Hi Pietro, Yes, the band gap obtained from the dos.x is consistent with the projwfc.x. And the k-point mesh was well converged in the scf computation, which is further used (charge density) for the NSCF calculations. Thanks for the correction of the ecutrho value. Kind regards Habib
From: [email protected] [mailto:[email protected]] On Behalf Of Pietro Delugas Sent: 09 September 2016 17:49 To: PWSCF Forum <[email protected]> Subject: Re: [Pw_forum] Inconsistency between DOS and Band structure Hi Habib there were too many k-points so the program is not printing out the eigenvalues in the standard ouput, but if I understand correctly, the dos computed with dos.x is in agreement with the pdoses computed with projwfc.x, is it right ? It's hard to understand what went wrong, I would check that the k-point mesh used for the selfconsistent computation was well converged and that I have been using the same charge density ( and that it is a correct one) for bands and dos non-scf calculations. Just one more thing which, likely has nothing to do with your problem: when you use norm-conserving pseudopotential there is no use in setting a value of ecutrho in the input. greetings -pietro On 09/09/2016 18:05, Ullah, Habib wrote: Dear Pietro, Thanks for your reply and guidance. Yes, first I did the NSCF simulation, and after that the dos.x and Projwfc.x; kindly have a look on the attached non-scf output file. Kind regards Habib From: [email protected]<mailto:[email protected]> [mailto:[email protected]] On Behalf Of Pietro Delugas Sent: 09 September 2016 16:43 To: PWSCF Forum <[email protected]><mailto:[email protected]> Subject: Re: [Pw_forum] Inconsistency between DOS and Band structure Hi Habib You should have a look to the eigenvalues you obtained in the non self consistent computation you made before doing the pdos. Have you tried to compute the dos using the dos.x program using those same eigenvalues ? Also check, in the standard output of projwfc.x what are the projections for the eigenfunctions close to the band edges Greetings - Pietro Il 09 set 2016 5:01 PM, "Ullah, Habib" <[email protected]<mailto:[email protected]>> ha scritto: Dear QE Users, I am calculating the DOS/PDOS and Band Structure of BiVO4 but getting different band gaps. i.e., in case of DOS/PDOS the band gap is 2.1 eV while in the band structure simulations, it is 1.40 eV. I am using the same pseudopotentials for these simulations. Any one knows, where I am doing the mistake?? Kind regards Habib The input/script for the PDOS is! &PROJWFC outdir = '/home/ISAD/hu203/Test/BiVO4/' , prefix = 'BiVO4' degauss = 0.02, filpdos = 'BiVO4.pdos' , Emin = -25.0, Emax = 25.0, DeltaE = 0.01, / While for the band structure simulations, the input is! &CONTROL calculation='bands', outdir='/home/ISAD/hu203/Bismuth/BiVO4_Bulk/Optimized-BiVO4/', prefix='BiVO4-bulk', pseudo_dir='/home/ISAD/hu203/habib/espresso-5.0.3/pseudo/', verbosity='high', tstress=.false., tprnfor=.false., / &SYSTEM ibrav=6, celldm(1)=9.7264200532d0, celldm(3)=2.2773654464d0, nat=24, ntyp=3, ecutwfc=50.0d0, ecutrho=500.0d0, input_dft='LDA', occupations='smearing', smearing='Marzari-Vanderbilt', degauss=0.002000d0, / &ELECTRONS diagonalization='david', conv_thr=1d-06, mixing_mode='plain', mixing_beta=0.700d0, / &IONS ion_dynamics='bfgs' / &CELL cell_dynamics='bfgs' / ATOMIC_SPECIES Bi 208.980000d0 Bi.pz-hgh.UPF O 15.999400d0 O.pz-hgh.UPF V 50.941500d0 V.pz-n-nc.UPF ATOMIC_POSITIONS {alat} Bi -0.000000471 0.249996017 1.423344718 Bi 0.000000471 0.750003983 0.854020728 Bi 0.500000213 0.749997379 0.284678980 Bi 0.499999787 0.250002621 1.992686467 V -0.000003024 0.249994359 0.284670658 V 0.000003024 0.750005641 1.992694788 V 0.499995001 0.749991398 1.423364351 V 0.500004999 0.250008602 0.854001096 O 0.155441724 0.505701408 0.475790644 O 0.844558291 0.494298592 1.801574768 O 0.344551861 0.494281095 1.614473212 O 0.655448139 0.505718905 0.662892234 O 0.244301959 0.405442926 1.045129589 O 0.755698041 0.594557074 1.232235857 O 0.255708742 0.594561054 2.183807364 O 0.744291258 0.405438946 0.093558117 O 0.655440753 1.005707807 1.614459537 O 0.344559247 -0.005707807 0.662905910 O 0.844558823 -0.005710586 0.475801005 O 0.155441192 1.005710586 1.801564407 O 0.744296280 0.905441554 2.183811886 O 0.255703720 0.094558431 0.093553594 O 0.755708996 0.094565293 1.045123098 O 0.244291004 0.905434692 1.232242348 K_POINTS {crystal_b} 11 0.0000000000 0.0000000000 0.0000000000 50 ! G 0.0000000000 0.5000000000 0.0000000000 50 ! X 0.0000000000 0.5000000000 0.5000000000 50 ! R 0.0000000000 0.0000000000 0.5000000000 50 ! Z 0.0000000000 0.0000000000 0.0000000000 50 ! G 0.5000000000 0.5000000000 0.0000000000 50 ! M 0.5000000000 0.5000000000 0.5000000000 50 ! A 0.0000000000 0.0000000000 0.5000000000 50 ! Z 0.5000000000 0.0000000000 0.5000000000 50 ! R 0.5000000000 0.0000000000 0.0000000000 50 ! X 0.0000000000 0.0000000000 0.0000000000 50 ! G _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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