Re:etop<ew+ez error message

Posted on : September 03, 2006 (Sun) 08:05:34

by Koji Kobashi

etopez+ew
KK

>When I tried to do band calculations on diamond, I got the error message etp>just like BBS#181. This error message disappears if record=2nd is set, as described
>in BBS#182.
>
>---------------
>**KK**is,efs(is),eunder,ewidth** 1 0.907415015 6. 6.
> **KK**efs(is)-eunder+ewidth, ew+ez** 0.907415015 0.902995767
> ***wrn in spmain...etop>ew+ez; iteration stopped
> interval= 12 cpu time= 3561.29 sec
> sdftyp=vwn reltyp=sra dmpc=0.024
> CB_2
> itr= 12 neu -0.0229 chr,spn 8.0000 0.0000 intc,ints 2.9488 0.0000
> rms err= -1.029 -0.788 -1.029 -0.788
> ef= 0.9074150 0.9074150 def= 0.7121134 0.7121134
> total energy= -150.5784044
>----------------
>(**KK** are printouts of the parameters)
>
>The input parameters are as follows:
>
>c----------------------Dia-----------------------------------
> go data/diaB_1a
>c------------------------------------------------------------
>c brvtyp a c/a b/a alpha beta gamma
> fcc 6.7404 , 1 , 1 , 90 , 90 , 90 ,
>c------------------------------------------------------------
>c edelt ewidth reltyp sdftyp magtyp record
> 0.001 6.0 sra mjw nmag init
>c------------------------------------------------------------
>c outtyp bzqlty maxitr pmix
> update 20 100 0.024
>c------------------------------------------------------------
>c ntyp
> 1
>c------------------------------------------------------------
>c type ncmp rmt field mxl anclr conc
> CB 2 1 0.0 3
> 6 100
> 5 0
>c------------------------------------------------------------
>c natm
> 2
>c------------------------------------------------------------
>c atmicx atmtyp
> 0.00, 0.00, 0.00, CB
> 0.25a, 0.25b, 0.25c, CB
>c------------------------------------------------------------
>
>However, when the error message etop>used, the Fermi energy comes close to the valence band top rather than
>in the center of the band gap.
>
>If the error message was set to be ignored, the Fermi energy comes in the
>center of the bandgap, as expected.
>
>Can one solve this problem by optimizing the parameters in the input file,
>and is ignoring the etop