[Wien] CORE electrons leak out of MT-sphere !!!!
Jinjan Ren
ren at uni-muenster.de
Tue Jan 15 10:06:28 CET 2013
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
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