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User:   aes38@compute-87
Date:   Fri Jul 14 16:20:22 2023
Arch:   x86_64
Pid:    655078
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

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iter: 1880  14:05:41   -1.811059     0.000000    -1.811059      5.0e-01      1.6e-01
iter: 1881  14:06:09   -1.811574     0.000000    -1.811574      5.0e-01      1.3e-01
iter: 1882  14:06:38   -1.812673     0.000000    -1.812673      5.0e-01      1.7e-01
iter: 1883  14:07:07   -1.809424     0.000000    -1.809424      5.0e-01      1.5e-01
iter: 1884  14:07:35   -1.811511     0.000000    -1.811511      5.0e-01      1.8e-01
iter: 1885  14:08:04   -1.809200     0.000000    -1.809200      5.0e-01      1.8e-01
iter: 1886  14:08:33   -1.809985     0.000000    -1.809985      5.0e-01      2.0e-01
iter: 1887  14:09:01   -1.810651     0.000000    -1.810651      5.0e-01      1.4e-01
iter: 1888  14:09:30   -1.810630     0.000000    -1.810630      5.0e-01      1.6e-01
iter: 1889  14:09:59   -1.808638     0.000000    -1.808638      5.0e-01      1.4e-01
iter: 1890  14:10:27   -1.809936     0.000000    -1.809936      5.0e-01      1.6e-01
iter: 1891  14:10:56   -1.812838     0.000000    -1.812838      5.0e-01      1.8e-01
iter: 1892  14:11:25   -1.810047     0.000000    -1.810047      5.0e-01      1.5e-01
iter: 1893  14:11:54   -1.806888     0.000000    -1.806888      5.0e-01      1.7e-01
iter: 1894  14:12:22   -1.808614     0.000000    -1.808614      5.0e-01      1.6e-01
iter: 1895  14:12:51   -1.813114     0.000000    -1.813114      5.0e-01      1.5e-01
iter: 1896  14:13:20   -1.807871     0.000000    -1.807871      5.0e-01      1.4e-01
iter: 1897  14:13:48   -1.808437     0.000000    -1.808437      5.0e-01      1.6e-01
iter: 1898  14:14:17   -1.809949     0.000000    -1.809949      5.0e-01      1.5e-01
iter: 1899  14:14:46   -1.813234     0.000000    -1.813234      5.0e-01      1.7e-01
iter: 1900  14:15:14   -1.805740     0.000000    -1.805740      5.0e-01      1.9e-01
iter: 1901  14:15:43   -1.808279     0.000000    -1.808279      5.0e-01      1.5e-01
iter: 1902  14:16:12   -1.809791     0.000000    -1.809791      5.0e-01      1.5e-01
iter: 1903  14:16:40   -1.812499     0.000000    -1.812499      5.0e-01      1.3e-01
iter: 1904  14:17:09   -1.806189     0.000000    -1.806189      5.0e-01      1.6e-01
iter: 1905  14:17:38   -1.810511     0.000000    -1.810511      5.0e-01      1.8e-01
iter: 1906  14:18:07   -1.809910     0.000000    -1.809910      5.0e-01      1.8e-01
iter: 1907  14:18:35   -1.810582     0.000000    -1.810582      5.0e-01      1.4e-01
iter: 1908  14:19:04   -1.804424     0.000000    -1.804424      5.0e-01      1.8e-01
iter: 1909  14:19:33   -1.810526     0.000000    -1.810526      5.0e-01      1.6e-01
iter: 1910  14:20:01   -1.810625     0.000000    -1.810625      5.0e-01      1.7e-01
iter: 1911  14:20:34   -1.810841     0.000000    -1.810841      5.0e-01      1.4e-01
iter: 1912  14:21:03   -1.808165     0.000000    -1.808165      5.0e-01      1.4e-01
iter: 1913  14:21:31   -1.810453     0.000000    -1.810453      5.0e-01      1.9e-01
iter: 1914  14:22:00   -1.809802     0.000000    -1.809802      5.0e-01      1.9e-01
iter: 1915  14:22:29   -1.809099     0.000000    -1.809099      5.0e-01      1.6e-01
iter: 1916  14:22:58   -1.808081     0.000000    -1.808081      5.0e-01      1.3e-01
iter: 1917  14:23:26   -1.810315     0.000000    -1.810315      5.0e-01      1.6e-01
iter: 1918  14:23:55   -1.811654     0.000000    -1.811654      5.0e-01      1.9e-01
iter: 1919  14:24:24   -1.810341     0.000000    -1.810341      5.0e-01      1.8e-01
iter: 1920  14:24:52   -1.809859     0.000000    -1.809859      5.0e-01      1.6e-01
iter: 1921  14:25:21   -1.807179     0.000000    -1.807179      5.0e-01      1.8e-01
iter: 1922  14:25:50   -1.811227     0.000000    -1.811227      5.0e-01      1.8e-01
iter: 1923  14:26:19   -1.810158     0.000000    -1.810158      5.0e-01      1.7e-01
iter: 1924  14:26:47   -1.810626     0.000000    -1.810626      5.0e-01      1.4e-01
iter: 1925  14:27:16   -1.808133     0.000000    -1.808133      5.0e-01      1.5e-01
iter: 1926  14:27:45   -1.814035     0.000000    -1.814035      5.0e-01      1.8e-01
iter: 1927  14:28:26   -1.810725     0.000000    -1.810725      5.0e-01      1.9e-01
iter: 1928  14:28:54   -1.809260     0.000000    -1.809260      5.0e-01      1.8e-01
iter: 1929  14:29:35   -1.803914     0.000000    -1.803914      5.0e-01      1.7e-01
iter: 1930  14:30:04   -1.813580     0.000000    -1.813580      5.0e-01      1.6e-01
iter: 1931  14:30:33   -1.810715     0.000000    -1.810715      5.0e-01      1.7e-01
iter: 1932  14:31:01   -1.810796     0.000000    -1.810796      5.0e-01      1.4e-01
iter: 1933  14:31:30   -1.808480     0.000000    -1.808480      5.0e-01      1.5e-01
iter: 1934  14:31:59   -1.815689     0.000000    -1.815689      5.0e-01      1.8e-01
iter: 1935  14:32:27   -1.809201     0.000000    -1.809201      5.0e-01      1.7e-01
iter: 1936  14:32:56   -1.808924     0.000000    -1.808924      5.0e-01      1.8e-01
iter: 1937  14:33:25   -1.805963     0.000000    -1.805963      5.0e-01      1.6e-01
iter: 1938  14:33:53   -1.814992     0.000000    -1.814992      5.0e-01      1.5e-01
iter: 1939  14:34:22   -1.809023     0.000000    -1.809023      5.0e-01      1.5e-01
iter: 1940  14:34:51   -1.811237     0.000000    -1.811237      5.0e-01      1.5e-01
iter: 1941  14:35:20   -1.811388     0.000000    -1.811388      5.0e-01      1.6e-01
iter: 1942  14:35:48   -1.813899     0.000000    -1.813899      5.0e-01      1.7e-01
iter: 1943  14:36:17   -1.806621     0.000000    -1.806621      5.0e-01      1.5e-01
iter: 1944  14:36:46   -1.811028     0.000000    -1.811028      5.0e-01      1.7e-01
iter: 1945  14:37:14   -1.811307     0.000000    -1.811307      5.0e-01      1.4e-01
iter: 1946  14:37:43   -1.812951     0.000000    -1.812951      5.0e-01      1.4e-01
iter: 1947  14:38:12   -1.807080     0.000000    -1.807080      5.0e-01      1.6e-01
iter: 1948  14:38:40   -1.813425     0.000000    -1.813425      5.0e-01      1.9e-01
iter: 1949  14:39:09   -1.813035     0.000000    -1.813035      5.0e-01      1.8e-01
iter: 1950  14:39:38   -1.809588     0.000000    -1.809588      5.0e-01      1.8e-01
iter: 1951  14:40:06   -1.805649     0.000000    -1.805649      5.0e-01      1.7e-01
iter: 1952  14:40:35   -1.813054     0.000000    -1.813054      5.0e-01      1.9e-01
iter: 1953  14:41:04   -1.813328     0.000000    -1.813328      5.0e-01      1.4e-01
iter: 1954  14:41:32   -1.809189     0.000000    -1.809189      5.0e-01      1.5e-01
iter: 1955  14:42:01   -1.808483     0.000000    -1.808483      5.0e-01      1.7e-01
iter: 1956  14:42:30   -1.815009     0.000000    -1.815009      5.0e-01      1.8e-01
iter: 1957  14:42:58   -1.811103     0.000000    -1.811103      5.0e-01      1.9e-01
iter: 1958  14:43:27   -1.804699     0.000000    -1.804699      5.0e-01      1.8e-01
iter: 1959  14:43:56   -1.807881     0.000000    -1.807881      5.0e-01      1.7e-01
iter: 1960  14:44:24   -1.814309     0.000000    -1.814309      5.0e-01      1.5e-01
iter: 1961  14:44:53   -1.811690     0.000000    -1.811690      5.0e-01      1.4e-01
iter: 1962  14:45:22   -1.807492     0.000000    -1.807492      5.0e-01      1.6e-01
iter: 1963  14:45:51   -1.811688     0.000000    -1.811688      5.0e-01      1.4e-01
iter: 1964  14:46:19   -1.813591     0.000000    -1.813591      5.0e-01      1.7e-01
iter: 1965  14:46:48   -1.807128     0.000000    -1.807128      5.0e-01      1.8e-01
iter: 1966  14:47:17   -1.803579     0.000000    -1.803579      5.0e-01      2.0e-01
iter: 1967  14:47:45   -1.811520     0.000000    -1.811520      5.0e-01      1.3e-01
iter: 1968  14:48:14   -1.814460     0.000000    -1.814460      5.0e-01      1.3e-01
iter: 1969  14:48:43   -1.808937     0.000000    -1.808937      5.0e-01      1.4e-01
iter: 1970  14:49:11   -1.809615     0.000000    -1.809615      5.0e-01      1.8e-01
iter: 1971  14:49:40   -1.812842     0.000000    -1.812842      5.0e-01      1.4e-01
iter: 1972  14:50:09   -1.812049     0.000000    -1.812049      5.0e-01      1.6e-01
iter: 1973  14:50:37   -1.807051     0.000000    -1.807051      5.0e-01      1.5e-01
iter: 1974  14:51:06   -1.809727     0.000000    -1.809727      5.0e-01      1.6e-01
iter: 1975  14:51:35   -1.811836     0.000000    -1.811836      5.0e-01      1.6e-01
iter: 1976  14:52:03   -1.813001     0.000000    -1.813001      5.0e-01      1.5e-01
iter: 1977  14:52:32   -1.808512     0.000000    -1.808512      5.0e-01      1.5e-01
iter: 1978  14:53:01   -1.812736     0.000000    -1.812736      5.0e-01      1.6e-01
iter: 1979  14:53:30   -1.809350     0.000000    -1.809350      5.0e-01      1.8e-01
iter: 1980  14:53:58   -1.811850     0.000000    -1.811850      5.0e-01      1.5e-01
iter: 1981  14:54:27   -1.810070     0.000000    -1.810070      5.0e-01      1.6e-01
iter: 1982  14:54:56   -1.812806     0.000000    -1.812806      5.0e-01      1.6e-01
iter: 1983  14:55:24   -1.808461     0.000000    -1.808461      5.0e-01      1.7e-01
iter: 1984  14:55:53   -1.813054     0.000000    -1.813054      5.0e-01      1.4e-01
iter: 1985  14:56:22   -1.810131     0.000000    -1.810131      5.0e-01      1.7e-01
iter: 1986  14:56:50   -1.813034     0.000000    -1.813034      5.0e-01      1.6e-01
iter: 1987  14:57:19   -1.805955     0.000000    -1.805955      5.0e-01      1.6e-01
iter: 1988  14:57:48   -1.812656     0.000000    -1.812656      5.0e-01      1.5e-01
iter: 1989  14:58:16   -1.811525     0.000000    -1.811525      5.0e-01      1.7e-01
iter: 1990  14:58:45   -1.813183     0.000000    -1.813183      5.0e-01      1.5e-01
iter: 1991  14:59:14   -1.807553     0.000000    -1.807553      5.0e-01      1.4e-01
iter: 1992  14:59:43   -1.813905     0.000000    -1.813905      5.0e-01      1.4e-01
iter: 1993  15:00:11   -1.810443     0.000000    -1.810443      5.0e-01      1.7e-01
iter: 1994  15:00:40   -1.813344     0.000000    -1.813344      5.0e-01      1.6e-01
iter: 1995  15:01:09   -1.808215     0.000000    -1.808215      5.0e-01      1.4e-01
iter: 1996  15:01:37   -1.813505     0.000000    -1.813505      5.0e-01      1.6e-01
iter: 1997  15:02:06   -1.810255     0.000000    -1.810255      5.0e-01      1.8e-01
iter: 1998  15:02:35   -1.813851     0.000000    -1.813851      5.0e-01      1.5e-01
iter: 1999  15:03:03   -1.810559     0.000000    -1.810559      5.0e-01      1.2e-01
iter: 2000  15:03:32   -1.812315     0.000000    -1.812315      5.0e-01      1.4e-01
iter: 2001  15:04:01   -1.809326     0.000000    -1.809326      5.0e-01      1.7e-01
iter: 2002  15:04:29   -1.815138     0.000000    -1.815138      5.0e-01      1.7e-01
iter: 2003  15:04:58   -1.812666     0.000000    -1.812666      5.0e-01      1.5e-01
iter: 2004  15:05:27   -1.809900     0.000000    -1.809900      5.0e-01      1.5e-01
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iter: 2008  15:07:34   -1.808387     0.000000    -1.808387      5.0e-01      1.5e-01
iter: 2009  15:08:02   -1.809128     0.000000    -1.809128      5.0e-01      1.6e-01
iter: 2010  15:08:31   -1.816086     0.000000    -1.816086      5.0e-01      1.7e-01
iter: 2011  15:09:00   -1.812959     0.000000    -1.812959      5.0e-01      1.6e-01
iter: 2012  15:09:29   -1.807442     0.000000    -1.807442      5.0e-01      1.5e-01
iter: 2013  15:09:57   -1.809355     0.000000    -1.809355      5.0e-01      1.4e-01
iter: 2014  15:10:26   -1.815235     0.000000    -1.815235      5.0e-01      1.4e-01
iter: 2015  15:10:55   -1.812265     0.000000    -1.812265      5.0e-01      1.6e-01
iter: 2016  15:11:23   -1.809721     0.000000    -1.809721      5.0e-01      1.8e-01
iter: 2017  15:11:52   -1.810627     0.000000    -1.810627      5.0e-01      1.8e-01
iter: 2018  15:12:21   -1.813579     0.000000    -1.813579      5.0e-01      1.9e-01
iter: 2019  15:12:49   -1.812109     0.000000    -1.812109      5.0e-01      1.5e-01
iter: 2020  15:13:18   -1.810973     0.000000    -1.810973      5.0e-01      1.7e-01
iter: 2021  15:13:47   -1.810038     0.000000    -1.810038      5.0e-01      1.7e-01
iter: 2022  15:14:15   -1.811860     0.000000    -1.811860      5.0e-01      1.7e-01
iter: 2023  15:14:44   -1.812050     0.000000    -1.812050      5.0e-01      1.6e-01
iter: 2024  15:15:13   -1.814490     0.000000    -1.814490      5.0e-01      1.8e-01
iter: 2025  15:15:41   -1.808839     0.000000    -1.808839      5.0e-01      2.2e-01
iter: 2026  15:16:10   -1.808016     0.000000    -1.808016      5.0e-01      2.1e-01
iter: 2027  15:16:39   -1.811977     0.000000    -1.811977      5.0e-01      1.5e-01
iter: 2028  15:17:07   -1.814264     0.000000    -1.814264      5.0e-01      1.5e-01
iter: 2029  15:17:36   -1.807782     0.000000    -1.807782      5.0e-01      1.9e-01
iter: 2030  15:18:05   -1.807823     0.000000    -1.807823      5.0e-01      1.6e-01
iter: 2031  15:18:34   -1.812575     0.000000    -1.812575      5.0e-01      1.7e-01
iter: 2032  15:19:02   -1.815055     0.000000    -1.815055      5.0e-01      1.7e-01
iter: 2033  15:19:31   -1.805821     0.000000    -1.805821      5.0e-01      2.0e-01
iter: 2034  15:20:00   -1.806586     0.000000    -1.806586      5.0e-01      1.6e-01
iter: 2035  15:20:28   -1.812812     0.000000    -1.812812      5.0e-01      1.4e-01
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iter: 2037  15:21:26   -1.807315     0.000000    -1.807315      5.0e-01      1.4e-01
iter: 2038  15:21:54   -1.806921     0.000000    -1.806921      5.0e-01      1.7e-01
iter: 2039  15:22:23   -1.811731     0.000000    -1.811731      5.0e-01      1.6e-01
iter: 2040  15:22:52   -1.810822     0.000000    -1.810822      5.0e-01      2.3e-01
iter: 2041  15:23:20   -1.807712     0.000000    -1.807712      5.0e-01      1.3e-01
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