<div dir="ltr">Thank you so much Matteo, it was very helpful, Nashmil<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jan 20, 2015 at 7:00 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
<br>
To subscribe or unsubscribe via the World Wide Web, visit<br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
or, via email, send a message with subject or body 'help' to<br>
<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
<br>
You can reach the person managing the list at<br>
<a href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br>
<br>
When replying, please edit your Subject line so it is more specific<br>
than "Re: Contents of Pw_forum digest..."<br>
<br>
<br>
Today's Topics:<br>
<br>
1. Re: Input for Quantum Espresso (Mohan maruthi sena)<br>
2. band gap calculation (Boateng Isaac Wiafe)<br>
3. unit of electrostatic potential (ahmet atay)<br>
4. halp (N Bolandhemat)<br>
5. Re: halp (Matteo Cococcioni)<br>
6. Re: band gap calculation (Giuseppe Mattioli)<br>
7. Re: unit of electrostatic potential (Giuseppe Mattioli)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 19 Jan 2015 19:11:09 +0530<br>
From: Mohan maruthi sena <<a href="mailto:maruthi.sena@gmail.com">maruthi.sena@gmail.com</a>><br>
Subject: Re: [Pw_forum] Input for Quantum Espresso<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAGbPF0VfDCH=kAyWzoTwfsqks49xR=<a href="mailto:1UXFACWKkbw1Xyw4gj4A@mail.gmail.com">1UXFACWKkbw1Xyw4gj4A@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Thank you very much sir for valuable time and reply.<br>
<br>
Thanks & Regards,<br>
K. Mohan<br>
<br>
On Mon, Jan 19, 2015 at 1:47 PM, Carlo Nervi <<a href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a>> wrote:<br>
<br>
> Dear Moan,<br>
> please pay attention to the following points:<br>
> 1. make sure you use the latest version of cif2qe.sh. It's an experimental<br>
> code with no time (from my side) to develop it, and time to time new bugs<br>
> are fixed.<br>
> 2. you have more than one structure in your cif file. Please simplify as<br>
> much as you can your cif file, removing the unnecessary stuff. Expecially<br>
> leave only one structure. cif2qe.sh is not thinked to deal with multiple<br>
> structure cif files.<br>
><br>
> I tried cut the unecessary stuff from the cif cile:<br>
><br>
> _audit_creation_method SHELXL-97<br>
> _chemical_name_systematic<br>
> _chemical_name_common 'cellulose'<br>
> _chemical_melting_point ?<br>
> _chemical_formula_moiety 'C12 H14 O10'<br>
> _chemical_formula_sum 'C12 H24 O10'<br>
> _chemical_formula_weight 318.23<br>
> _symmetry_cell_setting 1<br>
> _symmetry_space_group_name_H-M 'P1'<br>
> _cell_length_a 10.400(10)<br>
> _cell_length_b 6.717(6)<br>
> _cell_length_c 5.962(7)<br>
> _cell_angle_alpha 80.37(5)<br>
> _cell_angle_beta 118.08(5)<br>
> _cell_angle_gamma 114.80(5)<br>
> _cell_volume 333.3(6)<br>
> _cell_formula_units_Z 1<br>
> _cell_measurement_temperature 293(2)<br>
> _cell_measurement_reflns_used 255<br>
> _cell_measurement_theta_min 2.45<br>
> _cell_measurement_theta_max 21.10<br>
> _symmetry_cell_setting 1<br>
> _symmetry_space_group_name_H-M 'P1'<br>
><br>
> loop_<br>
> _symmetry_equiv_pos_as_xyz<br>
> 'x, y, z'<br>
><br>
> loop_<br>
> _atom_site_label<br>
> _atom_site_type_symbol<br>
> _atom_site_fract_x<br>
> _atom_site_fract_y<br>
> _atom_site_fract_z<br>
> _atom_site_U_iso_or_equiv<br>
> _atom_site_adp_type<br>
> _atom_site_occupancy<br>
> _atom_site_symmetry_multiplicity<br>
> _atom_site_calc_flag<br>
> _atom_site_refinement_flags<br>
> _atom_site_disorder_assembly<br>
> _atom_site_disorder_group<br>
> O51 O 0.239(2) 0.152(4) -0.044(6) 0.016(3) Uiso 1 1 d D . .<br>
> C11 C 0.254(3) -0.054(4) 0.031(6) 0.016(3) Uiso 1 1 d D . .<br>
> H11 H 0.1973 -0.1585 -0.1140 0.019 Uiso 1 1 calc R . .<br>
> O11 O 0.416(3) -0.009(4) 0.157(5) 0.016(3) Uiso 1 1 d D . .<br>
> C21 C 0.193(3) -0.143(4) 0.234(6) 0.016(3) Uiso 1 1 d D . .<br>
> H21 H 0.2550 -0.0383 0.3792 0.019 Uiso 1 1 calc R . .<br>
> C31 C 0.022(3) -0.174(5) 0.114(6) 0.016(3) Uiso 1 1 d D . .<br>
> H31 H -0.0404 -0.2902 -0.0201 0.019 Uiso 1 1 calc R . .<br>
> C41 C 0.000(2) 0.035(4) -0.003(6) 0.016(3) Uiso 1 1 d D . .<br>
> H41 H 0.0464 0.1410 0.1359 0.019 Uiso 1 1 calc R . .<br>
> C51 C 0.079(2) 0.138(4) -0.175(5) 0.016(3) Uiso 1 1 d D . .<br>
> H51 H 0.0220 0.0485 -0.3333 0.019 Uiso 1 1 calc R . .<br>
> C61 C 0.092(3) 0.374(4) -0.236(7) 0.016(3) Uiso 1 1 d D . .<br>
> H61A H 0.1302 0.4540 -0.0814 0.019 Uiso 1 1 calc R . .<br>
> H61B H 0.1664 0.4464 -0.3072 0.019 Uiso 1 1 calc R . .<br>
> O21 O 0.211(4) -0.346(5) 0.313(7) 0.016(3) Uiso 1 1 d D . .<br>
> O31 O -0.031(4) -0.243(7) 0.307(7) 0.016(3) Uiso 1 1 d D . .<br>
> O61 O -0.059(4) 0.371(7) -0.413(7) 0.016(3) Uiso 1 1 d D . .<br>
> O52 O 0.680(3) -0.158(4) 0.046(6) 0.016(3) Uiso 1 1 d D . .<br>
> C12 C 0.766(3) 0.048(4) -0.026(6) 0.016(3) Uiso 1 1 d D . .<br>
> H12 H 0.8462 0.1471 0.1231 0.019 Uiso 1 1 calc R . .<br>
> O12 O 0.837(2) 0.003(5) -0.152(5) 0.016(3) Uiso 1 1 d D . .<br>
> C22 C 0.650(3) 0.147(4) -0.218(6) 0.016(3) Uiso 1 1 d D . .<br>
> H22 H 0.5732 0.0483 -0.3680 0.019 Uiso 1 1 calc R . .<br>
> C32 C 0.566(3) 0.180(5) -0.086(6) 0.016(3) Uiso 1 1 d D . .<br>
> H32 H 0.6442 0.2833 0.0593 0.019 Uiso 1 1 calc R . .<br>
> C42 C 0.483(3) -0.038(4) 0.008(6) 0.016(3) Uiso 1 1 d D . .<br>
> H42 H 0.3980 -0.1353 -0.1395 0.019 Uiso 1 1 calc R . .<br>
> C52 C 0.596(3) -0.148(4) 0.175(5) 0.016(3) Uiso 1 1 d D . .<br>
> H52 H 0.6716 -0.0623 0.3350 0.019 Uiso 1 1 calc R . .<br>
> C62 C 0.512(4) -0.382(4) 0.231(7) 0.016(3) Uiso 1 1 d D . .<br>
> H62A H 0.4236 -0.4600 0.0751 0.019 Uiso 1 1 calc R . .<br>
> H62B H 0.5849 -0.4562 0.2993 0.019 Uiso 1 1 calc R . .<br>
> O22 O 0.740(4) 0.352(5) -0.288(7) 0.016(3) Uiso 1 1 d D . .<br>
> O32 O 0.455(4) 0.270(6) -0.261(7) 0.016(3) Uiso 1 1 d D . .<br>
> O62 O 0.457(5) -0.387(6) 0.409(7) 0.016(3) Uiso 1 1 d D . .<br>
><br>
> #END<br>
><br>
><br>
> and the output from cif2qe.sh is:<br>
><br>
> ! Generated by using cif2qe Version 1.1 - Date: Mon Jan 19 10:16:16 CET<br>
> 2015<br>
> ! _symmetry_space_group_name_H-M =<br>
> ! _symmetry_Int_Tables_number =<br>
> ! _symmetry_cell_setting = 1<br>
> ! a=10.4 b=6.717 c=5.962 alpha=80.37 beta=118.08 gamma=114.8<br>
> ! Found by cif2qe: lattice = triclinic Space group = ibrav = 14<br>
> !<br>
> ! Symmetry found:<br>
> ! 1 x, y, z [x] [ y] [ z]<br>
> &CONTROL<br>
> title = 't'<br>
> calculation = 'relax'<br>
> restart_mode = 'from_scratch'<br>
> outdir = './1'<br>
> pseudo_dir = '/home/nervi/PP'<br>
> prefix = 't'<br>
> disk_io = 'none'<br>
> verbosity = 'default'<br>
> etot_conv_thr = 0.0001<br>
> forc_conv_thr = 0.001<br>
> nstep = 400<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> /<br>
> &SYSTEM<br>
> ibrav = 0<br>
> nat = 36<br>
> ntyp = 3<br>
> ecutwfc = 50<br>
> ecutrho = 400<br>
> london = .true.<br>
> london_s6 = 0.75<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 200<br>
> conv_thr = 1.0D-7<br>
> diago_thr_init = 1e-4<br>
> startingpot = 'atomic'<br>
> startingwfc = 'atomic'<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.5<br>
> mixing_ndim = 8<br>
> diagonalization = 'david'<br>
> /<br>
> &IONS<br>
> ion_dynamics = 'bfgs'<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> O 15.9994000000 O.pbe-n-rrkjus_psl.0.1.UPF<br>
> C 12.0107000000 C.pbe-n-rrkjus_psl.0.1.UPF<br>
> H 1.0079000000 H.pbe-rrkjus_psl.0.1.UPF<br>
><br>
> ATOMIC_POSITIONS crystal<br>
> O 0.239000000000000 0.152000000000000 0.956000000000000<br>
> C 0.254000000000000 0.946000000000000 0.031000000000000<br>
> H 0.197300000000000 0.841500000000000 0.886000000000000<br>
> O 0.416000000000000 0.991000000000000 0.157000000000000<br>
> C 0.193000000000000 0.857000000000000 0.234000000000000<br>
> H 0.255000000000000 0.961700000000000 0.379200000000000<br>
> C 0.022000000000000 0.826000000000000 0.114000000000000<br>
> H 0.959600000000000 0.709800000000000 0.979900000000000<br>
> C 0.000000000000000 0.035000000000000 0.997000000000000<br>
> H 0.046400000000000 0.141000000000000 0.135900000000000<br>
> C 0.079000000000000 0.138000000000000 0.825000000000000<br>
> H 0.022000000000000 0.048500000000000 0.666700000000000<br>
> C 0.092000000000000 0.374000000000000 0.764000000000000<br>
> H 0.130200000000000 0.454000000000000 0.918600000000000<br>
> H 0.166400000000000 0.446400000000000 0.692800000000000<br>
> O 0.211000000000000 0.654000000000000 0.313000000000000<br>
> O 0.969000000000000 0.757000000000000 0.307000000000000<br>
> O 0.941000000000000 0.371000000000000 0.587000000000000<br>
> O 0.680000000000000 0.842000000000000 0.046000000000000<br>
> C 0.766000000000000 0.048000000000000 0.974000000000000<br>
> H 0.846200000000000 0.147100000000000 0.123100000000000<br>
> O 0.837000000000000 0.003000000000000 0.848000000000000<br>
> C 0.650000000000000 0.147000000000000 0.782000000000000<br>
> H 0.573200000000000 0.048300000000000 0.632000000000000<br>
> C 0.566000000000000 0.180000000000000 0.914000000000000<br>
> H 0.644200000000000 0.283300000000000 0.059300000000000<br>
> C 0.483000000000000 0.962000000000000 0.008000000000000<br>
> H 0.398000000000000 0.864700000000000 0.860500000000000<br>
> C 0.596000000000000 0.852000000000000 0.175000000000000<br>
> H 0.671600000000000 0.937700000000000 0.335000000000000<br>
> C 0.512000000000000 0.618000000000000 0.231000000000000<br>
> H 0.423600000000000 0.540000000000000 0.075100000000000<br>
> H 0.584900000000000 0.543800000000000 0.299300000000000<br>
> O 0.740000000000000 0.352000000000000 0.712000000000000<br>
> O 0.455000000000000 0.270000000000000 0.739000000000000<br>
> O 0.457000000000000 0.613000000000000 0.409000000000000<br>
><br>
> K_POINTS automatic<br>
> 1 2 2 0 0 0<br>
><br>
> CELL_PARAMETERS<br>
> 19.653151695476645 0.000000000000000 0.000000000000000<br>
> -5.324227082441216 11.522683134265510 0.000000000000000<br>
> -5.303208047623142 -0.374229849785373 9.933328808172122<br>
><br>
><br>
> Hope this helps,<br>
> Carlo<br>
><br>
><br>
> 2015-01-19 2:32 GMT+01:00 Mohan maruthi sena <<a href="mailto:maruthi.sena@gmail.com">maruthi.sena@gmail.com</a>>:<br>
><br>
>> Dear Ari Paavo Seitsonen,<br>
>> Thank you sir for a reply. My apologies for not providing the input file.<br>
>> I want to create a slab structure from the bulk structure.<br>
>><br>
>> 1) I have understood that, if slab structure is in xy plane and if we add<br>
>> +10 angstorms to the structure will suffice the need. [ the two slabs will<br>
>> be separated by 10 angstorms]<br>
>><br>
>> 2) Please find the attached input obtained as output form cif2qsh.<br>
>><br>
>><br>
>> Thank you so much for a reply,<br>
>><br>
>> with regards,<br>
>> K. Mohan<br>
>><br>
>> On Mon, Jan 19, 2015 at 3:45 AM, Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>><br>
>> wrote:<br>
>><br>
>>><br>
>>> Dear Mohan maruthi sena,<br>
>>><br>
>>> I do not have an opportunity to look at your .cif-file in detail just<br>
>>> now, and you do not provide the full input file, so I can just guess with<br>
>>> two errors that I am particularly good at doing myself:<br>
>>><br>
>>> - Are your atomic coordinates in the crystal coordinates? Does your<br>
>>> input file have the correct option for that?<br>
>>><br>
>>> - Maybe your .cif file contains fractional occupations and thus several<br>
>>> configurations with different atomic positions might be possible; I do not<br>
>>> know what 'cif2qe.sh' would do in that case.<br>
>>><br>
>>> Constructing the input file starting from a pdb file would probably<br>
>>> not be too tedious (one might lose some symmetries, however, if present as<br>
>>> the pdb uses few digits in the atomic positions, in Angstroms if I am not<br>
>>> wrong). I do not fully understand your question 2), do you mean that the<br>
>>> structure that you built from the .cif file is a slab structure? Or that<br>
>>> the .cif contains a bulk structure and you want to create a slab starting<br>
>>> from that input? Well, you have first to determine the direction along the<br>
>>> surface of the slab and its normal (orthogonal to the surface), and then<br>
>>> add 10 Angstroms or more in that direction (and naturally adjust the<br>
>>> coordinates if they are in crystal coordiates).<br>
>>><br>
>>> Hopefully this helps you at least a little bit forward.<br>
>>><br>
>>> Greetings from Rome,<br>
>>><br>
>>> apsi<br>
>>><br>
>>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<br>
>>> -=*=-=*=-=*=-=*=-<br>
>>> Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> /<br>
>>> <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
>>> Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris<br>
>>> Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935">+41 79 71 90 935</a><br>
>>><br>
>>><br>
>>><br>
>>> On Sun, 18 Jan 2015, Mohan maruthi sena wrote:<br>
>>><br>
>>> Hi all,<br>
>>>> I recently started using espresso. I want to optimize a<br>
>>>> crystal structure. By looking at the previous posts , I tried to<br>
>>>> use cif2qe.sh script to convert from .cif to .inp file. I tried with<br>
>>>> various examples and it was working. I could not prepare inp<br>
>>>> file for the attached cif file. I have visualized the cif file in<br>
>>>> vesta, gaussian and then saved those .cif file. It prepared input<br>
>>>> files but the atoms are too close.<br>
>>>><br>
>>>> 1) Can some please let me how to give prepare input file for espresso<br>
>>>> 5.1.1, using cif or pdb file?<br>
>>>><br>
>>>> 2) If want to create a slab structure and maintain 10 angstorms<br>
>>>> distance between the slabs? How can i do this in espresso?<br>
>>>><br>
>>>> 3) I have used the following server (<a href="http://j-ice.sourceforge.net/" target="_blank">http://j-ice.sourceforge.net/</a><br>
>>>> ondemand/index.html) but could not get the input file.<br>
>>>><br>
>>>> Please find the attached cif and espresso input files.<br>
>>>><br>
>>>><br>
>>> _______________________________________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
><br>
><br>
><br>
> --<br>
><br>
> ------------------------------------------------------------<br>
> Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a> Tel:<a href="tel:%2B39%200116707507%2F8" value="+3901167075078">+39 0116707507/8</a><br>
> Fax: <a href="tel:%2B39%200116707855" value="+390116707855">+39 0116707855</a> - Dipartimento di Chimica, via<br>
> P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150119/eb0b07ca/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150119/eb0b07ca/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Mon, 19 Jan 2015 17:05:15 +0000 (UTC)<br>
From: Boateng Isaac Wiafe <<a href="mailto:boatengisaacwiafe@yahoo.com">boatengisaacwiafe@yahoo.com</a>><br>
Subject: [Pw_forum] band gap calculation<br>
To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1424298845.756631.1421687115323.JavaMail.yahoo@jws10788.mail.gq1.yahoo.com">1424298845.756631.1421687115323.JavaMail.yahoo@jws10788.mail.gq1.yahoo.com</a>><br>
<br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear All,<br>
I am trying to calculate the band gap from a density of states (DOS) plot for LaFeO3 but haven't been successful.<br>
<br>
Upon reading around I find out that the band gap is the energy difference between the Conduction band minimum and the Valence band maximum.<br>
>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)?<br>
Please direct me if there is a better way of calculating it.<br>
Thanks<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
..<br>
Isaac Wiafe Boateng |Graduate Student<br>
Department of Chemistry, Theoretical and Computational Chem. Lab<br>
KNUST, Kumasi - Ghana<br>
<a href="tel:%2B233%20%280%29%20275%20632712" value="+233275632712">+233 (0) 275 632712</a><br>
Alt. e-mail: <a href="mailto:boatengisaacwiafe@gmail.com">boatengisaacwiafe@gmail.com</a><br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150119/1b52527b/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150119/1b52527b/attachment-0001.html</a><br>
-------------- next part --------------<br>
A non-text attachment was scrubbed...<br>
Name: datauri-file.png<br>
Type: image/png<br>
Size: 56916 bytes<br>
Desc: not available<br>
Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150119/1b52527b/attachment-0001.png" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150119/1b52527b/attachment-0001.png</a><br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Tue, 20 Jan 2015 05:53:00 +0200<br>
From: ahmet atay <<a href="mailto:aty.ahmt@gmail.com">aty.ahmt@gmail.com</a>><br>
Subject: [Pw_forum] unit of electrostatic potential<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAOiSWiUvdjsY=<a href="mailto:ZCLQXFM-VD-SNkMk7Wr6xnfF1toWZaguKYpAQ@mail.gmail.com">ZCLQXFM-VD-SNkMk7Wr6xnfF1toWZaguKYpAQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE Users,<br>
I try to calculate average electrostatic potential of GaN/AlN<br>
superlattices (001).<br>
I have performed pw.x, pp.x (plot_num=1) and average.x, respectively.<br>
Lastly, I have curved V_average(?) - Z(Angstrom) graph. So far everything<br>
is okay. But I couldn t be sure that unit of V_average is Ryd. or eV.<br>
<br>
I think V_average axis is Rydberg . am I Right ?<br>
<br>
<br>
Ahmet ATAY<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150120/2c537217/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150120/2c537217/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Tue, 20 Jan 2015 14:50:01 +0800<br>
From: N Bolandhemat <<a href="mailto:bolandhemat.n@gmail.com">bolandhemat.n@gmail.com</a>><br>
Subject: [Pw_forum] halp<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAA8hQkzWCHxE8wqHiYBmLps26_EicY_B8_ZYfJcVou5Tyrf5Og@mail.gmail.com">CAA8hQkzWCHxE8wqHiYBmLps26_EicY_B8_ZYfJcVou5Tyrf5Og@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear all<br>
I am calculating the FM and AFM properties of CdCr2O4 with the 4 atoms of<br>
Cr in fourteen-atom CdCr2O4 unit cell.In order to run the scf calculation<br>
for FM in a cubic structure I have a few problems if anyone can help me: 1.<br>
how can I find the actual number of starting_magnetization? 2. how can I<br>
identify the different Cr (1 and 2) in the ATOMIC_POSITION as i have 4 Cr?<br>
(below is the scf code of my compound and fallowing that the NiO magnetic<br>
example that I am fallowing)<br>
<br>
scf code of CdCr204(FM)<br>
&control<br>
calculation='scf'<br>
/<br>
&system<br>
ibrav = 2,<br>
celldm(1)= 16.3782,<br>
.<br>
.<br>
nspin=2,<br>
starting_magnetization(1)= ?<br>
starting_magnetization(2)= ?<br>
/<br>
&ELECTRONS<br>
<br>
/<br>
CELL_PARAMETERS<br>
<br>
ATOMIC_SPECIES<br>
Cr1 51.9961 Cr.pbe-sp-van.UPF<br>
Cr2 51.9961 Cr.pbe-sp-van.UPF<br>
Cd 112.411 Cd.pbe-n-van.UPF<br>
O 15.9994 O.pbe-van_ak.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Cr ? 0.500000000 0.000000000 0.500000000<br>
Cr ? 0.000000000 0.500000000 0.500000000<br>
Cr ? 0.500000000 0.500000000 0.000000000<br>
Cr ? 0.500000000 0.500000000 0.500000000<br>
Cd 0.125000000 0.125000000 0.125000000<br>
Cd 0.875000000 0.875000000 0.875000000<br>
O 0.731036464 0.731036464 0.731036464<br>
O 0.268963536 0.268963536 0.693109391<br>
O 0.268963536 0.693109391 0.268963536<br>
O 0.693109391 0.268963536 0.268963536<br>
O 0.731036464 0.306890609 0.731036464<br>
O 0.306890609 0.731036464 0.731036464<br>
O 0.268963536 0.268963536 0.268963536<br>
O 0.731036464 0.731036464 0.306890609<br>
<br>
scf code of NiO(FM)<br>
<br>
&control<br>
pseudo_dir = '../../pseudo',<br>
outdir='../../tmp'<br>
prefix='nio',<br>
/<br>
&system<br>
nspin=2,<br>
starting_magnetization(2)= 0.5,<br>
starting_magnetization(3)=0.5,<br>
/<br>
&electrons<br>
/<br>
CELL_PARAMETERS<br>
ATOMIC_SPECIES<br>
O 1. O.pbe-rrkjus.UPF<br>
Ni1 1. Ni.pbe-nd-rrkjus.UPF<br>
Ni2 1. Ni.pbe-nd-rrkjus.UPF<br>
ATOMIC_POSITIONS crystal<br>
O 0.25 0.25 0.25<br>
O 0.75 0.75 0.75<br>
Ni1 0.0 0.0 0.0<br>
Ni2 0.5 0.5 0.5<br>
K_POINTS automatic<br>
4 4 4 0 0 0<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150120/ca4c88fd/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150120/ca4c88fd/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Tue, 20 Jan 2015 10:03:08 +0100<br>
From: Matteo Cococcioni <<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>><br>
Subject: Re: [Pw_forum] halp<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAMZASgHypRq3M-m4SmTZL%2Be5TT%2Bm-90HA%2BB5soUY0iDzgA5_YA@mail.gmail.com">CAMZASgHypRq3M-m4SmTZL+e5TT+m-90HA+B5soUY0iDzgA5_YA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
I do not know anything about this compound. I assume you want to<br>
distinguish Cr atoms into two groups to assign them opposite magnetization<br>
(for the AFM case), is this right?<br>
If this is the case you do not have any problem for the FM as all the Cr<br>
can be treated as of the same kind and assigned the same magnetization. In<br>
any case you just need a starting_magnetization (between 0 and 1) for each<br>
kind of Cr different from 0, the value is not very important (it is<br>
re-computed anyway during the calculation). If you read the manual you find<br>
plenty of explanation about this.<br>
In the AFM case you just need to assign half of them spin up and the other<br>
half spin down (positive or negative starting_magnetization, respectively),<br>
after specifying them as of two different kinds (albeit corresponding to<br>
the same pseudopotential, as in the NiO case). Of course, the energy will<br>
probably change depending on which ones you pick as up and downs, but it is<br>
your job to find the ground state magnetic configuration of the system.<br>
<br>
hope this helps clarifying your questions.<br>
<br>
Please share your name and affiliation.<br>
<br>
Matteo<br>
<br>
<br>
<br>
On Tue, Jan 20, 2015 at 7:50 AM, N Bolandhemat <<a href="mailto:bolandhemat.n@gmail.com">bolandhemat.n@gmail.com</a>><br>
wrote:<br>
<br>
> Dear all<br>
> I am calculating the FM and AFM properties of CdCr2O4 with the 4 atoms of<br>
> Cr in fourteen-atom CdCr2O4 unit cell.In order to run the scf calculation<br>
> for FM in a cubic structure I have a few problems if anyone can help me: 1.<br>
> how can I find the actual number of starting_magnetization? 2. how can I<br>
> identify the different Cr (1 and 2) in the ATOMIC_POSITION as i have 4 Cr?<br>
> (below is the scf code of my compound and fallowing that the NiO magnetic<br>
> example that I am fallowing)<br>
><br>
> scf code of CdCr204(FM)<br>
> &control<br>
> calculation='scf'<br>
> /<br>
> &system<br>
> ibrav = 2,<br>
> celldm(1)= 16.3782,<br>
> .<br>
> .<br>
> nspin=2,<br>
> starting_magnetization(1)= ?<br>
> starting_magnetization(2)= ?<br>
> /<br>
> &ELECTRONS<br>
><br>
> /<br>
> CELL_PARAMETERS<br>
><br>
> ATOMIC_SPECIES<br>
> Cr1 51.9961 Cr.pbe-sp-van.UPF<br>
> Cr2 51.9961 Cr.pbe-sp-van.UPF<br>
> Cd 112.411 Cd.pbe-n-van.UPF<br>
> O 15.9994 O.pbe-van_ak.UPF<br>
> ATOMIC_POSITIONS (crystal)<br>
> Cr ? 0.500000000 0.000000000 0.500000000<br>
> Cr ? 0.000000000 0.500000000 0.500000000<br>
> Cr ? 0.500000000 0.500000000 0.000000000<br>
> Cr ? 0.500000000 0.500000000 0.500000000<br>
> Cd 0.125000000 0.125000000 0.125000000<br>
> Cd 0.875000000 0.875000000 0.875000000<br>
> O 0.731036464 0.731036464 0.731036464<br>
> O 0.268963536 0.268963536 0.693109391<br>
> O 0.268963536 0.693109391 0.268963536<br>
> O 0.693109391 0.268963536 0.268963536<br>
> O 0.731036464 0.306890609 0.731036464<br>
> O 0.306890609 0.731036464 0.731036464<br>
> O 0.268963536 0.268963536 0.268963536<br>
> O 0.731036464 0.731036464 0.306890609<br>
><br>
> scf code of NiO(FM)<br>
><br>
> &control<br>
> pseudo_dir = '../../pseudo',<br>
> outdir='../../tmp'<br>
> prefix='nio',<br>
> /<br>
> &system<br>
> nspin=2,<br>
> starting_magnetization(2)= 0.5,<br>
> starting_magnetization(3)=0.5,<br>
> /<br>
> &electrons<br>
> /<br>
> CELL_PARAMETERS<br>
> ATOMIC_SPECIES<br>
> O 1. O.pbe-rrkjus.UPF<br>
> Ni1 1. Ni.pbe-nd-rrkjus.UPF<br>
> Ni2 1. Ni.pbe-nd-rrkjus.UPF<br>
> ATOMIC_POSITIONS crystal<br>
> O 0.25 0.25 0.25<br>
> O 0.75 0.75 0.75<br>
> Ni1 0.0 0.0 0.0<br>
> Ni2 0.5 0.5 0.5<br>
> K_POINTS automatic<br>
> 4 4 4 0 0 0<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20150120/3573a349/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20150120/3573a349/attachment-0001.html</a><br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Tue, 20 Jan 2015 10:27:30 +0100<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] band gap calculation<br>
To: Boateng Isaac Wiafe <<a href="mailto:boatengisaacwiafe@yahoo.com">boatengisaacwiafe@yahoo.com</a>>, PWSCF Forum<br>
<<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <3985649.PCQilpa83Q@amore2><br>
Content-Type: text/plain; charset="ISO-8859-1"<br>
<br>
<br>
Dear Isaac<br>
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<br>
eigenvalues. So look into the output of your calculation and find the highest occupied eigenvalue and the lowest unoccupied eigenvalue. The calculated<br>
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<br>
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<br>
CBM or a very close point.<br>
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<br>
fixed occupations and nbnd>number of occupied states, then the code prints the highest occupied and lowest unoccupied states in the output.<br>
HTH<br>
Giuseppe<br>
<br>
On Monday, January 19, 2015 05:05:15 PM Boateng Isaac Wiafe wrote:<br>
> Dear All,<br>
> I am trying to calculate the band gap from a density of states (DOS) plot for LaFeO3 but haven't been successful.<br>
><br>
> Upon reading around I find out that the band gap is the energy difference between the Conduction band minimum and the Valence band maximum.<br>
><br>
> >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<br>
> >fermi level (E-Ef)?<br>
> Please direct me if there is a better way of calculating it.<br>
> Thanks<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> ..<br>
> Isaac Wiafe Boateng |Graduate Student<br>
> Department of Chemistry, Theoretical and Computational Chem. Lab<br>
> KNUST, Kumasi - Ghana<br>
> +233 (0) 275 632712<br>
> Alt. e-mail: <a href="mailto:boatengisaacwiafe@gmail.com">boatengisaacwiafe@gmail.com</a><br>
<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ?gaux en droits. Les distinctions sociales<br>
ne peuvent ?tre fond?es que sur l'utilit? commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libert?,<br>
la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
********************************************************<br>
<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
v. Salaria Km 29,300 - C.P. 10<br>
I 00015 - Monterotondo Stazione (RM)<br>
Tel <a href="tel:%2B%2039%2006%2090672836" value="+390690672836">+ 39 06 90672836</a> - Fax <a href="tel:%2B39%2006%2090672316" value="+390690672316">+39 06 90672316</a><br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<a href="http://www.ism.cnr.it/english/staff/mattiolig" target="_blank">http://www.ism.cnr.it/english/staff/mattiolig</a><br>
ResearcherID: F-6308-2012<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Tue, 20 Jan 2015 10:29:24 +0100<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] unit of electrostatic potential<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <3566441.5XLu7TzYxD@amore2><br>
Content-Type: text/plain; charset="ISO-8859-1"<br>
<br>
<br>
Dear Ahmet<br>
Yes, you are.<br>
Please sign always your posts to this forum also with your scientific affiliation.<br>
HTH<br>
Giuseppe<br>
<br>
On Tuesday, January 20, 2015 05:53:00 AM ahmet atay wrote:<br>
> Dear QE Users,<br>
> I try to calculate average electrostatic potential of GaN/AlN<br>
> superlattices (001).<br>
> I have performed pw.x, pp.x (plot_num=1) and average.x, respectively.<br>
> Lastly, I have curved V_average(?) - Z(Angstrom) graph. So far everything<br>
> is okay. But I couldn t be sure that unit of V_average is Ryd. or eV.<br>
><br>
> I think V_average axis is Rydberg . am I Right ?<br>
><br>
><br>
> Ahmet ATAY<br>
<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ?gaux en droits. Les distinctions sociales<br>
ne peuvent ?tre fond?es que sur l'utilit? commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libert?,<br>
la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>
********************************************************<br>
<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
v. Salaria Km 29,300 - C.P. 10<br>
I 00015 - Monterotondo Stazione (RM)<br>
Tel + 39 06 90672836 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<a href="http://www.ism.cnr.it/english/staff/mattiolig" target="_blank">http://www.ism.cnr.it/english/staff/mattiolig</a><br>
ResearcherID: F-6308-2012<br>
<br>
<br>
<br>
------------------------------<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
End of Pw_forum Digest, Vol 90, Issue 20<br>
****************************************<br>
</blockquote></div><br></div>