[Wien] Error in DOS

Alberto Rubio Ponce arp at correo.azc.uam.mx
Thu Oct 28 22:12:37 CEST 2004


Dear Wien Users

I had compiled WIEN2k_04_10 with the default compiling options (Pentium 4 HT 3.0 GHz, 1 GB memory, SUSE 9.0 with ifc 7.1 + mkl 7.0)
The compilation was sucessful, without errors.
However, if I try to calculate the DOS in TiC, for example (3 Quick Start, User's Guide with w2web), the results are strange (although, the convergence was ok -cc 0.0001).
The DOS file looks like below.

TiC.dos1
-------------------------------------------------
# TiC                 
#EF=   0.65805     NDOS= 6     NENRG=  636    Gaussian bradening: 0.00300
# ENERGY         tot           Ti            Ti            Ti            C             C     
  -0.50000    0.00000000**************   -0.16597708    0.00000000**************    0.00000000
  -0.49800    1.04358149    0.96387005    0.96893460    0.54175866    0.54771268    0.00000000
  -0.49600******************************************    0.00000000   -0.08534450    0.00000000
  -0.49400    1.04359949    0.96389151    0.96894461    0.54178387    0.54772449    0.00000000
  -0.49200    0.00000000****************************    0.00000000**************    0.00000000
--------------------------------------------------
TiC.int
---------------------------------------------------

TiC
 -0.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)
    6                      NUMBER OF DOS-CASES specified below
    0    1   tot           atom, case=column in qtl-header, label
    1    4   Ti d
    1    5   Ti eg
    1    6   Ti t2g
    2    2   C s
    2    3   C p
--------------------------------------------------------------------------------------
TiC.qtl
--------------------------------------------------------------------------------------
TiC                                                                             

 LATTICE CONST.=  8.4427  8.4427  8.4427   FERMI ENERGY=   0.65805
  134 < NMAT <  156   SPIN=1   NAT=  2      SO 0
 JATOM  1  MULT= 1  ISPLIT= 2  tot,0,1,2,D-eg,D-t2g,3                      
 JATOM  2  MULT= 1  ISPLIT= 2  tot,0,1,2,D-eg,D-t2g,3                      
 BAND:   1
  -3.52304  1 0.97998    0.97998 0.00000 0.00000 0.00000 0.00000 0.00000
  -3.52304  2 0.00111    0.00102 0.00000 0.00000 0.00000 0.00000 0.00000
  -3.52304  3 0.01891
  -3.52268  1 0.98019    0.98019 0.00000 0.00000 0.00000 0.00000 0.00000
  -3.52268  2 0.00107    0.00092 0.00006 0.00000 0.00000 0.00000 0.00001
  -3.52268  3 0.01874
  -3.52178  1 0.98079    0.98078 0.00000 0.00000 0.00000 0.00000 0.00000
  -3.52178  2 0.00099    0.00067 0.00021 0.00000 0.00000 0.00000 0.00005
--------------------------------------------------------------------------------------------

Can anyone tell me what's wrong?

Thanks in advance.

Alberto Rubio




More information about the Wien mailing list