pob-TZVP-rev2 library error

[Alexander]

CsSrI3_Pm3m_BASISINPUT.out CsSrI3_Pm3m_BASISLIBRARY.out

I encountered an error with basis set library. Pseudopotential from internal library for iodine contains one extra line:
P4 TMS 0.0000000 0.0000000 0 0.0000000 0.0000000 0
which probably makes geometry optimization fail.

Maybe there is a way to fix or somehow modify internal basis set library? Really would like to keep my inputs short.

[fbodo]

Dear Alexander,
We runned a few tests, and, indeed, we found the same behavior. This, though, is not due to an error in the definition in the basis set, but rather to some formatting issue, since the Cs goes up to P4 the code expects that also the Iodine pseudo goes up to P4 and fills the missing coefficients and exponents with zeros.

Luckily there is an easy workaround to this, it is sufficient to flip Cs and I definition in the geometry and the results are the same as the one you obtained by defining the basis set in the input as you can see from my test.

I will leave you here two output snippets hoping that they help clarifying the issue:

• Cs defined before I in the geometry section

 INPUT COORDINATES

 ATOM AT. N.              COORDINATES
   1  38     5.000000000000E-01  5.000000000000E-01  5.000000000000E-01
   2  55     0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
   3  53     0.000000000000E+00  5.000000000000E-01  5.000000000000E-01
[...]

 *******************************************************************************
 *** PSEUDOPOTENTIAL INFORMATION ***
 *******************************************************************************

 ATOMIC NUMBER  38, NUCLEAR CHARGE 10.000,                      PSEUDOPOTENTIAL
   TYPE       EXPONENT      COEFF.    N      EXPONENT      COEFF.    N
  P0 TMS     6.9334610  135.2710429   0     4.1140038   17.9440714   0
  P1 TMS     7.2168166   29.4380813   0     7.1736962   58.8806749   0
             3.0227988    4.9362827   0     2.8656990    9.7233521   0
  P2 TMS     6.3215146   11.9072392   0     6.3914995   17.8595514   0
             1.7697266    2.1991802   0     1.6367717    2.8935709   0
  P3 TMS     4.2441984   -5.5093333   0     4.2291645   -7.3046417   0

 ATOMIC NUMBER  55, NUCLEAR CHARGE  9.000,                      PSEUDOPOTENTIAL
   TYPE       EXPONENT      COEFF.    N      EXPONENT      COEFF.    N
  P0 TMS     4.0811192   84.5477223   0     2.4215224   16.6540350   0
  P1 TMS     5.5339726   52.3496307   0     5.5067944  104.6994132   0
             2.2809616    8.8065577   0     2.1034905   17.6166111   0
  P2 TMS     1.8131494    5.2689855   0     1.8077217    7.9036419   0
             0.8729040    1.3364313   0     0.8587203    2.0056513   0
  P3 TMS     5.2170839  -16.4976543   0     5.1481965  -23.3081313   0
             1.5805995   -2.2368273   0     1.3478959   -2.2269420   0
  P4 TMS     1.8077398   -2.5041987   0     1.8050613   -3.1382445   0

 ATOMIC NUMBER  53, NUCLEAR CHARGE 25.000,                      PSEUDOPOTENTIAL
   TYPE       EXPONENT      COEFF.    N      EXPONENT      COEFF.    N
  P0 TMS    40.0333760   49.9896490   0    17.3005760  281.0065560   0
             8.8517200   61.4167390   0
  P1 TMS    15.7201410   67.4162390   0    15.2082220  134.8076960   0
             8.2941860   14.5665480   0     7.7539490   28.9684220   0
  P2 TMS    13.8177510   35.5387560   0    13.5878050   53.3397590   0
             6.9476300    9.7164660   0     6.9600990   14.9775000   0
  P3 TMS    18.5229500  -20.1766180   0    18.2510350  -26.0880770   0
             7.5579010   -0.2204340   0     7.5974040   -0.2216460   0
  P4 TMS     0.0000000    0.0000000   0     0.0000000    0.0000000   0

• I defined before Cs in the geometry section

 INPUT COORDINATES

 ATOM AT. N.              COORDINATES
   1  38     5.000000000000E-01  5.000000000000E-01  5.000000000000E-01
   2  53     0.000000000000E+00  5.000000000000E-01  5.000000000000E-01
   3  55     0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
[...]
 *******************************************************************************
 *** PSEUDOPOTENTIAL INFORMATION ***
 *******************************************************************************

 ATOMIC NUMBER  38, NUCLEAR CHARGE 10.000,                      PSEUDOPOTENTIAL
   TYPE       EXPONENT      COEFF.    N      EXPONENT      COEFF.    N
  P0 TMS     6.9334610  135.2710429   0     4.1140038   17.9440714   0
  P1 TMS     7.2168166   29.4380813   0     7.1736962   58.8806749   0
             3.0227988    4.9362827   0     2.8656990    9.7233521   0
  P2 TMS     6.3215146   11.9072392   0     6.3914995   17.8595514   0
             1.7697266    2.1991802   0     1.6367717    2.8935709   0
  P3 TMS     4.2441984   -5.5093333   0     4.2291645   -7.3046417   0

 ATOMIC NUMBER  53, NUCLEAR CHARGE 25.000,                      PSEUDOPOTENTIAL
   TYPE       EXPONENT      COEFF.    N      EXPONENT      COEFF.    N
  P0 TMS    40.0333760   49.9896490   0    17.3005760  281.0065560   0
             8.8517200   61.4167390   0
  P1 TMS    15.7201410   67.4162390   0    15.2082220  134.8076960   0
             8.2941860   14.5665480   0     7.7539490   28.9684220   0
  P2 TMS    13.8177510   35.5387560   0    13.5878050   53.3397590   0
             6.9476300    9.7164660   0     6.9600990   14.9775000   0
  P3 TMS    18.5229500  -20.1766180   0    18.2510350  -26.0880770   0
             7.5579010   -0.2204340   0     7.5974040   -0.2216460   0

 ATOMIC NUMBER  55, NUCLEAR CHARGE  9.000,                      PSEUDOPOTENTIAL
   TYPE       EXPONENT      COEFF.    N      EXPONENT      COEFF.    N
  P0 TMS     4.0811192   84.5477223   0     2.4215224   16.6540350   0
  P1 TMS     5.5339726   52.3496307   0     5.5067944  104.6994132   0
             2.2809616    8.8065577   0     2.1034905   17.6166111   0
  P2 TMS     1.8131494    5.2689855   0     1.8077217    7.9036419   0
             0.8729040    1.3364313   0     0.8587203    2.0056513   0
  P3 TMS     5.2170839  -16.4976543   0     5.1481965  -23.3081313   0
             1.5805995   -2.2368273   0     1.3478959   -2.2269420   0
  P4 TMS     1.8077398   -2.5041987   0     1.8050613   -3.1382445   0

I hope this helps