Thank you so much Matteo, it was very helpful, Nashmil On Tue, Jan 20, 2015 at 7:00 PM, <[email protected]> wrote:
> Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: Input for Quantum Espresso (Mohan maruthi sena) > 2. band gap calculation (Boateng Isaac Wiafe) > 3. unit of electrostatic potential (ahmet atay) > 4. halp (N Bolandhemat) > 5. Re: halp (Matteo Cococcioni) > 6. Re: band gap calculation (Giuseppe Mattioli) > 7. Re: unit of electrostatic potential (Giuseppe Mattioli) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 19 Jan 2015 19:11:09 +0530 > From: Mohan maruthi sena <[email protected]> > Subject: Re: [Pw_forum] Input for Quantum Espresso > To: PWSCF Forum <[email protected]> > Message-ID: > <CAGbPF0VfDCH=kAyWzoTwfsqks49xR= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Thank you very much sir for valuable time and reply. > > Thanks & Regards, > K. Mohan > > On Mon, Jan 19, 2015 at 1:47 PM, Carlo Nervi <[email protected]> wrote: > > > Dear Moan, > > please pay attention to the following points: > > 1. make sure you use the latest version of cif2qe.sh. It's an > experimental > > code with no time (from my side) to develop it, and time to time new bugs > > are fixed. > > 2. you have more than one structure in your cif file. Please simplify as > > much as you can your cif file, removing the unnecessary stuff. > Expecially > > leave only one structure. cif2qe.sh is not thinked to deal with multiple > > structure cif files. > > > > I tried cut the unecessary stuff from the cif cile: > > > > _audit_creation_method SHELXL-97 > > _chemical_name_systematic > > _chemical_name_common 'cellulose' > > _chemical_melting_point ? > > _chemical_formula_moiety 'C12 H14 O10' > > _chemical_formula_sum 'C12 H24 O10' > > _chemical_formula_weight 318.23 > > _symmetry_cell_setting 1 > > _symmetry_space_group_name_H-M 'P1' > > _cell_length_a 10.400(10) > > _cell_length_b 6.717(6) > > _cell_length_c 5.962(7) > > _cell_angle_alpha 80.37(5) > > _cell_angle_beta 118.08(5) > > _cell_angle_gamma 114.80(5) > > _cell_volume 333.3(6) > > _cell_formula_units_Z 1 > > _cell_measurement_temperature 293(2) > > _cell_measurement_reflns_used 255 > > _cell_measurement_theta_min 2.45 > > _cell_measurement_theta_max 21.10 > > _symmetry_cell_setting 1 > > _symmetry_space_group_name_H-M 'P1' > > > > loop_ > > _symmetry_equiv_pos_as_xyz > > 'x, y, z' > > > > loop_ > > _atom_site_label > > _atom_site_type_symbol > > _atom_site_fract_x > > _atom_site_fract_y > > _atom_site_fract_z > > _atom_site_U_iso_or_equiv > > _atom_site_adp_type > > _atom_site_occupancy > > _atom_site_symmetry_multiplicity > > _atom_site_calc_flag > > _atom_site_refinement_flags > > _atom_site_disorder_assembly > > _atom_site_disorder_group > > O51 O 0.239(2) 0.152(4) -0.044(6) 0.016(3) Uiso 1 1 d D . . > > C11 C 0.254(3) -0.054(4) 0.031(6) 0.016(3) Uiso 1 1 d D . . > > H11 H 0.1973 -0.1585 -0.1140 0.019 Uiso 1 1 calc R . . > > O11 O 0.416(3) -0.009(4) 0.157(5) 0.016(3) Uiso 1 1 d D . . > > C21 C 0.193(3) -0.143(4) 0.234(6) 0.016(3) Uiso 1 1 d D . . > > H21 H 0.2550 -0.0383 0.3792 0.019 Uiso 1 1 calc R . . > > C31 C 0.022(3) -0.174(5) 0.114(6) 0.016(3) Uiso 1 1 d D . . > > H31 H -0.0404 -0.2902 -0.0201 0.019 Uiso 1 1 calc R . . > > C41 C 0.000(2) 0.035(4) -0.003(6) 0.016(3) Uiso 1 1 d D . . > > H41 H 0.0464 0.1410 0.1359 0.019 Uiso 1 1 calc R . . > > C51 C 0.079(2) 0.138(4) -0.175(5) 0.016(3) Uiso 1 1 d D . . > > H51 H 0.0220 0.0485 -0.3333 0.019 Uiso 1 1 calc R . . > > C61 C 0.092(3) 0.374(4) -0.236(7) 0.016(3) Uiso 1 1 d D . . > > H61A H 0.1302 0.4540 -0.0814 0.019 Uiso 1 1 calc R . . > > H61B H 0.1664 0.4464 -0.3072 0.019 Uiso 1 1 calc R . . > > O21 O 0.211(4) -0.346(5) 0.313(7) 0.016(3) Uiso 1 1 d D . . > > O31 O -0.031(4) -0.243(7) 0.307(7) 0.016(3) Uiso 1 1 d D . . > > O61 O -0.059(4) 0.371(7) -0.413(7) 0.016(3) Uiso 1 1 d D . . > > O52 O 0.680(3) -0.158(4) 0.046(6) 0.016(3) Uiso 1 1 d D . . > > C12 C 0.766(3) 0.048(4) -0.026(6) 0.016(3) Uiso 1 1 d D . . > > H12 H 0.8462 0.1471 0.1231 0.019 Uiso 1 1 calc R . . > > O12 O 0.837(2) 0.003(5) -0.152(5) 0.016(3) Uiso 1 1 d D . . > > C22 C 0.650(3) 0.147(4) -0.218(6) 0.016(3) Uiso 1 1 d D . . > > H22 H 0.5732 0.0483 -0.3680 0.019 Uiso 1 1 calc R . . > > C32 C 0.566(3) 0.180(5) -0.086(6) 0.016(3) Uiso 1 1 d D . . > > H32 H 0.6442 0.2833 0.0593 0.019 Uiso 1 1 calc R . . > > C42 C 0.483(3) -0.038(4) 0.008(6) 0.016(3) Uiso 1 1 d D . . > > H42 H 0.3980 -0.1353 -0.1395 0.019 Uiso 1 1 calc R . . > > C52 C 0.596(3) -0.148(4) 0.175(5) 0.016(3) Uiso 1 1 d D . . > > H52 H 0.6716 -0.0623 0.3350 0.019 Uiso 1 1 calc R . . > > C62 C 0.512(4) -0.382(4) 0.231(7) 0.016(3) Uiso 1 1 d D . . > > H62A H 0.4236 -0.4600 0.0751 0.019 Uiso 1 1 calc R . . > > H62B H 0.5849 -0.4562 0.2993 0.019 Uiso 1 1 calc R . . > > O22 O 0.740(4) 0.352(5) -0.288(7) 0.016(3) Uiso 1 1 d D . . > > O32 O 0.455(4) 0.270(6) -0.261(7) 0.016(3) Uiso 1 1 d D . . > > O62 O 0.457(5) -0.387(6) 0.409(7) 0.016(3) Uiso 1 1 d D . . > > > > #END > > > > > > and the output from cif2qe.sh is: > > > > ! Generated by using cif2qe Version 1.1 - Date: Mon Jan 19 10:16:16 CET > > 2015 > > ! _symmetry_space_group_name_H-M = > > ! _symmetry_Int_Tables_number = > > ! _symmetry_cell_setting = 1 > > ! a=10.4 b=6.717 c=5.962 alpha=80.37 beta=118.08 gamma=114.8 > > ! Found by cif2qe: lattice = triclinic Space group = ibrav = 14 > > ! > > ! Symmetry found: > > ! 1 x, y, z [x] [ y] [ z] > > &CONTROL > > title = 't' > > calculation = 'relax' > > restart_mode = 'from_scratch' > > outdir = './1' > > pseudo_dir = '/home/nervi/PP' > > prefix = 't' > > disk_io = 'none' > > verbosity = 'default' > > etot_conv_thr = 0.0001 > > forc_conv_thr = 0.001 > > nstep = 400 > > tstress = .true. > > tprnfor = .true. > > / > > &SYSTEM > > ibrav = 0 > > nat = 36 > > ntyp = 3 > > ecutwfc = 50 > > ecutrho = 400 > > london = .true. > > london_s6 = 0.75 > > / > > &ELECTRONS > > electron_maxstep = 200 > > conv_thr = 1.0D-7 > > diago_thr_init = 1e-4 > > startingpot = 'atomic' > > startingwfc = 'atomic' > > mixing_mode = 'plain' > > mixing_beta = 0.5 > > mixing_ndim = 8 > > diagonalization = 'david' > > / > > &IONS > > ion_dynamics = 'bfgs' > > / > > > > ATOMIC_SPECIES > > O 15.9994000000 O.pbe-n-rrkjus_psl.0.1.UPF > > C 12.0107000000 C.pbe-n-rrkjus_psl.0.1.UPF > > H 1.0079000000 H.pbe-rrkjus_psl.0.1.UPF > > > > ATOMIC_POSITIONS crystal > > O 0.239000000000000 0.152000000000000 0.956000000000000 > > C 0.254000000000000 0.946000000000000 0.031000000000000 > > H 0.197300000000000 0.841500000000000 0.886000000000000 > > O 0.416000000000000 0.991000000000000 0.157000000000000 > > C 0.193000000000000 0.857000000000000 0.234000000000000 > > H 0.255000000000000 0.961700000000000 0.379200000000000 > > C 0.022000000000000 0.826000000000000 0.114000000000000 > > H 0.959600000000000 0.709800000000000 0.979900000000000 > > C 0.000000000000000 0.035000000000000 0.997000000000000 > > H 0.046400000000000 0.141000000000000 0.135900000000000 > > C 0.079000000000000 0.138000000000000 0.825000000000000 > > H 0.022000000000000 0.048500000000000 0.666700000000000 > > C 0.092000000000000 0.374000000000000 0.764000000000000 > > H 0.130200000000000 0.454000000000000 0.918600000000000 > > H 0.166400000000000 0.446400000000000 0.692800000000000 > > O 0.211000000000000 0.654000000000000 0.313000000000000 > > O 0.969000000000000 0.757000000000000 0.307000000000000 > > O 0.941000000000000 0.371000000000000 0.587000000000000 > > O 0.680000000000000 0.842000000000000 0.046000000000000 > > C 0.766000000000000 0.048000000000000 0.974000000000000 > > H 0.846200000000000 0.147100000000000 0.123100000000000 > > O 0.837000000000000 0.003000000000000 0.848000000000000 > > C 0.650000000000000 0.147000000000000 0.782000000000000 > > H 0.573200000000000 0.048300000000000 0.632000000000000 > > C 0.566000000000000 0.180000000000000 0.914000000000000 > > H 0.644200000000000 0.283300000000000 0.059300000000000 > > C 0.483000000000000 0.962000000000000 0.008000000000000 > > H 0.398000000000000 0.864700000000000 0.860500000000000 > > C 0.596000000000000 0.852000000000000 0.175000000000000 > > H 0.671600000000000 0.937700000000000 0.335000000000000 > > C 0.512000000000000 0.618000000000000 0.231000000000000 > > H 0.423600000000000 0.540000000000000 0.075100000000000 > > H 0.584900000000000 0.543800000000000 0.299300000000000 > > O 0.740000000000000 0.352000000000000 0.712000000000000 > > O 0.455000000000000 0.270000000000000 0.739000000000000 > > O 0.457000000000000 0.613000000000000 0.409000000000000 > > > > K_POINTS automatic > > 1 2 2 0 0 0 > > > > CELL_PARAMETERS > > 19.653151695476645 0.000000000000000 0.000000000000000 > > -5.324227082441216 11.522683134265510 0.000000000000000 > > -5.303208047623142 -0.374229849785373 9.933328808172122 > > > > > > Hope this helps, > > Carlo > > > > > > 2015-01-19 2:32 GMT+01:00 Mohan maruthi sena <[email protected]>: > > > >> Dear Ari Paavo Seitsonen, > >> Thank you sir for a reply. My apologies for not providing the input > file. > >> I want to create a slab structure from the bulk structure. > >> > >> 1) I have understood that, if slab structure is in xy plane and if we > add > >> +10 angstorms to the structure will suffice the need. [ the two slabs > will > >> be separated by 10 angstorms] > >> > >> 2) Please find the attached input obtained as output form cif2qsh. > >> > >> > >> Thank you so much for a reply, > >> > >> with regards, > >> K. Mohan > >> > >> On Mon, Jan 19, 2015 at 3:45 AM, Ari P Seitsonen < > [email protected]> > >> wrote: > >> > >>> > >>> Dear Mohan maruthi sena, > >>> > >>> I do not have an opportunity to look at your .cif-file in detail just > >>> now, and you do not provide the full input file, so I can just guess > with > >>> two errors that I am particularly good at doing myself: > >>> > >>> - Are your atomic coordinates in the crystal coordinates? Does your > >>> input file have the correct option for that? > >>> > >>> - Maybe your .cif file contains fractional occupations and thus > several > >>> configurations with different atomic positions might be possible; I do > not > >>> know what 'cif2qe.sh' would do in that case. > >>> > >>> Constructing the input file starting from a pdb file would probably > >>> not be too tedious (one might lose some symmetries, however, if > present as > >>> the pdb uses few digits in the atomic positions, in Angstroms if I am > not > >>> wrong). I do not fully understand your question 2), do you mean that > the > >>> structure that you built from the .cif file is a slab structure? Or > that > >>> the .cif contains a bulk structure and you want to create a slab > starting > >>> from that input? Well, you have first to determine the direction along > the > >>> surface of the slab and its normal (orthogonal to the surface), and > then > >>> add 10 Angstroms or more in that direction (and naturally adjust the > >>> coordinates if they are in crystal coordiates). > >>> > >>> Hopefully this helps you at least a little bit forward. > >>> > >>> Greetings from Rome, > >>> > >>> apsi > >>> > >>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > >>> -=*=-=*=-=*=-=*=- > >>> Ari Paavo Seitsonen / [email protected] / > >>> http://www.iki.fi/~apsi/ > >>> Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris > >>> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > >>> > >>> > >>> > >>> On Sun, 18 Jan 2015, Mohan maruthi sena wrote: > >>> > >>> Hi all, > >>>> I recently started using espresso. I want to optimize a > >>>> crystal structure. By looking at the previous posts , I tried to > >>>> use cif2qe.sh script to convert from .cif to .inp file. I tried with > >>>> various examples and it was working. I could not prepare inp > >>>> file for the attached cif file. I have visualized the cif file in > >>>> vesta, gaussian and then saved those .cif file. It prepared input > >>>> files but the atoms are too close. > >>>> > >>>> 1) Can some please let me how to give prepare input file for espresso > >>>> 5.1.1, using cif or pdb file? > >>>> > >>>> 2) If want to create a slab structure and maintain 10 angstorms > >>>> distance between the slabs? How can i do this in espresso? > >>>> > >>>> 3) I have used the following server (http://j-ice.sourceforge.net/ > >>>> ondemand/index.html) but could not get the input file. > >>>> > >>>> Please find the attached cif and espresso input files. > >>>> > >>>> > >>> _______________________________________________ > >>> 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 > >> > > > > > > > > -- > > > > ------------------------------------------------------------ > > Prof. Carlo Nervi [email protected] Tel:+39 0116707507/8 > > Fax: +39 0116707855 - Dipartimento di Chimica, via > > P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/ > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150119/eb0b07ca/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Mon, 19 Jan 2015 17:05:15 +0000 (UTC) > From: Boateng Isaac Wiafe <[email protected]> > Subject: [Pw_forum] band gap calculation > To: "[email protected]" <[email protected]> > Message-ID: > < > 1424298845.756631.1421687115323.javamail.ya...@jws10788.mail.gq1.yahoo.com > > > > Content-Type: text/plain; charset="utf-8" > > Dear All, > I am trying to calculate the band gap from a density of states (DOS) plot > for LaFeO3 but haven't been successful. > > Upon reading around I find out that the band gap is the energy difference > between the Conduction band minimum and the Valence band maximum. > >From the DOS plot below, is it right for? me to use a metre rule (*though > sounds funny*) to measure the difference between the peaks/ bands at the > fermi level (E-Ef)? > Please direct me if there is a better way of calculating it. > Thanks > > > > > > > > > .. > Isaac Wiafe Boateng |Graduate Student > Department of Chemistry, Theoretical and Computational Chem. Lab > KNUST, Kumasi - Ghana > +233 (0) 275 632712 > Alt. e-mail: [email protected] > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150119/1b52527b/attachment-0001.html > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: datauri-file.png > Type: image/png > Size: 56916 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20150119/1b52527b/attachment-0001.png > > ------------------------------ > > Message: 3 > Date: Tue, 20 Jan 2015 05:53:00 +0200 > From: ahmet atay <[email protected]> > Subject: [Pw_forum] unit of electrostatic potential > To: [email protected] > Message-ID: > <CAOiSWiUvdjsY= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Dear QE Users, > I try to calculate average electrostatic potential of GaN/AlN > superlattices (001). > I have performed pw.x, pp.x (plot_num=1) and average.x, respectively. > Lastly, I have curved V_average(?) - Z(Angstrom) graph. So far everything > is okay. But I couldn t be sure that unit of V_average is Ryd. or eV. > > I think V_average axis is Rydberg . am I Right ? > > > Ahmet ATAY > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150120/2c537217/attachment-0001.html > > ------------------------------ > > Message: 4 > Date: Tue, 20 Jan 2015 14:50:01 +0800 > From: N Bolandhemat <[email protected]> > Subject: [Pw_forum] halp > To: [email protected] > Message-ID: > < > caa8hqkzwchxe8wqhiybmlps26_eicy_b8_zyfjcvou5tyrf...@mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear all > I am calculating the FM and AFM properties of CdCr2O4 with the 4 atoms of > Cr in fourteen-atom CdCr2O4 unit cell.In order to run the scf calculation > for FM in a cubic structure I have a few problems if anyone can help me: 1. > how can I find the actual number of starting_magnetization? 2. how can I > identify the different Cr (1 and 2) in the ATOMIC_POSITION as i have 4 Cr? > (below is the scf code of my compound and fallowing that the NiO magnetic > example that I am fallowing) > > scf code of CdCr204(FM) > &control > calculation='scf' > / > &system > ibrav = 2, > celldm(1)= 16.3782, > . > . > nspin=2, > starting_magnetization(1)= ? > starting_magnetization(2)= ? > / > &ELECTRONS > > / > CELL_PARAMETERS > > ATOMIC_SPECIES > Cr1 51.9961 Cr.pbe-sp-van.UPF > Cr2 51.9961 Cr.pbe-sp-van.UPF > Cd 112.411 Cd.pbe-n-van.UPF > O 15.9994 O.pbe-van_ak.UPF > ATOMIC_POSITIONS (crystal) > Cr ? 0.500000000 0.000000000 0.500000000 > Cr ? 0.000000000 0.500000000 0.500000000 > Cr ? 0.500000000 0.500000000 0.000000000 > Cr ? 0.500000000 0.500000000 0.500000000 > Cd 0.125000000 0.125000000 0.125000000 > Cd 0.875000000 0.875000000 0.875000000 > O 0.731036464 0.731036464 0.731036464 > O 0.268963536 0.268963536 0.693109391 > O 0.268963536 0.693109391 0.268963536 > O 0.693109391 0.268963536 0.268963536 > O 0.731036464 0.306890609 0.731036464 > O 0.306890609 0.731036464 0.731036464 > O 0.268963536 0.268963536 0.268963536 > O 0.731036464 0.731036464 0.306890609 > > scf code of NiO(FM) > > &control > pseudo_dir = '../../pseudo', > outdir='../../tmp' > prefix='nio', > / > &system > nspin=2, > starting_magnetization(2)= 0.5, > starting_magnetization(3)=0.5, > / > &electrons > / > CELL_PARAMETERS > ATOMIC_SPECIES > O 1. O.pbe-rrkjus.UPF > Ni1 1. Ni.pbe-nd-rrkjus.UPF > Ni2 1. Ni.pbe-nd-rrkjus.UPF > ATOMIC_POSITIONS crystal > O 0.25 0.25 0.25 > O 0.75 0.75 0.75 > Ni1 0.0 0.0 0.0 > Ni2 0.5 0.5 0.5 > K_POINTS automatic > 4 4 4 0 0 0 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150120/ca4c88fd/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Tue, 20 Jan 2015 10:03:08 +0100 > From: Matteo Cococcioni <[email protected]> > Subject: Re: [Pw_forum] halp > To: PWSCF Forum <[email protected]> > Message-ID: > < > camzasghyprq3m-m4smtzl+e5tt+m-90ha+b5souy0idzga5...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > I do not know anything about this compound. I assume you want to > distinguish Cr atoms into two groups to assign them opposite magnetization > (for the AFM case), is this right? > If this is the case you do not have any problem for the FM as all the Cr > can be treated as of the same kind and assigned the same magnetization. In > any case you just need a starting_magnetization (between 0 and 1) for each > kind of Cr different from 0, the value is not very important (it is > re-computed anyway during the calculation). If you read the manual you find > plenty of explanation about this. > In the AFM case you just need to assign half of them spin up and the other > half spin down (positive or negative starting_magnetization, respectively), > after specifying them as of two different kinds (albeit corresponding to > the same pseudopotential, as in the NiO case). Of course, the energy will > probably change depending on which ones you pick as up and downs, but it is > your job to find the ground state magnetic configuration of the system. > > hope this helps clarifying your questions. > > Please share your name and affiliation. > > Matteo > > > > On Tue, Jan 20, 2015 at 7:50 AM, N Bolandhemat <[email protected]> > wrote: > > > Dear all > > I am calculating the FM and AFM properties of CdCr2O4 with the 4 atoms of > > Cr in fourteen-atom CdCr2O4 unit cell.In order to run the scf calculation > > for FM in a cubic structure I have a few problems if anyone can help me: > 1. > > how can I find the actual number of starting_magnetization? 2. how can I > > identify the different Cr (1 and 2) in the ATOMIC_POSITION as i have 4 > Cr? > > (below is the scf code of my compound and fallowing that the NiO magnetic > > example that I am fallowing) > > > > scf code of CdCr204(FM) > > &control > > calculation='scf' > > / > > &system > > ibrav = 2, > > celldm(1)= 16.3782, > > . > > . > > nspin=2, > > starting_magnetization(1)= ? > > starting_magnetization(2)= ? > > / > > &ELECTRONS > > > > / > > CELL_PARAMETERS > > > > ATOMIC_SPECIES > > Cr1 51.9961 Cr.pbe-sp-van.UPF > > Cr2 51.9961 Cr.pbe-sp-van.UPF > > Cd 112.411 Cd.pbe-n-van.UPF > > O 15.9994 O.pbe-van_ak.UPF > > ATOMIC_POSITIONS (crystal) > > Cr ? 0.500000000 0.000000000 0.500000000 > > Cr ? 0.000000000 0.500000000 0.500000000 > > Cr ? 0.500000000 0.500000000 0.000000000 > > Cr ? 0.500000000 0.500000000 0.500000000 > > Cd 0.125000000 0.125000000 0.125000000 > > Cd 0.875000000 0.875000000 0.875000000 > > O 0.731036464 0.731036464 0.731036464 > > O 0.268963536 0.268963536 0.693109391 > > O 0.268963536 0.693109391 0.268963536 > > O 0.693109391 0.268963536 0.268963536 > > O 0.731036464 0.306890609 0.731036464 > > O 0.306890609 0.731036464 0.731036464 > > O 0.268963536 0.268963536 0.268963536 > > O 0.731036464 0.731036464 0.306890609 > > > > scf code of NiO(FM) > > > > &control > > pseudo_dir = '../../pseudo', > > outdir='../../tmp' > > prefix='nio', > > / > > &system > > nspin=2, > > starting_magnetization(2)= 0.5, > > starting_magnetization(3)=0.5, > > / > > &electrons > > / > > CELL_PARAMETERS > > ATOMIC_SPECIES > > O 1. O.pbe-rrkjus.UPF > > Ni1 1. Ni.pbe-nd-rrkjus.UPF > > Ni2 1. Ni.pbe-nd-rrkjus.UPF > > ATOMIC_POSITIONS crystal > > O 0.25 0.25 0.25 > > O 0.75 0.75 0.75 > > Ni1 0.0 0.0 0.0 > > Ni2 0.5 0.5 0.5 > > K_POINTS automatic > > 4 4 4 0 0 0 > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20150120/3573a349/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Tue, 20 Jan 2015 10:27:30 +0100 > From: Giuseppe Mattioli <[email protected]> > Subject: Re: [Pw_forum] band gap calculation > To: Boateng Isaac Wiafe <[email protected]>, PWSCF Forum > <[email protected]> > Message-ID: <3985649.PCQilpa83Q@amore2> > Content-Type: text/plain; charset="ISO-8859-1" > > > Dear Isaac > Why are you trying to extract the band gap value from the DOS? your DOS is > just a plot calculated by applying some broadening (Gaussian, ...) to the > eigenvalues. So look into the output of your calculation and find the > highest occupied eigenvalue and the lowest unoccupied eigenvalue. The > calculated > band gap is represented by their difference. If LaFeO3 is a direct gap > semiconductor both the values should be found at Gamma. Otherwise you should > first know where is the conduction band minimum (CBM) in the first > Brillouin zone, or you should use a thick mesh of k-points to be sure to > include the > CBM or a very close point. > N.B. Use verbosity="high" if you have more than 100 k-points in your > calculation and you do not see the eigenvalues printed in the output. If > you use > fixed occupations and nbnd>number of occupied states, then the code prints > the highest occupied and lowest unoccupied states in the output. > HTH > Giuseppe > > On Monday, January 19, 2015 05:05:15 PM Boateng Isaac Wiafe wrote: > > Dear All, > > I am trying to calculate the band gap from a density of states (DOS) > plot for LaFeO3 but haven't been successful. > > > > Upon reading around I find out that the band gap is the energy > difference between the Conduction band minimum and the Valence band maximum. > > > > >From the DOS plot below, is it right for me to use a metre rule > (*though sounds funny*) to measure the difference between the peaks/ bands > at the > > >fermi level (E-Ef)? > > Please direct me if there is a better way of calculating it. > > Thanks > > > > > > > > > > > > > > > > > > .. > > Isaac Wiafe Boateng |Graduate Student > > Department of Chemistry, Theoretical and Computational Chem. Lab > > KNUST, Kumasi - Ghana > > +233 (0) 275 632712 > > Alt. e-mail: [email protected] > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > > > > ------------------------------ > > Message: 7 > Date: Tue, 20 Jan 2015 10:29:24 +0100 > From: Giuseppe Mattioli <[email protected]> > Subject: Re: [Pw_forum] unit of electrostatic potential > To: PWSCF Forum <[email protected]> > Message-ID: <3566441.5XLu7TzYxD@amore2> > Content-Type: text/plain; charset="ISO-8859-1" > > > Dear Ahmet > Yes, you are. > Please sign always your posts to this forum also with your scientific > affiliation. > HTH > Giuseppe > > On Tuesday, January 20, 2015 05:53:00 AM ahmet atay wrote: > > Dear QE Users, > > I try to calculate average electrostatic potential of GaN/AlN > > superlattices (001). > > I have performed pw.x, pp.x (plot_num=1) and average.x, respectively. > > Lastly, I have curved V_average(?) - Z(Angstrom) graph. So far > everything > > is okay. But I couldn t be sure that unit of V_average is Ryd. or eV. > > > > I think V_average axis is Rydberg . am I Right ? > > > > > > Ahmet ATAY > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 90, Issue 20 > **************************************** >
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