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Pages: 1

#1 2021-04-26 21:39:33

laumot
Member
Registered: 2019-07-26
Posts: 17

Embedding (using AIMPs and XField) using finite nucleus error/question

Dear Molcas experts,

I am trying to run the embedding SCF sample [TlF12]^-11 from the manual (https://www.molcas.org/documentation/ma … de129.html) using the finite nucleus, but it seems the embedding is not compatible with the finite nucleus.

My guess is that the program encounters a problem between the nuclear model and the AIMPS/point charges. Therefore, I am wondering if it is possible to specify the finite nucleus model only for the QM part or the central atom? In that way, seward can use the point charge model for the point charges specified by the XField.

Thank you in advance for any advice
Laura

Below is my seward output:
(Note: the sample works just fine when the FINITE keyword is not used)

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

                                              &SEWARD

                                   only a single process is used
                       available to each process: 5.0 GB of memory, 1 thread
                                             pid: 16319
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    WARNING:  EXPERT option is ON!                                       ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################


 Basis Set     1 Label: Th.ANO-RCC-VTZP
 Basis set is read from library:basis_library
 Basis Set Reference(s):
     B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
     Chem. Phys.Letters 409, 295-299 (2005).




 Basis Set     2 Label: F.ANO-RCC-VTZP
 Basis set is read from library:basis_library
 Basis Set Reference(s):
     B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark,
     J. Phys. Chem. A 108, 2851 (2004)




 Basis Set     3 Label: MG.ECP.LOPEZ-MORAZA.7S4P.1S1P.0E-AIMP-KMGF3
 Basis set is read from library:INLINE


 Basis Set     4 Label: F.ECP.LOPEZ-MORAZA.0S.0S.0E-AIMP-KMGF3.
 Basis set is read from library:basis_library
 Basis Set Reference(s):
     S.Lopez-Moraza, J. L. Pascual, and Z.Barandiaran, J.Chem.Phys. 103(1995)2117.
     From a SCEI calculation on KMgF3 with a=3.973A.




 Basis Set     6 Label: Th.ANO-RCC-VTZP....acCD-aux-basis.
 On-the-fly basis set generation


 Basis Set     7 Label: Th.ANO-RCC-VTZP....acCD-aux-basis.
 On-the-fly basis set generation


 Basis Set     8 Label: Th.ANO-RCC-VTZP....acCD-aux-basis.
 On-the-fly basis set generation


 Basis Set     9 Label: F.ANO-RCC-VTZP....acCD-aux-basis.
 On-the-fly basis set generation


 Basis Set    10 Label: F.ANO-RCC-VTZP....acCD-aux-basis.
 On-the-fly basis set generation

  Weights used for alignment and distance
  mat. size =    12x    1
      232.03806
       18.9984031627299998
       18.9984031627299998
       18.9984031627299998
       18.9984031627299998
       18.9984031627299998
       18.9984031627299998
       18.9984031627299998
       18.9984031627299998
       18.9984031627299998
       18.9984031627299998
       18.9984031627299998


  M1xp
  mat. size =     1x   12
   366051.1699999999837019  55343.5754999999990105  12530.5079999999998108   3390.4975899999999456   1051.6769300000000840
      363.7848149999999805    128.9689970000000017     47.8749382999999966     15.1309638000000000      5.8527920000000000
        3.4034000000000000      1.6696400000000000

  M1xp
  mat. size =     1x   12
   274951.1699999999837019  32663.5754999999990105   6177.5079999999998108   1480.9769300000000385    429.5975900000000252
      139.5848149999999919     49.4049382999999978     17.0709638000000012      6.1567920000000003      2.8009970000000002
        1.3433999999999999      0.4961400000000000
--- Stop Module: seward at Mon Apr 26 16:29:57 2021 /rc=-1 ---
*** files: xmldump
    saved to directory /projects/academic/lauramot/EMBEDDING
--- Module seward spent 2 minutes 9 seconds ---

.########################.
.# Non-zero return code #.
.########################.


Aborting...
    Timing: Wall=129.63 User=128.06 System=1.47

Offline

#2 2021-04-27 09:51:05

roland
Member
Registered: 2016-09-28
Posts: 7

Re: Embedding (using AIMPs and XField) using finite nucleus error/question

Hi Laura,
could you post the exact input here or send it to roland.lindh@kemi.uu.se, please? Thanks!  I'll take a look asap. OK?

Best,
Roland

Offline

#3 2021-04-27 22:06:52

laumot
Member
Registered: 2019-07-26
Posts: 17

Re: Embedding (using AIMPs and XField) using finite nucleus error/question

Hi Roland,

Thank you for looking into this. I was originally trying to run an SCF calculation on an embedded NpF3 ( [NpF11]^-11) and tried the Th sample in the manual to see if I could spot any errors in my input for Np. I have attached the input file for NpF3 here because it may be more complete and well made than the Th one. I am using pymolcas py2.14 and the job worked just fine without the keyword FINITE.

I have added the input file below. It is quite long.
Thank you
Laura

&SEWARD  &END
EXPERT
BSSHOW
RICD
RELATIVISTIC
R03E03
FINITE
AMFI
Angmom
0.0 0.0 0.0
Basis set
Np.ANO-RCC-VTZP
Np1        0.000000000      0.000000000      0.000000000 ansgtroms
End of Basis
Basis set
F.ANO-RCC-VTZP
F1        0.000000000      0.000000000     -2.395819998 angstroms 
F2        0.000000000      0.000000000      2.395819998 angstroms
F3        0.000000000     -2.396861473      0.000000000 angstroms
F4       -2.075742925      1.198430737      0.000000000 angstroms
F5        2.075742925      1.198430737      0.000000000 angstroms
F6       -2.075742925     -1.198430737      1.245354502 angstroms
F7       -2.075742925     -1.198430737     -1.245354502 angstroms
F8        0.000000000      2.396861473      1.245354502 angstroms
F9        0.000000000      2.396861473     -1.245354502 angstroms
F10       2.075742925     -1.198430737      1.245354502 angstroms
F11       2.075742925     -1.198430737     -1.245354502 angstroms
End of Basis
Basis set
Mg.ECP.Lopez-Moraza.7s4p.1s1p.0e-AIMP-KMgF3 / INLINE
  3.000    0
    0    0
*
* External AIMP: MG(KMGF3)/OK
*
* Local Potential Parameters : (ECP convention)
*                              A(AIMP)=-Zeff*A(ECP)
M1
   12
   366051.1700
   55343.57550
   12530.50800
   3390.497590
   1051.676930
   363.7848150
   128.9689970
   47.87493830
   15.13096380
   5.852792000
   3.403400000
   1.669640000

   .030320655450
   .037150170150
   .069277062500
   .119354354500
   .201283847000
   .338320599000
   .514782620000
   .491602689000
   .800746870000
  1.153071635000
   .768093930000
   .475995567000
M2
    0
COREREP
   1.0
PROJOP
    1
    7    2
  97.7312263      7.29532939
   1894.178400
   285.5132700
   64.27509900
   17.10119200
   25.82549500
   2.398173000
   .8195200000
   .018650506900  -.004706623030
   .131508649000  -.035346799200
   .442660609000  -.130856673000
   .471873499000  -.159346254000
   .053057617100  -.074676942600
   .048378298200   .607379639000
  -.015180828600   .504396360000
    4    1
  4.34265945
   50.71731100
   11.43098500
   3.236970000
   .9286060000
   .040412996900
   .223615485000
   .512378139000
   .444070343000
*
Spectral Representation Operator
Core primitive basis
Exchange
End of Spectral Representation Operator
pseudocharge
*
* coordinates
Np2      -2.075742925     -3.595292210      0.000000000 angstroms 
Np3      -4.151485850      0.000000000      0.000000000 angstroms
Np4       2.075742925     -3.595292210      0.000000000 angstroms
Np5       4.151485850      0.000000000      0.000000000 angstroms
Np6       2.075742925      3.595292210      0.000000000 angstroms
Np7      -2.075742925      3.595292210      0.000000000 angstroms
Np8       2.075742925     -1.198430737      3.641174500 angstroms
Np9       0.000000000      2.396861473      3.641174500 angstroms
Np10      2.075742925     -1.198430737     -3.641174500 angstroms
Np11     -2.075742925     -1.198430737      3.641174500 angstroms
Np12     -2.075742925     -1.198430737     -3.641174500 angstroms
Np13      0.000000000      2.396861473     -3.641174500 angstroms
End of basis
Basis set
F.ECP.Lopez-Moraza.0s.0s.0e-AIMP-KMgF3.
pseudocharge
F12        0.000000000     -2.396861473     -3.641174500 angstroms 
F13       -2.075742925      1.198430737      3.641174500 angstroms
F14       -2.075742925      1.198430737     -3.641174500 angstroms
F15        2.075742925      1.198430737     -3.641174500 angstroms
F16        0.000000000     -2.396861473      3.641174500 angstroms
F17        2.075742925      1.198430737      3.641174500 angstroms
F18       -2.075742925      3.595292210      2.395819998 angstroms
F19       -2.075742925     -3.595292210     -2.395819998 angstroms
F20       -2.075742925      3.595292210     -2.395819998 angstroms
F21        4.151485850      0.000000000     -2.395819998 angstroms
F22        2.075742925     -3.595292210      2.395819998 angstroms
F23        4.151485850      0.000000000      2.395819998 angstroms
F24        2.075742925      3.595292210     -2.395819998 angstroms
F25       -4.151485850      0.000000000     -2.395819998 angstroms
F26       -2.075742925     -3.595292210      2.395819998 angstroms
F27        2.075742925      3.595292210      2.395819998 angstroms
F28       -4.151485850      0.000000000      2.395819998 angstroms
F29        2.075742925     -3.595292210     -2.395819998 angstroms
F30       -4.151485850     -2.396861473      0.000000000 angstroms
F31        4.151485850     -2.396861473      0.000000000 angstroms
F32        0.000000000      4.793722946      0.000000000 angstroms
F33        0.000000000      0.000000000     -4.886529002 angstroms
F34        0.000000000      0.000000000      4.886529002 angstroms
F35        4.151485850      2.396861473      1.245354502 angstroms
F36        4.151485850      2.396861473     -1.245354502 angstroms
F37        0.000000000     -4.793722946     -1.245354502 angstroms
F38        0.000000000     -4.793722946      1.245354502 angstroms
F39       -4.151485850      2.396861473      1.245354502 angstroms
F40       -4.151485850      2.396861473     -1.245354502 angstroms
F41       -4.151485850     -2.396861473     -3.641174500 angstroms
F42       -4.151485850     -2.396861473      3.641174500 angstroms
F43        4.151485850     -2.396861473     -3.641174500 angstroms
F44        4.151485850     -2.396861473      3.641174500 angstroms
F45        0.000000000      4.793722946     -3.641174500 angstroms
F46        0.000000000      4.793722946      3.641174500 angstroms
F47       -4.151485850      4.793722946      0.000000000 angstroms
F48       -2.075742925     -5.992153683      0.000000000 angstroms
F49        2.075742925     -5.992153683      0.000000000 angstroms
F50       -6.227228775      1.198430737      0.000000000 angstroms
F51        6.227228775      1.198430737      0.000000000 angstroms
F52        4.151485850      4.793722946      0.000000000 angstroms
F53       -2.075742925      3.595292210      4.886529002 angstroms
F54        2.075742925      3.595292210      4.886529002 angstroms
F55       -2.075742925     -3.595292210      4.886529002 angstroms
F56        4.151485850      0.000000000      4.886529002 angstroms
F57       -4.151485850      0.000000000     -4.886529002 angstroms
F58        2.075742925     -3.595292210     -4.886529002 angstroms
F59       -2.075742925      3.595292210     -4.886529002 angstroms
F60       -4.151485850      0.000000000      4.886529002 angstroms
F61        2.075742925     -3.595292210      4.886529002 angstroms
F62        2.075742925      3.595292210     -4.886529002 angstroms
F63       -2.075742925     -3.595292210     -4.886529002 angstroms
F64        4.151485850      0.000000000     -4.886529002 angstroms
F65       -2.075742925      5.992153683      1.245354502 angstroms
F66       -2.075742925      5.992153683     -1.245354502 angstroms
F67       -4.151485850     -4.793722946     -1.245354502 angstroms
F68       -6.227228775     -1.198430737      1.245354502 angstroms
F69        4.151485850     -4.793722946      1.245354502 angstroms
F70        4.151485850     -4.793722946     -1.245354502 angstroms
F71        2.075742925      5.992153683      1.245354502 angstroms
F72        2.075742925      5.992153683     -1.245354502 angstroms
F73       -6.227228775     -1.198430737     -1.245354502 angstroms
F74       -4.151485850     -4.793722946      1.245354502 angstroms
F75        6.227228775     -1.198430737      1.245354502 angstroms
F76        6.227228775     -1.198430737     -1.245354502 angstroms
F77       -2.075742925     -1.198430737     -6.036994498 angstroms
F78        2.075742925     -1.198430737     -6.036994498 angstroms
F79        0.000000000      2.396861473     -6.036994498 angstroms
F80        0.000000000      2.396861473      6.036994498 angstroms
F81       -2.075742925     -1.198430737      6.036994498 angstroms
F82        2.075742925     -1.198430737      6.036994498 angstroms
End of Basis
XFIELD
10489 angstrom
  0.000000000     -4.793722946     -3.641174500 +3.000000  
  4.151485850      2.396861473      3.641174500 +3.000000
 -4.151485850      2.396861473     -3.641174500 +3.000000
 -4.151485850      2.396861473      3.641174500 +3.000000
  0.000000000     -4.793722946      3.641174500 +3.000000
  4.151485850      2.396861473     -3.641174500 +3.000000
 -6.227228775     -3.595292210      0.000000000 +3.000000
 -6.227228775      3.595292210      0.000000000 +3.000000
  0.000000000     -7.190584419      0.000000000 +3.000000
  6.227228775      3.595292210      0.000000000 +3.000000
  0.000000000      7.190584419      0.000000000 +3.000000
  6.227228775     -3.595292210      0.000000000 +3.000000
  0.000000000      0.000000000     -7.282349000 +3.000000
  0.000000000      0.000000000      7.282349000 +3.000000
 -4.151485850     -4.793722946     -3.641174500 +3.000000
 -4.151485850     -4.793722946      3.641174500 +3.000000
  6.227228775     -1.198430737     -3.641174500 +3.000000
  4.151485850     -4.793722946     -3.641174500 +3.000000
  6.227228775     -1.198430737      3.641174500 +3.000000
  2.075742925      5.992153683     -3.641174500 +3.000000
  2.075742925      5.992153683      3.641174500 +3.000000
 -6.227228775     -1.198430737     -3.641174500 +3.000000
  4.151485850     -4.793722946      3.641174500 +3.000000
 -2.075742925      5.992153683     -3.641174500 +3.000000
 -2.075742925      5.992153683      3.641174500 +3.000000
 -6.227228775     -1.198430737      3.641174500 +3.000000
  8.302971700      0.000000000      0.000000000 +3.000000
  4.151485850     -7.190584419      0.000000000 +3.000000
 -4.151485850      7.190584419      0.000000000 +3.000000
  4.151485850      7.190584419      0.000000000 +3.000000
 -4.151485850     -7.190584419      0.000000000 +3.000000
 -8.302971700      0.000000000      0.000000000 +3.000000
  2.075742925      3.595292210      7.282349000 +3.000000
 -2.075742925     -3.595292210      7.282349000 +3.000000
 -4.151485850      0.000000000      7.282349000 +3.000000
  4.151485850      0.000000000     -7.282349000 +3.000000
  2.075742925     -3.595292210      7.282349000 +3.000000
 -2.075742925      3.595292210     -7.282349000 +3.000000
 -2.075742925      3.595292210      7.282349000 +3.000000
  4.151485850      0.000000000      7.282349000 +3.000000
  2.075742925      3.595292210     -7.282349000 +3.000000
 -2.075742925     -3.595292210     -7.282349000 +3.000000
 -4.151485850      0.000000000     -7.282349000 +3.000000
  2.075742925     -3.595292210     -7.282349000 +3.000000
 -8.302971700      2.396861473      3.641174500 +3.000000
 -2.075742925     -8.389015156      3.641174500 +3.000000
 -6.227228775      5.992153683     -3.641174500 +3.000000
 -6.227228775      5.992153683      3.641174500 +3.000000
  8.302971700      2.396861473      3.641174500 +3.000000
  2.075742925     -8.389015156     -3.641174500 +3.000000
 -2.075742925     -8.389015156     -3.641174500 +3.000000
  6.227228775      5.992153683     -3.641174500 +3.000000
  2.075742925     -8.389015156      3.641174500 +3.000000
  6.227228775      5.992153683      3.641174500 +3.000000
 -8.302971700      2.396861473     -3.641174500 +3.000000
  8.302971700      2.396861473     -3.641174500 +3.000000
  0.000000000     -7.190584419     -7.282349000 +3.000000
  6.227228775      3.595292210     -7.282349000 +3.000000
  6.227228775     -3.595292210      7.282349000 +3.000000
 -6.227228775     -3.595292210      7.282349000 +3.000000
  6.227228775      3.595292210      7.282349000 +3.000000
  0.000000000     -7.190584419      7.282349000 +3.000000
 -6.227228775      3.595292210     -7.282349000 +3.000000
  0.000000000      7.190584419      7.282349000 +3.000000
  6.227228775     -3.595292210     -7.282349000 +3.000000
 -6.227228775      3.595292210      7.282349000 +3.000000
 -6.227228775     -3.595292210     -7.282349000 +3.000000
  0.000000000      7.190584419     -7.282349000 +3.000000
 -8.302971700     -4.793722946      3.641174500 +3.000000
  0.000000000      9.587445892     -3.641174500 +3.000000
  8.302971700     -4.793722946      3.641174500 +3.000000
  0.000000000      9.587445892      3.641174500 +3.000000
 -8.302971700     -4.793722946     -3.641174500 +3.000000
  8.302971700     -4.793722946     -3.641174500 +3.000000
  2.075742925     10.785876629      0.000000000 +3.000000
-10.378714625     -3.595292210      0.000000000 +3.000000
  2.075742925    -10.785876629      0.000000000 +3.000000
 -2.075742925     10.785876629      0.000000000 +3.000000
 -8.302971700     -7.190584419      0.000000000 +3.000000
 10.378714625      3.595292210      0.000000000 +3.000000
 -2.075742925    -10.785876629      0.000000000 +3.000000
-10.378714625      3.595292210      0.000000000 +3.000000
  8.302971700      7.190584419      0.000000000 +3.000000
  8.302971700     -7.190584419      0.000000000 +3.000000
 -8.302971700      7.190584419      0.000000000 +3.000000
 10.378714625     -3.595292210      0.000000000 +3.000000
 -8.302971700      0.000000000      7.282349000 +3.000000
  4.151485850     -7.190584419      7.282349000 +3.000000
 -4.151485850      7.190584419     -7.282349000 +3.000000
  8.302971700      0.000000000     -7.282349000 +3.000000
  4.151485850      7.190584419     -7.282349000 +3.000000
 -8.302971700      0.000000000     -7.282349000 +3.000000
  8.302971700      0.000000000      7.282349000 +3.000000
 -4.151485850      7.190584419      7.282349000 +3.000000
  4.151485850      7.190584419      7.282349000 +3.000000
  4.151485850     -7.190584419     -7.282349000 +3.000000
 -4.151485850     -7.190584419      7.282349000 +3.000000
 -4.151485850     -7.190584419     -7.282349000 +3.000000
 -6.227228775     -8.389015156      3.641174500 +3.000000
 -6.227228775     -8.389015156     -3.641174500 +3.000000
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 26.984658025    -15.579599575      8.527703503  -1.00000
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 22.833172175     -1.198430737    -23.092401503  -1.00000
-22.833172175     -1.198430737    -23.092401503  -1.00000
 18.681686325     13.182738102     23.092401503  -1.00000
-22.833172175     -1.198430737     23.092401503  -1.00000
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-10.378714625     20.373322521     23.092401503  -1.00000
-12.454457550    -19.174891784    -23.092401503  -1.00000
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-18.681686325     13.182738102    -23.092401503  -1.00000
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-12.454457550    -19.174891784     23.092401503  -1.00000
 22.833172175     -1.198430737     23.092401503  -1.00000
 20.757429250      9.587445892    -23.092401503  -1.00000
End of input

&SCF
Charge=-8
KSDFT=LSDA
UHF
SPIN=5
ITERations=120

Offline

#4 2021-04-28 09:01:13

roland
Member
Registered: 2016-09-28
Posts: 7

Re: Embedding (using AIMPs and XField) using finite nucleus error/question

Hi Laura,
could you rather give me the simplest possible input that will reproduce the error, please. Thanks!

Best,
Roland

Offline

#5 2021-04-28 18:22:18

laumot
Member
Registered: 2019-07-26
Posts: 17

Re: Embedding (using AIMPs and XField) using finite nucleus error/question

Hi Roland,

Yes, below is the modified input for the ThF12 sample from the manual to use ANO-RCC basis sets with DKH3 Hamiltonian. Similarly, it works well without the FINITE keyword. Interestingly, if I run the exact sample from the manual with the FINITE keyword it works fine. Maybe the problem is somewhat related to the combination of using relativistic/non-relativistic basis set and the finite nucleus model.

Please see the input file below and thanks again for looking into this.
Laura

&SEWARD  &END
Title
Th-test
EXPERT
BSSHOW
RICD
RELATIVISTIC
R03E03
FINITE
AMFI
Angmom
0.0 0.0 0.0
Title
test
Symmetry
X Y Z
Basis set
Tl.ANO-RCC-VTZP
Tl     0.00000   0.00000   0.00000
End Of Basis

Basis set
F.ANO-RCC-VTZP
F_1        3.849489320       3.849489320        .000000000
F_2         .000000000       3.849489320       3.849489320
F_3        3.849489320        .000000000       3.849489320
End Of Basis

* beginning of lattice embedding data: KMgF3

Basis set
K.ECP.Lopez-Moraza.0s.0s.0e-AIMP-KMgF3.
pseudocharge
* K(+) ions as embedding AIMPs
K2-1    0.0000000000   0.0000000000   7.5078420000
K2-2    0.0000000000   7.5078420000   0.0000000000
K2-3    0.0000000000   7.5078420000   7.5078420000
K2-4    7.5078420000   0.0000000000   0.0000000000
K2-5    7.5078420000   0.0000000000   7.5078420000
K2-6    7.5078420000   7.5078420000   0.0000000000
K2-7    7.5078420000   7.5078420000   7.5078420000
End Of Basis

Basis set
Mg.ECP.Lopez-Moraza.0s.0s.0e-AIMP-KMgF3.
pseudocharge
* Mg(2+) ions as embedding AIMPs
MG1-1   3.7539210000   3.7539210000   3.7539210000
MG3-1   3.7539210000   3.7539210000  11.2617630000
MG3-2   3.7539210000  11.2617630000   3.7539210000
MG3-3   3.7539210000  11.2617630000  11.2617630000
MG3-4  11.2617630000   3.7539210000   3.7539210000
MG3-5  11.2617630000   3.7539210000  11.2617630000
MG3-6  11.2617630000  11.2617630000   3.7539210000
MG3-7  11.2617630000  11.2617630000  11.2617630000
End Of Basis

Basis set
F.ECP.Lopez-Moraza.0s.0s.0e-AIMP-KMgF3.
pseudocharge
* F(-) ions as embedding AIMPs
F2-1    3.7539210000   3.7539210000   7.5078420000
F2-2    3.7539210000   7.5078420000   3.7539210000
F2-3    7.5078420000   3.7539210000   3.7539210000
F3-1    0.0000000000   3.7539210000  11.2617630000
F3-2    3.7539210000   0.0000000000  11.2617630000
F3-3    3.7539210000  11.2617630000   0.0000000000
F3-4    0.0000000000  11.2617630000   3.7539210000
F3-5    3.7539210000  11.2617630000   7.5078420000
F3-6    0.0000000000  11.2617630000  11.2617630000
F3-7    3.7539210000   7.5078420000  11.2617630000
F3-8   11.2617630000   3.7539210000   0.0000000000
F3-9   11.2617630000   0.0000000000   3.7539210000
F3-10   11.2617630000   3.7539210000   7.5078420000
F3-11    7.5078420000   3.7539210000  11.2617630000
F3-12   11.2617630000   0.0000000000  11.2617630000
F3-13   11.2617630000  11.2617630000   0.0000000000
F3-14    7.5078420000  11.2617630000   3.7539210000
F3-15   11.2617630000   7.5078420000   3.7539210000
F3-16   11.2617630000  11.2617630000   7.5078420000
F3-17    7.5078420000  11.2617630000  11.2617630000
F3-18   11.2617630000   7.5078420000  11.2617630000
End Of Basis

* The rest of the embedding lattice will be represented by point charges,
* which enter into the calculation in the form of a XField.
*
XField
 95
*
* K(+) ions as point charges
    0.0000000000   0.0000000000  15.0156840000       +1.0  0.  0.  0.
    0.0000000000   7.5078420000  15.0156840000       +1.0  0.  0.  0.
    0.0000000000  15.0156840000   0.0000000000       +1.0  0.  0.  0.
    0.0000000000  15.0156840000   7.5078420000       +1.0  0.  0.  0.
    0.0000000000  15.0156840000  15.0156840000       +1.0  0.  0.  0.
    7.5078420000   0.0000000000  15.0156840000       +1.0  0.  0.  0.
    7.5078420000   7.5078420000  15.0156840000       +1.0  0.  0.  0.
    7.5078420000  15.0156840000   0.0000000000       +1.0  0.  0.  0.
    7.5078420000  15.0156840000   7.5078420000       +1.0  0.  0.  0.
    7.5078420000  15.0156840000  15.0156840000       +1.0  0.  0.  0.
   15.0156840000   0.0000000000   0.0000000000       +1.0  0.  0.  0.
   15.0156840000   0.0000000000   7.5078420000       +1.0  0.  0.  0.
   15.0156840000   0.0000000000  15.0156840000       +1.0  0.  0.  0.
   15.0156840000   7.5078420000   0.0000000000       +1.0  0.  0.  0.
   15.0156840000   7.5078420000   7.5078420000       +1.0  0.  0.  0.
   15.0156840000   7.5078420000  15.0156840000       +1.0  0.  0.  0.
   15.0156840000  15.0156840000   0.0000000000       +1.0  0.  0.  0.
   15.0156840000  15.0156840000   7.5078420000       +1.0  0.  0.  0.
   15.0156840000  15.0156840000  15.0156840000       +1.0  0.  0.  0.
*
* F(-) ions as point charges
    3.7539210000   3.7539210000  15.0156840000       -1.0  0.  0.  0.
    3.7539210000  11.2617630000  15.0156840000       -1.0  0.  0.  0.
    3.7539210000  15.0156840000   3.7539210000       -1.0  0.  0.  0.
    3.7539210000  15.0156840000  11.2617630000       -1.0  0.  0.  0.
   11.2617630000   3.7539210000  15.0156840000       -1.0  0.  0.  0.
   11.2617630000  11.2617630000  15.0156840000       -1.0  0.  0.  0.
   11.2617630000  15.0156840000   3.7539210000       -1.0  0.  0.  0.
   11.2617630000  15.0156840000  11.2617630000       -1.0  0.  0.  0.
   15.0156840000   3.7539210000   3.7539210000       -1.0  0.  0.  0.
   15.0156840000   3.7539210000  11.2617630000       -1.0  0.  0.  0.
   15.0156840000  11.2617630000   3.7539210000       -1.0  0.  0.  0.
   15.0156840000  11.2617630000  11.2617630000       -1.0  0.  0.  0.
*
* Mg(2+) ions in face, as fractional point charges
   3.7539210000   3.7539210000  18.7696050000        +1.0  0.  0.  0.
   3.7539210000  11.2617630000  18.7696050000        +1.0  0.  0.  0.
   3.7539210000  18.7696050000   3.7539210000        +1.0  0.  0.  0.
   3.7539210000  18.7696050000  11.2617630000        +1.0  0.  0.  0.
  11.2617630000   3.7539210000  18.7696050000        +1.0  0.  0.  0.
  11.2617630000  11.2617630000  18.7696050000        +1.0  0.  0.  0.
  11.2617630000  18.7696050000   3.7539210000        +1.0  0.  0.  0.
  11.2617630000  18.7696050000  11.2617630000        +1.0  0.  0.  0.
  18.7696050000   3.7539210000   3.7539210000        +1.0  0.  0.  0.
  18.7696050000   3.7539210000  11.2617630000        +1.0  0.  0.  0.
  18.7696050000  11.2617630000   3.7539210000        +1.0  0.  0.  0.
  18.7696050000  11.2617630000  11.2617630000        +1.0  0.  0.  0.
*
* Mg(2+) ions in edge, as fractional point charges
   3.7539210000  18.7696050000  18.7696050000     +0.5  0.  0.  0.
  11.2617630000  18.7696050000  18.7696050000     +0.5  0.  0.  0.
  18.7696050000   3.7539210000  18.7696050000     +0.5  0.  0.  0.
  18.7696050000  11.2617630000  18.7696050000     +0.5  0.  0.  0.
  18.7696050000  18.7696050000   3.7539210000     +0.5  0.  0.  0.
  18.7696050000  18.7696050000  11.2617630000     +0.5  0.  0.  0.
*
* Mg(2+) ions in corner, as fractional point charges
  18.7696050000  18.7696050000  18.7696050000      +0.25  0. 0. 0.
*
* F(-) ions in face, as fractional point charges
   0.0000000000   3.7539210000  18.7696050000       -0.5  0. 0. 0.
   3.7539210000   0.0000000000  18.7696050000       -0.5  0. 0. 0.
   0.0000000000  11.2617630000  18.7696050000       -0.5  0. 0. 0.
   3.7539210000   7.5078420000  18.7696050000       -0.5  0. 0. 0.
   3.7539210000  18.7696050000   0.0000000000       -0.5  0. 0. 0.
   0.0000000000  18.7696050000   3.7539210000       -0.5  0. 0. 0.
   3.7539210000  18.7696050000   7.5078420000       -0.5  0. 0. 0.
   0.0000000000  18.7696050000  11.2617630000       -0.5  0. 0. 0.
   3.7539210000  18.7696050000  15.0156840000       -0.5  0. 0. 0.
   3.7539210000  15.0156840000  18.7696050000       -0.5  0. 0. 0.
   7.5078420000   3.7539210000  18.7696050000       -0.5  0. 0. 0.
  11.2617630000   0.0000000000  18.7696050000       -0.5  0. 0. 0.
   7.5078420000  11.2617630000  18.7696050000       -0.5  0. 0. 0.
  11.2617630000   7.5078420000  18.7696050000       -0.5  0. 0. 0.
  11.2617630000  18.7696050000   0.0000000000       -0.5  0. 0. 0.
   7.5078420000  18.7696050000   3.7539210000       -0.5  0. 0. 0.
  11.2617630000  18.7696050000   7.5078420000       -0.5  0. 0. 0.
   7.5078420000  18.7696050000  11.2617630000       -0.5  0. 0. 0.
  11.2617630000  18.7696050000  15.0156840000       -0.5  0. 0. 0.
  11.2617630000  15.0156840000  18.7696050000       -0.5  0. 0. 0.
  18.7696050000   3.7539210000   0.0000000000       -0.5  0. 0. 0.
  18.7696050000   0.0000000000   3.7539210000       -0.5  0. 0. 0.
  18.7696050000   3.7539210000   7.5078420000       -0.5  0. 0. 0.
  18.7696050000   0.0000000000  11.2617630000       -0.5  0. 0. 0.
  18.7696050000   3.7539210000  15.0156840000       -0.5  0. 0. 0.
  15.0156840000   3.7539210000  18.7696050000       -0.5  0. 0. 0.
  18.7696050000  11.2617630000   0.0000000000       -0.5  0. 0. 0.
  18.7696050000   7.5078420000   3.7539210000       -0.5  0. 0. 0.
  18.7696050000  11.2617630000   7.5078420000       -0.5  0. 0. 0.
  18.7696050000   7.5078420000  11.2617630000       -0.5  0. 0. 0.
  18.7696050000  11.2617630000  15.0156840000       -0.5  0. 0. 0.
  15.0156840000  11.2617630000  18.7696050000       -0.5  0. 0. 0.
  15.0156840000  18.7696050000   3.7539210000       -0.5  0. 0. 0.
  18.7696050000  15.0156840000   3.7539210000       -0.5  0. 0. 0.
  15.0156840000  18.7696050000  11.2617630000       -0.5  0. 0. 0.
  18.7696050000  15.0156840000  11.2617630000       -0.5  0. 0. 0.
*
* F(-) ions in edge, as fractional point charges
   0.0000000000  18.7696050000  18.7696050000       -0.25  0. 0. 0.
   7.5078420000  18.7696050000  18.7696050000       -0.25  0. 0. 0.
  18.7696050000   0.0000000000  18.7696050000       -0.25  0. 0. 0.
  18.7696050000   7.5078420000  18.7696050000       -0.25  0. 0. 0.
  18.7696050000  18.7696050000   0.0000000000       -0.25  0. 0. 0.
  18.7696050000  18.7696050000   7.5078420000       -0.25  0. 0. 0.
  18.7696050000  18.7696050000  15.0156840000       -0.25  0. 0. 0.
  15.0156840000  18.7696050000  18.7696050000       -0.25  0. 0. 0.
  18.7696050000  15.0156840000  18.7696050000       -0.25  0. 0. 0.

*  end of lattice embedding data: KMgF3

* 13 cluster components  and 881 lattice components

&SCF
Title
 (TlF12)11- run as D2h
Occupied
 12    7    7    6    7    6    6    3

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#6 2021-04-29 10:45:09

roland
Member
Registered: 2016-09-28
Posts: 7

Re: Embedding (using AIMPs and XField) using finite nucleus error/question

Hi Laura,
thanks for the input. I now know the actual statement where it dies. Now I just have to figure out why. big_smile  You will probably have a fix early next week. It is probably just a book-keeping issue.
-r

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#7 2021-04-29 16:17:01

roland
Member
Registered: 2016-09-28
Posts: 7

Re: Embedding (using AIMPs and XField) using finite nucleus error/question

Hi Laura,
your odd combination of input parameters caught a bug(!). The dshell branch is now submitted for a merger with the master branch (you can view it at https://gitlab.com/Molcas/OpenMolcas/-/merge_requests if you like). Once the merge is done you can pull the latest version of OpenMolcas and proceed with your project.

Best,
Roland

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#8 2021-04-29 18:05:16

laumot
Member
Registered: 2019-07-26
Posts: 17

Re: Embedding (using AIMPs and XField) using finite nucleus error/question

Thank you so much Roland!
This is really helpful for my project!

Laura

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#9 2021-04-29 22:18:13

roland
Member
Registered: 2016-09-28
Posts: 7

Re: Embedding (using AIMPs and XField) using finite nucleus error/question

The merger is a fact. Enjoy!
-r

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