By the way, Cs 5p exhibits a nice spin-orbit splitting in all experiments Ciao Gerhard
==================================== Dr. Gerhard H. Fecher Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Stefaan Cottenier [Stefaan.Cottenier at UGent.be] Gesendet: Montag, 13. Februar 2012 08:59 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] bug for Cs LO ? OK, I got it. Thanks! Stefaan On 12/02/2012 21:57, Peter Blaha wrote: > One has to make a decision whether a certain state should be treated by > an extra LO or as "normal" valence and the criterium is its energy in an > atom. > Cs-p states are just on the border. > > You are absolutely correct: > > for Cs metal one should add a LO. > > However, for ionic Cs compounds the 5p semicore state comes even closer > to EF (just 5 eV below EF) and putting an extra LO might be dangerous > and lead to ghostbands. > > I do not see an easy "optimal" solution for this problem and one has to > live with some "handwork". > >> It seems my question was formulated in a misleading way. It was not >> about what -in1ef does or does not do, but rather about why the default >> case.in1 for bulk Cs looks the way it does. I'm only rarely disappointed >> by the case.in1 which is proposed by default -- bulk Cs is the >> exception. When inspecting case.scf, it looks pretty obvious that there >> should be a p-LO (fully occupied p-orbitals only 0.8 Ry below E_Fermi). >> The small QTL-B warning is consistent with this. And the resulting E(V) >> curve without p-LO is really noisy. Yet the default case.in1 has only >> the valence p. That does not look right, or at least: not optimal. >> >> Stefaan >> >> >> >>> Am 11.02.2012 11:19, schrieb Stefaan Cottenier: >>>> >>>> When running a straightforward calculation for bcc-Cs (case.struct >>>> pasted underneath) with the -in1ef switch, the following case.in1 is >>>> generated: >>>> >>>> WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) >>>> 7.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT >>>> -.0792 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) >>>> 2 -.0792 0.000 CONT 1 >>>> 2 -5.08 0.001 STOP 1 >>>> 0 -1.66 0.002 CONT 1 >>>> 0 -.0792 0.000 CONT 1 >>>> 1 -.0792 0.000 CONT 1 >>>> K-VECTORS FROM UNIT:4 -9.0 4.5 21 red emin/emax/nband >>>> >>>> There is only one linearization energy given for p-states (valence 6p). >>>> The semi-core 5p is missing, although it is correctly given in >>>> case.scf: >>>> >>>> :BAN00007: 7 -0.672053 -0.662419 1.00000000 >>>> :BAN00008: 8 -0.669460 -0.662395 1.00000000 >>>> :BAN00009: 9 -0.669324 -0.662351 1.00000000 >>>> >>>> This leads to a small QTL-B value, which triggers a warning only, yet >>>> which leads to intolerable scatter in the E(V) curve: >>>> >>>> QTL-B VALUE .EQ. 2.38282 in Band of energy -0.66932 ATOM= 1 L= 1 >>>> >>>> Adding the missing semi-core linearization energy manually does solve >>>> the problem. However, the fact that it is not put there automatically >>>> probably is due to a small bug? >>>> >>>> Stefaan >>>> >>>> >>>> bcc-Cs >>>> B LATTICE,NONEQUIV.ATOMS: 1 229 Im-3m >>>> MODE OF CALC=RELA unit=bohr >>>> 11.602049 11.602049 11.602049 90.000000 90.000000 90.000000 >>>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 >>>> MULT= 1 ISPLIT= 2 >>>> Cs1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55. >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> 0 NUMBER OF SYMMETRY OPERATIONS >>>> _______________________________________________ >>>> 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 > _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien