Dear Dr. Tran, Thank you for your clear explanation.
> Hartree-Fock Hamiltonian, therefore the number of states in case.vectorhf > can only be smaller (typically much smaller) than the number of states in > case.vector. > It is obviously useless to choose for emax in case.int a value which is > larger than the energy of the highest state in case.vector(hf). This is clearly consistent with my result. I will set the nband to (slightly) larger number to plot the higher energy conduction bands, Thank you very much for your help. with best regards, Shinichi Nishimura On 2013/09/19, at 16:38, t...@theochem.tuwien.ac.at wrote: > For LDA/GGA calculations, emax in case.in1 determines how many states > are calculated and stored in case.vector (used for DOS plotting). > The corresponding energies are printed in case.energy. > > For hybrid calculations (-hf), this is nband in case.inhf which determines > the number of states stored in case.vectorhf (used for DOS plotting). > The corresponding energies are in case.energyhf. nband means that nband > LDA/GGA orbitals in case.vector will be used as basis functions for the > Hartree-Fock Hamiltonian, therefore the number of states in case.vectorhf > can only be smaller (typically much smaller) than the number of states in > case.vector. > > It is obviously useless to choose for emax in case.int a value which is > larger than the energy of the highest state in case.vector(hf). > > For DOS plotting you need to use -hf: > x lapw2 -qtl -hf (-up/dn) > x tetra -hf (-up/dn) > > F. Tran > > For DOS plotting, > > > On Thu, 19 Sep 2013, 西村 真一 wrote: > >> Dear Dr. Tran and WIEN2k community, >> >> I have a question related to this topic. >> >> DOS plot with the "-hf" switch is truncated at a lower energy than Emax >> value in the case.int file. >> The Emax in "-hf" mode is determined by the "nband" variable in case.inhf >> file? >> >> Could you please tell me the detailed definition of the DOS plot generation >> with full hybrid functional calculation? >> >> Thank you in advance >> >> Shinichi Nishimura >> >> >> On 2013/09/19, at 1:13, t...@theochem.tuwien.ac.at wrote: >> >>> Hi, >>> >>> For DOS calculation with full hybrid functionals you need to >>> execute lapw2 and tetra with -hf: >>> x lapw2 -qtl -hf (-up/dn) >>> x tetra -hf (-up/dn) >>> >>> Maybe this was the problem. This is not explained in the users's guide, >>> but we will add a paragraph about that soon. >>> >>> F. Tran >>> >>> On Wed, 18 Sep 2013, abdel Mar.. wrote: >>> >>>> dear Wien2k community, >>>> i'm interested on the calculation of gap for 4f materials with hybrid >>>> functional. >>>> (1) with onsite B3PW91 >>>> (2) with full hybrid B3PW91 >>>> for (1) the value with grep GAP case.scf in agreement with difference >>>> betwwen (the top) VB >>>> and (the bottom) of CB in Total DOS plot, also in agrement with expt. >>>> value ~ 3eV >>>> for (2) i have 2 values >>>> big one with grep GAP in the scf file ~ 3.4 eV >>>> small from total DOS plot ~ 0.8 eV >>>> can any one tell me please where this difference comes from for the same >>>> full hybrid functional >>>> and between on site and full hybrid functional? >>>> Regards >>>> >>>> M. >>> _______________________________________________ >>> 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 >> _______________________________________________ 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