On Mon, 22 Mar 2004, Dai Ling wrote:
DL> Dear Sir:
DL>
DL> I created a pseudopotential for Ta with fhi98PP and found that the obtained file is in the MT_GIA_BLYP format. Accoring to the message in http://www.cpmd.org/pipermail/cpmd-list/2002-November/000537.html, I set "xc= 1312 .666667" in the Ta pseudopotential file.
DL>
DL> However, when I want to run a program with the Ta potential, It stops with output as follows. I have tried to change the value for "xc" in pseudopotential file, but results a waring message with "inconsistant of the XC energy" and failed in the same reason. I have once suspected the improper coordinates of Ta atoms and tried with only one Ta atom, but it still fails with the same reason. The input file are showed at the end of this message.
DL>
DL> Who can be so kind to offer me a help? Thanks in advance!
DL>
DL> Scott
DL>
DL> Outputfile:
DL>
DL> ****************************************************************
DL> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
DL> * C 12.0112 1.2000 NO GOEDECKER S NONLOCAL *
DL> * P LOCAL *
DL> * Ta 180.9480 1.2000 NOGAUSS-HERMIT S NONLOCAL *
^^^^^^^^^^^^^^^^^^^^
hi,
i don't know how you have created the pseudopotential. but
there is a high chance, that you want to use the kleinman-bylander
formalism to treat the non-local parts of the pseudopotentials.
unfortunately, cpmd v3.7 defaults to gauss-hermite with 0 (!)
integration points, which might explain your error message.
please check the pseudopotential section of the cpmd manual
and the manual of your pseudopotential generation program for
more details.
axel kohlmeyer.
DL> * P NONLOCAL *
DL> * D NONLOCAL *
DL> * F LOCAL *
DL> * GH INTEGRATION POINTS: 0 *
DL> ****************************************************************
DL>
DL> ..............................................
DL> ...................
DL> ................
DL>
DL>
DL> INITIALIZATION TIME: .64 SECONDS
DL>
DL> *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 5228 KBytes ***
DL> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 5288 KBytes ***
DL> *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 5652 KBytes ***
DL> ATRHO| CHARGE(R-SPACE): 69.000000 (G-SPACE): 69.000000
DL>
DL> ZSYGVX| INFO= 69
DL> ZSYGVX| FAILED TO CONVERGE WHEN DIAGONALIZING A
DL>
DL>
DL> PROGRAM STOPS IN SUBROUTINE ZSYGVX| FAILED TO DIAGONALIZE [PROC= 0]
DL>
DL> Input file:
DL> &CPMD
DL> OPTIMIZE GEOMETRY
DL> SPLINE POINTS
DL> 500
DL> TEMPERATURE
DL> 300.0
DL> &END
DL>
DL> &SYSTEM
DL> ANGSTROM
DL> CELL ABSOLUTE DEGREE
DL> 5 5 5 90.0000 90.0000 90.0000
DL>
DL> SYMMETRY
DL> 0
DL> POINT GROUP DELTA=1.E-02
DL> 1
DL>
DL> CUTOFF
DL> 29.4009555
DL> 400eV
DL>
DL> KPOINT MONKHORST-PACK
DL> 2 2 2
DL>
DL> &END
DL>
DL> &DFT
DL> FUNCTIONAL BLYP
DL>
DL> &END
DL>
DL> &ATOMS
DL> Carbon
DL> *C_SG_BLYP
DL> LMAX=P
DL> 16
DL> 21.0108496 -35.40563575 -0.923629535
DL> 17.80501588 -33.26484866 0.395581986
DL> 19.16222312 -37.08828644 0.008990563
DL> &CPMD
DL> OPTIMIZE GEOMETRY
DL> SPLINE POINTS
DL> 500
DL> TEMPERATURE
DL> 300.0
DL> &END
DL>
DL> &SYSTEM
DL> ANGSTROM
DL> CELL ABSOLUTE DEGREE
DL> 5 5 5 90.0000 90.0000 90.0000
DL>
DL> SYMMETRY
DL> 0
DL> POINT GROUP DELTA=1.E-02
DL> 1
DL>
DL> CUTOFF
DL> 29.4009555
DL> 400eV
DL>
DL> KPOINT MONKHORST-PACK
DL> 2 2 2
DL>
DL> &END
DL>
DL> &DFT
DL> FUNCTIONAL BLYP
DL>
DL> &END
DL>
DL> &ATOMS
DL> Carbon
DL> *C_SG_BLYP
DL> LMAX=P
DL> 16
DL> 21.0108496 -35.40563575 -0.923629535
DL> 17.80501588 -33.26484866 0.395581986
DL> 19.16222312 -37.08828644 0.008990563
DL> 19.62800856 -35.65065562 -0.291730294
DL> 21.48037302 -38.03209773 -0.910654519
DL> 20.08846189 -38.2793244 -0.29993637
DL> 21.93910709 -36.59612085 -1.228806564
DL> 18.71403958 -34.45885315 0.047746502
DL> 23.50653436 -35.13026081 1.37732926
DL> 20.65602699 -32.22497109 1.169968455
DL> 21.12762272 -36.19616092 1.941380538
DL> 21.9872704 -34.97315637 1.572434346
DL> 23.30427385 -37.73574717 1.90840725
DL> 21.78521484 -37.5781868 2.10577794
DL> 24.16539838 -36.51137632 1.546667792
DL> 21.32283936 -33.59813889 1.372931083
DL>
DL>
DL> Tantalum
DL> *TA_MT_GIA_BLYP
DL> LMAX=F
DL> 1
DL> 21.35352203 -34.34253924 -1.151599451
DL> &END
DL> _______________________________________________
DL> CPMD-list mailing list
DL> CPMD-list at cpmd.org
DL> http://www.cpmd.org/mailman/listinfo/cpmd-list
DL>
DL>
--
=======================================================================
Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================