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

User:   aes38@compute-63
Date:   Mon Jul 17 12:55:06 2023
Arch:   x86_64
Pid:    2139395
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  12:55:24   -4.663049     0.000000    -4.663049      5.0e-01      3.4e+00
iter:   2  12:56:50   -5.136278     0.000000    -5.136278      5.0e-01      1.9e+00
iter:   3  12:58:20   -5.213579     0.000000    -5.213579      5.0e-01      6.0e-01
iter:   4  12:59:33   -5.240096     0.000000    -5.240096      5.0e-01      2.4e-01
iter:   5  13:00:43   -5.243046     0.000000    -5.243046      5.0e-01      1.4e-01
iter:   6  13:01:19   -5.243485     0.000000    -5.243485      5.0e-01      8.9e-02
iter:   7  13:01:55   -5.243623     0.000000    -5.243623      5.0e-01      2.9e-02
iter:   8  13:02:30   -5.243643     0.000000    -5.243643      5.0e-01      1.0e-02
iter:   9  13:03:05   -5.243647     0.000000    -5.243647      3.7e-15      3.8e-03
iter:  10  13:03:41   -5.243648     0.000000    -5.243648      5.1e-15      2.2e-03
iter:  11  13:04:52   -5.243649     0.000000    -5.243649      5.4e-15      1.5e-03
iter:  12  13:05:27   -5.243649     0.000000    -5.243649      4.6e-15      5.7e-04
iter:  13  13:06:02   -5.243649     0.000000    -5.243649      2.4e-15      3.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:37
iter:   1  13:06:35   -6.672627     0.000000    -6.672627      5.0e-01      4.5e-01
iter:   2  13:08:21   -6.678701     0.000000    -6.678701      5.0e-01      2.4e-01
iter:   3  13:09:32   -6.682971     0.000000    -6.682971      5.0e-01      5.0e-02
iter:   4  13:10:25   -6.683064     0.000000    -6.683064      5.0e-01      4.0e-02
iter:   5  13:11:01   -6.683268     0.000000    -6.683268      5.0e-01      7.5e-03
iter:   6  13:11:37   -6.683269     0.000000    -6.683269      5.0e-01      5.7e-03
iter:   7  13:12:49   -6.683270     0.000000    -6.683270      6.3e-15      1.0e-03
iter:   8  13:13:24   -6.683270     0.000000    -6.683270      1.2e-14      9.0e-04
iter:   9  13:13:59   -6.683270     0.000000    -6.683270      1.1e-14      4.7e-05
INNER LOOP FINISHED.

Total number of e/g calls:26
iter:   1  13:14:41   -7.090363     0.000000    -7.090363      5.0e-01      3.8e-01
iter:   2  13:16:24   -7.095068     0.000000    -7.095068      5.0e-01      1.6e-01
iter:   3  13:17:32   -7.097002     0.000000    -7.097002      5.0e-01      3.5e-02
iter:   4  13:18:25   -7.097058     0.000000    -7.097058      5.0e-01      2.2e-02
iter:   5  13:19:00   -7.097136     0.000000    -7.097136      1.3e-14      3.5e-03
iter:   6  13:19:34   -7.097136     0.000000    -7.097136      3.9e-14      3.5e-03
iter:   7  13:20:43   -7.097137     0.000000    -7.097137      1.1e-14      4.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:22
iter:   1  13:21:25   -7.155207     0.000000    -7.155207      5.0e-01      8.3e-02
iter:   2  13:23:08   -7.155418     0.000000    -7.155418      5.0e-01      2.5e-02
iter:   3  13:23:41   -7.155460     0.000000    -7.155460      1.6e-14      3.1e-03
iter:   4  13:24:15   -7.155461     0.000000    -7.155461      2.4e-14      2.2e-03
iter:   5  13:24:49   -7.155461     0.000000    -7.155461      2.8e-14      4.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:13
iter:   1  13:25:32   -7.195302     0.000000    -7.195302      5.0e-01      7.4e-02
iter:   2  13:27:15   -7.195481     0.000000    -7.195481      5.0e-01      2.2e-02
iter:   3  13:27:50   -7.195539     0.000000    -7.195539      5.0e-01      8.1e-03
iter:   4  13:28:24   -7.195545     0.000000    -7.195545      5.0e-01      6.0e-03
iter:   5  13:28:59   -7.195547     0.000000    -7.195547      5.0e-15      7.4e-04
iter:   6  13:29:33   -7.195547     0.000000    -7.195547      4.0e-14      5.6e-04
iter:   7  13:30:07   -7.195547     0.000000    -7.195547      3.5e-14      6.6e-05
INNER LOOP FINISHED.

Total number of e/g calls:17
iter:   1  13:30:50   -7.176394     0.000000    -7.176394      5.0e-01      3.7e-02
iter:   2  13:32:33   -7.176423     0.000000    -7.176423      5.0e-01      4.2e-02
iter:   3  13:33:08   -7.176585     0.000000    -7.176585      3.8e-14      4.5e-03
iter:   4  13:33:42   -7.176586     0.000000    -7.176586      2.8e-14      1.9e-03
iter:   5  13:34:15   -7.176587     0.000000    -7.176587      1.8e-14      4.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:13
iter:   1  13:34:57   -7.204855     0.000000    -7.204855      5.0e-01      1.2e-02
iter:   2  13:36:37   -7.204857     0.000000    -7.204857      5.0e-01      1.2e-02
iter:   3  13:37:11   -7.204872     0.000000    -7.204872      4.1e-14      1.4e-03
iter:   4  13:37:44   -7.204872     0.000000    -7.204872      1.9e-14      1.0e-03
iter:   5  13:38:18   -7.204872     0.000000    -7.204872      2.8e-14      9.1e-05
INNER LOOP FINISHED.

Total number of e/g calls:13
iter:   1  13:38:59   -7.224855     0.000000    -7.224855      5.0e-01      7.8e-03
iter:   2  13:40:38   -7.224858     0.000000    -7.224858      1.8e-14      3.6e-03
iter:   3  13:41:10   -7.224860     0.000000    -7.224860      3.5e-14      1.2e-03
iter:   4  13:41:43   -7.224860     0.000000    -7.224860      2.0e-14      6.4e-04
iter:   5  13:42:16   -7.224860     0.000000    -7.224860      2.2e-14      7.2e-05
INNER LOOP FINISHED.

Total number of e/g calls:13
iter:   1  13:42:58   -7.228567     0.000000    -7.228567      7.5e-15      4.5e-03
iter:   2  13:44:35   -7.228567     0.000000    -7.228567      2.4e-14      2.1e-03
iter:   3  13:45:08   -7.228567     0.000000    -7.228567      1.6e-14      4.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  13:45:50   -7.228892     0.000000    -7.228892      1.5e-14      2.5e-03
iter:   2  13:47:28   -7.228892     0.000000    -7.228892      1.2e-14      1.5e-03
iter:   3  13:47:59   -7.228892     0.000000    -7.228892      2.0e-14      3.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  13:48:40   -7.228591     0.000000    -7.228591      8.0e-15      3.8e-03
iter:   2  13:50:18   -7.228592     0.000000    -7.228592      8.2e-15      2.2e-03
iter:   3  13:50:51   -7.228592     0.000000    -7.228592      2.9e-14      4.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  13:51:34   -7.228491     0.000000    -7.228491      2.0e-14      3.9e-03
iter:   2  13:53:12   -7.228491     0.000000    -7.228491      1.1e-14      1.4e-03
iter:   3  13:53:45   -7.228491     0.000000    -7.228491      2.8e-14      3.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  13:54:27   -7.229144     0.000000    -7.229144      1.8e-14      9.6e-04
iter:   2  13:56:05   -7.229144     0.000000    -7.229144      2.2e-14      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  13:56:47   -7.229172     0.000000    -7.229172      1.9e-14      5.1e-04
iter:   2  13:58:26   -7.229172     0.000000    -7.229172      1.4e-14      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  13:59:08   -7.229163     0.000000    -7.229163      8.6e-15      5.9e-04
iter:   2  14:00:45   -7.229163     0.000000    -7.229163      3.4e-14      3.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  14:01:26   -7.228787     0.000000    -7.228787      4.6e-14      1.6e-03
iter:   2  14:03:04   -7.228787     0.000000    -7.228787      2.8e-14      6.2e-04
iter:   3  14:03:37   -7.228787     0.000000    -7.228787      1.2e-14      1.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
Memory usage: 1.98 GiB
Date: Mon Jul 17 14:44:30 2023
