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

User:   aes38@compute-63
Date:   Mon Jul 17 12:55:07 2023
Arch:   x86_64
Pid:    2139407
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd/thirdext
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  12:55:26   -1.167040     0.000000    -1.167040      5.0e-01      3.9e+00
iter:   2  13:07:50   -1.782156     0.000000    -1.782156      5.0e-01      1.3e+00
iter:   3  13:11:57   -1.779441     0.000000    -1.779441      5.0e-01      1.5e+00
iter:   4  13:14:54   -1.798585     0.000000    -1.798585      5.0e-01      9.3e-01
iter:   5  13:18:25   -1.805531     0.000000    -1.805531      5.0e-01      8.4e-01
iter:   6  13:21:58   -1.816306     0.000000    -1.816306      5.0e-01      1.7e-01
iter:   7  13:24:55   -1.820461     0.000000    -1.820461      5.0e-01      5.0e-01
iter:   8  13:28:27   -1.814898     0.000000    -1.814898      5.0e-01      1.4e-01
iter:   9  13:31:41   -1.810891     0.000000    -1.810891      5.0e-01      4.8e-01
iter:  10  13:35:32   -1.813141     0.000000    -1.813141      5.0e-01      3.8e-01
iter:  11  13:39:04   -1.793618     0.000000    -1.793618      5.0e-01      1.4e+00
iter:  12  13:41:59   -1.817554     0.000000    -1.817554      5.0e-01      1.2e-01
iter:  13  13:44:57   -1.814267     0.000000    -1.814267      5.0e-01      7.9e-01
iter:  14  13:48:11   -1.815147     0.000000    -1.815147      5.0e-01      1.5e-01
iter:  15  13:51:29   -1.815467     0.000000    -1.815467      5.0e-01      3.5e-01
iter:  16  13:55:02   -1.815664     0.000000    -1.815664      5.0e-01      1.2e-01
iter:  17  13:57:59   -1.815486     0.000000    -1.815486      5.0e-01      1.2e-01
iter:  18  14:00:57   -1.816070     0.000000    -1.816070      5.0e-01      7.1e-02
iter:  19  14:03:20   -1.813706     0.000000    -1.813706      5.0e-01      3.5e-01
iter:  20  14:06:52   -1.816512     0.000000    -1.816512      5.0e-01      8.0e-02
iter:  21  14:10:25   -1.817993     0.000000    -1.817993      5.0e-01      3.0e-01
iter:  22  14:13:59   -1.815661     0.000000    -1.815661      5.0e-01      1.3e-01
iter:  23  14:17:14   -1.816340     0.000000    -1.816340      5.0e-01      3.6e-01
iter:  24  14:20:28   -1.815602     0.000000    -1.815602      5.0e-01      1.2e-01
iter:  25  14:23:27   -1.813473     0.000000    -1.813473      5.0e-01      3.4e-01
iter:  26  14:26:36   -1.815775     0.000000    -1.815775      5.0e-01      1.2e-01
iter:  27  14:29:11   -1.813598     0.000000    -1.813598      5.0e-01      4.5e-01
iter:  28  14:32:34   -1.815964     0.000000    -1.815964      5.0e-01      8.4e-02
iter:  29  14:35:25   -1.814205     0.000000    -1.814205      5.0e-01      4.8e-01
iter:  30  14:38:31   -1.815252     0.000000    -1.815252      5.0e-01      2.0e-01
iter:  31  14:41:38   -1.815367     0.000000    -1.815367      5.0e-01      2.9e-01
iter:  32  14:44:42   -1.815605     0.000000    -1.815605      5.0e-01      2.2e-01
iter:  33  14:47:09   -1.810518     0.000000    -1.810518      5.0e-01      6.4e-01
iter:  34  14:50:06   -1.815050     0.000000    -1.815050      5.0e-01      2.7e-01
iter:  35  14:52:48   -1.812839     0.000000    -1.812839      5.0e-01      3.6e-01
iter:  36  14:55:29   -1.815603     0.000000    -1.815603      5.0e-01      3.9e-01
iter:  37  14:58:10   -1.816121     0.000000    -1.816121      5.0e-01      1.9e-01
iter:  38  15:00:52   -1.814134     0.000000    -1.814134      5.0e-01      4.0e-01
iter:  39  15:03:47   -1.811126     0.000000    -1.811126      5.0e-01      5.5e-01
iter:  40  15:06:16   -1.814093     0.000000    -1.814093      5.0e-01      3.6e-01
iter:  41  15:08:45   -1.814969     0.000000    -1.814969      5.0e-01      1.1e-01
iter:  42  15:11:38   -1.816503     0.000000    -1.816503      5.0e-01      3.0e-01
iter:  43  15:14:18   -1.814156     0.000000    -1.814156      5.0e-01      1.7e-01
iter:  44  15:17:12   -1.813868     0.000000    -1.813868      5.0e-01      4.0e-01
iter:  45  15:19:51   -1.812792     0.000000    -1.812792      5.0e-01      4.0e-01
iter:  46  15:22:19   -1.811489     0.000000    -1.811489      5.0e-01      6.7e-01
iter:  47  15:24:33   -1.814648     0.000000    -1.814648      5.0e-01      4.6e-01
iter:  48  15:27:01   -1.813305     0.000000    -1.813305      5.0e-01      2.5e-01
iter:  49  15:29:56   -1.814757     0.000000    -1.814757      5.0e-01      3.0e-01
iter:  50  15:32:36   -1.814726     0.000000    -1.814726      5.0e-01      1.5e-01
iter:  51  15:35:29   -1.816347     0.000000    -1.816347      5.0e-01      4.4e-01
iter:  52  15:37:59   -1.812459     0.000000    -1.812459      5.0e-01      5.2e-01
iter:  53  15:40:51   -1.806426     0.000000    -1.806426      5.0e-01      7.9e-01
iter:  54  15:43:45   -1.807557     0.000000    -1.807557      5.0e-01      8.4e-01
iter:  55  15:46:28   -1.814329     0.000000    -1.814329      5.0e-01      2.9e-01
iter:  56  15:49:09   -1.816748     0.000000    -1.816748      5.0e-01      8.6e-02
iter:  57  15:51:50   -1.813205     0.000000    -1.813205      5.0e-01      2.3e-01
iter:  58  15:54:31   -1.815756     0.000000    -1.815756      5.0e-01      5.5e-02
iter:  59  15:56:58   -1.815246     0.000000    -1.815246      5.0e-01      2.7e-01
iter:  60  15:59:54   -1.816031     0.000000    -1.816031      5.0e-01      3.0e-02
iter:  61  16:02:22   -1.817470     0.000000    -1.817470      5.0e-01      1.1e-01
iter:  62  16:05:05   -1.815855     0.000000    -1.815855      5.0e-01      5.5e-02
iter:  63  16:07:32   -1.815769     0.000000    -1.815769      5.0e-01      1.0e-01
iter:  64  16:09:19   -1.815894     0.000000    -1.815894      1.5e-14      5.2e-03
iter:  65  16:10:12   -1.815858     0.000000    -1.815858      5.0e-01      3.8e-02
iter:  66  16:11:32   -1.815895     0.000000    -1.815895      5.0e-01      8.8e-03
iter:  67  16:12:52   -1.815924     0.000000    -1.815924      5.0e-01      2.2e-02
iter:  68  16:14:39   -1.815884     0.000000    -1.815884      5.0e-01      1.8e-02
iter:  69  16:15:34   -1.815520     0.000000    -1.815520      5.0e-01      5.9e-02
iter:  70  16:17:49   -1.815895     0.000000    -1.815895      5.0e-01      1.3e-02
iter:  71  16:20:03   -1.815848     0.000000    -1.815848      5.0e-01      6.7e-02
iter:  72  16:22:16   -1.815891     0.000000    -1.815891      5.0e-01      2.1e-02
iter:  73  16:24:01   -1.815907     0.000000    -1.815907      5.0e-01      4.8e-02
iter:  74  16:24:54   -1.815883     0.000000    -1.815883      5.0e-01      4.5e-02
iter:  75  16:26:15   -1.815629     0.000000    -1.815629      5.0e-01      1.4e-01
iter:  76  16:27:35   -1.815898     0.000000    -1.815898      5.0e-01      1.1e-02
iter:  77  16:28:55   -1.815792     0.000000    -1.815792      5.0e-01      1.4e-01
iter:  78  16:31:07   -1.815895     0.000000    -1.815895      5.0e-01      6.8e-03
iter:  79  16:32:53   -1.816443     0.000000    -1.816443      5.0e-01      5.6e-02
iter:  80  16:35:04   -1.815881     0.000000    -1.815881      5.0e-01      9.7e-03
iter:  81  16:36:52   -1.815783     0.000000    -1.815783      5.0e-01      1.7e-02
iter:  82  16:39:05   -1.815896     0.000000    -1.815896      1.3e-14      4.4e-03
iter:  83  16:40:53   -1.815891     0.000000    -1.815891      5.0e-01      3.8e-02
iter:  84  16:42:14   -1.815896     0.000000    -1.815896      5.0e-01      7.2e-03
iter:  85  16:43:34   -1.815903     0.000000    -1.815903      5.0e-01      1.5e-02
iter:  86  16:44:54   -1.815895     0.000000    -1.815895      5.0e-01      1.5e-02
iter:  87  16:45:48   -1.815877     0.000000    -1.815877      5.0e-01      4.2e-02
iter:  88  16:46:41   -1.815896     0.000000    -1.815896      3.7e-14      1.4e-03
iter:  89  16:47:35   -1.815896     0.000000    -1.815896      5.0e-01      1.7e-02
iter:  90  16:49:22   -1.815896     0.000000    -1.815896      3.5e-14      2.5e-03
iter:  91  16:50:16   -1.815919     0.000000    -1.815919      5.0e-01      1.2e-02
iter:  92  16:51:10   -1.815895     0.000000    -1.815895      9.4e-15      3.4e-03
iter:  93  16:52:56   -1.815885     0.000000    -1.815885      5.0e-01      8.2e-03
iter:  94  16:54:17   -1.815896     0.000000    -1.815896      1.0e-14      1.0e-03
iter:  95  16:55:11   -1.815896     0.000000    -1.815896      6.7e-15      1.9e-03
iter:  96  16:56:05   -1.815897     0.000000    -1.815897      1.3e-14      2.4e-03
iter:  97  16:57:25   -1.815898     0.000000    -1.815898      1.1e-14      5.2e-03
iter:  98  16:58:18   -1.815897     0.000000    -1.815897      1.2e-14      4.2e-03
iter:  99  16:59:13   -1.815897     0.000000    -1.815897      5.0e-01      1.3e-02
iter: 100  17:00:07   -1.815896     0.000000    -1.815896      1.1e-14      4.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:988
iter:   1  17:00:33   -3.521359     0.000000    -3.521359      5.0e-01      5.7e-01
iter:   2  17:05:43   -3.525921     0.000000    -3.525921      5.0e-01      3.0e-01
iter:   3  17:07:04   -3.530911     0.000000    -3.530911      5.0e-01      5.9e-02
iter:   4  17:08:26   -3.527843     0.000000    -3.527843      5.0e-01      2.3e-01
iter:   5  17:10:27   -3.530941     0.000000    -3.530941      5.0e-01      7.4e-02
iter:   6  17:12:14   -3.530216     0.000000    -3.530216      5.0e-01      7.4e-02
iter:   7  17:14:15   -3.531170     0.000000    -3.531170      5.0e-01      8.1e-02
iter:   8  17:15:36   -3.530059     0.000000    -3.530059      5.0e-01      8.6e-02
iter:   9  17:17:38   -3.531012     0.000000    -3.531012      5.0e-01      9.1e-02
iter:  10  17:19:38   -3.530695     0.000000    -3.530695      5.0e-01      1.6e-01
iter:  11  17:20:32   -3.529891     0.000000    -3.529891      5.0e-01      2.4e-01
iter:  12  17:21:26   -3.529772     0.000000    -3.529772      5.0e-01      3.3e-01
iter:  13  17:22:21   -3.531113     0.000000    -3.531113      5.0e-01      6.3e-02
iter:  14  17:23:41   -3.532582     0.000000    -3.532582      5.0e-01      1.3e-01
iter:  15  17:25:02   -3.530661     0.000000    -3.530661      5.0e-01      9.9e-02
iter:  16  17:26:22   -3.527876     0.000000    -3.527876      5.0e-01      5.6e-01
iter:  17  17:28:21   -3.531045     0.000000    -3.531045      5.0e-01      6.7e-02
iter:  18  17:30:07   -3.530106     0.000000    -3.530106      5.0e-01      2.2e-01
iter:  19  17:31:41   -3.531172     0.000000    -3.531172      5.0e-01      2.8e-02
iter:  20  17:33:28   -3.528758     0.000000    -3.528758      5.0e-01      3.6e-01
iter:  21  17:35:26   -3.531136     0.000000    -3.531136      2.2e-14      2.3e-03
iter:  22  17:37:12   -3.531108     0.000000    -3.531108      5.0e-01      2.2e-02
iter:  23  17:38:05   -3.531135     0.000000    -3.531135      1.5e-14      5.4e-03
iter:  24  17:38:58   -3.531110     0.000000    -3.531110      5.0e-01      9.7e-03
iter:  25  17:39:52   -3.531136     0.000000    -3.531136      4.4e-14      4.9e-03
iter:  26  17:41:11   -3.531122     0.000000    -3.531122      5.0e-01      2.3e-02
iter:  27  17:42:31   -3.531136     0.000000    -3.531136      5.0e-01      9.0e-03
iter:  28  17:43:25   -3.531148     0.000000    -3.531148      5.0e-01      2.0e-02
iter:  29  17:44:45   -3.531134     0.000000    -3.531134      5.0e-01      1.1e-02
iter:  30  17:45:38   -3.531130     0.000000    -3.531130      5.0e-01      2.2e-02
iter:  31  17:46:58   -3.531136     0.000000    -3.531136      8.5e-15      3.8e-04
INNER LOOP FINISHED.

Total number of e/g calls:209
iter:   1  17:47:31   -4.016416     0.000000    -4.016416      5.0e-01      5.4e-01
iter:   2  17:53:14   -4.020655     0.000000    -4.020655      5.0e-01      2.0e-01
iter:   3  17:54:33   -4.022995     0.000000    -4.022995      5.0e-01      3.8e-02
iter:   4  17:55:52   -4.019712     0.000000    -4.019712      5.0e-01      1.5e-01
iter:   5  17:58:03   -4.022426     0.000000    -4.022426      5.0e-01      4.4e-02
iter:   6  18:00:14   -4.022471     0.000000    -4.022471      5.0e-01      5.8e-02
iter:   7  18:01:45   -4.023405     0.000000    -4.023405      5.0e-01      4.0e-02
iter:   8  18:02:38   -4.025505     0.000000    -4.025505      5.0e-01      1.2e-01
iter:   9  18:03:58   -4.023328     0.000000    -4.023328      5.0e-01      3.8e-02
iter:  10  18:05:17   -4.023098     0.000000    -4.023098      5.0e-01      5.6e-02
iter:  11  18:06:36   -4.023213     0.000000    -4.023213      5.0e-01      8.4e-02
iter:  12  18:07:29   -4.019940     0.000000    -4.019940      5.0e-01      2.1e-01
iter:  13  18:09:26   -4.022990     0.000000    -4.022990      5.0e-01      1.6e-01
iter:  14  18:10:58   -4.020132     0.000000    -4.020132      5.0e-01      4.8e-01
iter:  15  18:12:18   -4.023353     0.000000    -4.023353      1.5e-14      4.5e-03
iter:  16  18:13:37   -4.023381     0.000000    -4.023381      5.0e-01      1.7e-02
iter:  17  18:14:30   -4.023350     0.000000    -4.023350      5.0e-01      8.5e-03
iter:  18  18:15:23   -4.023701     0.000000    -4.023701      5.0e-01      5.9e-02
iter:  19  18:16:16   -4.023344     0.000000    -4.023344      3.1e-13      2.3e-03
iter:  20  18:17:09   -4.022825     0.000000    -4.022825      5.0e-01      1.8e-02
iter:  21  18:19:07   -4.023352     0.000000    -4.023352      3.1e-13      6.0e-04
iter:  22  18:20:00   -4.023352     0.000000    -4.023352      5.0e-01      6.0e-03
iter:  23  18:21:20   -4.023352     0.000000    -4.023352      1.0e-13      5.5e-04
iter:  24  18:22:12   -4.023352     0.000000    -4.023352      6.5e-14      1.1e-03
iter:  25  18:23:05   -4.023352     0.000000    -4.023352      1.1e-13      8.5e-04
iter:  26  18:23:59   -4.023352     0.000000    -4.023352      6.6e-15      1.7e-03
iter:  27  18:24:52   -4.023352     0.000000    -4.023352      2.5e-13      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:171
iter:   1  18:25:26   -4.111472     0.000000    -4.111472      5.0e-01      1.8e-01
iter:   2  18:31:33   -4.111815     0.000000    -4.111815      5.0e-01      5.4e-02
iter:   3  18:33:33   -4.111709     0.000000    -4.111709      5.0e-01      2.8e-02
iter:   4  18:34:26   -4.109858     0.000000    -4.109858      5.0e-01      1.8e-01
iter:   5  18:36:13   -4.111729     0.000000    -4.111729      5.0e-01      5.0e-02
iter:   6  18:37:32   -4.105599     0.000000    -4.105599      5.0e-01      2.8e-01
iter:   7  18:39:32   -4.112663     0.000000    -4.112663      5.0e-01      7.6e-02
iter:   8  18:41:17   -4.112013     0.000000    -4.112013      5.0e-01      1.2e-01
iter:   9  18:43:29   -4.111361     0.000000    -4.111361      5.0e-01      5.3e-02
iter:  10  18:45:01   -4.111980     0.000000    -4.111980      5.0e-01      9.2e-02
iter:  11  18:46:58   -4.110643     0.000000    -4.110643      5.0e-01      1.1e-01
iter:  12  18:48:56   -4.113213     0.000000    -4.113213      5.0e-01      1.3e-01
iter:  13  18:50:41   -4.111813     0.000000    -4.111813      5.0e-01      8.0e-02
iter:  14  18:52:27   -4.108068     0.000000    -4.108068      5.0e-01      9.4e-02
iter:  15  18:54:01   -4.111361     0.000000    -4.111361      5.0e-01      1.3e-01
iter:  16  18:55:36   -4.107696     0.000000    -4.107696      5.0e-01      1.4e-01
iter:  17  18:57:10   -4.111260     0.000000    -4.111260      5.0e-01      2.3e-01
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