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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130114/e0cd318f/attachment.htm>