[Wien] Problem with Zr2Ni7 NN.
Sanjeev K. Srivastava
sanjeev at phy.iitkgp.ernet.in
Tue Oct 16 12:35:27 CEST 2012
Dear Xavier
Thanks for the reply. But I could not understand it so well. In fact, if you see the struct file, it has been generated for CXZ lattice, which from Tab. 4.4 of the userguide is valid also for monoclinic lattice. Can you please help me further.
Best regards
Sanjeev
----- Original Message -----
From: "Rocquefelte" <xavier.rocquefelte at cnrs-imn.fr>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, October 16, 2012 11:55:15 AM
Subject: Re: [Wien] Problem with Zr2Ni7 NN.
Dear Sanjeev,
Your structure file is not correct. Check carefully the WIEN2k setting
for monoclinic space groups.
The CXY centering is only for orthorhombic space groups (see table 4.4
in userguide).
Here if you have a monoclinic space group with a "C" centering. Thus,
you should convert the structure in a "B" centering setting.
The atomic distances will be then adequate ...
Regards
Xavier
Le 16/10/2012 06:24, Sanjeev K. Srivastava a écrit :
> 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
>
> -------------------------------------------------------------------------------------------------------
>
> Please see the lines following ERROR !!!!!!!!!!!!!!.
>
> Please advise me on what could be wrong and what could be the solution.
>
> Best regards
>
> Sanjeev
>
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--
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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