[Pw_forum] Trouble with the Fe PBE PAW functional. (Joshua Davis)
Giovani Faccin
faccin.giovani at gmail.com
Sat Mar 28 13:34:05 CET 2015
Hi Joshua,
I've not worked before with PAW calculations, so the hint should be useful
unless the PAW calculation has some specificity that I'm not aware of.
If your system is periodic and consists of a small supercell you should use
many K points to converge the calculation. The K_POINTS (gamma) parameter
is used for isolated, non-periodic systems, like a molecule in vacuum.
So maybe you should test this convergence against an increasing number of
K-points, possibly up to 20x20x20 or similar, until convergence in total
energy is achieved. This convergence is as important in standard, periodic
crystal calculations, as is the cutoff convergence.
Regards,
Giovani M. Faccin
UFGD / Brazil
2015-03-28 7:00 GMT-04:00 <pw_forum-request at pwscf.org>:
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> Today's Topics:
>
> 1. Fwd: Gaussian/Lorentzian broadening (Amin Torabi)
> 2. Trouble with the Fe PBE PAW functional. (Joshua Davis)
> 3. Re: problem with fatbands (Mohammad Sandoghchi)
> 4. Re: Gaussian/Lorentzian broadening (Claudio A. Perottoni)
> 5. Re: Trouble with the Fe PBE PAW functional. (Ari P Seitsonen)
>
>
> ---------- Mensagem encaminhada ----------
> From: Amin Torabi <mtorabi at uwo.ca>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Cc:
> Date: Fri, 27 Mar 2015 16:14:05 -0400
> Subject: [Pw_forum] Fwd: Gaussian/Lorentzian broadening
> QE gurus! any idea?
>
>
> I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to
> dress them up using Gaussian/Lorentzian broadening.
>
>
>
> --
> **********************************
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **********************************
>
>
> ---------- Mensagem encaminhada ----------
> From: Joshua Davis <davis101 at chemistry.msu.edu>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Cc:
> Date: Fri, 27 Mar 2015 16:35:17 -0400
> Subject: [Pw_forum] Trouble with the Fe PBE PAW functional.
> Dear QE users
>
> *Summary:* I am attempting a wave-function energy convergence on my Iron
> containing compound, but I am have confusing errors that include lack of
> electronic convergence, and the statement "g-vectors missing." The
> suggested density cut-off is really high for Iron. I think this may have
> some thing to do with the errors.
>
> *General:*
> I am using QE 5.1 on Ubuntu 12.04 LTS The pseudopotentials I am using are:
>
> Li.pbe-s-kjpaw_psl.0.2.1.UPF
> Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
> O.pbe-n-kjpaw_psl.0.1.UPF
>
> The general script I use to make my input files and run them is:
>
>
> #!/bin/bash
> ##################################################
> # This is a e-cut convergence for a wave function
> # of a cell of LiFeO2. $ECUT is in Ry.
> ##################################################
>
> for ECUT in 50 70 80 90 100 110 120 130 140 150 160
> do
> rm -rf ./scratch/*
> cat > LiFeO2_ec$ECUT.in << EOF
> &CONTROL
> title = 'LiFeO2ECUTtest',
> calculation = 'vc-relax',
> pseudo_dir = '../pot',
> outdir = './scratch',
> prefix = 'lifeo2ecut',
> etot_conv_thr = 1.0D-5,
> forc_conv_thr = 1.0D-4
> /
>
> &SYSTEM
> ibrav = 8,
> a = 5.51600,
> b = 6.41390,
> c = 5.07890,
> nat = 16,
> ntyp = 3,
> starting_magnetization(1) = 0,
> starting_magnetization(2) = 6,
> starting_magnetization(3) = 0,
> ecutwfc = $ECUT,
> nspin = 2,
> occupations = 'smearing',
> smearing = 'gaussian',
> degauss = 2.0D-2
> /
>
> &ELECTRONS
> mixing_beta = 0.7,
> electron_maxstep = 200,
> conv_thr = 1.D-8
> /
> &IONS
> ion_dynamics = 'bfgs'
> /
>
> &CELL
> cell_dynamics = 'bfgs',
> cell_dofree = 'xyz'
> /
>
> ATOMIC_SPECIES
> Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF
> Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
> O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
>
> ATOMIC_POSITIONS (crystal)
> ...
> ...
> ..
>
>
> K_POINTS (gamma)
>
> EOF
>
> echo $ECUT running...
>
> mpirun -np 4 pw.x -nt 4 -nd 4 <LiFeO2_ec$ECUT.in> LiFeO2_ec$ECUT.out
>
> echo $ECUT finished
>
>
> I am essentially just running my LiFeO2 variable cell relaxtion at 50,
> 70, 80, 90, 100, 110, 120, 130, 140, 150, and 160 Ry.
>
> My problems are arising from some of the individual calculations not
> completing properly.
>
> Wave-function cut-offs of 50 Ry and 70 Ry do not converge electronically
> (the calculation reaches the max electron step w/o converging) which makes
> sense because they are small basis sets comparatively.
> The calculation for a cut-off 80 Ry does converge. However, for a cut-off
> 90, the relaxtion converges, but for the final single point calculation
> done at the end with the new cell parameters, the calculation stops with
> the error:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine ggen (2):
> g-vectors missing !
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> the cut-offs of 100, 110, 120, and 130 all work fine, but the the
> calculation with a wave function cut-off of 140 Ry again gives me the same
> "g-vectors missing" error. Then for a cut-off of 150 Ry, the calculation
> will again not converge electronically, but the calculation will converge
> with a wave-function cut-off of 160 Ry.
>
>
> The suggested wave-function and density cut-off for Lithium are 78 and
> 355 Ry respectively, and for Oxygen it is 47 and 187 Ry. While for Iron it
> is 64 and 782 Ry(???)
> So it makes sense as why a wave-function cut-off of 50 and 70 Ry would not
> converge, but I am not entirely sure why there are problems at 90, 140, and
> 150 Ry. I have not changed the default density cut-off yet, so the density
> cut-off for eat calculation is just 4x the wave-function cut-off at this
> point.
>
> I haven't done much with the density cut-off, but I think that might be
> where some of the issues are coming from. The suggested cut-offs for
> Lithium and Oxygen seem normal, but the density cut-off for Iron seems
> really really high. It is about 13x higher than the wave function
> cut-off. Is it supposed to be this high, or is it a typo. I have tried
> doing a calculation with this high of a density cut-off, and It either
> takes too long or gives me a "too many g-vectors" error. There just seems
> like there is something off about the Iron PAW potential that I am not
> getting.
>
> Any help would be appreciated.
>
> I have atompaw compiled so I'm not gonna shy away from making a new
> potential, but I am not well versed in making psuedopotentials and I will
> probably be more inclined to make one from the data sets already on the
> atompaw website.
>
> *Summary Again:* I am attempting a wave-function energy convergence on my
> Iron containing compound, but I am have confusing errors that include lack
> of electronic convergence, and the statement "g-vectors missing." The
> suggested density cut-off is really high for Iron. I think this may have
> some thing to do with the errors.
>
> Again any help would be much appreciated
>
>
> ----------------------------------------------------------------------------------------------------------------
> Joshua D. Davis
>
> Graduate Assistant
> Department of Chemistry
> Michigan State University
>
> 578 S. Shaw Lane, room 432
> East Lansing, MI 48824
>
> -----------------------------------------------------------------------------------------------------------------
>
>
> ---------- Mensagem encaminhada ----------
> From: Mohammad Sandoghchi <mohammadsandoghchi at gmail.com>
> To: stephan.ludwig at pi1.physik.uni-stuttgart.de, pw_forum at pwscf.org
> Cc:
> Date: Sat, 28 Mar 2015 01:22:37 +0430
> Subject: Re: [Pw_forum] problem with fatbands
> Dear Stephan
>
> It seems "lsym=.TRUE." and "lsym = .FALSE."options must be used in the
> input file of bands.x and projwfc.x for this purpose, respectively (see the
> example05). I hope it can help you.
>
> Best regards
> Mohammad Sandoghchi
> --
> PhD student
> Department of Physics
> Sharif University of Technology
> Tehran, Islamic Republic of Iran
> email:mohammadsandoghchi at gmail dot com
>
>
> ---------- Mensagem encaminhada ----------
> From: "Claudio A. Perottoni" <caperott at gmail.com>
> To: pw_forum at pwscf.org
> Cc:
> Date: Fri, 27 Mar 2015 18:56:15 -0300
> Subject: Re: [Pw_forum] Gaussian/Lorentzian broadening
> Amin,
>
> You may try tabprn95.exe (hanicka.uochb.cas.cz/~bour/programs/list.html).
> The program ask for an input file which is simply a list of mode number,
> frequency and relative intensities (three column ascii file). It should run
> on a linux machine using wine.
>
> Good luck!
>
> Claudio
>
> On 23-Mar-15 18:19, Amin Torabi wrote:
>
> I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to
> dress them up using Gaussian/Lorentzian broadening?
>
> Any suggestion?
>
> --
> **********************************
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **********************************
>
> Enviado via UCSMail.
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> ******************************************************************
> Claudio A. Perottoni
>
> Universidade de Caxias do Sul
> IMC - Instituto de Materiais Ceramicos
> Rua Irmao Moretto, 75
> 95765-000 Bom Principio - RS - Brazil
> ******************************************************************
>
>
>
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> This email has been checked for viruses by Avast antivirus software.
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>
>
> ---------- Mensagem encaminhada ----------
> From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Cc:
> Date: Sat, 28 Mar 2015 08:12:18 +0100 (CET)
> Subject: Re: [Pw_forum] Trouble with the Fe PBE PAW functional.
>
> Dear Joshua,
>
> Some intiial comments:
>
> - Have you understood the meaning of the variable 'ecutrho'? You are
> using PAWs so better use it :)
>
> - From the documentatino on "starting_magnetization":
> << Values range between -1 (all spins down for the valence
> electrons of atom type 'i') to 1 (all spins up). >>
>
> The value 6 is probably scaled down to 1, and the error here is not so
> big, and it is only for the initial density.
>
> - You will start, and probably obtain, a ferromagnetic ordering of spins,
> is this what you expect/want?
>
> Greetings from Rainy Paris,
>
> apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=
> -=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / 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 Fri, 27 Mar 2015, Joshua Davis wrote:
>
> Dear QE users
>> Summary: I am attempting a wave-function energy convergence on my Iron
>> containing compound, but I am have confusing errors that include
>> lack of electronic convergence, and the statement "g-vectors missing."
>> The suggested density cut-off is really high for Iron. I think
>> this may have some thing to do with the errors.
>>
>> General:
>> I am using QE 5.1 on Ubuntu 12.04 LTS The pseudopotentials I am using are:
>> Li.pbe-s-kjpaw_psl.0.2.1.UPF
>> Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>> O.pbe-n-kjpaw_psl.0.1.UPF
>>
>> The general script I use to make my input files and run them is:
>>
>>
>> #!/bin/bash
>> ##################################################
>> # This is a e-cut convergence for a wave function
>> # of a cell of LiFeO2. $ECUT is in Ry.
>> ##################################################
>>
>> for ECUT in 50 70 80 90 100 110 120 130 140 150 160
>> do
>> rm -rf ./scratch/*
>> cat > LiFeO2_ec$ECUT.in << EOF
>> &CONTROL
>> title = 'LiFeO2ECUTtest',
>> calculation = 'vc-relax',
>> pseudo_dir = '../pot',
>> outdir = './scratch',
>> prefix = 'lifeo2ecut',
>> etot_conv_thr = 1.0D-5,
>> forc_conv_thr = 1.0D-4
>> /
>>
>> &SYSTEM
>> ibrav = 8,
>> a = 5.51600,
>> b = 6.41390,
>> c = 5.07890,
>> nat = 16,
>> ntyp = 3,
>> starting_magnetization(1) = 0,
>> starting_magnetization(2) = 6,
>> starting_magnetization(3) = 0,
>> ecutwfc = $ECUT,
>> nspin = 2,
>> occupations = 'smearing',
>> smearing = 'gaussian',
>> degauss = 2.0D-2
>> /
>>
>> &ELECTRONS
>> mixing_beta = 0.7,
>> electron_maxstep = 200,
>> conv_thr = 1.D-8
>> /
>> &IONS
>> ion_dynamics = 'bfgs'
>> /
>>
>> &CELL
>> cell_dynamics = 'bfgs',
>> cell_dofree = 'xyz'
>> /
>>
>> ATOMIC_SPECIES
>> Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF
>> Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
>> O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
>>
>> ATOMIC_POSITIONS (crystal)
>> ...
>> ...
>> ..
>>
>>
>> K_POINTS (gamma)
>>
>> EOF
>>
>> ------------------------------------------------------------
>> ----------------------------------------------------
>> Joshua D. Davis
>>
>> Graduate Assistant
>> Department of Chemistry
>> Michigan State University
>>
>> 578 S. Shaw Lane, room 432
>>
>> East Lansing, MI 48824
>> ------------------------------------------------------------
>> -----------------------------------------------------
>>
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Giovani M. Faccin
FACET / UFGD
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