etop<ew+ez error message

Posted on : August 29, 2006 (Tue) 09:37:37

by Koji Kobashi

When I tried to do band calculations on diamond, I got the error message etpjust 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 etopused, 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

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