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

User:   aes38@compute-63
Date:   Mon Jul 17 13:02:27 2023
Arch:   x86_64
Pid:    2139441
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  13:02:46  -18.212083     0.000000   -18.212083      5.0e-01      5.1e+00
iter:   2  13:04:34  -18.764499     0.000000   -18.764499      5.0e-01      4.0e-01
iter:   3  13:06:30  -18.772716     0.000000   -18.772716      5.0e-01      5.4e-02
iter:   4  13:07:47  -18.772921     0.000000   -18.772921      1.4e-14      4.9e-03
iter:   5  13:08:26  -18.772923     0.000000   -18.772923      1.9e-14      8.6e-04
iter:   6  13:09:43  -18.772923     0.000000   -18.772923      1.4e-14      3.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:23
iter:   1  13:10:21  -18.939114     0.000000   -18.939114      5.0e-01      4.7e-01
iter:   2  13:11:58  -18.929746     0.000000   -18.929746      5.0e-01      7.5e-01
iter:   3  13:13:32  -18.946281     0.000000   -18.946281      1.8e-14      5.2e-03
iter:   4  13:15:28  -18.946284     0.000000   -18.946284      1.7e-14      1.5e-03
iter:   5  13:16:07  -18.946285     0.000000   -18.946285      1.7e-14      2.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:19
iter:   1  13:16:53  -19.071124     0.000000   -19.071124      5.0e-01      7.4e-01
iter:   2  13:18:27  -19.048600     0.000000   -19.048600      5.0e-01      1.2e+00
iter:   3  13:20:20  -19.088603     0.000000   -19.088603      5.0e-01      1.6e-02
iter:   4  13:21:53  -19.088625     0.000000   -19.088625      4.9e-14      2.7e-03
iter:   5  13:22:30  -19.088625     0.000000   -19.088625      2.2e-14      5.2e-04
iter:   6  13:23:45  -19.088625     0.000000   -19.088625      3.6e-14      2.6e-05
INNER LOOP FINISHED.

Total number of e/g calls:23
iter:   1  13:24:33  -19.096730     0.000000   -19.096730      5.0e-01      1.2e-01
iter:   2  13:25:44  -19.096330     0.000000   -19.096330      5.0e-01      1.6e-01
iter:   3  13:27:15  -19.097119     0.000000   -19.097119      1.0e-13      1.3e-03
iter:   4  13:28:27  -19.097119     0.000000   -19.097119      4.2e-14      4.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:14
iter:   1  13:29:16  -19.100874     0.000000   -19.100874      5.0e-01      1.5e-02
iter:   2  13:30:27  -19.100889     0.000000   -19.100889      5.0e-01      8.8e-03
iter:   3  13:31:03  -19.100890     0.000000   -19.100890      5.0e-01      8.8e-03
iter:   4  13:31:38  -19.100891     0.000000   -19.100891      3.0e-14      2.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  13:32:26  -19.101381     0.000000   -19.101381      5.0e-01      2.3e-02
iter:   2  13:33:38  -19.101369     0.000000   -19.101369      5.0e-01      2.9e-02
iter:   3  13:34:48  -19.101395     0.000000   -19.101395      5.2e-14      4.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  13:35:38  -19.101552     0.000000   -19.101552      5.0e-01      8.2e-03
iter:   2  13:36:49  -19.101552     0.000000   -19.101552      5.0e-01      8.9e-03
iter:   3  13:37:25  -19.101554     0.000000   -19.101554      2.1e-14      4.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  13:38:13  -19.100967     0.000000   -19.100967      2.1e-14      2.8e-03
iter:   2  13:39:25  -19.100968     0.000000   -19.100968      6.3e-14      1.7e-03
iter:   3  13:40:00  -19.100968     0.000000   -19.100968      2.0e-14      1.3e-03
iter:   4  13:40:36  -19.100968     0.000000   -19.100968      2.5e-14      7.5e-05
INNER LOOP FINISHED.

Total number of e/g calls:9
iter:   1  13:41:23  -19.101642     0.000000   -19.101642      3.7e-14      1.4e-03
iter:   2  13:42:35  -19.101642     0.000000   -19.101642      2.4e-14      1.6e-03
iter:   3  13:43:10  -19.101642     0.000000   -19.101642      3.5e-14      4.6e-05
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  13:43:58  -19.101648     0.000000   -19.101648      1.3e-14      6.2e-04
iter:   2  13:45:10  -19.101648     0.000000   -19.101648      4.6e-14      6.7e-04
iter:   3  13:45:46  -19.101648     0.000000   -19.101648      2.9e-14      2.6e-05
INNER LOOP FINISHED.

Total number of e/g calls:7
iter:   1  13:47:24  -19.101624     0.000000   -19.101624      3.3e-14      8.7e-04
iter:   2  13:48:36  -19.101624     0.000000   -19.101624      2.9e-14      1.3e-03
iter:   3  13:49:12  -19.101624     0.000000   -19.101624      7.8e-14      4.6e-05
INNER LOOP FINISHED.

Total number of e/g calls:7
Memory usage: 2.02 GiB
Date: Mon Jul 17 14:23:49 2023
