
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.1b1
 |___|_|             

User:   aes38@compute-30
Date:   Mon Jul 17 13:04:14 2023
Arch:   x86_64
Pid:    3007435
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

iter:   1  13:04:33  -11.277090     0.000000   -11.277090      5.0e-01      2.4e+00
iter:   2  13:06:01  -11.588462     0.000000   -11.588462      5.0e-01      1.5e+00
iter:   3  13:07:33  -11.660441     0.000000   -11.660441      5.0e-01      5.3e-01
iter:   4  13:09:05  -11.673300     0.000000   -11.673300      5.0e-01      2.5e-01
iter:   5  13:10:39  -11.674926     0.000000   -11.674926      5.0e-01      1.1e-01
iter:   6  13:11:52  -11.675384     0.000000   -11.675384      5.0e-01      3.9e-02
iter:   7  13:13:05  -11.675547     0.000000   -11.675547      5.0e-01      2.2e-02
iter:   8  13:13:42  -11.675563     0.000000   -11.675563      1.4e-12      5.4e-03
iter:   9  13:14:19  -11.675566     0.000000   -11.675566      1.9e-12      5.2e-03
iter:  10  13:14:56  -11.675567     0.000000   -11.675567      3.7e-12      3.3e-03
iter:  11  13:15:33  -11.675567     0.000000   -11.675567      2.1e-12      7.7e-04
iter:  12  13:16:10  -11.675567     0.000000   -11.675567      3.7e-12      3.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:39
iter:   1  13:16:44  -12.720926     0.000000   -12.720926      5.0e-01      4.5e-01
iter:   2  13:18:18  -12.724927     0.000000   -12.724927      5.0e-01      1.5e-01
iter:   3  13:19:32  -12.726230     0.000000   -12.726230      5.0e-01      6.1e-02
iter:   4  13:20:46  -12.726454     0.000000   -12.726454      5.0e-01      3.2e-02
iter:   5  13:21:23  -12.726504     0.000000   -12.726504      5.0e-01      6.7e-03
iter:   6  13:22:00  -12.726504     0.000000   -12.726504      5.0e-01      5.7e-03
iter:   7  13:22:38  -12.726507     0.000000   -12.726507      2.3e-12      9.8e-04
iter:   8  13:23:15  -12.726507     0.000000   -12.726507      4.9e-12      7.8e-04
iter:   9  13:23:53  -12.726507     0.000000   -12.726507      9.5e-13      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:24
iter:   1  13:24:36  -13.227300     0.000000   -13.227300      5.0e-01      6.7e-01
iter:   2  13:26:25  -13.236119     0.000000   -13.236119      5.0e-01      1.2e-01
iter:   3  13:27:39  -13.237610     0.000000   -13.237610      5.0e-01      5.5e-02
iter:   4  13:28:53  -13.237908     0.000000   -13.237908      5.0e-01      2.8e-02
iter:   5  13:29:29  -13.237949     0.000000   -13.237949      9.3e-13      4.4e-03
iter:   6  13:30:06  -13.237951     0.000000   -13.237951      1.1e-12      3.0e-03
iter:   7  13:30:44  -13.237952     0.000000   -13.237952      1.2e-12      5.9e-04
iter:   8  13:31:20  -13.237952     0.000000   -13.237952      1.4e-12      3.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:23
iter:   1  13:32:06  -13.282772     0.000000   -13.282772      5.0e-01      1.9e-01
iter:   2  13:33:37  -13.283434     0.000000   -13.283434      5.0e-01      3.5e-02
iter:   3  13:34:30  -13.283478     0.000000   -13.283478      5.0e-01      7.8e-03
iter:   4  13:35:43  -13.283486     0.000000   -13.283486      9.3e-13      4.5e-03
iter:   5  13:36:19  -13.283487     0.000000   -13.283487      7.5e-13      7.2e-04
iter:   6  13:36:55  -13.283487     0.000000   -13.283487      7.6e-13      5.7e-04
iter:   7  13:37:31  -13.283487     0.000000   -13.283487      8.3e-13      9.1e-05
INNER LOOP FINISHED.

Total number of e/g calls:19
iter:   1  13:38:16  -13.303128     0.000000   -13.303128      5.0e-01      1.2e-01
iter:   2  13:39:45  -13.303404     0.000000   -13.303404      5.0e-01      2.2e-02
iter:   3  13:40:21  -13.303448     0.000000   -13.303448      5.0e-01      1.2e-02
iter:   4  13:40:57  -13.303459     0.000000   -13.303459      1.7e-13      5.0e-03
iter:   5  13:41:34  -13.303460     0.000000   -13.303460      3.1e-13      4.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  13:42:18  -13.302401     0.000000   -13.302401      5.0e-01      3.9e-02
iter:   2  13:43:47  -13.302483     0.000000   -13.302483      5.0e-01      2.9e-02
iter:   3  13:44:23  -13.302571     0.000000   -13.302571      5.0e-01      6.1e-03
iter:   4  13:44:59  -13.302574     0.000000   -13.302574      2.8e-12      3.0e-03
iter:   5  13:45:35  -13.302575     0.000000   -13.302575      2.5e-13      4.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  13:46:19  -13.318999     0.000000   -13.318999      5.0e-01      5.1e-02
iter:   2  13:47:47  -13.319045     0.000000   -13.319045      5.0e-01      1.1e-02
iter:   3  13:48:22  -13.319061     0.000000   -13.319061      5.0e-01      5.9e-03
iter:   4  13:48:56  -13.319063     0.000000   -13.319063      6.4e-13      2.5e-03
iter:   5  13:49:32  -13.319063     0.000000   -13.319063      3.1e-12      3.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  13:50:17  -13.322460     0.000000   -13.322460      5.0e-01      4.5e-02
iter:   2  13:51:43  -13.322493     0.000000   -13.322493      5.0e-01      8.1e-03
iter:   3  13:52:18  -13.322497     0.000000   -13.322497      7.1e-13      3.4e-03
iter:   4  13:52:53  -13.322498     0.000000   -13.322498      4.2e-13      1.6e-03
iter:   5  13:54:04  -13.322498     0.000000   -13.322498      7.6e-13      2.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:14
iter:   1  13:54:47  -13.322428     0.000000   -13.322428      5.0e-01      1.9e-02
iter:   2  13:56:14  -13.322434     0.000000   -13.322434      3.6e-15      4.9e-03
iter:   3  13:56:49  -13.322436     0.000000   -13.322436      1.4e-14      2.0e-03
iter:   4  13:57:24  -13.322436     0.000000   -13.322436      2.8e-15      8.0e-04
iter:   5  13:57:57  -13.322436     0.000000   -13.322436      1.6e-15      1.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  13:58:41  -13.325333     0.000000   -13.325333      4.5e-15      2.8e-03
iter:   2  14:00:06  -13.325333     0.000000   -13.325333      1.1e-14      1.4e-03
iter:   3  14:00:40  -13.325333     0.000000   -13.325333      1.7e-14      4.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  14:01:23  -13.325472     0.000000   -13.325472      1.2e-14      1.6e-03
iter:   2  14:02:49  -13.325472     0.000000   -13.325472      6.5e-15      1.6e-03
iter:   3  14:03:23  -13.325473     0.000000   -13.325473      2.5e-14      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  14:04:07  -13.325456     0.000000   -13.325456      9.2e-15      2.1e-03
iter:   2  14:05:34  -13.325456     0.000000   -13.325456      6.4e-15      1.7e-03
iter:   3  14:06:08  -13.325456     0.000000   -13.325456      1.6e-14      3.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  14:06:51  -13.324671     0.000000   -13.324671      3.1e-13      2.2e-03
iter:   2  14:08:17  -13.324672     0.000000   -13.324672      6.5e-13      1.2e-03
iter:   3  14:08:52  -13.324672     0.000000   -13.324672      6.2e-13      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  14:11:03  -13.325675     0.000000   -13.325675      3.2e-13      7.7e-04
iter:   2  14:12:29  -13.325675     0.000000   -13.325675      1.8e-13      6.5e-04
iter:   3  14:13:04  -13.325675     0.000000   -13.325675      3.2e-13      9.3e-05
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  14:13:48  -13.325577     0.000000   -13.325577      3.7e-13      6.4e-04
iter:   2  14:15:14  -13.325577     0.000000   -13.325577      3.7e-13      5.1e-04
iter:   3  14:15:49  -13.325577     0.000000   -13.325577      5.0e-13      8.7e-05
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  14:18:01  -13.325690     0.000000   -13.325690      4.2e-13      7.0e-04
iter:   2  14:19:28  -13.325690     0.000000   -13.325690      7.1e-13      2.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:20:09  -13.325688     0.000000   -13.325688      4.9e-13      5.5e-04
iter:   2  14:21:37  -13.325688     0.000000   -13.325688      8.5e-13      1.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:31:44  -13.325692     0.000000   -13.325692      1.2e-13      6.0e-04
iter:   2  14:33:12  -13.325692     0.000000   -13.325692      5.2e-14      1.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:35:24  -13.325692     0.000000   -13.325692      2.8e-13      1.4e-03
iter:   2  14:36:50  -13.325692     0.000000   -13.325692      3.9e-13      3.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:37:33  -13.325692     0.000000   -13.325692      3.5e-13      9.9e-04
iter:   2  14:38:59  -13.325692     0.000000   -13.325692      2.2e-13      2.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:43:18  -13.325692     0.000000   -13.325692      2.2e-13      5.8e-04
iter:   2  14:44:44  -13.325692     0.000000   -13.325692      3.1e-13      1.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:46:11  -13.325692     0.000000   -13.325692      2.9e-13      8.6e-04
iter:   2  14:47:38  -13.325692     0.000000   -13.325692      3.4e-13      2.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:49:02  -13.325692     0.000000   -13.325692      1.1e-12      7.8e-04
iter:   2  14:50:29  -13.325692     0.000000   -13.325692      6.7e-13      2.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:51:57  -13.325692     0.000000   -13.325692      3.9e-13      1.1e-03
iter:   2  14:53:22  -13.325692     0.000000   -13.325692      3.0e-13      2.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:54:05  -13.325692     0.000000   -13.325692      6.2e-13      6.9e-04
iter:   2  14:55:30  -13.325692     0.000000   -13.325692      3.3e-13      1.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  14:58:20  -13.325692     0.000000   -13.325692      3.8e-13      1.2e-03
iter:   2  14:59:46  -13.325692     0.000000   -13.325692      2.3e-13      3.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  15:00:29  -13.325692     0.000000   -13.325692      1.3e-12      1.0e-03
iter:   2  15:01:55  -13.325692     0.000000   -13.325692      3.9e-13      2.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  15:04:04  -13.325689     0.000000   -13.325689      2.7e-13      3.4e-03
iter:   2  15:05:30  -13.325689     0.000000   -13.325689      1.7e-13      8.9e-04
iter:   3  15:06:05  -13.325689     0.000000   -13.325689      3.0e-13      3.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  15:06:48  -13.325693     0.000000   -13.325693      7.6e-13      2.5e-03
iter:   2  15:08:15  -13.325692     0.000000   -13.325692      3.3e-13      6.7e-04
iter:   3  15:08:49  -13.325692     0.000000   -13.325692      2.4e-13      1.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  15:10:16  -13.321528     0.000000   -13.321528      5.0e-01      8.2e-02
iter:   2  15:11:42  -13.321321     0.000000   -13.321321      5.0e-01      2.2e-02
iter:   3  15:12:52  -13.321308     0.000000   -13.321308      5.0e-01      6.2e-03
iter:   4  15:13:26  -13.321309     0.000000   -13.321309      2.8e-12      3.2e-03
iter:   5  15:14:00  -13.321309     0.000000   -13.321309      3.3e-12      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:14
iter:   1  15:14:42  -13.325913     0.000000   -13.325913      5.0e-01      8.2e-02
iter:   2  15:16:09  -13.325704     0.000000   -13.325704      5.0e-01      2.2e-02
iter:   3  15:17:18  -13.325691     0.000000   -13.325691      5.0e-01      6.2e-03
iter:   4  15:17:53  -13.325692     0.000000   -13.325692      2.4e-13      3.2e-03
iter:   5  15:18:27  -13.325692     0.000000   -13.325692      7.1e-13      2.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:14
iter:   1  15:19:54  -13.325689     0.000000   -13.325689      5.4e-13      2.5e-03
iter:   2  15:21:20  -13.325689     0.000000   -13.325689      7.1e-13      6.7e-04
iter:   3  15:21:55  -13.325689     0.000000   -13.325689      3.9e-13      2.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  15:22:38  -13.325693     0.000000   -13.325693      4.1e-13      2.4e-03
iter:   2  15:24:03  -13.325692     0.000000   -13.325692      4.2e-13      6.5e-04
iter:   3  15:24:37  -13.325692     0.000000   -13.325692      1.8e-13      2.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  15:26:04  -13.325638     0.000000   -13.325638      5.0e-01      1.4e-02
iter:   2  15:27:30  -13.325633     0.000000   -13.325633      5.0e-01      8.7e-03
iter:   3  15:28:05  -13.325636     0.000000   -13.325636      7.2e-13      1.8e-03
iter:   4  15:28:40  -13.325636     0.000000   -13.325636      6.7e-13      8.4e-04
iter:   5  15:29:14  -13.325636     0.000000   -13.325636      1.6e-13      7.8e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  15:29:58  -13.325694     0.000000   -13.325694      5.0e-01      1.3e-02
iter:   2  15:31:25  -13.325690     0.000000   -13.325690      5.0e-01      7.9e-03
iter:   3  15:31:59  -13.325692     0.000000   -13.325692      3.2e-13      1.7e-03
iter:   4  15:32:34  -13.325692     0.000000   -13.325692      5.5e-13      7.6e-04
iter:   5  15:33:08  -13.325692     0.000000   -13.325692      3.5e-13      6.9e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  15:33:52  -13.325692     0.000000   -13.325692      4.7e-13      9.3e-04
iter:   2  15:35:19  -13.325692     0.000000   -13.325692      5.1e-13      5.9e-04
iter:   3  15:35:54  -13.325692     0.000000   -13.325692      2.5e-13      1.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  15:36:38  -13.325692     0.000000   -13.325692      5.0e-13      8.8e-04
iter:   2  15:38:04  -13.325692     0.000000   -13.325692      4.2e-13      3.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  15:38:47  -13.325692     0.000000   -13.325692      6.5e-13      1.5e-03
iter:   2  15:40:14  -13.325692     0.000000   -13.325692      3.8e-13      9.2e-04
iter:   3  15:40:49  -13.325692     0.000000   -13.325692      3.1e-13      2.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  15:41:33  -13.325692     0.000000   -13.325692      3.6e-13      1.3e-03
iter:   2  15:42:59  -13.325692     0.000000   -13.325692      3.7e-13      5.7e-04
iter:   3  15:43:34  -13.325692     0.000000   -13.325692      4.7e-13      1.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  15:44:17  -13.325692     0.000000   -13.325692      3.1e-13      5.6e-04
iter:   2  15:45:43  -13.325692     0.000000   -13.325692      5.4e-13      1.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  16:20:33  -13.325640     0.000000   -13.325640      5.0e-01      1.6e-02
iter:   2  16:22:17  -13.325637     0.000000   -13.325637      0.0e+00      2.5e-03
iter:   3  16:22:51  -13.325637     0.000000   -13.325637      0.0e+00      3.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
Memory usage: 1.87 GiB
Date: Mon Jul 17 16:22:57 2023
