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

User:   aes38@compute-79
Date:   Fri Jul 14 16:18:08 2023
Arch:   x86_64
Pid:    1365466
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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  16:18:19  -14.156888     0.000000   -14.156888      5.0e-01      6.6e+00
iter:   2  16:19:25  -15.021773     0.000000   -15.021773      5.0e-01      1.9e+00
iter:   3  16:20:15  -15.103723     0.000000   -15.103723      5.0e-01      1.9e-01
iter:   4  16:21:23  -15.104982     0.000000   -15.104982      5.0e-01      7.3e-02
iter:   5  16:21:53  -15.105139     0.000000   -15.105139      5.0e-01      4.5e-02
iter:   6  16:22:23  -15.105242     0.000000   -15.105242      5.0e-01      7.6e-03
iter:   7  16:22:52  -15.105247     0.000000   -15.105247      2.8e-12      2.6e-03
iter:   8  16:23:22  -15.105247     0.000000   -15.105247      3.0e-12      4.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:32
iter:   1  16:23:41  -17.964489     0.000000   -17.964489      5.0e-01      1.3e+00
iter:   2  16:24:30  -17.941521     0.000000   -17.941521      5.0e-01      1.5e+00
iter:   3  16:25:38  -18.003362     0.000000   -18.003362      5.0e-01      5.7e-02
iter:   4  16:26:45  -18.003433     0.000000   -18.003433      5.0e-01      8.6e-03
iter:   5  16:27:15  -18.003434     0.000000   -18.003434      5.0e-01      1.0e-02
iter:   6  16:27:43  -18.003438     0.000000   -18.003438      2.9e-12      7.6e-04
iter:   7  16:28:12  -18.003438     0.000000   -18.003438      1.5e-12      6.3e-04
iter:   8  16:28:41  -18.003438     0.000000   -18.003438      5.4e-12      4.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:32
iter:   1  16:29:06  -18.720759     0.000000   -18.720759      5.0e-01      9.1e-01
iter:   2  16:29:53  -18.690243     0.000000   -18.690243      5.0e-01      1.4e+00
iter:   3  16:31:01  -18.740373     0.000000   -18.740373      5.0e-01      2.9e-02
iter:   4  16:32:08  -18.740416     0.000000   -18.740416      5.0e-01      6.6e-03
iter:   5  16:32:36  -18.740417     0.000000   -18.740417      5.0e-01      7.3e-03
iter:   6  16:33:06  -18.740419     0.000000   -18.740419      1.2e-12      6.4e-04
iter:   7  16:33:35  -18.740419     0.000000   -18.740419      2.9e-12      1.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:29
iter:   1  16:34:01  -19.005848     0.000000   -19.005848      5.0e-01      8.1e-01
iter:   2  16:34:49  -18.985663     0.000000   -18.985663      5.0e-01      1.2e+00
iter:   3  16:35:55  -19.021161     0.000000   -19.021161      5.0e-01      3.0e-02
iter:   4  16:37:02  -19.021187     0.000000   -19.021187      5.0e-01      5.5e-03
iter:   5  16:37:31  -19.021188     0.000000   -19.021188      5.0e-01      6.8e-03
iter:   6  16:37:59  -19.021189     0.000000   -19.021189      1.5e-12      6.9e-04
iter:   7  16:38:28  -19.021189     0.000000   -19.021189      3.7e-12      2.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:29
iter:   1  16:38:55  -19.019654     0.000000   -19.019654      5.0e-01      1.5e-01
iter:   2  16:39:42  -19.021216     0.000000   -19.021216      5.0e-01      1.4e-02
iter:   3  16:40:11  -19.021237     0.000000   -19.021237      5.0e-01      1.2e-02
iter:   4  16:40:39  -19.021242     0.000000   -19.021242      5.0e-01      6.6e-03
iter:   5  16:41:07  -19.021246     0.000000   -19.021246      2.7e-12      8.7e-04
iter:   6  16:41:35  -19.021246     0.000000   -19.021246      2.8e-12      9.4e-04
iter:   7  16:42:03  -19.021246     0.000000   -19.021246      3.3e-12      3.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:21
iter:   1  16:42:29  -18.915948     0.000000   -18.915948      5.0e-01      5.6e-01
iter:   2  16:43:16  -18.925200     0.000000   -18.925200      5.0e-01      2.6e-01
iter:   3  16:44:12  -18.925612     0.000000   -18.925612      5.0e-01      2.8e-01
iter:   4  16:44:39  -18.927299     0.000000   -18.927299      5.0e-01      7.5e-03
iter:   5  16:45:08  -18.927304     0.000000   -18.927304      2.0e-12      2.3e-03
iter:   6  16:45:36  -18.927304     0.000000   -18.927304      3.9e-12      2.4e-03
iter:   7  16:46:04  -18.927305     0.000000   -18.927305      1.4e-12      4.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:24
iter:   1  16:46:30  -19.090760     0.000000   -19.090760      5.0e-01      4.7e-01
iter:   2  16:47:16  -19.093292     0.000000   -19.093292      5.0e-01      3.3e-01
iter:   3  16:48:03  -19.095808     0.000000   -19.095808      5.0e-01      1.6e-01
iter:   4  16:48:31  -19.096416     0.000000   -19.096416      5.0e-01      1.6e-02
iter:   5  16:48:59  -19.096428     0.000000   -19.096428      1.3e-12      3.8e-03
iter:   6  16:49:26  -19.096428     0.000000   -19.096428      1.9e-12      4.4e-03
iter:   7  16:49:54  -19.096429     0.000000   -19.096429      1.3e-12      7.4e-04
iter:   8  16:50:22  -19.096429     0.000000   -19.096429      4.2e-12      9.1e-04
iter:   9  16:50:51  -19.096429     0.000000   -19.096429      3.1e-12      2.9e-05
INNER LOOP FINISHED.

Total number of e/g calls:29
iter:   1  16:51:17  -19.098104     0.000000   -19.098104      5.0e-01      8.7e-02
iter:   2  16:52:02  -19.098054     0.000000   -19.098054      5.0e-01      8.9e-02
iter:   3  16:52:30  -19.098276     0.000000   -19.098276      5.0e-01      9.0e-03
iter:   4  16:52:57  -19.098278     0.000000   -19.098278      2.4e-12      1.4e-03
iter:   5  16:53:25  -19.098279     0.000000   -19.098279      3.7e-12      6.3e-04
iter:   6  16:53:53  -19.098279     0.000000   -19.098279      1.8e-12      6.1e-04
iter:   7  16:54:21  -19.098279     0.000000   -19.098279      2.3e-12      3.3e-05
INNER LOOP FINISHED.

Total number of e/g calls:21
iter:   1  16:54:46  -19.098595     0.000000   -19.098595      5.0e-01      1.1e-01
iter:   2  16:55:31  -19.098056     0.000000   -19.098056      5.0e-01      1.6e-01
iter:   3  16:55:59  -19.098783     0.000000   -19.098783      3.0e-12      2.8e-03
iter:   4  16:56:26  -19.098783     0.000000   -19.098783      2.1e-12      1.0e-03
iter:   5  16:56:53  -19.098784     0.000000   -19.098784      2.1e-12      9.2e-04
iter:   6  16:57:21  -19.098784     0.000000   -19.098784      1.7e-12      2.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:18
iter:   1  16:57:46  -19.088132     0.000000   -19.088132      5.0e-01      2.2e-01
iter:   2  16:58:31  -19.083349     0.000000   -19.083349      5.0e-01      5.0e-02
iter:   3  16:59:07  -19.083183     0.000000   -19.083183      5.0e-01      8.5e-02
iter:   4  16:59:34  -19.083381     0.000000   -19.083381      3.2e-12      1.3e-03
iter:   5  17:00:02  -19.083381     0.000000   -19.083381      3.1e-12      6.8e-04
iter:   6  17:00:29  -19.083381     0.000000   -19.083381      2.0e-12      4.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:19
iter:   1  17:00:56  -19.103435     0.000000   -19.103435      5.0e-01      1.6e-01
iter:   2  17:01:40  -19.101058     0.000000   -19.101058      5.0e-01      2.2e-02
iter:   3  17:02:16  -19.101008     0.000000   -19.101008      5.0e-01      4.2e-02
iter:   4  17:02:43  -19.101057     0.000000   -19.101057      2.0e-12      2.0e-03
iter:   5  17:03:10  -19.101057     0.000000   -19.101057      1.4e-12      7.3e-04
iter:   6  17:03:37  -19.101057     0.000000   -19.101057      3.9e-12      4.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:19
iter:   1  17:04:04  -19.101487     0.000000   -19.101487      5.0e-01      1.7e-02
iter:   2  17:04:49  -19.101460     0.000000   -19.101460      5.0e-01      1.3e-02
iter:   3  17:05:16  -19.101462     0.000000   -19.101462      5.0e-01      1.2e-02
iter:   4  17:05:43  -19.101465     0.000000   -19.101465      3.6e-12      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:06:09  -19.101587     0.000000   -19.101587      5.0e-01      1.4e-02
iter:   2  17:06:54  -19.101565     0.000000   -19.101565      5.0e-01      1.2e-02
iter:   3  17:07:21  -19.101568     0.000000   -19.101568      5.0e-01      8.6e-03
iter:   4  17:07:48  -19.101569     0.000000   -19.101569      3.3e-12      1.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:08:14  -19.101633     0.000000   -19.101633      5.0e-01      7.5e-03
iter:   2  17:09:00  -19.101632     0.000000   -19.101632      5.0e-01      5.6e-03
iter:   3  17:09:28  -19.101633     0.000000   -19.101633      2.7e-12      3.6e-03
iter:   4  17:09:55  -19.101633     0.000000   -19.101633      2.0e-12      2.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:10:22  -19.101621     0.000000   -19.101621      5.0e-01      7.0e-03
iter:   2  17:11:09  -19.101617     0.000000   -19.101617      2.0e-12      3.7e-03
iter:   3  17:11:37  -19.101617     0.000000   -19.101617      3.2e-12      4.3e-03
iter:   4  17:12:03  -19.101617     0.000000   -19.101617      2.6e-12      6.2e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:12:28  -19.101640     0.000000   -19.101640      5.0e-01      8.8e-03
iter:   2  17:13:14  -19.101634     0.000000   -19.101634      5.0e-01      7.7e-03
iter:   3  17:13:41  -19.101636     0.000000   -19.101636      5.0e-01      6.1e-03
iter:   4  17:14:09  -19.101636     0.000000   -19.101636      2.0e-12      1.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:14:35  -19.101653     0.000000   -19.101653      2.7e-12      4.0e-03
iter:   2  17:15:21  -19.101652     0.000000   -19.101652      3.4e-12      1.5e-03
iter:   3  17:15:48  -19.101652     0.000000   -19.101652      2.1e-12      2.3e-03
iter:   4  17:16:16  -19.101652     0.000000   -19.101652      4.3e-12      2.0e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:16:42  -19.101653     0.000000   -19.101653      3.5e-12      1.3e-03
iter:   2  17:17:28  -19.101653     0.000000   -19.101653      3.5e-12      6.2e-04
iter:   3  17:17:55  -19.101653     0.000000   -19.101653      5.8e-12      8.0e-04
iter:   4  17:18:23  -19.101653     0.000000   -19.101653      3.6e-12      1.9e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:18:48  -19.101653     0.000000   -19.101653      5.5e-12      7.6e-04
iter:   2  17:19:35  -19.101653     0.000000   -19.101653      2.8e-12      1.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:20:02  -19.101651     0.000000   -19.101651      7.8e-12      2.4e-03
iter:   2  17:20:47  -19.101650     0.000000   -19.101650      7.3e-12      1.8e-03
iter:   3  17:21:14  -19.101651     0.000000   -19.101651      1.2e-11      1.8e-03
iter:   4  17:21:41  -19.101651     0.000000   -19.101651      1.0e-11      1.3e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:22:08  -19.101654     0.000000   -19.101654      6.4e-12      2.1e-03
iter:   2  17:22:53  -19.101654     0.000000   -19.101654      7.2e-12      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:27:11  -19.101654     0.000000   -19.101654      5.1e-12      7.9e-04
iter:   2  17:27:56  -19.101654     0.000000   -19.101654      8.9e-12      1.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:28:50  -19.101654     0.000000   -19.101654      6.5e-12      6.2e-04
iter:   2  17:29:34  -19.101654     0.000000   -19.101654      3.0e-12      1.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:30:25  -19.101654     0.000000   -19.101654      8.1e-12      5.5e-04
iter:   2  17:31:11  -19.101654     0.000000   -19.101654      7.6e-12      1.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:32:03  -19.101654     0.000000   -19.101654      6.9e-12      6.3e-04
iter:   2  17:32:49  -19.101654     0.000000   -19.101654      7.6e-12      2.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:33:42  -19.101654     0.000000   -19.101654      6.4e-12      7.2e-04
iter:   2  17:34:28  -19.101654     0.000000   -19.101654      6.7e-12      2.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:35:20  -19.101654     0.000000   -19.101654      4.7e-12      1.0e-03
iter:   2  17:36:06  -19.101654     0.000000   -19.101654      7.6e-12      4.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:36:32  -19.101654     0.000000   -19.101654      9.7e-12      6.9e-04
iter:   2  17:37:16  -19.101654     0.000000   -19.101654      1.2e-11      6.6e-04
iter:   3  17:37:44  -19.101654     0.000000   -19.101654      6.7e-12      2.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  17:39:02  -19.101654     0.000000   -19.101654      9.9e-12      1.7e-03
iter:   2  17:39:48  -19.101654     0.000000   -19.101654      1.4e-11      9.1e-04
iter:   3  17:40:15  -19.101654     0.000000   -19.101654      1.3e-11      1.2e-03
iter:   4  17:40:42  -19.101654     0.000000   -19.101654      1.3e-11      1.5e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:41:08  -19.101654     0.000000   -19.101654      1.2e-11      1.3e-03
iter:   2  17:41:54  -19.101654     0.000000   -19.101654      7.9e-12      6.8e-04
iter:   3  17:42:21  -19.101654     0.000000   -19.101654      5.2e-12      8.5e-04
iter:   4  17:42:48  -19.101654     0.000000   -19.101654      7.4e-12      1.4e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:43:14  -19.101654     0.000000   -19.101654      3.6e-12      7.7e-04
iter:   2  17:43:59  -19.101654     0.000000   -19.101654      4.4e-12      1.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:44:51  -19.101654     0.000000   -19.101654      2.7e-12      2.3e-03
iter:   2  17:45:37  -19.101654     0.000000   -19.101654      4.6e-12      1.0e-03
iter:   3  17:46:04  -19.101654     0.000000   -19.101654      3.2e-12      1.3e-03
iter:   4  17:46:31  -19.101654     0.000000   -19.101654      3.8e-12      2.6e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:46:57  -19.101654     0.000000   -19.101654      7.7e-12      7.3e-04
iter:   2  17:47:42  -19.101654     0.000000   -19.101654      1.1e-11      1.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:48:08  -19.101653     0.000000   -19.101653      3.7e-12      2.2e-03
iter:   2  17:48:53  -19.101653     0.000000   -19.101653      3.9e-12      1.7e-03
iter:   3  17:49:21  -19.101653     0.000000   -19.101653      5.6e-12      1.2e-03
iter:   4  17:49:48  -19.101653     0.000000   -19.101653      9.0e-12      7.1e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:50:14  -19.101654     0.000000   -19.101654      8.4e-12      1.3e-03
iter:   2  17:51:00  -19.101654     0.000000   -19.101654      7.2e-12      3.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:51:26  -19.101654     0.000000   -19.101654      5.9e-12      1.7e-03
iter:   2  17:52:11  -19.101654     0.000000   -19.101654      6.6e-12      1.2e-03
iter:   3  17:52:38  -19.101654     0.000000   -19.101654      1.5e-12      8.3e-04
iter:   4  17:53:06  -19.101654     0.000000   -19.101654      3.6e-12      6.4e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:53:33  -19.101651     0.000000   -19.101651      1.5e-12      1.9e-03
iter:   2  17:54:19  -19.101651     0.000000   -19.101651      4.1e-12      9.9e-04
iter:   3  17:54:47  -19.101651     0.000000   -19.101651      2.1e-12      1.2e-03
iter:   4  17:55:15  -19.101651     0.000000   -19.101651      2.3e-12      4.7e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:55:40  -19.101654     0.000000   -19.101654      1.5e-11      1.3e-03
iter:   2  17:56:26  -19.101654     0.000000   -19.101654      1.2e-11      7.6e-04
iter:   3  17:56:53  -19.101654     0.000000   -19.101654      1.1e-11      6.2e-04
iter:   4  17:57:21  -19.101654     0.000000   -19.101654      1.1e-11      4.0e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  17:57:48  -19.101654     0.000000   -19.101654      5.7e-12      1.2e-03
iter:   2  17:58:34  -19.101654     0.000000   -19.101654      6.4e-12      6.5e-04
iter:   3  17:59:00  -19.101654     0.000000   -19.101654      1.0e-11      8.2e-04
iter:   4  17:59:27  -19.101654     0.000000   -19.101654      5.6e-12      2.8e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  18:00:19  -19.101654     0.000000   -19.101654      5.1e-12      2.1e-03
iter:   2  18:01:03  -19.101654     0.000000   -19.101654      1.2e-11      2.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:01:27  -19.101653     0.000000   -19.101653      3.7e-12      1.8e-03
iter:   2  18:02:12  -19.101653     0.000000   -19.101653      1.6e-12      1.3e-03
iter:   3  18:02:40  -19.101653     0.000000   -19.101653      2.3e-12      1.3e-03
iter:   4  18:03:07  -19.101653     0.000000   -19.101653      3.1e-12      4.9e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  18:03:33  -19.101653     0.000000   -19.101653      2.6e-12      1.7e-03
iter:   2  18:04:19  -19.101653     0.000000   -19.101653      9.7e-12      6.5e-04
iter:   3  18:04:46  -19.101653     0.000000   -19.101653      1.1e-11      1.1e-03
iter:   4  18:05:13  -19.101653     0.000000   -19.101653      7.6e-12      2.0e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  18:05:39  -19.101654     0.000000   -19.101654      1.3e-11      1.2e-03
iter:   2  18:06:25  -19.101654     0.000000   -19.101654      1.5e-11      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:07:17  -19.101654     0.000000   -19.101654      1.3e-11      1.7e-03
iter:   2  18:08:03  -19.101654     0.000000   -19.101654      1.3e-11      6.3e-04
iter:   3  18:08:31  -19.101654     0.000000   -19.101654      7.1e-12      9.7e-04
iter:   4  18:08:58  -19.101654     0.000000   -19.101654      9.0e-12      1.6e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  18:09:24  -19.101654     0.000000   -19.101654      8.5e-12      1.5e-03
iter:   2  18:10:11  -19.101654     0.000000   -19.101654      5.2e-12      1.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:10:38  -19.101652     0.000000   -19.101652      1.0e-11      1.7e-03
iter:   2  18:11:23  -19.101652     0.000000   -19.101652      6.9e-12      1.2e-03
iter:   3  18:11:51  -19.101652     0.000000   -19.101652      1.0e-11      1.3e-03
iter:   4  18:12:18  -19.101652     0.000000   -19.101652      8.5e-12      5.1e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
iter:   1  18:12:45  -19.101654     0.000000   -19.101654      1.2e-11      1.2e-03
iter:   2  18:13:30  -19.101654     0.000000   -19.101654      1.3e-11      7.7e-04
iter:   3  18:13:57  -19.101654     0.000000   -19.101654      6.0e-12      9.4e-04
iter:   4  18:14:24  -19.101654     0.000000   -19.101654      1.6e-11      2.9e-05
INNER LOOP FINISHED.

Total number of e/g calls:12
Memory usage: 4.03 GiB
Date: Fri Jul 14 18:34:58 2023
