[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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