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