Molcas Forum

asan3

Member

Registered: 2022-09-28

Posts: 2

[SOLVED]The NSS Value was not found on RUNFILE (SINGLE_ANISO)

Dear OpenMOLCAS users,

I have run SCF followed by CASSCF, RASSI, and Single_Aniso to determine the CF splitting of Pc-Ln-POM (Pc=Phthalocyaninato, Ln=Lanthanide, POM=Polyoxometallate). However, the calculations ended with an error like the following message.

--- Start Module: single_aniso at Wed Sep 28 01:36:39 2022 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                           &SINGLE_ANISO

             launched 2 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 8.2 GB of memory, 1 thread?
                                         master pid: 25677
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

     restart_check: NO ERROR WAS LOCATED WHILE READING INPUT
     The NSS Value was not found on RUNFILE
     Please report a BUG.
--- Stop Module: single_aniso at Wed Sep 28 01:36:40 2022 /rc=_RC_INPUT_ERROR_ ---
*** files: xmldump
    saved to directory /media/azka/HDDX/MolWorks/PcDyMo5O13OMe4NO4-

.####################.
.# User input error #.
.####################.

    Timing: Wall=6202.98 User=13290.92 System=56.28

I have checked the input file, but did not find anything wrong.
Here is the input.

>> COPY $CurrDir/$Project.UnaOrb INPORB
&RASSCF &END
 Title = PcDyMo5O13OMe4NO4- A
 LumOrb
 nactel = 9 0 0
 Inactive = 146 140
 RAS2 = 3 4
 Spin = 6
 SYMM = 1
 CIROOT = 9 9 1
 OrbL = ALL
 ORBA = FULL
End of Input
>> COPY $Project.RasOrb $CurrDir/$Project.RasOrb.S6A
>> COPY $Project.RasOrb.1 $CurrDir/$Project.RasOrb.A1
>> COPY $Project.RasOrb.2 $CurrDir/$Project.RasOrb.A2
>> COPY $Project.RasOrb.3 $CurrDir/$Project.RasOrb.A3
>> COPY $Project.RasOrb.4 $CurrDir/$Project.RasOrb.A4
>> COPY $Project.RasOrb.5 $CurrDir/$Project.RasOrb.A5
>> COPY $Project.RasOrb.6 $CurrDir/$Project.RasOrb.A6
>> COPY $Project.RasOrb.7 $CurrDir/$Project.RasOrb.A7
>> COPY $Project.RasOrb.8 $CurrDir/$Project.RasOrb.A8
>> COPY $Project.RasOrb.9 $CurrDir/$Project.RasOrb.A9
>> COPY $Project.JobIph $CurrDir/$Project.A.S6.JobIph

&RASSCF &END
 Title = PcDyMo5O13OMe4NO4- B
 LumOrb
 nactel = 9 0 0
 Inactive = 146 140
 RAS2 = 3 4
 Spin = 6
 SYMM = 2
 CIROOT = 12 12 1
 OrbL = ALL
 ORBA = FULL
End of Input
>> COPY $Project.RasOrb $CurrDir/$Project.RasOrb.S6B
>> COPY $Project.RasOrb.1 $CurrDir/$Project.RasOrb.B1
>> COPY $Project.RasOrb.2 $CurrDir/$Project.RasOrb.B2
>> COPY $Project.RasOrb.3 $CurrDir/$Project.RasOrb.B3
>> COPY $Project.RasOrb.4 $CurrDir/$Project.RasOrb.B4
>> COPY $Project.RasOrb.5 $CurrDir/$Project.RasOrb.B5
>> COPY $Project.RasOrb.6 $CurrDir/$Project.RasOrb.B6
>> COPY $Project.RasOrb.7 $CurrDir/$Project.RasOrb.B7
>> COPY $Project.RasOrb.8 $CurrDir/$Project.RasOrb.B8
>> COPY $Project.RasOrb.9 $CurrDir/$Project.RasOrb.B9
>> COPY $Project.RasOrb.10 $CurrDir/$Project.RasOrb.B10
>> COPY $Project.RasOrb.11 $CurrDir/$Project.RasOrb.B11
>> COPY $Project.RasOrb.12 $CurrDir/$Project.RasOrb.B12
>> COPY $Project.JobIph $CurrDir/$Project.B.S6.JobIph


>> COPY $CurrDir/$Project.A.S6.JobIph JOB001
>> COPY $CurrDir/$Project.B.S6.JobIph JOB002

&RASSI  &END
 MEES
 PROP
 3
 'ANGMOM' 1
 'ANGMOM' 2
 'ANGMOM' 3
Nr of JobIph
 2 9 12
 1 2 3 4 5 6 7 8 9
 1 2 3 4 5 6 7 8 9 10 11 12

&SINGLE_ANISO
MLTP
20
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
TINT
0 300 301
HINT
0 7.0 8
TMAG
6 1.0 1.2 1.8 2.5 2.9 3.6

CRYS
Dy

Is there a way to solve this problem?

Thank you.

Regards,
Asan

Last edited by asan3 (2022-09-28 11:45:06)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,010

Re: [SOLVED]The NSS Value was not found on RUNFILE (SINGLE_ANISO)

Just guessing. NSS apparently means "number of spin states", so maybe you need to run RASSI with the Spin-Orbit keyword?

asan3

Member

Registered: 2022-09-28

Posts: 2

Re: [SOLVED]The NSS Value was not found on RUNFILE (SINGLE_ANISO)

Thank you Ignacio. It works.

--- Stop Module: single_aniso at Wed Sep 28 19:26:54 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: PcDyMo5O13OMe4NO4-.aniso PcDyMo5O13OMe4NO4-.old.aniso PcDyMo5O13OMe4NO4-.bin.aniso xmldump
    saved to directory /media/azka/HDDX/MolWorks/PcDyMo5O13OMe4NO4-
--- Module single_aniso spent 10 seconds ---

.##################.
.# Happy landing! #.
.##################.

    Timing: Wall=39.66 User=67.65 System=3.75