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

User:   aes38@compute-32
Date:   Thu Jul 13 17:56:06 2023
Arch:   x86_64
Pid:    3657629
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/tests
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (c12862fe6a)
_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  17:56:09   -8.412929     0.000000    -8.412929      5.0e-01      2.0e+00
iter:   2  17:56:22   -8.833881     0.000000    -8.833881      5.0e-01      3.1e-01
iter:   3  17:56:30   -8.844603     0.000000    -8.844603      5.0e-01      1.1e-01
iter:   4  17:56:36   -8.847160     0.000000    -8.847160      5.0e-01      2.1e-02
iter:   5  17:56:41   -8.847267     0.000000    -8.847267      5.0e-01      1.5e-02
iter:   6  17:56:47   -8.847313     0.000000    -8.847313      2.7e-14      2.1e-03
iter:   7  17:56:52   -8.847313     0.000000    -8.847313      4.6e-14      7.4e-04
iter:   8  17:56:57   -8.847313     0.000000    -8.847313      3.2e-14      1.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:18
iter:   1  17:57:01  -10.140511     0.000000   -10.140511      5.0e-01      2.1e-01
iter:   2  17:57:12  -10.145662     0.000000   -10.145662      5.0e-01      1.0e-01
iter:   3  17:57:18  -10.146357     0.000000   -10.146357      5.0e-01      1.5e-02
iter:   4  17:57:23  -10.146377     0.000000   -10.146377      5.0e-01      5.5e-03
iter:   5  17:57:29  -10.146381     0.000000   -10.146381      1.3e-12      2.6e-03
iter:   6  17:57:34  -10.146382     0.000000   -10.146382      1.6e-12      7.6e-04
iter:   7  17:57:40  -10.146382     0.000000   -10.146382      1.5e-12      2.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:15
iter:   1  17:57:44  -11.962091     0.000000   -11.962091      5.0e-01      4.2e-01
iter:   2  17:57:54  -11.981132     0.000000   -11.981132      5.0e-01      1.8e-01
iter:   3  17:58:00  -11.983330     0.000000   -11.983330      5.0e-01      2.8e-02
iter:   4  17:58:05  -11.983372     0.000000   -11.983372      5.0e-01      1.3e-02
iter:   5  17:58:11  -11.983369     0.000000   -11.983369      5.0e-01      6.2e-03
iter:   6  17:58:16  -11.983370     0.000000   -11.983370      1.4e-12      2.2e-03
iter:   7  17:58:21  -11.983370     0.000000   -11.983370      2.4e-12      6.9e-04
iter:   8  17:58:27  -11.983370     0.000000   -11.983370      7.9e-13      1.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:17
iter:   1  17:58:31  -12.628126     0.000000   -12.628126      5.0e-01      2.8e-01
iter:   2  17:58:42  -12.636468     0.000000   -12.636468      5.0e-01      1.1e-01
iter:   3  17:58:47  -12.637385     0.000000   -12.637385      5.0e-01      2.1e-02
iter:   4  17:58:52  -12.637420     0.000000   -12.637420      5.0e-01      5.1e-03
iter:   5  17:58:58  -12.637423     0.000000   -12.637423      1.2e-12      2.5e-03
iter:   6  17:59:03  -12.637423     0.000000   -12.637423      1.7e-13      1.4e-03
iter:   7  17:59:08  -12.637423     0.000000   -12.637423      1.6e-12      6.9e-04
iter:   8  17:59:14  -12.637423     0.000000   -12.637423      1.2e-12      1.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:17
iter:   1  17:59:18  -12.828848     0.000000   -12.828848      5.0e-01      5.1e-02
iter:   2  17:59:29  -12.828914     0.000000   -12.828914      5.0e-01      2.4e-02
iter:   3  17:59:34  -12.828925     0.000000   -12.828925      5.0e-01      3.3e-03
iter:   4  17:59:39  -12.828924     0.000000   -12.828924      1.6e-12      2.2e-03
iter:   5  17:59:45  -12.828924     0.000000   -12.828924      3.6e-12      1.1e-03
iter:   6  17:59:50  -12.828924     0.000000   -12.828924      2.0e-12      2.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:13
iter:   1  17:59:55  -13.115042     0.000000   -13.115042      5.0e-01      1.2e-01
iter:   2  18:00:06  -13.115976     0.000000   -13.115976      5.0e-01      5.4e-02
iter:   3  18:00:12  -13.116163     0.000000   -13.116163      5.0e-01      9.0e-03
iter:   4  18:00:17  -13.116161     0.000000   -13.116161      5.0e-01      5.2e-03
iter:   5  18:00:22  -13.116160     0.000000   -13.116160      4.2e-13      1.8e-03
iter:   6  18:00:27  -13.116160     0.000000   -13.116160      3.1e-13      6.9e-04
iter:   7  18:00:33  -13.116160     0.000000   -13.116160      2.8e-13      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:15
iter:   1  18:00:37  -13.173993     0.000000   -13.173993      5.0e-01      2.8e-02
iter:   2  18:00:48  -13.174066     0.000000   -13.174066      5.0e-01      1.3e-02
iter:   3  18:00:53  -13.174080     0.000000   -13.174080      5.0e-01      3.5e-03
iter:   4  18:00:59  -13.174081     0.000000   -13.174081      2.4e-12      1.1e-03
iter:   5  18:01:04  -13.174081     0.000000   -13.174081      1.5e-12      5.3e-04
iter:   6  18:01:10  -13.174081     0.000000   -13.174081      1.9e-13      2.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:13
iter:   1  18:01:14  -13.255131     0.000000   -13.255131      5.0e-01      5.3e-02
iter:   2  18:01:25  -13.255467     0.000000   -13.255467      5.0e-01      2.5e-02
iter:   3  18:01:31  -13.255498     0.000000   -13.255498      5.0e-01      8.2e-03
iter:   4  18:01:36  -13.255505     0.000000   -13.255505      2.5e-13      1.4e-03
iter:   5  18:01:42  -13.255505     0.000000   -13.255505      1.8e-12      9.5e-04
iter:   6  18:01:47  -13.255505     0.000000   -13.255505      1.9e-13      1.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:13
iter:   1  18:01:51  -13.275948     0.000000   -13.275948      5.0e-01      2.4e-02
iter:   2  18:02:02  -13.276007     0.000000   -13.276007      5.0e-01      1.1e-02
iter:   3  18:02:07  -13.276011     0.000000   -13.276011      5.0e-01      3.9e-03
iter:   4  18:02:12  -13.276012     0.000000   -13.276012      3.8e-12      6.0e-04
iter:   5  18:02:18  -13.276012     0.000000   -13.276012      2.2e-12      3.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:11
iter:   1  18:02:22  -13.296266     0.000000   -13.296266      5.0e-01      3.5e-02
iter:   2  18:02:33  -13.296367     0.000000   -13.296367      5.0e-01      1.6e-02
iter:   3  18:02:39  -13.296377     0.000000   -13.296377      5.0e-01      4.3e-03
iter:   4  18:02:44  -13.296378     0.000000   -13.296378      2.2e-12      8.6e-04
iter:   5  18:02:50  -13.296378     0.000000   -13.296378      2.2e-12      4.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:11
iter:   1  18:02:55  -13.305902     0.000000   -13.305902      5.0e-01      2.1e-02
iter:   2  18:03:06  -13.305923     0.000000   -13.305923      5.0e-01      9.7e-03
iter:   3  18:03:11  -13.305927     0.000000   -13.305927      1.0e-12      1.5e-03
iter:   4  18:03:17  -13.305927     0.000000   -13.305927      4.0e-12      3.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  18:03:21  -13.313105     0.000000   -13.313105      5.0e-01      1.8e-02
iter:   2  18:03:32  -13.313112     0.000000   -13.313112      5.0e-01      8.3e-03
iter:   3  18:03:38  -13.313114     0.000000   -13.313114      1.7e-12      4.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  18:03:42  -13.317048     0.000000   -13.317048      5.0e-01      9.5e-03
iter:   2  18:03:54  -13.317051     0.000000   -13.317051      5.0e-01      4.5e-03
iter:   3  18:03:59  -13.317051     0.000000   -13.317051      2.4e-14      7.7e-04
iter:   4  18:04:05  -13.317051     0.000000   -13.317051      2.1e-13      9.1e-05
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  18:04:10  -13.319821     0.000000   -13.319821      5.0e-01      7.9e-03
iter:   2  18:04:21  -13.319824     0.000000   -13.319824      5.0e-01      3.7e-03
iter:   3  18:04:27  -13.319825     0.000000   -13.319825      5.5e-14      5.1e-04
iter:   4  18:04:33  -13.319825     0.000000   -13.319825      5.0e-14      9.0e-05
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  18:04:37  -13.321617     0.000000   -13.321617      5.0e-01      6.9e-03
iter:   2  18:04:49  -13.321619     0.000000   -13.321619      5.0e-01      3.2e-03
iter:   3  18:04:55  -13.321620     0.000000   -13.321620      7.1e-14      2.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  18:04:59  -13.322819     0.000000   -13.322819      5.0e-01      5.9e-03
iter:   2  18:05:10  -13.322820     0.000000   -13.322820      5.0e-01      2.7e-03
iter:   3  18:05:16  -13.322821     0.000000   -13.322821      8.5e-14      3.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  18:05:20  -13.323592     0.000000   -13.323592      5.0e-01      5.7e-03
iter:   2  18:05:33  -13.323594     0.000000   -13.323594      9.0e-14      2.7e-03
iter:   3  18:05:40  -13.323594     0.000000   -13.323594      2.3e-13      6.5e-04
iter:   4  18:05:46  -13.323594     0.000000   -13.323594      2.6e-14      2.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  18:05:49  -13.324127     0.000000   -13.324127      5.0e-01      5.0e-03
iter:   2  18:05:56  -13.324129     0.000000   -13.324129      9.3e-13      2.4e-03
iter:   3  18:05:59  -13.324129     0.000000   -13.324129      2.5e-12      7.9e-04
iter:   4  18:06:03  -13.324129     0.000000   -13.324129      4.0e-13      1.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  18:06:06  -13.324497     0.000000   -13.324497      5.0e-01      4.0e-03
iter:   2  18:06:13  -13.324499     0.000000   -13.324499      1.8e-12      1.8e-03
iter:   3  18:06:17  -13.324499     0.000000   -13.324499      1.4e-12      6.3e-04
iter:   4  18:06:20  -13.324499     0.000000   -13.324499      4.3e-12      7.7e-05
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  18:06:23  -13.324742     0.000000   -13.324742      1.3e-12      2.5e-03
iter:   2  18:06:30  -13.324743     0.000000   -13.324743      3.5e-12      1.1e-03
iter:   3  18:06:34  -13.324743     0.000000   -13.324743      1.3e-12      3.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  18:06:37  -13.324898     0.000000   -13.324898      8.1e-13      1.8e-03
iter:   2  18:06:44  -13.324899     0.000000   -13.324899      1.1e-12      8.5e-04
iter:   3  18:06:48  -13.324899     0.000000   -13.324899      1.3e-12      2.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  18:06:51  -13.325001     0.000000   -13.325001      1.7e-12      1.3e-03
iter:   2  18:06:58  -13.325001     0.000000   -13.325001      5.0e-13      6.2e-04
iter:   3  18:07:01  -13.325001     0.000000   -13.325001      2.2e-12      7.3e-05
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  18:07:04  -13.325069     0.000000   -13.325069      6.2e-13      8.9e-04
iter:   2  18:07:12  -13.325069     0.000000   -13.325069      4.4e-13      4.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:07:15  -13.325114     0.000000   -13.325114      1.9e-13      6.5e-04
iter:   2  18:07:22  -13.325114     0.000000   -13.325114      7.6e-13      3.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:07:25  -13.325143     0.000000   -13.325143      3.2e-12      5.2e-04
iter:   2  18:07:32  -13.325143     0.000000   -13.325143      2.2e-12      2.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:07:35  -13.325163     0.000000   -13.325163      1.0e-12      5.6e-04
iter:   2  18:07:42  -13.325163     0.000000   -13.325163      2.0e-12      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:07:45  -13.325178     0.000000   -13.325178      2.5e-12      6.0e-04
iter:   2  18:07:53  -13.325178     0.000000   -13.325178      8.8e-13      2.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:07:56  -13.325188     0.000000   -13.325188      4.5e-12      6.0e-04
iter:   2  18:08:03  -13.325188     0.000000   -13.325188      2.8e-13      2.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:08:09  -13.325200     0.000000   -13.325200      3.1e-12      5.6e-04
iter:   2  18:08:16  -13.325200     0.000000   -13.325200      7.4e-13      1.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:08:43  -13.325211     0.000000   -13.325211      5.6e-13      5.7e-04
iter:   2  18:08:50  -13.325211     0.000000   -13.325211      1.7e-12      3.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:08:56  -13.325211     0.000000   -13.325211      2.6e-12      5.4e-04
iter:   2  18:09:03  -13.325211     0.000000   -13.325211      1.2e-13      3.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:09:09  -13.325211     0.000000   -13.325211      4.9e-13      5.3e-04
iter:   2  18:09:16  -13.325211     0.000000   -13.325211      8.8e-12      3.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:09:22  -13.325211     0.000000   -13.325211      9.3e-13      5.3e-04
iter:   2  18:09:30  -13.325211     0.000000   -13.325211      7.4e-13      3.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:09:36  -13.325211     0.000000   -13.325211      1.4e-12      5.4e-04
iter:   2  18:09:43  -13.325211     0.000000   -13.325211      2.3e-12      3.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:09:49  -13.325211     0.000000   -13.325211      1.5e-12      5.5e-04
iter:   2  18:09:56  -13.325211     0.000000   -13.325211      1.7e-12      3.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:10:02  -13.325211     0.000000   -13.325211      4.3e-13      6.5e-04
iter:   2  18:10:09  -13.325211     0.000000   -13.325211      3.2e-12      4.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:10:15  -13.325211     0.000000   -13.325211      1.7e-12      1.3e-03
iter:   2  18:10:22  -13.325211     0.000000   -13.325211      1.0e-12      8.6e-04
iter:   3  18:10:26  -13.325211     0.000000   -13.325211      1.1e-12      2.8e-05
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  18:10:29  -13.325211     0.000000   -13.325211      1.2e-12      5.1e-04
iter:   2  18:10:36  -13.325211     0.000000   -13.325211      8.6e-13      3.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  18:10:39  -13.325212     0.000000   -13.325212      1.9e-12      1.6e-03
iter:   2  18:10:47  -13.325211     0.000000   -13.325211      1.6e-12      1.1e-03
iter:   3  18:10:50  -13.325211     0.000000   -13.325211      1.4e-12      4.4e-05
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  18:10:53  -13.325211     0.000000   -13.325211      2.5e-13      7.6e-04
iter:   2  18:11:01  -13.325211     0.000000   -13.325211      1.1e-12      5.1e-04
iter:   3  18:11:04  -13.325211     0.000000   -13.325211      2.2e-12      3.3e-05
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  18:12:33  -13.325364     0.000000   -13.325364      5.0e-01      1.5e-01
iter:   2  18:12:39  -13.323007     0.000000   -13.323007      5.0e-01      7.5e-02
iter:   3  18:12:42  -13.322294     0.000000   -13.322294      5.0e-01      3.7e-03
iter:   4  18:12:46  -13.322303     0.000000   -13.322303      5.1e-13      2.5e-03
iter:   5  18:12:50  -13.322310     0.000000   -13.322310      0.0e+00      6.7e-04
iter:   6  18:12:54  -13.322310     0.000000   -13.322310      0.0e+00      3.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:12
Memory usage: 1.77 GiB
Date: Thu Jul 13 18:12:54 2023
