[molpro-user] spin orbit error and compile error.
Amit Sharma
greifsw at gmail.com
Fri Jan 15 21:54:57 CET 2016
I think the error was coming because I was doing 'lsint' with ECP. If I
remove that command then spin-orbit works fine with ECP MWB.
Amit
On Mon, Jan 11, 2016 at 4:58 PM, Gerald Knizia <
knizia at theochem.uni-stuttgart.de> wrote:
> Dear Amit,
>
> Regarding the SO error:
> note that statements like "basis=def2-TZVP" and "basis=dhf-TZVP" do not
> only select the basis set, but also its associated effective core
> potential (in this case the older ECPxxMWB for the def2 variant and the
> newer and better(tm) ECPxxMDF for the dhf variant; In fact, this is the
> main reason for the existence of the dhf basis sets---some of MDF ECPs
> were not yet available while Weigend made the def2 sets, so Weigend made
> the dhf ones as an update).
>
> My guess is that in this case the MDF ECP has also ECP parameters for
> the spin-orbit interaction assigned, and the MWB ECP does not. This can
> be checked by looking into pseudo.libmol. While the error message could
> certainly be more helpful, it does not necessarily mean that there is a
> problem in the program.
>
> Regarding the compilation error: Have not seen that before. Sorry, no
> idea.
>
> Best wishes,
> Gerald
>
>
>
> On Sun, 2016-01-10 at 12:46 -0500, Amit Sharma wrote:
> > When running spin-orbit calculation for an atom I get the following
> > error for a particular basis set (def2-TZVP).
> >
> > READM: TRYING TO READ BEYOND RECORD BOUNDARY:
> >
> > RECORD 5551.4 EXTENSION= 1 OFFSET= 0. ADDRESS=
> > 4096. LEN= 243 LENREST= 24
> >
> >
> > Records on file 4
> >
> >
> > IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT
> > PREV PARENT MPP_STATE
> >
> > 1 5551 4096. 219. df 0
> > 0 0 0
> >
> > 2 7771 4315. 438. df 0
> > 0 0 0
> >
> > 3 5552 4753. 219. df 0
> > 0 0 0
> >
> > 4 7772 4972. 438. df 0
> > 0 0 0
> >
> > 5 5553 5410. 219. df 0
> > 0 0 0
> >
> > 6 7773 5629. 438. df 0
> > 0 0 0
> >
> >
> >
> > GLOBAL ERROR fehler on processor 0
> >
> >
> > This error does not appear with dhf-TZVP basis. partial output
> > attached.
> >
> >
> > My thought was that this is a bug so I tried to install the latest
> > 2012 version (2012.1 patch level 32) but during compilation I get the
> > following error.
> >
> >
> >
> > Rebuilding neci/depend
> >
> > make[3]: Entering directory
> > `/usr/local/molpro2012.1.32/Molpro/src/neci'
> >
> > $(FC) -c $(FFLAGS) $(F90FLAGS) -O3 proc_ptrs.F90
> >
> > f951: internal compiler error: in gfc_typenode_for_spec, at
> > fortran/trans-types.c:907
> >
> > Please submit a full bug report,
> >
> > with preprocessed source if appropriate.
> >
> > See <http://bugzilla.redhat.com/bugzilla> for instructions.
> >
> > make[3]: *** [proc_ptrs.o] Error 1
> >
> > make[3]: Target `targets' not remade because of errors.
> >
> > make[3]: Leaving directory
> > `/usr/local/molpro2012.1.32/Molpro/src/neci'
> >
> > make[2]: *** [default] Error 2
> >
> > make[2]: Leaving directory
> > `/usr/local/molpro2012.1.32/Molpro/src/neci'
> >
> > make[1]: *** [neci] Error 2
> >
> > make[1]: Leaving directory `/usr/local/molpro2012.1.32/Molpro/src'
> >
> > make: *** [src] Error 2
> >
> >
> > Can anyone please point to what I might be doing wrong in the
> > spin-orbit calculation and how do I fix the compile error.
> >
> > Thanks
> >
> > Amit
> >
> >
> > --------------------------------- output
> >
> >
> > Using customized tuning parameters: mindgm=7; mindgv=24; mindgc=1;
> > mindgr=1; noblas=0; minvec=7
> >
> > default implementation of scratch files=df
> >
> >
> > ***,Rb
> >
> >
> > !memory,5,M;
> >
> > gprint,orbitals,civector
> >
> >
> > !gthresh,energy=1.d-8,coeff=1.d-8;
> >
> >
> > geometry={Rb};
> >
> >
> >
> > !basis=sto-3g
> >
> >
> > !basis=dhf-TZVP
> >
> > basis=def2-TZVP
> >
> >
> > {hf; occ,2,1,1,0,1,0,0,0; wf,9,1,1}
> >
> >
> > {multi;
> >
> > occ,2,2,2,0,2,0,0,0;
> >
> > frozen,0,0,0,0,0,0,0,0;
> >
> > closed,0,0,0,0,0,0,0,0;
> >
> > wf,9,1,1,state,1
> >
> > wf,9,2,1,state,1
> >
> > wf,9,3,1,state,1
> >
> > wf,9,5,1,state,1
> >
> > }
> >
> >
> >
> > ! ci with no-excitations to save casscf orbitals
> >
> > {ci;wf,9,1,1; noexc; save, 3011.1}
> >
> > {ci;wf,9,2,1; noexc; save, 3021.1}
> >
> > {ci;wf,9,3,1; noexc; save, 3031.1}
> >
> > {ci;wf,9,5,1; noexc; save, 3051.1}
> >
> >
> > {ci;wf,9,1,1; save, 4011.1}
> >
> > {ci;wf,9,2,1; save, 4021.1}
> >
> > {ci;wf,9,3,1; save, 4031.1}
> >
> > {ci;wf,9,5,1; save, 4051.1}
> >
> >
> > lsint
> >
> >
> >
> > ! determine so matrix
> >
> >
> > !{ci;
> > hlsmat,ls,3011.1,3021.1,3031.1,3051.1; option,matel=1;print,hls=0}
> >
> > {ci; hlsmat,ls,4011.1,4021.1,4031.1,4051.1;
> > option,matel=1;print,hls=0}
> >
> >
> >
> > Variables initialized (778), CPU time= 0.01 sec
> >
> > Commands initialized (547), CPU time= 0.01 sec, 516 directives.
> >
> > Default parameters read. Elapsed time= 0.06 sec
> >
> >
> >
> >
> >
> > ------------------------------------- spin orbit calculation
> >
> > 1PROGRAM * CI (Multireference internally contracted CI) Authors:
> > H.-J. Werner, P.J. Knowles, 1987
> >
> >
> >
> > ******************************
> >
> > *** Spin-orbit calculation ***
> >
> > ******************************
> >
> >
> >
> > Spin-orbit matrix elements
> >
> > ==========================
> >
> >
> > Preparing effective Fock matrices
> >
> > Total X Y Z Fock matrices evaluated: 3 3 3
> >
> >
> > Wavefunction restored from record 4011.1 Symmetry=1 S= 0.5
> > NSTATE=1
> >
> > Wavefunction restored from record 4021.1 Symmetry=2 S= 0.5
> > NSTATE=1
> >
> > Wavefunction restored from record 4031.1 Symmetry=3 S= 0.5
> > NSTATE=1
> >
> > Wavefunction restored from record 4051.1 Symmetry=5 S= 0.5
> > NSTATE=1
> >
> >
> > Bra-wavefunction restored from record 4031.1
> >
> > Ket-wavefunction restored from record 4051.1
> >
> >
> >
> > Symmetry of spin-orbit operator: 7
> >
> > Symmetry of bra wavefunction: 3 S= 0.5 MS=-0.5
> >
> > Symmetry of ket wavefunction: 5 S= 0.5 MS= 0.5
> >
> >
> > READM: TRYING TO READ BEYOND RECORD BOUNDARY:
> >
> > RECORD 5551.4 EXTENSION= 1 OFFSET= 0. ADDRESS=
> > 4096. LEN= 243 LENREST= 24
> >
> >
> > Records on file 4
> >
> >
> > IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT
> > PREV PARENT MPP_STATE
> >
> > 1 5551 4096. 219. df 0
> > 0 0 0
> >
> > 2 7771 4315. 438. df 0
> > 0 0 0
> >
> > 3 5552 4753. 219. df 0
> > 0 0 0
> >
> > 4 7772 4972. 438. df 0
> > 0 0 0
> >
> > 5 5553 5410. 219. df 0
> > 0 0 0
> >
> > 6 7773 5629. 438. df 0
> > 0 0 0
> >
> >
> >
> > packet_write_wait: Connection to 130.108.150.21: Broken pipe
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
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