[Pw_forum] Pw_forum Digest, Vol 90, Issue 20
N Bolandhemat
bolandhemat.n at gmail.com
Tue Jan 20 13:09:01 CET 2015
Thank you so much Matteo, it was very helpful, Nashmil
On Tue, Jan 20, 2015 at 7:00 PM, <pw_forum-request at pwscf.org> wrote:
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> 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 <maruthi.sena at gmail.com>
> Subject: Re: [Pw_forum] Input for Quantum Espresso
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAGbPF0VfDCH=kAyWzoTwfsqks49xR=
> 1UXFACWKkbw1Xyw4gj4A at mail.gmail.com>
> 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 <carlo.nervi at unito.it> 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 <maruthi.sena at gmail.com>:
> >
> >> 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 <
> Ari.P.Seitsonen at iki.fi>
> >> 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 / Ari.P.Seitsonen at iki.fi /
> >>> 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
> >>> Pw_forum at pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> >
> > ------------------------------------------------------------
> > Prof. Carlo Nervi carlo.nervi at unito.it 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
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> Message: 2
> Date: Mon, 19 Jan 2015 17:05:15 +0000 (UTC)
> From: Boateng Isaac Wiafe <boatengisaacwiafe at yahoo.com>
> Subject: [Pw_forum] band gap calculation
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID:
> <
> 1424298845.756631.1421687115323.JavaMail.yahoo at 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: boatengisaacwiafe at gmail.com
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> ------------------------------
>
> Message: 3
> Date: Tue, 20 Jan 2015 05:53:00 +0200
> From: ahmet atay <aty.ahmt at gmail.com>
> Subject: [Pw_forum] unit of electrostatic potential
> To: pw_forum at pwscf.org
> Message-ID:
> <CAOiSWiUvdjsY=
> ZCLQXFM-VD-SNkMk7Wr6xnfF1toWZaguKYpAQ at mail.gmail.com>
> 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
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> ------------------------------
>
> Message: 4
> Date: Tue, 20 Jan 2015 14:50:01 +0800
> From: N Bolandhemat <bolandhemat.n at gmail.com>
> Subject: [Pw_forum] halp
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAA8hQkzWCHxE8wqHiYBmLps26_EicY_B8_ZYfJcVou5Tyrf5Og at 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
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> ------------------------------
>
> Message: 5
> Date: Tue, 20 Jan 2015 10:03:08 +0100
> From: Matteo Cococcioni <matteo at umn.edu>
> Subject: Re: [Pw_forum] halp
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAMZASgHypRq3M-m4SmTZL+e5TT+m-90HA+B5soUY0iDzgA5_YA at 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 <bolandhemat.n at gmail.com>
> 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
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 6
> Date: Tue, 20 Jan 2015 10:27:30 +0100
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] band gap calculation
> To: Boateng Isaac Wiafe <boatengisaacwiafe at yahoo.com>, PWSCF Forum
> <pw_forum at pwscf.org>
> Message-ID: <3985649.PCQilpa83Q at 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: boatengisaacwiafe at gmail.com
>
> ********************************************************
> - 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: <giuseppe.mattioli at ism.cnr.it>
> 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 <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] unit of electrostatic potential
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <3566441.5XLu7TzYxD at 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: <giuseppe.mattioli at ism.cnr.it>
> http://www.ism.cnr.it/english/staff/mattiolig
> ResearcherID: F-6308-2012
>
>
>
> ------------------------------
>
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>
> End of Pw_forum Digest, Vol 90, Issue 20
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