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 -- 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 -------------------------------------------