Dear Prof. Blaha, When I changed the corresponding lines contain 0.000 in [case].in1 file, energy parameter wasn't fixed and occurred 'SELECT'-error in lapw1.
While I have changed to 0 (integer) from 0.000 in the lines, lapw1 has done successfully. Thank you for your many suggestions, I have enabled to obtain radial wave function at Fermi level. I appreciate your kindness and help. Regards, Shin-ya Ayukawa _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Shin-ya Ayukawa Department of Applied Physics Tohoku University e-mail : ayu at teion.apph.tohoku.ac.jp Tel : +81-22-795-7977 FAX : +81-22-795-7975 _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ On 2010/03/17, at 19:09, Peter Blaha wrote: > I think my answers were already at the bottom of my previous reply: > > When you want to fix an energy parameter at a certain energy, you > MUST NOT "search", > i.e. the corresponding line must contain 0.000 for the search like: > 0 .73062 0.000 CONT 1 > > When your in1 files looks like that, it cannot produce a "SELECT"- > error. > > > Do I have to run again SCF cycles with using reduced mixing factor > and > > EF decided by first SCF cycles? > > No, of course not. You are NOT interested in the new > eigenvalues,.... only > in the radial wave function at EF. > You would just change in1, rerun (for one k-point only) x lapw1 and > x lapw2 > and take radwf. > -- > > Shin-ya Ayukawa schrieb: >> Dear Prof. Blaha, >> Thank you for your kind reply. >> I'm afraid to say it seems like my explanation causes >> misunderstanding. >> "several calculations" doesn't mean "in the middle of a >> calculation", but >> "several sessions". SCF cycles run in each session. >> I have tried to optimize the RMT parameters in the hydride. >> Then, I set different RMT parameters in several sessions with same >> other >> parameters, for example, space group, lattice parameter, mixing >> factor.... >> Next, I have set the energy parameter in case.in1 to EF for >> converged sessions >> and rerun lapw1, lapw2. >> It looks like below >> RMT RMT RMT after x lapw1 >> Session 1 : Sr 2.4 Pd 1.7 H 1.4 ---> O.K. >> Session 2 : Sr 2.4 Pd 1.7 H 1.5 ---> O.K. >> Session 3 : Sr 2.4 Pd 1.7 H 1.6 ---> 'SELECT' - no energy >> limits found for L= 0 >> Session 4 : Sr 2.4 Pd 1.7 H 1.7 ---> O.K. >> Session 5 : Sr 2.4 Pd 1.7 H 1.8 ---> O.K. >> Session 6 : Sr 2.4 Pd 1.8 H 1.4 ---> 'SELECT' - no energy >> limits found for L= 0 >> . >> . >> . >> So, do I have to run again SCF cycles using EF for Session 3 and 6 ? >> Thanking for your help in advance. >> Regards, >> Shin-ya Ayukawa >> _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ >> Shin-ya Ayukawa >> Department of Applied Physics >> Tohoku University >> e-mail : ayu at teion.apph.tohoku.ac.jp >> Tel : +81-22-795-7977 >> FAX : +81-22-795-7975 >> _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ >> On 2010/03/12, at 22:25, Peter Blaha wrote: >>> >>>> I have set the energy parameter in case.in1 to EF and rerun >>>> lapw1, lapw2 >>>> for several calculations using different RMT parameters (other >>>> parameters >>>> are same). >>> >>> Of course you cannot change RMT "in the middle of a calculation". >>> (You have to use either clminter or reinitialize with init_lapw). >>> >>> >>>> The results are fine in some calculations. But errors (no energy >>>> limits found >>>> for... and so on) are shown in lapw1 in other calculations. >>>> Then, I have changed >>>> 'STOP' to 'CONT' in case.in1 and rerun lapw1, but gone wrong. >>> >>> When you want to fix an energy parameter at a certain energy, you >>> MUSTNOT "search", >>> i.e. the corresponding line must contain 0.000 for the search like: >>> 0 .73062 0.000 CONT 1 >>> >>>> Do I have to run again SCF cycles with using reduced mixing >>>> factor and >>>> EF decided by first SCF cycles? >>> >>> No, of course not. You are NOT interested in the new >>> eigenvalues,.... only >>> in the radial wave function at EF. >>> You would just change in1, rerun (for one k-point only) x lapw1 >>> and x lapw2 >>> and take radwf. >>> -- >>> >>> 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/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
