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#1 2020-01-07 14:25:37
- manna
- Member
- Registered: 2020-01-07
- Posts: 3
negative two-electron energy
Hi!
I am running the following input in Molcas 8.4. This ended with the error given below. However, it runs ok in 8.2 version. Can anybody tell me why it is happening.
Thanks a lot!
Input:
&gateway
coord
26
symmetry c2h
C -0.7098673062 0.0000000000 -0.0099588565
C 0.7098673062 0.0000000000 0.0099588565
C -1.4244750286 1.2350456232 0.0000000000
C -1.4244750286 -1.2350456232 0.0000000000
C 1.4244750286 1.2350456232 0.0000000000
C 1.4244750286 -1.2350456232 0.0000000000
C 0.6806380623 2.4573877291 0.0000000000
C 0.6806380623 -2.4573877291 0.0000000000
C -0.6806380623 2.4573877291 0.0000000000
C -0.6806380623 -2.4573877291 0.0000000000
C 3.5146209700 0.0000000000 0.0000000000
C -3.5146209700 0.0000000000 0.0000000000
C 2.8260247693 1.2087064394 0.0000000000
C 2.8260247693 -1.2087064394 0.0000000000
C -2.8260247693 1.2087064394 0.0000000000
C -2.8260247693 -1.2087064394 0.0000000000
H 3.3701766999 2.1468307418 0.0000000000
H 3.3701766999 -2.1468307418 0.0000000000
H -3.3701766999 2.1468307418 0.0000000000
H -3.3701766999 -2.1468307418 0.0000000000
H -1.2296200381 3.3928530167 0.0000000000
H -1.2296200381 -3.3928530167 0.0000000000
H 1.2296200381 3.3928530167 0.0000000000
H 1.2296200381 -3.3928530167 0.0000000000
H -4.5985518812 0.0000000000 0.0000000000
H 4.5985518812 0.0000000000 0.0000000000
Basis=cc-pVDZ
&SEWARD
&SCF &END
&RASSCF &END
Title
This is the test
Spin = 1
nactel = 12 0 0
symmetry = 1
inactive= 14 9 10 14
ras2 = 3 3 3 3
LumOrb
&MCPDFT
KSDFT=TPBEEnd of input
ERROR:
++ Convergence information
SCF iterations: Energy and convergence statistics
Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -610.288213190 -2722.846450180 1144.882156862 0.00E+00 0.24E+00* 0.18E+00* 0.14E+02 0.48E+03 None 1.
2 -611.682518691 -2756.165006301 1176.806407482 -0.14E+01* 0.13E+00* 0.64E-01* 0.83E+01 0.48E+03 EDIIS 1.
3 -611.782526748 -2744.382265849 1164.923658973 -0.10E+00* 0.10E+00* 0.23E-01* 0.25E+01 0.48E+03 EDIIS 1.
4 -611.797766538 -2750.479761653 1171.005914986 -0.15E-01* 0.46E-01* 0.13E-01* 0.86E+00 0.48E+03 EDIIS 1.
5 -611.808233555 -2747.690531415 1168.206217732 -0.10E-01* 0.53E-02* 0.46E-02* 0.28E+00 0.48E+03 c2DIIS 1.
6 -611.810341084 -2748.241550280 1168.755129068 -0.21E-02* 0.48E-02* 0.78E-03* 0.50E-01 0.48E+03 QNRc2DIIS 1.
7 -611.810373825 -2748.351966740 1168.865512786 -0.33E-04* 0.20E-02* 0.42E-03* 0.15E-01 0.48E+03 QNRc2DIIS 1.
8 -611.810383079 -2748.337998821 1168.851535614 -0.93E-05* 0.12E-02* 0.18E-03* 0.50E-02 0.48E+03 QNRc2DIIS 1.
9 -611.810382077 -2748.314912812 1168.828450606 0.10E-05* 0.38E-03* 0.82E-04 0.18E-02 0.48E+03 QNRc2DIIS 1.
10 -611.810438921 -2748.323891190 1168.837372141 -0.57E-04* 0.18E-03* 0.31E-04 0.57E-03 0.48E+03 QNRc2DIIS 1.
11 -611.809855023 -2748.325295648 1168.839360496 0.58E-03* 0.27E-03* 0.90E-04 0.69E-02 0.48E+03 QNRc2DIIS 1.
12 -611.811663346 -2748.326535687 1168.838792213 -0.18E-02* 0.27E-03* 0.21E-03* 0.17E-02 0.48E+03 QNRc2DIIS 1.
13 -611.811117305 -2748.324589897 1168.837392463 0.55E-03* 0.33E-04* 0.11E-03 0.54E-03 0.48E+03 QNRc2DIIS 1.
14 -611.811729866 -2748.324594847 1168.836784852 -0.61E-03* 0.17E-05 0.19E-03* 0.23E-02 0.48E+03 QNRc2DIIS 1.
15 -611.811903535 -2748.324602903 1168.836619240 -0.17E-03* 0.19E-04 0.25E-03* 0.12E-03 0.48E+03 QNRc2DIIS 1.
16 -611.824659716 -2748.324615322 1168.823875478 -0.13E-01* 0.28E-04* 0.20E-02* 0.19E-02 0.48E+03 QNRc2DIIS 1.
17 -611.813587713 -2748.324553254 1168.834885413 0.11E-01* 0.22E-03* 0.14E-02* 0.54E-02 0.48E+03 QNRc2DIIS 1.
18 -611.877964382 -2748.325072009 1168.771027499 -0.64E-01* 0.29E-03* 0.65E-02* 0.46E-03 0.48E+03 QNRc2DIIS 1.
19 -612.240575384 -2748.324454239 1168.407798726 -0.36E+00* 0.11E-03* 0.68E-01* 0.21E-02 0.48E+03 QNRc2DIIS 1.
20 -611.366675651 -2748.324157991 1169.281402211 0.87E+00* 0.31E-03* 0.59E-01* 0.21E-02 0.48E+03 QNRc2DIIS 1.
21 -605.258310180 -2748.324851346 1175.390461037 0.61E+01* 0.36E-03* 0.95E+00* 0.38E-01 0.49E+03 QNRc2DIIS 1.
22 -607.186036474 -2748.325565841 1173.463449238 -0.19E+01* 0.97E-03* 0.69E+00* 0.36E-01 0.48E+03 QNRc2DIIS 1.
23 -620.055606830 -2748.325602695 1160.593915737 -0.13E+02* 0.18E-02* 0.12E+01* 0.16E+00 0.48E+03 QNRc2DIIS 1.
24 -636.022581120 -2748.324715540 1144.626054292 -0.16E+02* 0.26E-02* 0.34E+01* 0.34E-01 0.47E+03 QNRc2DIIS 1.
25 -623.690275282 -2748.326541566 1156.960186155 0.12E+02* 0.83E-01* 0.16E+01* 0.19E+00 0.48E+03 QNRc2DIIS 1.
26 -1888.588467169 -2748.158676034 -108.105871263 -0.13E+04* 0.37E+00* 0.40E+03* 0.24E+02 0.19E+03 QNRc2DIIS 1.
###############################################################################
###############################################################################
### ###
### ###
### WfCtl_SCF: negative two-electron energy ###
### ###
### ###
###############################################################################
###############################################################################
Two-electron energy E2V= -1.0810587126D+02
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[795,1],6]
Exit code: 174
--------------------------------------------------------------------------
--- Stop Module: scf at Tue Jan 7 14:01:03 2020 /rc= _INTERNAL_ERROR_ ---
--- Module scf spent 27 seconds
Non-zero return code - check program input/output
--- Stop Module: auto at Tue Jan 7 14:01:04 2020 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 5 minutes and 18 secondsOffline
#2 2020-01-08 13:31:29
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,203
Re: negative two-electron energy
For what it's worth, I tried with the latest OpenMolcas and it works. I don't remember if there is any specific bug fix that could affect this. Does your compilation pass "pymolcas verify"?
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