Error message

Posted by Eduard on June 05, 2009 at 10:20:27:

Dear all,

I have a problem when trying to compute the scf of a singulet state.

Here you have the scf iterations:

SCF iterations: Energy and convergence statistics

Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm
in Sec.
1 -12619.81826691 -36569.46246214 14326.64004252 0.00E+00 0.19E+00* 0.33E+01* 0.43E+02 0.21E+04 NoneDa 1040.
2 -12526.43595048 -36761.64131335 14612.20121015 0.93E+02* 0.19E+00* 0.67E+00* 0.82E+02 0.21E+04 Damp 2216.
3 -12533.74356113 -36009.72504547 13852.97733163 -0.73E+01* 0.96E-01* 0.11E+01* 0.96E+02 0.21E+04 Damp 1536.
4 -12441.95381662 -36991.67453637 14926.71656704 0.92E+02* 0.90E-01* 0.65E+00* 0.48E+02 0.22E+04 Damp 1237.
5 -12668.61736904 -36443.91284609 14152.29132433 -0.23E+03* 0.32E+00* 0.13E+01* 0.50E+02 0.21E+04 Damp 884.
6 -11502.72033241 -37518.83678508 16393.11229996 0.12E+04* 0.20E+00* 0.56E+00* 0.15E+03 0.22E+04 Damp 1026.
7 -12552.03242528 -36824.73721341 14649.70063541 -0.10E+04* 0.18E+00* 0.41E+00* 0.41E+02 0.21E+04 Damp 922.
8 -12710.42711998 -36483.82328278 14150.39201009 -0.16E+03* 0.73E+00* 0.55E+00* 0.31E+02 0.21E+04 Damp 848.
9 -12701.81404494 -36766.53744869 14441.71925104 0.86E+01* 0.32E+00* 0.32E+00* 0.33E+02 0.21E+04 Damp 819.
10 -12713.41377956 -36628.65737515 14292.23944288 -0.12E+02* 0.22E+00* 0.42E+00* 0.29E+02 0.21E+04 Damp 813.
11 -12710.70736653 -36615.06418892 14281.35266968 0.27E+01* 0.81E-01* 0.97E-01* 0.29E+02 0.21E+04 Damp 852.
12 -12714.38299039 -36586.63750226 14249.25035915 -0.37E+01* 0.65E-01* 0.88E-01* 0.29E+02 0.21E+04 Damp 1637.
13 -12714.42128421 -36594.35222295 14256.92678602 -0.38E-01* 0.33E-01* 0.83E-01* 0.29E+02 0.21E+04 Damp 1598.

Fermi aufbau procedure completed!
nOcc= 200

14 -12714.45397686 -36592.19091473 14254.73278515 -0.33E-01* 0.23E-01* 0.44E-01* 0.29E+02 0.21E+04 Damp 1430.
15 -12714.45469846 -36588.89818036 14251.43932919 -0.72E-03* 0.11E-01* 0.22E-01* 0.29E+02 0.21E+04 Damp 1432.
16 -12714.46314816 -36592.53436056 14255.06705969 -0.84E-02* 0.78E-02* 0.79E-02* 0.29E+02 0.21E+04 Damp 1427.
--- Stop Module: scf at Fri Jun 5 05:51:00 2009 /rc=174 (Unknown) ---
Non-zero return code - check program input/output

And the message error:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
scf.exe 00000000004457D5 Unknown Unknown Unknown
scf.exe 0000000000430101 Unknown Unknown Unknown
scf.exe 000000000041B804 Unknown Unknown Unknown
scf.exe 000000000040AF36 Unknown Unknown Unknown
scf.exe 000000000040381E Unknown Unknown Unknown
scf.exe 00000000004036C8 Unknown Unknown Unknown
scf.exe 000000000040366A Unknown Unknown Unknown
libc.so.6 00002B3A9202A4CA Unknown Unknown Unknown
scf.exe 00000000004035AA Unknown Unknown Unknown
--- Stop Module: scf at Fri Jun 5 05:51:00 2009 /rc=174 (Unknown) ---

What is it about? Is it a problem of disk?

A lot of thanks

Eduard

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Comments:
: Dear all, : I have a problem when trying to compute the scf of a singulet state. : Here you have the scf iterations: : SCF iterations: Energy and convergence statistics : Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time : Energy Energy Energy Change Delta Norm : in Sec. : 1 -12619.81826691 -36569.46246214 14326.64004252 0.00E+00 0.19E+00* 0.33E+01* 0.43E+02 0.21E+04 NoneDa 1040. : 2 -12526.43595048 -36761.64131335 14612.20121015 0.93E+02* 0.19E+00* 0.67E+00* 0.82E+02 0.21E+04 Damp 2216. : 3 -12533.74356113 -36009.72504547 13852.97733163 -0.73E+01* 0.96E-01* 0.11E+01* 0.96E+02 0.21E+04 Damp 1536. : 4 -12441.95381662 -36991.67453637 14926.71656704 0.92E+02* 0.90E-01* 0.65E+00* 0.48E+02 0.22E+04 Damp 1237. : 5 -12668.61736904 -36443.91284609 14152.29132433 -0.23E+03* 0.32E+00* 0.13E+01* 0.50E+02 0.21E+04 Damp 884. : 6 -11502.72033241 -37518.83678508 16393.11229996 0.12E+04* 0.20E+00* 0.56E+00* 0.15E+03 0.22E+04 Damp 1026. : 7 -12552.03242528 -36824.73721341 14649.70063541 -0.10E+04* 0.18E+00* 0.41E+00* 0.41E+02 0.21E+04 Damp 922. : 8 -12710.42711998 -36483.82328278 14150.39201009 -0.16E+03* 0.73E+00* 0.55E+00* 0.31E+02 0.21E+04 Damp 848. : 9 -12701.81404494 -36766.53744869 14441.71925104 0.86E+01* 0.32E+00* 0.32E+00* 0.33E+02 0.21E+04 Damp 819. : 10 -12713.41377956 -36628.65737515 14292.23944288 -0.12E+02* 0.22E+00* 0.42E+00* 0.29E+02 0.21E+04 Damp 813. : 11 -12710.70736653 -36615.06418892 14281.35266968 0.27E+01* 0.81E-01* 0.97E-01* 0.29E+02 0.21E+04 Damp 852. : 12 -12714.38299039 -36586.63750226 14249.25035915 -0.37E+01* 0.65E-01* 0.88E-01* 0.29E+02 0.21E+04 Damp 1637. : 13 -12714.42128421 -36594.35222295 14256.92678602 -0.38E-01* 0.33E-01* 0.83E-01* 0.29E+02 0.21E+04 Damp 1598. : Fermi aufbau procedure completed! : nOcc= 200 : 14 -12714.45397686 -36592.19091473 14254.73278515 -0.33E-01* 0.23E-01* 0.44E-01* 0.29E+02 0.21E+04 Damp 1430. : 15 -12714.45469846 -36588.89818036 14251.43932919 -0.72E-03* 0.11E-01* 0.22E-01* 0.29E+02 0.21E+04 Damp 1432. : 16 -12714.46314816 -36592.53436056 14255.06705969 -0.84E-02* 0.78E-02* 0.79E-02* 0.29E+02 0.21E+04 Damp 1427. : --- Stop Module: scf at Fri Jun 5 05:51:00 2009 /rc=174 (Unknown) --- : Non-zero return code - check program input/output : And the message error: : forrtl: severe (174): SIGSEGV, segmentation fault occurred : Image PC Routine Line Source : scf.exe 00000000004457D5 Unknown Unknown Unknown : scf.exe 0000000000430101 Unknown Unknown Unknown : scf.exe 000000000041B804 Unknown Unknown Unknown : scf.exe 000000000040AF36 Unknown Unknown Unknown : scf.exe 000000000040381E Unknown Unknown Unknown : scf.exe 00000000004036C8 Unknown Unknown Unknown : scf.exe 000000000040366A Unknown Unknown Unknown : libc.so.6 00002B3A9202A4CA Unknown Unknown Unknown : scf.exe 00000000004035AA Unknown Unknown Unknown : --- Stop Module: scf at Fri Jun 5 05:51:00 2009 /rc=174 (Unknown) --- : What is it about? Is it a problem of disk? : A lot of thanks : Eduard

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