Dear all, Thanks for your quick apply and you are really helpful. I’m new to quantum espresso and make such a mistake.
Best, Tiangang On March 24, 2019 at 3:57:17 PM, Ari P Seitsonen ([email protected]) wrote: Dar Tiagang, I guess that the value 'celldm(3)= 10.431292329' should actually be 1.46419098375312488028, as it is interpreted as c/a, not simply c. If you use the variables 'a' and 'c' in the input they are the absolute lengths of the cell vectors and in Ångström. Just my guess... Greetings from Paris, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Sat, 23 Mar 2019, Tiangang Zhou wrote: > > Hello all, > > I'm working on the beta-FeSe system. In the first step I have done a simple LDA calculation. Unfortunately, after > adjusting ecutwfc and scf K_POINTS, I can’t get the relatively accurate result compared to VASP and wien2k (the > result of VASP and wien2k agree well on the fermi surface). It’s likely that the pseudopotential has some problem > or I miss some key steps. The input files are listed below. > > fe_se.scf.in > ``` > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='fe_se', > pseudo_dir = '/home/tgzhou/softwares/qe_release_6.4/pseudo/', > outdir='tempdir/' > / > &system > ibrav= 6, celldm(1)= 7.124270293115536, celldm(3)= 10.431292329, > nat= 4, ntyp= 2, > ecutwfc = 120.0, > localization_thr = 0.01, > occupations='smearing', smearing='mp', degauss=0.02 > / > &electrons > mixing_beta = 0.7, > conv_thr = 1.0d-10 > / > ATOMIC_SPECIES > Fe 55.845 Fe.pz-n-kjpaw_psl.1.0.0.UPF > Se 78.96 Se.pz-n-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS crystal > Fe 0.000000000 0.000000000 0.000000000 > Fe 0.500000000 0.500000000 0.000000000 > Se 0.000000000 0.500000000 0.768115942 > Se 0.500000000 0.000000000 0.231884057 > K_POINTS automatic > 8 8 4 0 0 0 > ``` > > fe_se.band.in > ``` > &control > calculation='bands' > pseudo_dir = '/home/tgzhou/softwares/qe_release_6.4/pseudo/', > outdir='tempdir/', > prefix='fe_se' > / > &system > ibrav= 6, celldm(1)= 7.124270293115536, celldm(3)= 10.431292329, > nat= 4, ntyp= 2, > ecutwfc = 120.0, > nbnd=20 > / > &electrons > / > ATOMIC_SPECIES > Fe 55.845 Fe.pz-n-kjpaw_psl.1.0.0.UPF > Se 78.96 Se.pz-n-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS crystal > Fe 0.000000000 0.000000000 0.000000000 > Fe 0.500000000 0.500000000 0.000000000 > Se 0.000000000 0.500000000 0.768115942 > Se 0.500000000 0.000000000 0.231884057 > K_POINTS crystal_b > 4 > 0.0 0.0 0.0 50 > 0.5 0.0 0.0 50 > 0.5 0.5 0.0 50 > 0.0 0.0 0.0 1 > ``` > > > The band structure is in the path \Gamma-X-M-\Gamma. And those two have some similarity but the qe FeSe band are > much more narrow. > > qe FeSe band structure https://drive.google.com/file/d/1wG1Nm-f5v03-kfefJoPZ4gSD4rYaJSQa/view > vasp FeSe band structure https://drive.google.com/file/d/1T0iNg7oecpey2dD6BB9iNrvjS6rm7Mnr/view > > > Best, > > Tiangang Zhou > School of Physics > Peking University > > >_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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