Your spheres are so small, that a P-s LO is not necessary and causes the problems. for the P atom change case.in1: >> 0.30 4 0 <--------- change 4 to 3 >> 1 0.30 0.000 CONT 1 >> 1 -8.80 0.005 STOP 1 >> 0 -0.79 0.010 CONT 1 >> 0 0.30 0.000 CONT 1 <------- remove this line
PS: I've never done a PO4 unit, which cause these extremely small spheres. Tests would be necessary which RMTs are "good". ( bigger P ??) Shahid rasul schrieb: > Dear Prof Blaha > > I am very much thankful to you for your patience and help. > > I changed the values in case.in1 but shows the same error. I also > tried to change the bigger energy values of LO but in vain.I also > tried to change the RMTS from 0 to 3% but unfortunately could not > correct it. Please have a look at new case.in1, case.scf1and case.scf2 > files and suggest accordingly. > > Thanks a lot > > regards, > SHAHID RASUL > Doctoral Student > Department of Materials Engineering > Mob:+81-80-3435-1632 > Stephen Leacock - "I detest life-insurance agents: they always argue > that I shall some day die, which is not so." - > http://www.brainyquote.com/quotes/authors/s/stephen_leacock.html > > > On Tue, Aug 4, 2009 at 9:00 PM, Peter Blaha<pblaha at theochem.tuwien.ac.at> > wrote: >> Your case.scf2 shows: >> QTL-B VALUE .EQ. ********** in Band of energy -0.05857 ATOM= 3 >> L= 0 >> >> You may have noticed that the energy (-0.05857) is very different from your >> first >> error message ( -6.11181). >> >> The original case.in1 file for the 3rd atom lists: >> >> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global >> APW/LAPW) >> 1 0.30 0.000 CONT 1 >> 1 -8.80 0.005 STOP 1 >> 0 -0.79 0.010 CONT 1 >> 0 0.30 0.000 CONT 1 <------- change to 1.0 >> >> You can see that we have two lines for L=0, i.e. a normal APW (searched >> from -0.79 on) and >> a LO (expanded at 0.3). >> Now have a look at your scf1 file (you did not send it) and check for the >> actual energy parameter for the APW (this is not necessary at -0.79). I'm >> sure the >> reason for your problem is that the two energies (for APW and for LO) are >> too close together. >> Modify the LO energy and set it eg. to 1.0. >> >> Shahid rasul schrieb: >>> Dear Dr Blaha and users >>> >>> I have the same problem again and again. I have tried once more with >>> creating new session and structure files. Please have a look at case.in1 and >>> case.scf2 files and suggest accordingly. Thanks a lot. >>> P.S: s and p states have different energies this time. >>> regards, >>> SHAHID RASUL >>> Doctoral Student >>> Department of Materials Engineering >>> Mob:+81-80-3435-1632 >>> Ogden Nash <http://www.brainyquote.com/quotes/authors/o/ogden_nash.html> >>> - "The trouble with a kitten is that when it grows up, it's always a cat." >>> >>> On Tue, Jul 28, 2009 at 7:07 PM, Shahid rasul <srjurir at gmail.com >>> <mailto:srjurir at gmail.com>> wrote: >>> >>> Dear Dr. Blah >>> Thanks for your reply. I changed it myself with out any clue. >>> However, even it was not changed the generated error was the same. >>> >>> SHAHID RASUL >>> >>> >>> On Tue, Jul 28, 2009 at 5:42 PM, Peter Blaha >>> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at >>> theochem.tuwien.ac.at>> >>> wrote: >>> >>> How was the case.in1 file produced ? Did you change anything >>> yourself ?? >>> >>> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, >>> global APW/LAPW) >>> 1 0.30 0.000 CONT 1 >>> 1 -6.11 0.005 STOP 1 >>> 0 -6.11 0.010 CONT 1 >>> 0 0.30 0.000 CONT 1 >>> >>> It is very unusual that s and p states have the same >>> energy-parameter (-6.11) ??? >>> >>> Shahid rasul schrieb: >>> >>> Dear Users >>> >>> I am using Wien2k for calculation of electronic structure of >>> LiFePO4. When i start the cycle it stops and gives the >>> following error. >>> >>> *L2main - QTL-B Error >>> >>> >>> 129.024u 3.886s 0:17.86 744.1% 0+0k 0+6872io 0pf+0w* >>> >>> I have checked the Scf file and it shows the following error: >>> >>> QTL-B VALUE .EQ. 8390.54042 in Band of energy -6.11181 >>> ATOM= 3 L= 0 >>> Check for ghostbands or EIGENVALUES BELOW XX messages >>> Adjust your Energy-parameters or use -in1new switch, >>> check RMTs !!! >>> >>> >>> :WARN : QTL-B value eq.8390.54 in Band of energy -6.11181 >>> ATOM= 3 L= 0 >>> :WARN : You should change the E-parameter in case.in1 or use >>> -in1new switch >>> >>> I have tried the FAQS and the manual to get rid of the error >>> but could not. Could you please help me out there. Please >>> also find the structure.in1 file as well. Thanks a lot. >>> >>> SHAHID RASUL >>> >>> >>> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> <mailto:Wien at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> -- >>> P.Blaha >>> >>> -------------------------------------------------------------------------- >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >>> Email: blaha at theochem.tuwien.ac.at >>> <mailto:blaha at theochem.tuwien.ac.at> WWW: >>> http://info.tuwien.ac.at/theochem/ >>> >>> -------------------------------------------------------------------------- >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> <mailto:Wien at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> >>> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> -- >> >> P.Blaha >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >> Email: blaha at theochem.tuwien.ac.at WWW: >> http://info.tuwien.ac.at/theochem/ >> -------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
