Dear Sir:
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.
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.
Who can be so kind to offer me a help? Thanks in advance!
Scott
Outputfile:
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* C 12.0112 1.2000 NO GOEDECKER S NONLOCAL *
* P LOCAL *
* Ta 180.9480 1.2000 NOGAUSS-HERMIT S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
* GH INTEGRATION POINTS: 0 *
****************************************************************
..............................................
...................
................
INITIALIZATION TIME: .64 SECONDS
*** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 5228 KBytes ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 5288 KBytes ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 5652 KBytes ***
ATRHO| CHARGE(R-SPACE): 69.000000 (G-SPACE): 69.000000
ZSYGVX| INFO= 69
ZSYGVX| FAILED TO CONVERGE WHEN DIAGONALIZING A
PROGRAM STOPS IN SUBROUTINE ZSYGVX| FAILED TO DIAGONALIZE [PROC= 0]
Input file:
&CPMD
OPTIMIZE GEOMETRY
SPLINE POINTS
500
TEMPERATURE
300.0
&END
&SYSTEM
ANGSTROM
CELL ABSOLUTE DEGREE
5 5 5 90.0000 90.0000 90.0000
SYMMETRY
0
POINT GROUP DELTA=1.E-02
1
CUTOFF
29.4009555
400eV
KPOINT MONKHORST-PACK
2 2 2
&END
&DFT
FUNCTIONAL BLYP
&END
&ATOMS
Carbon
*C_SG_BLYP
LMAX=P
16
21.0108496 -35.40563575 -0.923629535
17.80501588 -33.26484866 0.395581986
19.16222312 -37.08828644 0.008990563
&CPMD
OPTIMIZE GEOMETRY
SPLINE POINTS
500
TEMPERATURE
300.0
&END
&SYSTEM
ANGSTROM
CELL ABSOLUTE DEGREE
5 5 5 90.0000 90.0000 90.0000
SYMMETRY
0
POINT GROUP DELTA=1.E-02
1
CUTOFF
29.4009555
400eV
KPOINT MONKHORST-PACK
2 2 2
&END
&DFT
FUNCTIONAL BLYP
&END
&ATOMS
Carbon
*C_SG_BLYP
LMAX=P
16
21.0108496 -35.40563575 -0.923629535
17.80501588 -33.26484866 0.395581986
19.16222312 -37.08828644 0.008990563
19.62800856 -35.65065562 -0.291730294
21.48037302 -38.03209773 -0.910654519
20.08846189 -38.2793244 -0.29993637
21.93910709 -36.59612085 -1.228806564
18.71403958 -34.45885315 0.047746502
23.50653436 -35.13026081 1.37732926
20.65602699 -32.22497109 1.169968455
21.12762272 -36.19616092 1.941380538
21.9872704 -34.97315637 1.572434346
23.30427385 -37.73574717 1.90840725
21.78521484 -37.5781868 2.10577794
24.16539838 -36.51137632 1.546667792
21.32283936 -33.59813889 1.372931083
Tantalum
*TA_MT_GIA_BLYP
LMAX=F
1
21.35352203 -34.34253924 -1.151599451
&END