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

User:   aes38@compute-83
Date:   Fri Jul 14 16:20:28 2023
Arch:   x86_64
Pid:    1979855
CWD:    /users/home/aes38/Rydberg/new/water/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  16:20:37   -4.676451     0.000000    -4.676451      5.0e-01      3.4e+00
iter:   2  16:21:38   -5.167262     0.000000    -5.167262      5.0e-01      1.7e+00
iter:   3  16:22:05   -5.214619     0.000000    -5.214619      5.0e-01      5.5e-01
iter:   4  16:22:50   -5.238224     0.000000    -5.238224      5.0e-01      3.0e-01
iter:   5  16:23:18   -5.241374     0.000000    -5.241374      5.0e-01      2.0e-01
iter:   6  16:23:44   -5.243553     0.000000    -5.243553      5.0e-01      1.1e-01
iter:   7  16:24:12   -5.243887     0.000000    -5.243887      5.0e-01      6.8e-02
iter:   8  16:24:40   -5.244039     0.000000    -5.244039      5.0e-01      1.8e-02
iter:   9  16:25:06   -5.244045     0.000000    -5.244045      5.0e-01      1.8e-02
iter:  10  16:25:34   -5.244069     0.000000    -5.244069      4.4e-15      3.0e-03
iter:  11  16:26:00   -5.244068     0.000000    -5.244068      5.0e-01      6.5e-03
iter:  12  16:26:28   -5.244071     0.000000    -5.244071      1.9e-14      1.1e-03
iter:  13  16:26:55   -5.244071     0.000000    -5.244071      1.4e-14      7.3e-04
iter:  14  16:27:23   -5.244071     0.000000    -5.244071      1.1e-14      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:46
iter:   1  16:27:40   -6.672851     0.000000    -6.672851      5.0e-01      4.5e-01
iter:   2  16:28:43   -6.679230     0.000000    -6.679230      5.0e-01      2.4e-01
iter:   3  16:29:09   -6.683239     0.000000    -6.683239      5.0e-01      4.1e-02
iter:   4  16:29:36   -6.683213     0.000000    -6.683213      5.0e-01      3.4e-02
iter:   5  16:30:03   -6.683489     0.000000    -6.683489      5.0e-01      8.7e-03
iter:   6  16:30:30   -6.683488     0.000000    -6.683488      5.0e-01      1.2e-02
iter:   7  16:30:57   -6.683499     0.000000    -6.683499      2.4e-14      1.7e-03
iter:   8  16:31:24   -6.683499     0.000000    -6.683499      2.6e-14      1.3e-03
iter:   9  16:31:50   -6.683499     0.000000    -6.683499      1.3e-14      3.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:29
iter:   1  16:32:11   -7.090531     0.000000    -7.090531      5.0e-01      3.8e-01
iter:   2  16:33:11   -7.095356     0.000000    -7.095356      5.0e-01      1.5e-01
iter:   3  16:33:37   -7.097190     0.000000    -7.097190      5.0e-01      2.5e-02
iter:   4  16:34:03   -7.097197     0.000000    -7.097197      5.0e-01      2.1e-02
iter:   5  16:34:29   -7.097299     0.000000    -7.097299      5.0e-01      5.5e-03
iter:   6  16:34:55   -7.097299     0.000000    -7.097299      5.0e-01      6.1e-03
iter:   7  16:35:22   -7.097302     0.000000    -7.097302      1.1e-14      6.9e-04
iter:   8  16:35:48   -7.097302     0.000000    -7.097302      2.5e-14      6.7e-04
iter:   9  16:36:15   -7.097303     0.000000    -7.097303      1.2e-14      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:29
iter:   1  16:36:38   -7.155341     0.000000    -7.155341      5.0e-01      8.3e-02
iter:   2  16:37:31   -7.155553     0.000000    -7.155553      5.0e-01      2.4e-02
iter:   3  16:37:56   -7.155595     0.000000    -7.155595      9.3e-15      2.9e-03
iter:   4  16:38:23   -7.155595     0.000000    -7.155595      5.7e-14      2.0e-03
iter:   5  16:38:49   -7.155596     0.000000    -7.155596      3.3e-14      5.1e-04
iter:   6  16:39:15   -7.155596     0.000000    -7.155596      1.2e-14      3.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:19
iter:   1  16:39:38   -7.195474     0.000000    -7.195474      5.0e-01      6.5e-02
iter:   2  16:40:32   -7.195663     0.000000    -7.195663      5.0e-01      1.9e-02
iter:   3  16:40:59   -7.195713     0.000000    -7.195713      5.0e-01      6.7e-03
iter:   4  16:41:26   -7.195717     0.000000    -7.195717      5.0e-01      5.7e-03
iter:   5  16:41:54   -7.195721     0.000000    -7.195721      4.5e-14      8.8e-04
iter:   6  16:42:20   -7.195722     0.000000    -7.195722      1.6e-14      9.9e-04
iter:   7  16:42:47   -7.195722     0.000000    -7.195722      1.7e-14      1.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:22
iter:   1  16:43:12   -7.187221     0.000000    -7.187221      5.0e-01      2.0e-02
iter:   2  16:43:55   -7.187287     0.000000    -7.187287      5.0e-01      2.0e-02
iter:   3  16:44:21   -7.187415     0.000000    -7.187415      4.0e-14      5.1e-03
iter:   4  16:44:47   -7.187416     0.000000    -7.187416      2.0e-14      3.8e-03
iter:   5  16:45:14   -7.187422     0.000000    -7.187422      4.2e-14      6.0e-04
iter:   6  16:45:40   -7.187422     0.000000    -7.187422      1.8e-14      6.7e-04
iter:   7  16:46:05   -7.187422     0.000000    -7.187422      2.7e-14      9.3e-05
INNER LOOP FINISHED.

Total number of e/g calls:21
iter:   1  16:46:30   -7.220268     0.000000    -7.220268      5.0e-01      1.2e-02
iter:   2  16:47:13   -7.220273     0.000000    -7.220273      5.0e-01      6.9e-03
iter:   3  16:47:39   -7.220287     0.000000    -7.220287      2.3e-14      1.6e-03
iter:   4  16:48:04   -7.220287     0.000000    -7.220287      3.5e-14      1.4e-03
iter:   5  16:48:30   -7.220288     0.000000    -7.220288      6.1e-15      1.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:15
iter:   1  16:48:54   -7.227064     0.000000    -7.227064      5.0e-01      7.1e-03
iter:   2  16:49:45   -7.227068     0.000000    -7.227068      3.4e-14      2.0e-03
iter:   3  16:50:10   -7.227070     0.000000    -7.227070      2.9e-14      1.0e-03
iter:   4  16:50:35   -7.227070     0.000000    -7.227070      2.5e-14      5.8e-04
iter:   5  16:51:00   -7.227070     0.000000    -7.227070      3.2e-14      1.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:16
iter:   1  16:51:23   -7.226765     0.000000    -7.226765      2.1e-14      3.5e-03
iter:   2  16:52:13   -7.226766     0.000000    -7.226766      2.4e-14      1.5e-03
iter:   3  16:52:40   -7.226767     0.000000    -7.226767      3.6e-14      4.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:10
iter:   1  16:53:03   -7.228939     0.000000    -7.228939      3.3e-14      1.6e-03
iter:   2  16:53:54   -7.228939     0.000000    -7.228939      2.2e-14      1.0e-03
iter:   3  16:54:19   -7.228939     0.000000    -7.228939      3.6e-14      2.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:10
iter:   1  16:54:43   -7.228986     0.000000    -7.228986      1.6e-14      7.8e-04
iter:   2  16:55:33   -7.228986     0.000000    -7.228986      3.5e-14      1.0e-03
iter:   3  16:55:59   -7.228986     0.000000    -7.228986      2.5e-14      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:10
iter:   1  16:56:23   -7.228869     0.000000    -7.228869      2.7e-14      3.0e-03
iter:   2  16:57:14   -7.228869     0.000000    -7.228869      1.6e-14      1.1e-03
iter:   3  16:57:40   -7.228870     0.000000    -7.228870      1.9e-14      4.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:10
iter:   1  16:58:04   -7.226874     0.000000    -7.226874      5.7e-14      2.1e-03
iter:   2  16:58:55   -7.226874     0.000000    -7.226874      3.5e-14      1.1e-03
iter:   3  16:59:21   -7.226874     0.000000    -7.226874      3.0e-14      3.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:10
iter:   1  16:59:46   -7.229159     0.000000    -7.229159      1.5e-14      7.1e-04
iter:   2  17:00:37   -7.229159     0.000000    -7.229159      3.7e-14      5.1e-04
iter:   3  17:01:03   -7.229159     0.000000    -7.229159      3.1e-14      9.6e-05
INNER LOOP FINISHED.

Total number of e/g calls:10
iter:   1  17:02:14   -7.229175     0.000000    -7.229175      4.1e-14      5.6e-04
iter:   2  17:03:04   -7.229175     0.000000    -7.229175      4.5e-14      5.2e-04
iter:   3  17:03:30   -7.229175     0.000000    -7.229175      2.6e-14      1.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:10
Memory usage: 3.01 GiB
Date: Fri Jul 14 17:25:04 2023
