[Wien] Problem with Zr2Ni7 NN.
Sanjeev K. Srivastava
sanjeev at phy.iitkgp.ernet.in
Tue Oct 16 06:24:09 CEST 2012
Dear WIEN2k users
I am working out the monoclinic Zr2Ni7 structure:
##########################################################################################################
Zr2Ni7_1
CXZ LATTICE,NONEQUIV.ATOMS: 6
MODE OF CALC=RELA unit=ang
23.041440 23.836283 15.561901 90.000000 90.000000158.251797
ATOM 1: X=0.90180000 Y=0.78850000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 1:X= 0.09820000 Y=0.21150000 Z=0.00000000
Zr1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 40.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.11450000 Y=0.73050000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 2:X= 0.88550000 Y=0.26950000 Z=0.00000000
Zr2 NPT= 781 R0=0.00050000 RMT= 2.5000 Z: 40.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.48990000 Y=0.74390000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 3:X= 0.51010000 Y=0.25610000 Z=0.00000000
Ni1 NPT= 781 R0=0.00050000 RMT= 2.0000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 4: X=0.86870000 Y=0.79250000 Z=0.33750000
MULT= 4 ISPLIT= 8
ATOM 4:X= 0.13130000 Y=0.20750000 Z=0.33750000
ATOM 4:X= 0.13130000 Y=0.20750000 Z=0.66250000
ATOM 4:X= 0.86870000 Y=0.79250000 Z=0.66250000
Ni2 NPT= 781 R0=0.00050000 RMT= 2.0000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 5: X=0.12340000 Y=0.70260000 Z=0.33210000
MULT= 4 ISPLIT= 8
ATOM 5:X= 0.87660000 Y=0.29740000 Z=0.33210000
ATOM 5:X= 0.87660000 Y=0.29740000 Z=0.66790000
ATOM 5:X= 0.12340000 Y=0.70260000 Z=0.66790000
Ni3 NPT= 781 R0=0.00050000 RMT= 2.0000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.74740000 Y=0.49670000 Z=0.25360000
MULT= 4 ISPLIT= 8
ATOM 6:X= 0.25260000 Y=0.50330000 Z=0.25360000
ATOM 6:X= 0.25260000 Y=0.50330000 Z=0.74640000
ATOM 6:X= 0.74740000 Y=0.49670000 Z=0.74640000
Ni4 NPT= 781 R0=0.00050000 RMT= 2.0000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
4
######################################################################################################
Here, I have forcibly taken RMT for Ni atoms as 2 otherwise, if I ask it to do automatically, it takes something like 0.06, which is unrealistic and initialization fails. But with RMT = 2 for Ni atoms, I get the following error in NN:
-------------------------------------------------------------------------------------------------------------------
please specify nn-bondlength factor: (usually=2)
DSTMAX: 20.0000000000000
NAMED ATOM: Zr1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Zr2 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ni1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ni2 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ni3 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Ni4 Z changed to IATNR+999 to determine equivalency
gamma not equal 90
ATOM 1 Zr1 ATOM 5 Ni3
RMT( 1)=2.50000 AND RMT( 5)=2.00000
SUMS TO 4.50000 LT. NN-DIST= 5.20915
ATOM 2 Zr2 ATOM 4 Ni2
RMT( 2)=2.50000 AND RMT( 4)=2.00000
SUMS TO 4.50000 LT. NN-DIST= 5.09491
ATOM 3 Ni1 ATOM 6 Ni4
RMT( 3)=2.00000 AND RMT( 6)=2.00000
SUMS TO 4.00000 LT. NN-DIST= 4.41394
ATOM 4 Ni2 ATOM 5 Ni3
RMT( 4)=2.00000 AND RMT( 5)=2.00000
SUMS TO 4.00000 LT. NN-DIST= 4.58306
ATOM 5 Ni3 ATOM 4 Ni2
RMT( 5)=2.00000 AND RMT( 4)=2.00000
SUMS TO 4.00000 LT. NN-DIST= 4.58306
ERROR !!!!!!!!!!!!!!!
RMT( 6)=2.00000 AND RMT( 6)=2.00000
SUMS TO 4.00000 GT NNN-DIST= 0.12901
NN ENDS
0.030u 0.019s 0:00.09 44.4% 0+0k 16+416io 0pf+0w
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Please see the lines following ERROR !!!!!!!!!!!!!!.
Please advise me on what could be wrong and what could be the solution.
Best regards
Sanjeev
--
Dr. Sanjeev Kumar Srivastava
Assistant Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India
Ph.: 0091-3222-283854 (Office)
0091-3222-283855 (Residence)
Mobile: 0091-9735444091
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