Hi Krishnendu, Thank you very much.
On Mon, Aug 1, 2016 at 10:29 AM, Krishnendu Ghosh <[email protected]> wrote: > You included semicore d states from Ga. That's giving 5 orbitals. > On Aug 1, 2016 1:24 PM, "Mohammad Abu Raihan Miah" <[email protected]> > wrote: > >> Hi all, >> >> I am currently doing simulation to calculate the band structure of GaAs. >> I use the basic primitive cell to simulate. >> >> In order to calculate the band structure I need to specify the number of >> bands, nbnd parameter. Now as far as I understand, For GaAs there are 4 >> valence electrons per atom. So for a 2 atom primitive cell, the default >> value of nbnd should be 4. But instead I get the default value of nbnd as 9 >> (I checked the value from output file as for each k, 9 eigen energy value >> is calculated) >> >> My input file as follows: >> >> >> &CONTROL >> calculation='scf', >> outdir='out_bulk', >> prefix='GaAs_2', >> pseudo_dir='.', >> verbosity='low', >> tstress=.false., >> tprnfor=.false., >> / >> >> &SYSTEM >> ibrav=2, >> celldm(1)=10.6839445905d0, >> nat=2, >> ntyp=2, >> ecutwfc=50.0d0, >> ecutrho=400.0d0, >> input_dft='PBE', >> / >> >> &ELECTRONS >> diagonalization='david', >> conv_thr=1d-06, >> mixing_mode='plain', >> mixing_beta=0.700d0, >> / >> >> ATOMIC_SPECIES >> As 74.921600d0 As.pbe-n-rrkjus_psl.0.2.UPF >> Ga 69.723000d0 Ga.pbe-dn-rrkjus_psl.0.2.UPF >> >> ATOMIC_POSITIONS {alat} >> Ga 0.0000000000d0 0.0000000000d0 0.0000000000d0 >> As 0.2500000000d0 0.2500000000d0 0.2500000000d0 >> >> K_POINTS {automatic} >> 8 8 8 0 0 0 >> >> >> Could anyone please explain that to me? >> >> Thank you very much. >> >> Best, >> -- >> Mohammad Abu Raihan Miah >> PhD Student >> Department of Electrical and Computer Engineering (ECE) >> <http://www.ece.ucsd.edu/> >> University of California, San Diego <http://www.ucsd.edu/> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Mohammad Abu Raihan Miah PhD Student Department of Electrical and Computer Engineering (ECE) <http://www.ece.ucsd.edu/> University of California, San Diego <http://www.ucsd.edu/>
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
