[Wien] CORE electrons leak out of MT-sphere !!!!
Laurence Marks
L-marks at northwestern.edu
Tue Jan 15 13:31:43 CET 2013
Dear Jinjan,
I do not use that server -- I always use Cryscon and ALWAYS look at the
structure before doing anything else.
Did you try just importing a cif file using cif2struct, then letting Wien2k
transform the structure? This normally works although Wien2k sometimes
forces gamma to be > 90 which while technically correct is inconvenient. (I
think this should be changed, a useful mini project for someone.) If needed
"x patchsymm" will pick up on problems.
On Tue, Jan 15, 2013 at 3:06 AM, Jinjan Ren <ren at uni-muenster.de> wrote:
> Dear Laurence Marks:
> Thank you very much for your email.you are right. The
> structure
> should be wrong. But I don't know where is the wrong of the
> structure. The initinal structure of this C2/m (12). But in
> wien2k, there is no such space. So I convert convert C2/m to
> B2/m as with setstru
> (http://www.cryst.ehu.es/cryst/setstru.html). Do you think
> this
> is ok. The initial and fina structure is :
>
>
>
>
>
>
>
>
>
> Setting Transformation
> Initial structure
> Initial Setting: (12) C2/m
> 12
> 4.278 10.099 15.375 130.97 90 90
> 6
> Au 1 - 0.000000 0.123880 0.911190
> La 1 - 0.500000 0.310770 0.131320
> La 2 - 0.000000 0.732630 0.672920
> P 1 - 0.000000 0.449600 0.046300
> P 2 - 0.500000 0.974100 0.852600
> O 1 - 0.000000 0.368300 0.221000
>
> Final structure
> Final Setting: B2/m11 (12)
> 12 #B2/m11
> 10.0990 15.3750 4.2780 90.00 90.00 130.97
> 6
> Au 1 - 0.123880 0.911190 0.000000
> La 1 - 0.310770 0.131320 0.500000
> La 2 - 0.732630 0.672920 0.000000
> P 1 - 0.449600 0.046300 0.000000
> P 2 - 0.974100 0.852600 0.500000
> O 1 - 0.368300 0.221000 0.000000
>
>
> Transformation matrix (P, p): b,c,a; 0,0,0
> Matrix form:
> (P, p) = [ 0 0 1 ] [ 0]
> [ 1 0 0 ] [ 0]
> [ 0 1 0 ] [ 0]
>
> Atoms Data:
> AT. WP SS Initial setting
> Atomic Orbit Final setting
> Atomic orbit
> Au1 8j x,y,z 1 (0.000000,0.123880,0.911190)
> (0.000000,0.123880,0.088810)
> (0.000000,0.876120,0.088810)
> (0.000000,0.876120,0.911190)
> (0.500000,0.623880,0.911190)
> (0.500000,0.623880,0.088810)
> (0.500000,0.376120,0.088810)
> (0.500000,0.376120,0.911190) (0.123880,0.911190,0.000000)
> (0.123880,0.088810,0.000000)
> (0.876120,0.088810,0.000000)
> (0.876120,0.911190,0.000000)
> (0.623880,0.911190,0.500000)
> (0.623880,0.088810,0.500000)
> (0.376120,0.088810,0.500000)
> (0.376120,0.911190,0.500000)
> La1 8j x,y,z 1 (0.500000,0.310770,0.131320)
> (0.500000,0.310770,0.868680)
> (0.500000,0.689230,0.868680)
> (0.500000,0.689230,0.131320)
> (0.000000,0.810770,0.131320)
> (0.000000,0.810770,0.868680)
> (0.000000,0.189230,0.868680)
> (0.000000,0.189230,0.131320) (0.310770,0.131320,0.500000)
> (0.310770,0.868680,0.500000)
> (0.689230,0.868680,0.500000)
> (0.689230,0.131320,0.500000)
> (0.810770,0.131320,0.000000)
> (0.810770,0.868680,0.000000)
> (0.189230,0.868680,0.000000)
> (0.189230,0.131320,0.000000)
> La2 8j x,y,z 1 (0.000000,0.732630,0.672920)
> (0.000000,0.732630,0.327080)
> (0.000000,0.267370,0.327080)
> (0.000000,0.267370,0.672920)
> (0.500000,0.232630,0.672920)
> (0.500000,0.232630,0.327080)
> (0.500000,0.767370,0.327080)
> (0.500000,0.767370,0.672920) (0.732630,0.672920,0.000000)
> (0.732630,0.327080,0.000000)
> (0.267370,0.327080,0.000000)
> (0.267370,0.672920,0.000000)
> (0.232630,0.672920,0.500000)
> (0.232630,0.327080,0.500000)
> (0.767370,0.327080,0.500000)
> (0.767370,0.672920,0.500000)
> P1 8j x,y,z 1 (0.000000,0.449600,0.046300)
> (0.000000,0.449600,0.953700)
> (0.000000,0.550400,0.953700)
> (0.000000,0.550400,0.046300)
> (0.500000,0.949600,0.046300)
> (0.500000,0.949600,0.953700)
> (0.500000,0.050400,0.953700)
> (0.500000,0.050400,0.046300) (0.449600,0.046300,0.000000)
> (0.449600,0.953700,0.000000)
> (0.550400,0.953700,0.000000)
> (0.550400,0.046300,0.000000)
> (0.949600,0.046300,0.500000)
> (0.949600,0.953700,0.500000)
> (0.050400,0.953700,0.500000)
> (0.050400,0.046300,0.500000)
> P2 8j x,y,z 1 (0.500000,0.974100,0.852600)
> (0.500000,0.974100,0.147400)
> (0.500000,0.025900,0.147400)
> (0.500000,0.025900,0.852600)
> (0.000000,0.474100,0.852600)
> (0.000000,0.474100,0.147400)
> (0.000000,0.525900,0.147400)
> (0.000000,0.525900,0.852600) (0.974100,0.852600,0.500000)
> (0.974100,0.147400,0.500000)
> (0.025900,0.147400,0.500000)
> (0.025900,0.852600,0.500000)
> (0.474100,0.852600,0.000000)
> (0.474100,0.147400,0.000000)
> (0.525900,0.147400,0.000000)
> (0.525900,0.852600,0.000000)
> O1 8j x,y,z 1 (0.000000,0.368300,0.221000)
> (0.000000,0.368300,0.779000)
> (0.000000,0.631700,0.779000)
> (0.000000,0.631700,0.221000)
> (0.500000,0.868300,0.221000)
> (0.500000,0.868300,0.779000)
> (0.500000,0.131700,0.779000)
> (0.500000,0.131700,0.221000) (0.368300,0.221000,0.000000)
> (0.368300,0.779000,0.000000)
> (0.631700,0.779000,0.000000)
> (0.631700,0.221000,0.000000)
> (0.868300,0.221000,0.500000)
> (0.868300,0.779000,0.500000)
> (0.131700,0.779000,0.500000)
> (0.131700,0.221000,0.500000)
>
>
> Bilbao Crystallographic Server
> http://www.cryst.ehu.es For comments, please mail to
> cryst at wm.lc.ehu.es
>
>
>
>
>
>
> Laurence Marks wrote on 2013-01-14:
> > 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
>
>
>
>
>
>
>
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> > --
> > 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
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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