[Wien] CORE electrons leak out of MT-sphere !!!!

[Laurence Marks]

Your structure is wrong. RMTs of 1.1 for Au and La are unphysically small,
they should be at least 2.0. And, before you ask, how it is wrong I do not
know

On Mon, Jan 14, 2013 at 11:51 AM, Jinjan Ren <ren at uni-muenster.de> wrote:

> Dear all:
>      when I do the calculation for AuLa2OP2. I always has the problem:
>
>
> :WARNING:     0.031  Au   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     Rerun lstart with lower E-core separation energy (or increase
> sphere size)
>
> :WARNING:     0.414  La   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     Rerun lstart with lower E-core separation energy (or increase
> sphere size)
>
> :WARNING:     0.414  La   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     Rerun lstart with lower E-core separation energy (or increase
> sphere size)
>
> :WARNING:     0.174  P    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     Rerun lstart with lower E-core separation energy (or increase
> sphere size)
> :WARNING:     ORBITAL:  2P*    -9.172    -9.141
> :WARNING:     ORBITAL:  2P     -9.104    -9.074
>
> :WARNING:     0.174  P    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     Rerun lstart with lower E-core separation energy (or increase
> sphere size)
> :WARNING:     ORBITAL:  2P*    -9.172    -9.141
> :WARNING:     ORBITAL:  2P     -9.104    -9.074
> LSTART ENDS
> 0.952u 0.052s 0:00.98 102.0%    0+0k 0+2640io 0pf
>
> I have tried the value of Ry from -6 to -12, when the values are from -6 to
> -10  above problems always there. But when I set the value to be more than
> -10
> another problem is:
>
> forrtl: severe (24): end-of-file during read, unit -4, file stdin
> Image              PC                Routine            Line        Source
> lstart             00000000004AB271  Unknown               Unknown  Unknown
> lstart             00000000004AA245  Unknown               Unknown  Unknown
> lstart             000000000045AABA  Unknown               Unknown  Unknown
> lstart             0000000000424205  Unknown               Unknown  Unknown
> lstart             00000000004239FA  Unknown               Unknown  Unknown
> lstart             0000000000440C81  Unknown               Unknown  Unknown
> lstart             000000000043E9B0  Unknown               Unknown  Unknown
> lstart             000000000040F23B  MAIN__                     63
>  lstart.f
> lstart             000000000040363C  Unknown               Unknown  Unknown
> libc.so.6          00002AE235EDE586  Unknown               Unknown  Unknown
> lstart             0000000000403539  Unknown               Unknown  Unknown
> 0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
> error: command   /opt/w2k/lstart lstart.def   failed
>
>
> The distance between the nuclei are:
>
>   please specify nn-bondlength factor: (usually=2)
>  DSTMAX:   20.0000000000000
>  gamma not equal 90
>
>     ATOM  1  Au         ATOM  2  La
>  RMT(  1)=1.10000 AND RMT(  2)=1.10000
>  SUMS TO 2.20000  LT.  NN-DIST= 2.25851
>
>     ATOM  2  La         ATOM  1  Au
>  RMT(  2)=1.10000 AND RMT(  1)=1.10000
>  SUMS TO 2.20000  LT.  NN-DIST= 2.25851
>
>     ATOM  3  La         ATOM  6  O
>  RMT(  3)=1.10000 AND RMT(  6)=2.10000
>  SUMS TO 3.20000  LT.  NN-DIST= 4.58198
>
>     ATOM  4  P          ATOM  5  P
>  RMT(  4)=1.10000 AND RMT(  5)=1.10000
>  SUMS TO 2.20000  LT.  NN-DIST= 2.26712
>
>     ATOM  5  P          ATOM  4  P
>  RMT(  5)=1.10000 AND RMT(  4)=1.10000
>  SUMS TO 2.20000  LT.  NN-DIST= 2.26712
>
>     ATOM  6  O          ATOM  2  La
>  RMT(  6)=2.10000 AND RMT(  2)=1.10000
>  SUMS TO 3.20000  LT.  NN-DIST= 4.53674
> NN ENDS
> 0.020u 0.004s 0:00.00 0.0%      0+0k 0+176io 0pf+0w
>
>
>
>
>
>
>
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>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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