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