[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
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