Dear Sir Peter Blaha Sir could you help me in this regards, should I send you the struct file to correct it. Regards Sikander
On Wed, May 18, 2016 at 3:09 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Your sphere radii are much too small (RMT of Mo ??). > > This comes because your structure is wrong: Bohr/angstroem; wrong > positions, coordinates in wrong setting, ... > > > On 05/18/2016 10:17 AM, sikander Azam wrote: > >> Dear All >> During initialization I got the following problem, please help me in >> fixing the following error >> WARNING: 0.383 Mo CORE electrons leak out of MT-sphere !!!! >> :WARNING: touch .lcore and run scf-cycle with core density superposition >> :WARNING: Or: rerun lstart with lower E-core separation energy >> >> Atomic configuration for atom: Fe 1 Z= 26.00 >> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state >> 1S -514.095041 -514.094276 1.00 1.00 1.0000 T >> 2S -60.041560 -59.960081 1.00 1.00 1.0000 T >> 2P* -51.735114 -51.674398 1.00 1.00 1.0000 T >> 2P -50.818455 -50.755970 2.00 2.00 1.0000 T >> 3S -6.799995 -6.610350 1.00 1.00 0.9952 F >> 3P* -4.383762 -4.196663 1.00 1.00 0.9878 F >> 3P -4.271030 -4.084851 2.00 2.00 0.9868 F >> 3D* -0.475683 -0.307332 2.00 2.00 0.8516 F >> 3D -0.464949 -0.297118 2.50 0.00 0.8615 F >> 4S -0.376342 -0.307758 1.00 0.50 0.1424 F >> >> Atomic configuration for atom: V 1 Z= 23.00 >> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state >> 1S -394.216765 -394.217031 1.00 1.00 1.0000 T >> 2S -44.285602 -44.261618 1.00 1.00 0.9986 T >> 2P* -37.319651 -37.301507 1.00 1.00 0.9987 T >> 2P -36.798079 -36.779499 2.00 2.00 0.9986 T >> 3S -5.189787 -5.120433 1.00 1.00 0.4336 F >> 3P* -3.305536 -3.237169 1.00 1.00 0.3895 F >> 3P -3.244369 -3.176159 2.00 2.00 0.3815 F >> 3D* -0.407710 -0.348553 2.00 1.00 0.2644 F >> 4S -0.353341 -0.336743 1.00 1.00 0.0260 F >> >> :WARNING: 0.011 V CORE electrons leak out of MT-sphere !!!! >> :WARNING: touch .lcore and run scf-cycle with core density superposition >> :WARNING: Or: rerun lstart with lower E-core separation energy >> >> Atomic configuration for atom: O 1 Z= 8.00 >> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state >> 1S -37.835755 -37.745366 1.00 1.00 1.0000 T >> 2S -1.852847 -1.614226 1.00 1.00 0.7452 F >> 2P* -0.752776 -0.529460 1.00 1.00 0.6599 F >> 2P -0.749999 -0.526947 2.00 0.00 0.6835 F >> LSTART ENDS >> 0.982u 0.021s 0:05.60 17.8% 0+0k 8+4656io 0pf+0w >> WARNING: 0.383 Mo CORE electrons leak out of MT-sphere !!!! >> WARNING: 0.011 V CORE electrons leak out of MT-sphere !!!! >> WARNING: 0.011 V CORE electrons leak out of MT-sphere !!!! >> check 4323271.outputst how much core charge leaks out >> if you continue, file .lcore will be created and the scf-cycle >> will be run with core-density superposition >> alternatively you can rerun lstart with a smaller ECORE >> Thanks in advance >> Regards >> Azam >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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