Alex Granovsky
gran@classic.chem.msu.su
your original input file is incorrect. I have attached fixed version.
Kind regards,
Alex Granovsky
On Fri Jun 9 '17 6:30pm, David Shobe wrote
------------------------------------------
>I'm still having trouble doing a spin-orbit calculation. This is for tin atom in 3P = 5s2 5p2 configuration. There should be 3P0, 3P1, and 3P2 states with *different* energies, but that is not what Firefly calculates.
>Regards, and thanks for any help,
>--David Shobe
>Input attached; last lines of output below.
> ------------------------
> GUGA-CI INTEGRAL SORTING
> ------------------------
> 30021 WORDS NEEDED TO SORT 29 GUGA INTEGRALS IN MEMORY
> 1000000 WORDS ARE AVAILABLE
> CHOOSING IN-MEMORY SORTING...
> IN CORE ALGORITHM SORTED 6 NON-ZERO 1E- INTEGRALS
> IN CORE ALGORITHM SORTED 9 NON-ZERO 2E- INTEGRALS
> ...... END OF INTEGRAL SORTING ......
> CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
> WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
> CPU UTILIZATION: STEP = 135.89° TOTAL = 96.75SCP> ------------------------- ---------------------------------------
> ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
> ------------------------- ---------------------------------------
> COMPUTING THE HAMILTONIAN FOR THE 3 CSF-S...
> 13 IS THE TOTAL NUMBER OF GENERATED LOOPS
> 13 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
> 0 WERE CREATED IMPLICITLY
> 7 IS THE TOTAL NUMBER OF PROCESSED LOOPS
> 7 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 7500 ELEMENTS.
> 0 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 7500 ELEMENTS.
> ...... END OF ENERGY MATRIX CALCULATION ......
> CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
> WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
> CPU UTILIZATION: STEP = 0.00° TOTAL = 96.49SCP> -----------------------------------------
> DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
> PROGRAM WRITTEN BY ALEX A. GRANOVSKY
> -----------------------------------------
> NUMBER OF STATES REQUESTED = 3
> MAX. NUMB. OF EXPAN. VEC = 30
> MAX. NUMB. IMPROVED STATES = 3
> MAX. NUMB. OF ITERATIONS = 50
> CONVERGENCE CRITERION = 1.0E-05
> CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
> NUMBER OF WORDS AVAILABLE = 1000000
> NUMBER OF WORDS USED = 19761
> ENERGY MATRIX BUFFER SIZE = 7500
> 3 LOWEST DIAGONAL ELEMENTS OF HAMILTONIAN ARE
> -213.3348888 (CSF 2) -213.3348888 (CSF 1) -213.3348888 (CSF 3)
> SOLUTION FOUND WITH DIRECT METHOD
> STATE # 1 ENERGY = -213.334888839
> CSF COEF OCCUPANCY (IGNORING CORE)
> --- ---- --------- --------- -----
> 2 1.000000 101
> STATE # 2 ENERGY = -213.334888839
> CSF COEF OCCUPANCY (IGNORING CORE)
> --- ---- --------- --------- -----
> 1 1.000000 110
> STATE # 3 ENERGY = -213.334888839
> CSF COEF OCCUPANCY (IGNORING CORE)
> --- ---- --------- --------- -----
> 3 1.000000 011
> ...... END OF CI-MATRIX DIAGONALIZATION ......
> CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
> WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
> CPU UTILIZATION: STEP = 0.00° TOTAL = 94.45SCP> -----------------------
> STORING CSF INFORMATION
> -----------------------
> READING DRT FILE
> TITLE=CIDRT1 8:44:21 8-JUN-2017
> NUMBER OF CONFIGURATIONS = 3
> READING CI VECTOR FILE
> DRT TITLE=CIDRT1 8:44:21 8-JUN-2017
> 3 STATES WERE COMPUTED, NUMBER OF WALKS= 3
> STORING CSF AND CI COEF. INFORMATION FOR 1 STATES ON FILE 17.
> ENERGIES ARE ...
> -213.3348888
> ...... DONE STORING CSF INFORMATION ......
> CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN)
> WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
> CPU UTILIZATION: STEP = 0.00° TOTAL = 93.90SCP> REFERENCE STATE IS SET TO 1 IN THE DRT (i.e. CI) # 1 ( 1001).
>
>
> -----------------------------------------
> NUMBERS OF STATES WHICH WILL BE INCLUDED
> IN THE FOLLOWING SPIN-ORBIT CALCULATIONS:
> -----------------------------------------
> ENERGY TOLERANCE = 100.0000000000 HARTREE
> CI # 1, DRT GROUP NAME: CIDRT1 , NUMBER OR ROOTS TO INCLUDE: 1
> ----------------------------------------
> ONE ELECTRON SPIN-ORBIT ATOMIC INTEGRALS
> ----------------------------------------
> EFFECTIVE CHARGES : 5500.000
> ...... DONE WITH SPIN-ORBIT INTEGRALS ......
> CPU TIME: STEP = 0.06 , TOTAL = 1.8 SECONDS ( 0.0 MIN)
> WALL CLOCK TIME: STEP = 0.08 , TOTAL = 1.9 SECONDS ( 0.0 MIN)
> CPU UTILIZATION: STEP = 79.62° TOTAL = 93.32SCP> 368766 WORDS OF MEMORY ARE REQUIRED
> STARTING COMPUTATIONS OF SPIN-ORBIT COUPLINGS...
> (Note: if computed, diagonal dipole moments > (Note: compressed labels of CI states below are: (CI #)*1000 + root #) > REFERENCE ENERGY IS SET TO 0.0000000000 HARTREE > ADIABATIC STATES (CM-1 UNITS): > COMPOSITION OF SPIN-MIXED STATES: > STATE 1: RELATIVE E= 0.000 CM-1; WEIGHT = 1.000 1001 > STATE 2: RELATIVE E= 0.000 CM-1; WEIGHT = 1.000 1001 > STATE 3: RELATIVE E= 0.000 CM-1; WEIGHT = 1.000 1001 > ENERGIES OF SPIN-MIXED STATES (CM-1 UNITS): > CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) > CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) > 946850 WORDS OF DYNAMIC MEMORY USED >
>
>
> >>> DIMENSION OF HSO MATRIX = 3
> LARGEST NUMBER OF WALKS = 3
>
>
> ***** STARTING DIAGONALIZATION OF HSO MATRIX *****
>
>
> 946850 WORDS OF MEMORY ARE REQUIRED
> 0.000 0.000 0.000
> 1
> 1.0000
> 1
> 1.0000
> 1
> 1.0000
> 1 ( 1001) 2 ( 1001) 3 ( 1001)
> 0.000 0.000 0.000
> ...... END OF HSO DIAGONALIZATION ......
> WALL CLOCK TIME: STEP = 0.07 , TOTAL = 2.0 SECONDS ( 0.0 MIN)
> CPU UTILIZATION: STEP = 0.00° TOTAL = 90.18SCP> ...... DONE WITH SPIN-ORBIT COUPLING ......
> WALL CLOCK TIME: STEP = 0.02 , TOTAL = 2.0 SECONDS ( 0.0 MIN)
> CPU UTILIZATION: STEP = 88.58° TOTAL = 90.17SCP> I/O STATISTICS:
> DATA READ TOTAL = 3.504 MB, DATA WRITTEN TOTAL = 2.488 MB
> 644955 BYTES OF HEAP MEMORY USED, 271593 BYTES REMAIN IN USE
> EXECUTION OF FIREFLY TERMINATED NORMALLY 8:44:21 8-JUN-2017 This message contains the 37 kb attachment
[ Sn_so_fixed.inp ]
Tue Jun 13 '17 5:37pm
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