[Wien] (no subject)

[Peter Blaha]

It does not get better, when you repeat the same email several times.

We (or I) don't understand your problem. It is quite natural that
case.energy is changing after "x lapw1 -band".

Am 10.11.2013 01:37, schrieb Karima Karim:
> Dear Gavin
>
> the LaO2.energydn file.
> is 198.34700198.70000200.24747  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.00000
>   -1.65300 -1.30000  0.24747999.00000  0.23247  0.23247997.00000999.00000999.00000999.00000999.00000999.00000
> 199.27000200.23247  0.23247 0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.00000
>   -0.73000  0.23247999.00000999.00000  0.23247997.00000999.00000999.00000999.00000999.00000999.00000999.00000
>   0.000000000000E+00 0.000000000000E+00 0.000000000000E+00         1   560    37  1.0
>             1  -1.77154070241844
>             2 -0.718682412394716
>             3 -0.666314211109483
>             4 -0.549691381928169
> :::::::::::::::::::::::::::::::::::::::::::::::::::::::::
>
>            34   2.21169474728209
>            35   2.21528541962115
>            36   2.41343399886465
>            37   2.43097648171089
> then after calcule band structure I found the energydn file.
> 198.34700198.70000200.24747  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.00000
>   -1.65300 -1.30000  0.24747999.00000  0.23247  0.23247997.00000999.00000999.00000999.00000999.00000999.00000
> 199.27000200.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.23247  0.00000
>   -0.73000  0.23247999.00000999.00000  0.23247997.00000999.00000999.00000999.00000999.00000999.00000999.00000
>   0.000000000000E+00 0.000000000000E+00 0.000000000000E+00         1   560    37  1.0
>             1  -1.77154070241844
>             2 -0.718682412394716
>             3 -0.666314211109483
>             4 -0.549691381928169
>             5 -0.549472709725710
>             6 -0.549472709725690
>             7  0.227532421190735
> :::::::::::::::::::::::::::::::::::::::::::::::::::::
>
>
>            33   2.19845644105427
>            34   2.21169474728209
>            35   2.21528541962115
>            36   2.41343399886465
>            37   2.43097648171089
> thanks very mutch
> so what is the solution
> thanks
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------