-) = 0.036496 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3155241 0.011070 T - 2 -689.3785493 0.065790 F - 3 -689.2790283 0.127998 F - 4 -689.3785493 0.065793 F - 5 -689.3155242 0.011061 T - - path length = 8.209 bohr - inter-image distance = 2.052 bohr - - ------------------------------ iteration 27 ------------------------------ - - tcpu = 398.9 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 402.8 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 407.7 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.033585 eV - activation energy (<-) = 0.033585 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3155241 0.011070 T - 2 -689.3777523 0.067385 F - 3 -689.2819387 0.090087 F - 4 -689.3777523 0.067390 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3777579 0.066395 F + 3 -689.2819000 0.090688 F + 4 -689.3777571 0.066525 F + 5 -689.3155241 0.011084 T path length = 8.249 bohr inter-image distance = 2.062 bohr ------------------------------ iteration 28 ------------------------------ - tcpu = 411.7 self-consistency for image 2 + tcpu = 336.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 414.9 self-consistency for image 3 + tcpu = 339.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 418.8 self-consistency for image 4 + tcpu = 343.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.034119 eV - activation energy (<-) = 0.034120 eV + activation energy (->) = 0.034142 eV + activation energy (<-) = 0.034142 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3780083 0.035420 F - 3 -689.2814046 0.098034 F - 4 -689.3780083 0.035422 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3780075 0.035241 F + 3 -689.2813822 0.098382 F + 4 -689.3780071 0.035312 F + 5 -689.3155241 0.011084 T - path length = 8.241 bohr + path length = 8.240 bohr inter-image distance = 2.060 bohr ------------------------------ iteration 29 ------------------------------ - tcpu = 421.9 self-consistency for image 2 + tcpu = 346.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 424.9 self-consistency for image 3 + tcpu = 348.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 427.4 self-consistency for image 4 + tcpu = 350.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.034060 eV - activation energy (<-) = 0.034060 eV + activation energy (->) = 0.034084 eV + activation energy (<-) = 0.034084 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3780599 0.030859 F - 3 -689.2814640 0.097317 F - 4 -689.3780599 0.030861 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3780602 0.030527 F + 3 -689.2814401 0.097673 F + 4 -689.3780598 0.030583 F + 5 -689.3155241 0.011084 T - path length = 8.242 bohr + path length = 8.241 bohr inter-image distance = 2.060 bohr ------------------------------ iteration 30 ------------------------------ - tcpu = 429.9 self-consistency for image 2 + tcpu = 352.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 432.7 self-consistency for image 3 + tcpu = 354.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 436.4 self-consistency for image 4 + tcpu = 358.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.033707 eV - activation energy (<-) = 0.033707 eV + activation energy (->) = 0.033768 eV + activation energy (<-) = 0.033768 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3779506 0.046420 F - 3 -689.2818169 0.091853 F - 4 -689.3779505 0.046423 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3833440 0.044142 F + 3 -689.2817565 0.092807 F + 4 -689.3833363 0.044217 F + 5 -689.3155241 0.011084 T - path length = 8.248 bohr + path length = 8.247 bohr inter-image distance = 2.062 bohr ------------------------------ iteration 31 ------------------------------ - tcpu = 439.1 self-consistency for image 2 + tcpu = 359.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 441.7 self-consistency for image 3 + tcpu = 361.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 445.5 self-consistency for image 4 + tcpu = 365.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.033287 eV - activation energy (<-) = 0.033287 eV + activation energy (->) = 0.033392 eV + activation energy (<-) = 0.033391 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3778810 0.058973 F - 3 -689.2822372 0.084912 F - 4 -689.3778810 0.058976 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3779031 0.055243 F + 3 -689.2821327 0.086688 F + 4 -689.3779026 0.055323 F + 5 -689.3155241 0.011084 T - path length = 8.255 bohr - inter-image distance = 2.064 bohr + path length = 8.253 bohr + inter-image distance = 2.063 bohr ------------------------------ iteration 32 ------------------------------ - tcpu = 448.0 self-consistency for image 2 + tcpu = 367.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 452.7 self-consistency for image 3 + tcpu = 370.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 458.0 self-consistency for image 4 + tcpu = 373.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.032428 eV - activation energy (<-) = 0.032428 eV + activation energy (->) = 0.032630 eV + activation energy (<-) = 0.032630 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3776925 0.088411 F - 3 -689.2830960 0.069102 F - 4 -689.3776925 0.088415 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3777550 0.079373 F + 3 -689.2828939 0.073183 F + 4 -689.3777543 0.079468 F + 5 -689.3155241 0.011084 T - path length = 8.273 bohr - inter-image distance = 2.068 bohr + path length = 8.268 bohr + inter-image distance = 2.067 bohr ------------------------------ iteration 33 ------------------------------ - tcpu = 464.3 self-consistency for image 2 + tcpu = 376.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 470.6 self-consistency for image 3 + tcpu = 379.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 476.8 self-consistency for image 4 + tcpu = 384.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.030770 eV - activation energy (<-) = 0.030770 eV + activation energy (->) = 0.030920 eV + activation energy (<-) = 0.030920 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3766251 0.207416 F - 3 -689.2847540 0.005989 F - 4 -689.3766251 0.207422 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3770117 0.171854 F + 3 -689.2846044 0.021214 F + 4 -689.3770105 0.172009 F + 5 -689.3155241 0.011084 T - path length = 8.346 bohr - inter-image distance = 2.087 bohr + path length = 8.328 bohr + inter-image distance = 2.082 bohr ------------------------------ iteration 34 ------------------------------ - tcpu = 480.7 self-consistency for image 2 + tcpu = 387.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 485.2 self-consistency for image 3 + tcpu = 390.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 490.1 self-consistency for image 4 + tcpu = 395.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.031300 eV - activation energy (<-) = 0.031300 eV + activation energy (->) = 0.031514 eV + activation energy (<-) = 0.031514 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3773833 0.133890 F - 3 -689.2842245 0.038576 F - 4 -689.3773832 0.133894 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3775235 0.117758 F + 3 -689.2840100 0.045795 F + 4 -689.3775227 0.117872 F + 5 -689.3155241 0.011084 T - path length = 8.307 bohr - inter-image distance = 2.077 bohr + path length = 8.298 bohr + inter-image distance = 2.075 bohr ------------------------------ iteration 35 ------------------------------ - tcpu = 493.8 self-consistency for image 2 + tcpu = 398.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 496.4 self-consistency for image 3 + tcpu = 400.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - tcpu = 499.9 self-consistency for image 4 + tcpu = 402.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input - activation energy (->) = 0.031370 eV - activation energy (<-) = 0.031370 eV + activation energy (->) = 0.033764 eV + activation energy (<-) = 0.033764 eV image energy (eV) error (eV/A) frozen - 1 -689.3155241 0.011070 T - 2 -689.3775933 0.115044 F - 3 -689.2841537 0.040835 F - 4 -689.3775933 0.115048 F - 5 -689.3155242 0.011061 T + 1 -689.3155242 0.011044 T + 2 -689.3776809 0.104561 F + 3 -689.2817597 0.045957 F + 4 -689.3776803 0.104655 F + 5 -689.3155241 0.011084 T + + path length = 8.299 bohr + inter-image distance = 2.075 bohr + + ------------------------------ iteration 36 ------------------------------ + + tcpu = 404.5 self-consistency for image 2 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 408.1 self-consistency for image 3 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + tcpu = 411.2 self-consistency for image 4 + + Info: using nr1, nr2, nr3 values from input + + Info: using nr1, nr2, nr3 values from input + + activation energy (->) = 0.031420 eV + activation energy (<-) = 0.031420 eV + + image energy (eV) error (eV/A) frozen + + 1 -689.3155242 0.011044 T + 2 -689.3783218 0.048385 F + 3 -689.2841045 0.043160 F + 4 -689.3783218 0.048393 F + 5 -689.3155241 0.011084 T path length = 8.304 bohr inter-image distance = 2.076 bohr - ------------------------------ iteration 36 ------------------------------ - - tcpu = 502.4 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 505.4 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 507.8 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.031351 eV - activation energy (<-) = 0.031351 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3155241 0.011070 T - 2 -689.3779208 0.087826 F - 3 -689.2841731 0.040579 F - 4 -689.3779207 0.087829 F - 5 -689.3155242 0.011061 T - - path length = 8.305 bohr - inter-image distance = 2.076 bohr - - ------------------------------ iteration 37 ------------------------------ - - tcpu = 510.8 self-consistency for image 2 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 514.9 self-consistency for image 3 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - tcpu = 518.2 self-consistency for image 4 - - Info: using nr1, nr2, nr3 values from input - - Info: using nr1, nr2, nr3 values from input - - activation energy (->) = 0.031277 eV - activation energy (<-) = 0.031277 eV - - image energy (eV) error (eV/A) frozen - - 1 -689.3155241 0.011070 T - 2 -689.3786040 0.023091 F - 3 -689.2842476 0.038375 F - 4 -689.3786041 0.023090 F - 5 -689.3155242 0.011061 T - - path length = 8.310 bohr - inter-image distance = 2.078 bohr - --------------------------------------------------------------------------- - neb: convergence achieved in 37 iterations + neb: convergence achieved in 36 iterations - NEB : 6m57.20s CPU 8m42.02s WALL + NEB : 8m31.63s CPU 6m54.75s WALL - This run was terminated on: 14: 4:18 8Feb2017 + This run was terminated on: 18:52:38 26Aug2017 =------------------------------------------------------------------------------= JOB DONE. diff --git a/NEB/examples/ESM_example/reference/Al001+H_pbc.path b/NEB/examples/ESM_example/reference/Al001+H_pbc.path index ec3f2a1e1..1c98c1bbb 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_pbc.path +++ b/NEB/examples/ESM_example/reference/Al001+H_pbc.path @@ -1,42 +1,42 @@ RESTART INFORMATION - 37 + 36 50 0 NUMBER OF IMAGES 5 ENERGIES, POSITIONS AND GRADIENTS Image: 1 - -25.3318804959 - 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0 - 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 0 0 0 - 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0 0 0 - 5.411138430000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0 0 0 - 0.000000000000 0.000000000000 3.110553670000 0.000000000000 0.000000000000 0.000215283244 0 0 1 + -25.3318804992 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 0 0 0 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0 0 0 + 0.000000000000 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0 0 0 + 5.411138430000 5.411138430000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 0 0 0 + 0.000000000000 0.000000000000 3.110553670000 0.000000000000 -0.000000000000 0.000214766467 0 0 1 Image: 2 - -25.3341986421 + -25.3341882697 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 - 1.397619752281 1.397619752281 2.492224774037 -0.000000000000 -0.000000000000 -0.000086954067 + 1.391811609956 1.391811609956 2.494265914274 -0.000000000000 -0.000000000000 -0.000269338923 Image: 3 - -25.3307311056 + -25.3307258489 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 - 2.705569285271 2.705569285271 1.531918354711 -0.000000000000 -0.000000000000 0.000746276036 + 2.705568402496 2.705568402496 1.538414289047 0.000000000000 0.000000000000 0.000839322037 Image: 4 - -25.3341986423 + -25.3341882680 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 4.013518565159 4.013518565159 2.492224721797 0.000000000000 0.000000000000 -0.000086951221 + 4.019327602186 4.019327602186 2.494266302195 0.000000000000 0.000000000000 -0.000269358293 Image: 5 - -25.3318804985 - 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 - 5.411138430000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 - 0.000000000000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - 5.411138430000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 - 5.411138430000 5.411138430000 3.110553670000 -0.000000000000 -0.000000000000 0.000215100319 + -25.3318804972 + 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 -0.000000000000 + 5.411138430000 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 0.000000000000 + 0.000000000000 5.411138430000 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 + 5.411138430000 5.411138430000 3.110553670000 0.000000000000 0.000000000000 0.000215554624 diff --git a/NEB/examples/ESM_example/reference/Al001+H_pbc.xyz b/NEB/examples/ESM_example/reference/Al001+H_pbc.xyz index b0dfec0a2..73b5e79d9 100644 --- a/NEB/examples/ESM_example/reference/Al001+H_pbc.xyz +++ b/NEB/examples/ESM_example/reference/Al001+H_pbc.xyz @@ -11,21 +11,21 @@ Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 0.7395885192 0.7395885192 1.3188285491 + H 0.7365149826 0.7365149826 1.3199086740 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 1.4317256020 1.4317256020 0.8106562787 + H 1.4317251349 1.4317251349 0.8140937791 5 Al 0.0000000000 0.0000000000 0.0000000000 Al 2.8634511297 0.0000000000 0.0000000000 Al 0.0000000000 2.8634511297 0.0000000000 Al 2.8634511297 2.8634511297 0.0000000000 - H 2.1238625509 2.1238625509 1.3188285215 + H 2.1269365609 2.1269365609 1.3199088793 5 Al 0.0000000000 0.0000000000 0.0000000000 diff --git a/PW/examples/ESM_example/reference/graphene_bc3_vc-relax_p002.esm1 b/PW/examples/ESM_example/reference/graphene_bc3_vc-relax_p002.esm1 new file mode 100644 index 000000000..536adcb35 --- /dev/null +++ b/PW/examples/ESM_example/reference/graphene_bc3_vc-relax_p002.esm1 @@ -0,0 +1,121 @@ +#z (A) Tot chg (e/A) Avg v_hartree (eV) Avg v_local (eV) Avg v_hart+v_loc (eV) + -7.87 0.0000 1548.2161438 -1552.0972097 -3.8810659 + -7.73 -0.0000 1894.3722199 -1899.1192133 -4.7469934 + -7.60 0.0000 2140.5179251 -2145.8834038 -5.3654788 + -7.47 -0.0000 2234.1374571 -2239.7360714 -5.5986143 + -7.33 0.0000 2234.2039291 -2239.8041073 -5.6001782 + -7.20 -0.0000 2234.1241819 -2239.7228898 -5.5987079 + -7.07 0.0000 2234.2164707 -2239.8165332 -5.6000626 + -6.93 -0.0000 2234.1124842 -2239.7113307 -5.5988465 + -6.80 0.0000 2234.2272173 -2239.8271233 -5.5999060 + -6.67 -0.0000 2234.1027793 -2239.7018016 -5.5990223 + -6.53 0.0000 2234.2357928 -2239.8355105 -5.5997177 + -6.40 -0.0000 2234.0954002 -2239.6946252 -5.5992251 + -6.27 -0.0000 2234.2419112 -2239.8414197 -5.5995085 + -6.13 0.0000 2234.0905833 -2239.6900264 -5.5994431 + -6.00 -0.0000 2234.2453877 -2239.8446786 -5.5992909 + -5.87 0.0000 2234.0884594 -2239.6881232 -5.5996637 + -5.73 -0.0000 2234.2461464 -2239.8452243 -5.5990779 + -5.60 0.0000 2234.0890491 -2239.6889227 -5.5998736 + -5.47 -0.0000 2234.2442225 -2239.8431055 -5.5988830 + -5.33 0.0000 2234.0922619 -2239.6923204 -5.6000585 + -5.20 -0.0000 2234.2397597 -2239.8384630 -5.5987033 + -5.07 0.0000 2234.0979015 -2239.6980785 -5.6001770 + -4.93 -0.0000 2234.2330038 -2239.8315504 -5.5985466 + -4.80 0.0000 2234.1056744 -2239.7059170 -5.6002426 + -4.67 -0.0000 2234.2242902 -2239.8227297 -5.5984395 + -4.53 0.0000 2234.1152029 -2239.7154513 -5.6002484 + -4.40 -0.0000 2234.2140288 -2239.8124206 -5.5983918 + -4.27 0.0000 2234.1260399 -2239.7262309 -5.6001910 + -4.13 -0.0000 2234.2026819 -2239.8010975 -5.5984156 + -4.00 0.0000 2234.1376857 -2239.7377609 -5.6000752 + -3.87 0.0000 2234.1907389 -2239.7892690 -5.5985301 + -3.73 0.0001 2234.1495968 -2239.7495239 -5.5999271 + -3.60 0.0001 2234.1786736 -2239.7774547 -5.5987812 + -3.47 0.0001 2234.1611836 -2239.7610025 -5.5998190 + -3.33 0.0002 2234.1668799 -2239.7661637 -5.5992838 + -3.20 0.0003 2234.1717507 -2239.7717019 -5.5999513 + -3.07 0.0005 2234.1555142 -2239.7558720 -5.6003578 + -2.93 0.0008 2234.1803200 -2239.7811710 -5.6008510 + -2.80 0.0014 2234.1441575 -2239.7470024 -5.6028450 + -2.67 0.0022 2234.1850945 -2239.7890214 -5.6039269 + -2.53 0.0036 2234.1308697 -2239.7399075 -5.6090377 + -2.40 0.0058 2234.1820400 -2239.7949429 -5.6129029 + -2.27 0.0095 2234.1099166 -2239.7348553 -5.6249387 + -2.13 0.0154 2234.1611439 -2239.7987142 -5.6375702 + -2.00 0.0248 2234.0655805 -2239.7320208 -5.6664403 + -1.87 0.0399 2234.0967147 -2239.8002066 -5.7034919 + -1.73 0.0644 2233.9569562 -2239.7314847 -5.7745285 + -1.60 0.1030 2233.9228822 -2239.7993770 -5.8764948 + -1.47 0.1641 2233.6784043 -2239.7332461 -6.0548418 + -1.33 0.2606 2233.4716561 -2239.7962353 -6.3245792 + -1.20 0.4134 2232.9637625 -2239.7372769 -6.7735143 + -1.07 0.6497 2232.3228887 -2239.7907293 -7.4678406 + -0.93 1.0091 2231.1523200 -2239.7437677 -8.5914477 + -0.80 1.5458 2229.4528227 -2239.7822781 -10.3294554 + -0.67 2.3213 2226.6836731 -2239.7553005 -13.0716274 + -0.53 3.3387 2222.5389330 -2239.7731556 -17.2342226 + -0.40 4.5168 2216.2421057 -2240.0493024 -23.8071966 + -0.27 5.6506 2207.1872057 -2240.1418380 -32.9546323 + -0.13 6.4333 2194.6020079 -2236.0497031 -41.4476953 + 0.00 6.6986 2178.0577917 -2222.9742854 -44.9164936 + 0.13 6.4333 2157.3746365 -2198.7290301 -41.3543936 + 0.27 5.6506 2132.6975839 -2165.4655255 -32.7679415 + 0.40 4.5168 2104.5595067 -2128.0867971 -23.5272904 + 0.53 3.3387 2073.5606541 -2090.4214976 -16.8608435 + 0.67 2.3213 2040.5444134 -2053.1495264 -12.6051130 + 0.80 1.5458 2005.9877714 -2015.7571640 -9.7693926 + 0.93 1.0091 1970.5540848 -1978.4924041 -7.9383193 + 1.07 0.6497 1934.3737831 -1941.0948841 -6.7211010 + 1.20 0.4134 1897.9034620 -1903.8372262 -5.9337642 + 1.33 0.2606 1861.0419222 -1866.4330935 -5.3911713 + 1.47 0.1641 1824.1523160 -1829.1807766 -5.0284606 + 1.60 0.1030 1787.0164954 -1791.7729241 -4.7564287 + 1.73 0.0644 1749.9608979 -1754.5224037 -4.5615058 + 1.87 0.0399 1712.7180154 -1717.1147938 -4.3967784 + 2.00 0.0248 1675.5951044 -1679.8618693 -4.2667650 + 2.13 0.0154 1638.3146351 -1642.4588557 -4.1442206 + 2.27 0.0095 1601.1605175 -1605.1991168 -4.0385994 + 2.40 0.0058 1563.8721761 -1567.8051044 -3.9329283 + 2.53 0.0036 1526.6981969 -1530.5342204 -3.8360235 + 2.67 0.0022 1489.4160706 -1493.1534085 -3.7373379 + 2.80 0.0014 1452.2242216 -1455.8673675 -3.6431459 + 2.93 0.0008 1414.9558713 -1418.5035282 -3.5476569 + 3.07 0.0005 1377.7448797 -1381.1988450 -3.4539653 + 3.20 0.0003 1340.4949706 -1343.8551305 -3.3601598 + 3.33 0.0002 1303.2628344 -1306.5290254 -3.2661910 + 3.47 0.0001 1266.0343689 -1269.2078049 -3.1734360 + 3.60 0.0001 1228.7793663 -1231.8583497 -3.0789834 + 3.73 0.0001 1191.5741269 -1194.5610829 -2.9869560 + 3.87 0.0000 1154.2952825 -1157.1873076 -2.8920252 + 4.00 0.0000 1117.1139409 -1119.9144579 -2.8005170 + 4.13 -0.0000 1079.8112123 -1082.5164162 -2.7052039 + 4.27 0.0000 1042.6533640 -1045.2674079 -2.6140439 + 4.40 -0.0000 1005.3277207 -1007.8461970 -2.5184762 + 4.53 0.0000 968.1919100 -970.6194183 -2.4275083 + 4.67 -0.0000 930.8453276 -933.1771531 -2.3318255 + 4.80 0.0000 893.7291014 -895.9700042 -2.2409028 + 4.93 -0.0000 856.3645051 -858.5097472 -2.1452421 + 5.07 0.0000 819.2645033 -821.3187319 -2.0542286 + 5.20 -0.0000 781.8856628 -783.8443809 -1.9587181 + 5.33 0.0000 744.7977460 -746.6652368 -1.8674908 + 5.47 -0.0000 707.4091324 -709.1813610 -1.7722287 + 5.60 0.0000 670.3285436 -672.0092180 -1.6806744 + 5.73 -0.0000 632.9351533 -634.5209204 -1.5857672 + 5.87 0.0000 595.8567073 -597.3505271 -1.4938198 + 6.00 -0.0000 558.4638622 -559.8631994 -1.3993372 + 6.13 0.0000 521.3821547 -522.6890955 -1.3069408 + 6.27 -0.0000 483.9952868 -485.2082123 -1.2129255 + 6.40 -0.0000 446.9049139 -448.0249648 -1.1200509 + 6.53 0.0000 409.5293433 -410.5558618 -1.0265186 + 6.67 -0.0000 372.4251235 -373.3582870 -0.9331635 + 6.80 0.0000 335.0658397 -335.9059428 -0.8401031 + 6.93 -0.0000 297.9430270 -298.6893185 -0.7462915 + 7.07 0.0000 260.6044833 -261.2581499 -0.6536666 + 7.20 -0.0000 223.4589636 -224.0184103 -0.5594467 + 7.33 0.0000 186.1448923 -186.6120904 -0.4671981 + 7.47 -0.0000 148.9733539 -149.3459931 -0.3726391 + 7.60 0.0000 210.0132447 -210.5403659 -0.5271212 + 7.73 -0.0000 432.8843524 -433.9684690 -1.0841166 + 7.87 0.0000 765.0789435 -766.9972595 -1.9183160 + 8.00 -0.0000 1154.3192463 -1157.2114435 -2.8921973 diff --git a/PW/src/electrons.f90 b/PW/src/electrons.f90 index 07bac9056..c7fa328ad 100644 --- a/PW/src/electrons.f90 +++ b/PW/src/electrons.f90 @@ -809,7 +809,7 @@ SUBROUTINE electrons_scf ( printout, exxen ) ! ! ... print out ESM potentials if desired ! - IF ( do_comp_esm ) CALL esm_printpot() + IF ( do_comp_esm ) CALL esm_printpot( rho%of_g ) ! WRITE( stdout, 9110 ) iter ! diff --git a/PW/src/esm.f90 b/PW/src/esm.f90 index 3a3e81e52..0c2afad81 100644 --- a/PW/src/esm.f90 +++ b/PW/src/esm.f90 @@ -6978,86 +6978,253 @@ END SUBROUTINE esm_force_lc_bc4 ! Prints out vlocal and vhartree to stdout once electrons are converged ! Format: z, rho(r), v_hartree, v_local, (v_hartree + v_local) ! -SUBROUTINE esm_printpot () - USE constants, ONLY : pi, tpi, fpi, eps4, eps8, e2 - USE cell_base, ONLY : at, alat - USE scf, ONLY : rho, vltot - USE lsda_mod, ONLY : nspin - USE mp, ONLY : mp_sum - USE mp_global, ONLY : intra_bgrp_comm - USE fft_base, ONLY : dfftp - USE io_global, ONLY : ionode, stdout - USE io_files, ONLY : prefix, tmp_dir - USE constants, ONLY : rytoev, bohr_radius_angs - ! - IMPLICIT NONE - ! - real(DP) :: z1,z2,z3,z4,charge,ehart,L,area - real(DP),allocatable :: work1(:),work2(:,:),work3(:), work4(:,:) - integer :: ix,iy,iz,izz,i,k3 - character (len=256) :: esm1_file = 'os.esm1' +!----------------------------------------------------------------------- +!--------------ESM FINAL PRINTOUT SUBROUTINE---------------------------- +!----------------------------------------------------------------------- +! +! Prints out vlocal and vhartree to stdout once electrons are converged +! Format: z, rho(r), v_hartree, v_local, (v_hartree + v_local) +! +SUBROUTINE esm_printpot( rhog ) + use kinds, only : DP + use gvect, only : ngm, mill, igtongl + use lsda_mod, only : nspin + use constants, only : pi, sqrtpm1, tpi, fpi, e2 + use constants, only : AUTOEV, BOHR_RADIUS_ANGS + use cell_base, only : omega, alat, at, tpiba, bg + use ions_base, only : zv, nat, tau, ityp, ntyp => nsp + USE vlocal, only : strf, vloc + use control_flags, only : gamma_only + use fft_base, only : dfftp + use fft_scalar, only : cft_1z + USE io_files, only : prefix, tmp_dir + implicit none - allocate(work1(dfftp%nnr)) - allocate(work2(dfftp%nnr,nspin)) - allocate(work3(dfftp%nnr)) - allocate(work4(5,dfftp%nr3)) - work1(:)=0.d0; work2(:,:)=0.d0; work3(:)=0.d0; work4(:,:)=0.d0 - L=alat*at(3,3) - area=(at(1,1)*at(2,2)-at(2,1)*at(1,2))*alat**2 - CALL v_h (rho%of_g, ehart, charge, work2) - work3(1:dfftp%nnr)=vltot(1:dfftp%nnr) - if( nspin == 2 ) then - work1(:)=rho%of_r(:,1)+rho%of_r(:,2) - else - work1(:)=rho%of_r(:,1) - endif + complex(DP), intent(in) :: rhog(ngm,nspin) ! n(G) -! z = position along slab (A) -! rho = planar-summed charge density of slab section (e) -! v_hartree = planar-averaged hartree potential term (eV) -! v_local = planar-averaged local potential term (eV) + integer :: ig, iga, igb, igz, iz, ia + real(DP) :: L, S, z0, z1, z, gz, alpha, salp + real(DP) :: Qa, ra(2), za + complex(DP), parameter :: ci = dcmplx(0.0d0, 1.0d0) + complex(DP) :: rg3, vg3, sum1c, sum2c + complex(DP) :: expimgpr, experfcm, experfcp, dexperfcm_dgp, dexperfcp_dgp + + complex(DP), allocatable :: rho0r(:), rho0g(:) + complex(DP), allocatable :: Vhar0r(:), Vhar0g(:) + complex(DP), allocatable :: Vloc0r(:), Vloc0g(:) + character (len=256) :: esm1_file = 'os.esm1' + + if( imill_2d(0,0) == 0 ) return + + !****For gp=0 case ******************** + + ! cell settings + L = at(3,3)*alat + S = omega/L + z0 = L/2.d0 + z1 = z0+esm_w + alpha = 1.0d0 + salp = sqrt(alpha) + + allocate( rho0r(dfftp%nr3), rho0g(dfftp%nr3) ) + allocate( Vhar0r(dfftp%nr3), Vhar0g(dfftp%nr3) ) + allocate( Vloc0r(dfftp%nr3), Vloc0g(dfftp%nr3) ) + + rho0g(:)=(0.d0,0.d0) + + !!---- calculate density potential + do ig=1, ngm + iga = mill(1,ig) + igb = mill(2,ig) + igz = mill(3,ig)+1 + + if( .not. (iga==0 .and. igb==0) ) cycle + + if( igz<1 ) then + igz = igz + dfftp%nr3 + end if + + if( nspin == 2 ) then + rg3 = rhog(ig,1) + rhog(ig,2) + else + rg3 = rhog(ig,1) + endif + rho0g(igz) = rg3 + + if( gamma_only .and. iga==0 .and. igb==0 ) then + igz = 1-mill(3,ig) + if( igz<1 ) then + igz = igz + dfftp%nr3 + end if + rho0g(igz) = CONJG(rg3) + end if + end do ! ig + + call cft_1z( rho0g,1,dfftp%nr3,dfftp%nr3,+1,rho0r ) + + !!---- calculate hartree potential + Vhar0g(:) = 0.0d0 + do igz=2, dfftp%nr3 + if( igz<=dfftp%nr3/2 ) then + gz = dble(igz-1)*tpi/L + else + gz = dble(igz-1-dfftp%nr3)*tpi/L + end if + + rg3 = rho0g(igz) + Vhar0g(igz) = fpi*rg3/gz**2 + end do ! igz + + call cft_1z(Vhar0g,1,dfftp%nr3,dfftp%nr3,+1,Vhar0r) + + ! summations over gz + sum1c = (0.d0,0.d0) + sum2c = (0.d0,0.d0) + do igz=2, dfftp%nr3 + if( igz<=dfftp%nr3/2 ) then + gz = dble(igz-1)*tpi/L + else + gz = dble(igz-1-dfftp%nr3)*tpi/L + end if + + rg3 = rho0g(igz) + sum1c = sum1c + rg3*ci*cos(gz*z0)/gz + sum2c = sum2c + rg3*cos(gz*z0)/gz**2 + end do ! igz + + rg3 = rho0g(1) + do iz=1, dfftp%nr3 + if( iz-1 .gt. dfftp%nr3/2 ) then + z = dble(iz-1-dfftp%nr3)/dble(dfftp%nr3)*L + else + z = dble(iz-1)/dble(dfftp%nr3)*L + end if + + !! BC1 terms + Vhar0r(iz) = Vhar0r(iz) & + - tpi*z**2*rg3 & + - tpi*z0**2*rg3 & + - fpi*z*sum1c & + - fpi*sum2c + + if( esm_bc == 'bc2' ) then + !! BC2 terms + Vhar0r(iz) = Vhar0r(iz) & + + tpi*z1*2*z0 * rg3 - tpi*(-z/z1)*2*z0*sum1c + else if( esm_bc == 'bc3' ) then + !! BC3 terms + Vhar0r(iz) = Vhar0r(iz) & + - tpi*(z-2*z1)*2*z0 * rg3 + fpi*z0*sum1c + end if + end do ! iz + + !!---- calculate local potential + ! short range + Vloc0g(:) = 0.0d0 + do ig=1, ngm + iga = mill(1,ig) + igb = mill(2,ig) + + if( .not. (iga==0 .and. igb==0) ) cycle + + igz = mill(3,ig)+1 + if( igz<1 ) then + igz = igz + dfftp%nr3 + end if + + vg3 = 0.0d0 + do ia=1, ntyp + vg3 = vg3 + vloc(igtongl(ig),ia)*strf(ig,ia)/e2 + end do + Vloc0g(igz) = vg3 + + if( gamma_only .and. iga==0 .and. igb==0 ) then + igz = 1-mill(3,ig) + if( igz<1 ) then + igz = igz + dfftp%nr3 + end if + + Vloc0g(igz) = CONJG(vg3) + end if + end do + call cft_1z( Vloc0g,1,dfftp%nr3,dfftp%nr3,+1,Vloc0r ) + + ! long range + do iz=1, dfftp%nr3 + if( iz-1 .gt. dfftp%nr3/2 ) then + z = dble(iz-1-dfftp%nr3)/dble(dfftp%nr3)*L + else + z = dble(iz-1)/dble(dfftp%nr3)*L + end if + + if( esm_bc == 'bc2' ) then + Vloc0r(iz) = Vloc0r(iz) + (z1-z)*esm_efield/e2 + end if + + do ia=1, nat + Qa = (-1.0d0)*zv(ityp(ia)) + ra(1:2) = tau(1:2,ia)*alat + za = tau(3,ia)*alat + if( za > L*0.5d0 ) then + za = za - L + end if + + !! BC1 terms + Vloc0r(iz) = Vloc0r(iz) - tpi * Qa/S & + * ( (z-za)*qe_erf(salp*(z-za)) & + + exp(-alpha*(z-za)**2)*sqrtpm1/salp ) + + if( esm_bc == 'bc2' ) then + !! BC2 terms + Vloc0r(iz) = Vloc0r(iz) & + + tpi * Qa/S * ( -z*za + z1*z1 )/z1 + else if( esm_bc == 'bc3' ) then + !! BC3 terms + Vloc0r(iz) = Vloc0r(iz) & + + tpi * Qa/S * (-z+2*z1-za) + end if + + end do ! ia + end do ! iz + + !!---- output potentials + esm1_file = TRIM( tmp_dir ) // TRIM( prefix ) // ".esm1" + open( UNIT = 4, FILE = esm1_file, STATUS = "UNKNOWN", & + ACTION = "WRITE" ) + write( UNIT = 4, FMT = 9050 ) + + do iz=dfftp%nr3/2+2, dfftp%nr3 + z = dble(iz-1-dfftp%nr3)/dble(dfftp%nr3)*L + + write( UNIT = 4, FMT = 9051 ) & + z*BOHR_RADIUS_ANGS, & + real(rho0r(iz))*S/BOHR_RADIUS_ANGS, & + real(Vhar0r(iz))*AUTOEV, & + real(Vloc0r(iz))*AUTOEV, & + real(Vhar0r(iz))*AUTOEV + real(Vloc0r(iz))*AUTOEV + end do + do iz=1, dfftp%nr3/2+1 + z = dble(iz-1)/dble(dfftp%nr3)*L + + write( UNIT = 4, FMT = 9051 ) & + z*BOHR_RADIUS_ANGS, & + real(rho0r(iz))*S/BOHR_RADIUS_ANGS, & + real(Vhar0r(iz))*AUTOEV, & + real(Vloc0r(iz))*AUTOEV, & + real(Vhar0r(iz))*AUTOEV + real(Vloc0r(iz))*AUTOEV + end do + close( UNIT = 4 ) + + deallocate( rho0r, rho0g ) + deallocate( Vhar0r, Vhar0g ) + deallocate( Vloc0r, Vloc0g ) + + return -!$omp parallel do private( iz, izz, k3, z1, z2, z3, z4, iy, ix, i ) - do iz = 1, dfftp%my_nr3p - izz = iz + dfftp%my_i0r3p - k3 = izz - 1 - if( k3 > dfftp%nr3/2 ) k3 = k3 - dfftp%nr3 - z1=0.d0;z2=0.d0;z3=0.d0;z4=0.d0 - do iy=1,dfftp%my_nr2p - do ix=1,dfftp%nr1 - i=ix+(iy-1)*dfftp%nr1+(iz-1)*dfftp%nr1*dfftp%my_nr2p - z1=z1+work1(i)*area/dble(dfftp%nr1*dfftp%nr2) - z2=z2+(work2(i,1)+work3(i))/dble(dfftp%nr1*dfftp%nr2) - z3=z3+work2(i,1)/dble(dfftp%nr1*dfftp%nr2) - z4=z4+work3(i)/dble(dfftp%nr1*dfftp%nr2) - enddo - enddo - work4(1:5,izz) = (/dble(k3)/dble(dfftp%nr3)*L*bohr_radius_angs, & - z1/bohr_radius_angs, z3*rytoev,z4*rytoev, & - z2*rytoev/) - enddo - ! - call mp_sum(work4, intra_bgrp_comm) - ! - IF ( ionode ) THEN - esm1_file = TRIM( tmp_dir ) // TRIM( prefix ) // ".esm1" - open( UNIT = 4, FILE = esm1_file, STATUS = "UNKNOWN", & - ACTION = "WRITE" ) - ! - write( UNIT = 4, FMT = 9050 ) - do k3 = dfftp%nr3/2-dfftp%nr3+1, dfftp%nr3/2 - iz = k3 + dfftp%nr3 + 1 - if( iz > dfftp%nr3 ) iz = iz - dfftp%nr3 - write( UNIT = 4, FMT = 9051 ) work4(1:5,iz) - enddo - close( UNIT = 4 ) - ENDIF - deallocate(work1,work2,work3,work4) 9050 FORMAT( '#z (A)',2X,'Tot chg (e/A)',2X,'Avg v_hartree (eV)',2X,& - &'Avg v_local (eV)',2x,'Avg v_hart+v_loc (eV)' ) -9051 FORMAT( F6.2,F14.4,F20.7,F18.7,F18.7 ) + &'Avg v_local (eV)',2x,'Avg v_hart+v_loc (eV)' ) +9051 FORMAT( F6.2,F20.7,F20.7,F18.7,F18.7 ) END SUBROUTINE esm_printpot - ! !----------------------------------------------------------------------- !--------------ESM SUMMARY PRINTOUT SUBROUTINE--------------------------