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If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
This information really helps us during troubleshooting
- the way mrcc was invoked
- the way build.mrcc was invoked
- the output of build.mrcc
- compiler version (for example: ifort -V, gfortran -v)
- blas/lapack versions
- as well as gcc and glibc versions
This information really helps us during troubleshooting
Strange scf convergence between CCSDT and CCSD(T) scf for Iron
- bkwx97
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5 years 3 months ago #719
by bkwx97
Strange scf convergence between CCSDT and CCSD(T) scf for Iron was created by bkwx97
Dear developers
I am running a CCSD(T)/PVQZ and CCSDT/PVQZ computation on Fe. I'm experiencing something very odd wrt scf convergence. The CCSD(T)/PVQZ scf does not converge while the scf portion of CCSDT/PVQZ does. Does the hand coded CCSD code call a different scf solver? I'm attaching the inputs of the two. This has been ran on a binary of the Feb 2019 version.
occ=6,1,1,1,0,2,2,2/5,0,0,0,0,2,2,2
basis=cc-pvqz
calc=CCSD(T)
mult=5
mem=60000MB
scftol=9
scftype=uhf
scfmaxit=100
ccmaxit=100
geom=xyz
1
stuff
Fe 0.0000000000 0.0000000000 0.1040823614
occ=6,1,1,1,0,2,2,2/5,0,0,0,0,2,2,2
basis=cc-pvqz
calc=CCSDT
mult=5
mem=60000MB
scftol=9
scftype=uhf
scfmaxit=100
ccmaxit=100
geom=xyz
1
stuff
Fe 0.0000000000 0.0000000000 0.1040823614
I am running a CCSD(T)/PVQZ and CCSDT/PVQZ computation on Fe. I'm experiencing something very odd wrt scf convergence. The CCSD(T)/PVQZ scf does not converge while the scf portion of CCSDT/PVQZ does. Does the hand coded CCSD code call a different scf solver? I'm attaching the inputs of the two. This has been ran on a binary of the Feb 2019 version.
occ=6,1,1,1,0,2,2,2/5,0,0,0,0,2,2,2
basis=cc-pvqz
calc=CCSD(T)
mult=5
mem=60000MB
scftol=9
scftype=uhf
scfmaxit=100
ccmaxit=100
geom=xyz
1
stuff
Fe 0.0000000000 0.0000000000 0.1040823614
occ=6,1,1,1,0,2,2,2/5,0,0,0,0,2,2,2
basis=cc-pvqz
calc=CCSDT
mult=5
mem=60000MB
scftol=9
scftype=uhf
scfmaxit=100
ccmaxit=100
geom=xyz
1
stuff
Fe 0.0000000000 0.0000000000 0.1040823614
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- Nike
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5 years 3 months ago #720
by Nike
Replied by Nike on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
Hi bkxw97,
You can force the post-scf integrals to be the same in multiple runs, by using iface=cfour.
This tricks mrcc into thinking that the integrals are from cfour, so instead of doing another scf, it just reads the fort.55 file in the folder.
There's another way but it doesn't work for excited states, whereas this method works always.
With best wishes,
Nike
You can force the post-scf integrals to be the same in multiple runs, by using iface=cfour.
This tricks mrcc into thinking that the integrals are from cfour, so instead of doing another scf, it just reads the fort.55 file in the folder.
There's another way but it doesn't work for excited states, whereas this method works always.
With best wishes,
Nike
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- kallay
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- Mihaly Kallay
5 years 3 months ago #721
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
Sorry, I cannot reproduce this problem, the SCF converges in neither of the cases for me. You shouldn't use that tight convergence criterion, it converges with the default criterion. You can also use level shifting, which improves the convergence.
Best regards,
Mihaly Kallay
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- bkwx97
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5 years 3 months ago - 5 years 3 months ago #722
by bkwx97
Replied by bkwx97 on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
edit: fixed the issue
Attachments:
Last edit: 5 years 3 months ago by bkwx97. Reason: Adding attachement
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- kallay
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- Mihaly Kallay
5 years 3 months ago #723
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
For the Ni atom mult=3 should be set.
Best regards,
Mihaly Kallay
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- bkwx97
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5 years 2 months ago #725
by bkwx97
Replied by bkwx97 on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
I have had a V atom CCSD(T) computation fail with the following error
forrtl: severe (37): inconsistent record length, unit 908, file /tmp/local/welchbr2/29700288/fort.908
Image PC Routine Line Source
ovirt 0000000000F7860C Unknown Unknown Unknown
ovirt 00000000004A6940 Unknown Unknown Unknown
ovirt 0000000000482486 Unknown Unknown Unknown
ovirt 0000000000400336 Unknown Unknown Unknown
ovirt 0000000001014775 Unknown Unknown Unknown
ovirt 0000000000400229 Unknown Unknown Unknown
Input is the following
basis=cc-pvtz
calc=CCSD(T)
mult=6
occ=5,1,1,1,0,2,2,2/3,0,0,0,0,2,2,2
mem=4000MB
scftype=uhf
geom=xyz
1
UCCSD(T)/CC-PVQZ ENERGY=-967.63978739
V 0.0000000000 0.0000000000 0.00000000
forrtl: severe (37): inconsistent record length, unit 908, file /tmp/local/welchbr2/29700288/fort.908
Image PC Routine Line Source
ovirt 0000000000F7860C Unknown Unknown Unknown
ovirt 00000000004A6940 Unknown Unknown Unknown
ovirt 0000000000482486 Unknown Unknown Unknown
ovirt 0000000000400336 Unknown Unknown Unknown
ovirt 0000000001014775 Unknown Unknown Unknown
ovirt 0000000000400229 Unknown Unknown Unknown
Input is the following
basis=cc-pvtz
calc=CCSD(T)
mult=6
occ=5,1,1,1,0,2,2,2/3,0,0,0,0,2,2,2
mem=4000MB
scftype=uhf
geom=xyz
1
UCCSD(T)/CC-PVQZ ENERGY=-967.63978739
V 0.0000000000 0.0000000000 0.00000000
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