Dear users of Wien2k, We are calculating CO adsorption atop (110) surface of In2O3 with the supercell including Slab of In2O3 and vacuum space.. My RMT parameter for C and O atom is 1.0 a.u, and for In2O3 atoms is 1.75 a.u. Rkmax parameter is 2.85. number of k-point (4 3 2) when we move CO molecule farther then 2.5A from the surface , we are getting Warning when I do Analysis of the SCF file I see:
*--- ENE ----------- :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.554537 :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.563957 :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.564871 :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.566475 :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.563608 :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.562321 :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.561349 :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.562007 :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.561929 :ENE : *WARNING** TOTAL ENERGY IN Ry = -383921.561690 --- WARN ----------- :WARN : QTL-B value eq. 5.07 in Band of energy -0.32235 ATOM= 81 L= 0 :WARN : You should change the E-parameter in case.in1 or use -in1new switch :WARN : QTL-B value eq. 5.07 in Band of energy -0.32394 ATOM= 81 L= 0 :WARN : You should change the E-parameter in case.in1 or use -in1new switch :WARN : QTL-B value eq. 5.07 in Band of energy -0.32415 ATOM= 81 L= 0 :WARN : You should change the E-parameter in case.in1 or use -in1new switch :WARN : QTL-B value eq. 5.07 in Band of energy -0.32425 ATOM= 81 L= 0 :WARN : You should change the E-parameter in case.in1 or use -in1new switch :WARN : QTL-B value eq. 5.02 in Band of energy -0.32418 ATOM= 81 L= 0 :WARN : You should change the E-parameter in case.in1 or use -in1new switch "* We tried to change the E-parameter in case.in1, and switched -in1new, but still got the same Warning. May be somebody has an experience and may advise something. The version that I'm running is WIEN2k_09.1 (Release 5/2/2009) Thanks in advance Dina. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100107/3f106475/attachment.htm>
