[Wien] jiont error
huangyunmi
hym97353 at hotmail.com
Thu Nov 9 15:41:14 CET 2006
Dear Dr.Plaha:
i am new wien2k user.wien2k version is 06.2.i want to calculate optic property about ZnO.but there is a error when running x -joint.the error is following:
Allocate error 491: Array is already allocated
In Procedure: opt1
At Line :22
End of diagnostics
0.096u 0.024s 0:00.12 91.6% 0+0k 0+0io 0pf+0w
what's matter? Thank you in advance!
ZnO.struct
ZnOH LATTICE,NONEQUIV.ATOMS: 2186_P63mc MODE OF CALC=RELA unit=ang 6.140667 6.140667 9.839619 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.50000000Zn NPT= 781 R0=0.00005000 RMT= 1.7000 Z: 30.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000ATOM -2: X=0.33333333 Y=0.66666667 Z=0.34500000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.84500000O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 12 NUMBER OF SYMMETR!
Y OPERATIONS
ZnO.inop
165 1 number of k-points, first k-point -5.0 2.2 Emin, Emax for matrix elements2 number of choices (columns in *outmat) - 0: MME into case.mme1 Re xx3 Re zzOFF ON/OFF writes MME to unit 4
Choices:1......Re <;x>;<;x>;2......Re <;y>;<;y>;3......Re <;z>;<;z>;4......Re <;x>;<;y>;5......Re <;x>;<;z>;6......Re <;y>;<;z>;7......Im <;x>;<;y>;8......Im <;x>;<;z>;9......Im <;y>;<;z>;ZnO.injoint
1 28 : LOWER AND UPPER BANDINDEX 0.0000 0.00100 2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd eV : output units eV / ryd / cm-1 4 : SWITCH 2 : NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY)
SWITCH:
0...JOINTDOS FOR EACH BAND COMBINATION 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS 2...DOS FOR EACH BAND 3...DOS AS SUM OVER ALL BANDS 4...Im(EPSILON) 5...Im(EPSILON) for each band combination 6...INTRABAND contributions 7...INTRABAND contributions including band analysis
but if the number of columns is 1 ,there is no error for other case that have only 1 component.do the number of columns set up to 1?
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