System is not too complex, less then 100 atoms.
Code: Select all
RMM: 119 0.211991629741E+06 -0.10567E+04 0.54105E+03 1016 0.322E+03 0.388E+02
RMM: 120 0.214390881078E+06 0.23993E+04 0.13157E+04 1016 0.176E+03
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
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3 F= 0.21438514E+06 E0= 0.21438514E+06 d E =0.625004E+05
BRION: g(F)= 0.268E+07 g(S)= 0.000E+00 retain N= 1 mean eig= 0.01
eig: 0.012
bond charge predicted
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| _ | |_) | | |__| | | |__| | _ |
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| |
| internal error in: nonlr.F at line: 582 |
| |
| REAL_OPTLAY: internal error (1) 4067298 4072050 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
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| _ ____ _ _ _____ _ |
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| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: nonlr.F at line: 582 |
| |
| REAL_OPTLAY: internal error (1) 4067298 4072050 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: nonlr.F at line: 582 |
| |
| REAL_OPTLAY: internal error (1) 4067298 4072050 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: nonlr.F at line: 582 |
| |
| REAL_OPTLAY: internal error (1) 4067298 4072050 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: nonlr.F at line: 582 |
| |
| REAL_OPTLAY: internal error (1) 4067298 4072050 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: nonlr.F at line: 582 |
| |
| REAL_OPTLAY: internal error (1) 4067298 4072050 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: nonlr.F at line: 582 |
| |
| REAL_OPTLAY: internal error (1) 4067298 4072050 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: nonlr.F at line: 582 |
| |
| REAL_OPTLAY: internal error (1) 4067298 4072050 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: nonlr.F at line: 582 |
| |
| REAL_OPTLAY: internal error (1) 4067298 4072050 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
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