[Pw_forum] Pw_forum Digest, Vol 81, Issue 29
Tommaso Francese
neutrinofrancese at gmail.com
Tue Apr 29 12:38:50 CEST 2014
Thank you all, your suggestion were very very useful!!! Thank you again!!!
Il giorno 29/apr/2014, alle ore 12:00, pw_forum-request at pwscf.org ha scritto:
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> Today's Topics:
>
> 1. Re: binding energy of molecular oxygen (Junxiang Chen)
> 2. Re: binding energy of molecular oxygen (Lorenzo Paulatto)
> 3. Re: binding energy of molecular oxygen (Junxiang Chen)
> 4. Re: binding energy of molecular oxygen (Giuseppe Mattioli)
> 5. Re: Fwd: Error when using wannier_ham.x for graphene (jiaxu yan)
> 6. convergence (Tommaso Francese)
> 7. Re: convergence (Ij?s Mari)
> 8. Re: convergence (Arles V. Gil Rebaza)
> 9. Re: convergence (Paolo Giannozzi)
> 10. Re: possibility of relax calculations with saw-tooth
> potentials (tefield) (Rajdeep Banerjee)
> 11. Re: DFT+U convergence (Zarah Baiyee)
> 12. Re: Fwd: Error when using wannier_ham.x for graphene
> (Dmitry Korotin)
> 13. Re: Fwd: Error when using wannier_ham.x for graphene (jiaxu yan)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 28 Apr 2014 18:57:12 +0800
> From: "Junxiang Chen" <cjxxjc729 at gmail.com>
> Subject: Re: [Pw_forum] binding energy of molecular oxygen
> To: "'PWSCF Forum'" <pw_forum at pwscf.org>
> Message-ID: <00e501cf62d0$9e7103c0$db530b40$@gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Well , H2O and O2, which will be more accurate, by using DFT-GGA? Or both are inaccurate?
>
> Best wishes!
>
> -----Original Message-----
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Giuseppe Mattioli
> Sent: Monday, April 28, 2014 4:33 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] binding energy of molecular oxygen
>
>
> Dear Junxiang Chen
> If you keep in mind that DFT-GGA is probably one of the less accurate ab-initio methods (also when you do your best), your result seems not to be "far from experiment value". I would rather write in a paper that such a result is "reasonably similar to the experimental
> value"...:-)
> HTH
>
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting Junxiang Chen <cjxxjc729 at gmail.com>:
>
>> Dear all,
>>
>>
>>
>> The same problem as
>> http://qe-forge.org/pipermail/pw_forum/2009-November/089525.html , the
>> binding energy of detached O2 is 6.57eV, which is far from experiment
>> value ( 5.12eV ), or 5.7eV in this page.
>>
>>
>>
>>
>>
>> Input file ( O2 ):
>>
>>
>>
>> &SYSTEM
>>
>> ibrav = 12,
>>
>> celldm(1) = 16.0348541363689,
>>
>> celldm(2) = 1.52752767,
>>
>> celldm(3) = 2.665651575,
>>
>> celldm(4) = -0.3273333438252,
>>
>> nat = 2,
>>
>> ntyp = 1,
>>
>> ecutwfc = 45,
>>
>> ecutrho = 400,
>>
>> occupations = 'smearing' ,
>>
>> degauss = 0.01,
>>
>> smearing = 'methfessel-paxton' ,
>>
>> nspin = 2,
>>
>> starting_magnetization(1) = 1,
>>
>> /
>>
>> &ELECTRONS
>>
>> electron_maxstep = 200,
>>
>> conv_thr = 1.D-6,
>>
>> mixing_beta = 0.4,
>>
>> mixing_mode = 'local-TF' ,
>>
>> /
>>
>> &IONS
>>
>> ion_dynamics = 'bfgs' ,
>>
>> /
>>
>> ATOMIC_SPECIES
>>
>> O 15.9994 O.pbe-rrkjus.UPF
>>
>> ATOMIC_POSITIONS crystal
>>
>> O 0.217969593 0.389882242 0.401960243
>>
>> O 0.217971037 0.389881524 0.456565745
>>
>> K_POINTS automatic
>>
>> 5 5 2 0 0 0
>>
>>
>>
>>
>>
>> The binding energy is calculated by BE=EO2-2*EO* and BE=6.57eV
>>
>>
>>
>>
>>
>>
>>
>> Could anyone tells me what's wrong?
>>
>>
>>
>>
>>
>> -------------------------------------------------------
>>
>> Junxiang Chen
>>
>> Ph.D. candidate
>>
>> Department of chemistry and molecular
>>
>> Wuhan University
>>
>> Wuhan, China
>>
>> Email: cjxxjc729 at gmail.com <mailto:cjxxjc729 at gmail.com>
>>
>>
>>
>>
>>
>> -------------------------------------------------------
>>
>> Junxiang Chen
>>
>> Ph.D. candidate
>>
>> Department of chemistry and molecular
>>
>> Wuhan University
>>
>> Wuhan, China
>>
>> Email: cjxxjc729 at gmail.com
>>
>> QQ: 95508097
>
>
> --
> ********************************************************
> - 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>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Mon, 28 Apr 2014 13:34:07 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] binding energy of molecular oxygen
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <535E3CAF.1070800 at impmc.upmc.fr>
> Content-Type: text/plain; charset="iso-8859-1"
>
>
> On 04/28/2014 10:52 AM, Junxiang Chen wrote:
>>
>> Input file (O) almost the same as O2
>>
>> /
>>
>> &SYSTEM
>>
>> ibrav = 12,
>>
>> celldm(1) = 16.0348541363689,
>>
>> celldm(2) = 1.52752767,
>>
>> celldm(3) = 2.665651575,
>>
>> celldm(4) = -0.3273333438252,
>>
>> nat = 1,
>>
>> ntyp = 1,
>>
>> ecutwfc = 45,
>>
>> ecutrho = 400,
>>
>> occupations = 'smearing' ,
>>
>> degauss = 0.01,
>>
>> smearing = 'methfessel-paxton' ,
>>
>> nspin = 2,
>>
>> starting_magnetization(1) = 1,
>>
>> /
>>
>> &ELECTRONS
>>
>> electron_maxstep = 200,
>>
>> conv_thr = 1.D-6,
>>
>> mixing_beta = 0.4,
>>
>> mixing_mode = 'local-TF' ,
>>
>> /
>>
>> &IONS
>>
>> ion_dynamics = 'bfgs' ,
>>
>> /
>>
>> ATOMIC_SPECIES
>>
>> O 15.9994 O.pbe-rrkjus.UPF
>>
>> ATOMIC_POSITIONS crystal
>>
>> O 0.217969593 0.389882242 0.401960243
>>
>> K_POINTS automatic
>>
>> 5 5 2 0 0 0
>>
>
>
> Sorry, I only just noticed the K_POINT... why are you using anything
> different from Gamma? This is supposed to be an isolated system, isn't it?
>
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
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> ------------------------------
>
> Message: 3
> Date: Mon, 28 Apr 2014 20:30:17 +0800
> From: Junxiang Chen <cjxxjc729 at gmail.com>
> Subject: Re: [Pw_forum] binding energy of molecular oxygen
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <E3F8369B-64DB-403C-8EC1-A19BBD04FCC4 at gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
>
> yes it is an isolated system
>
> this cell had been used to calculate other models kpoint has already been tested to reach the convergence
>
> i just want a free energy of O2 right away so i copy the cell and modify the molecule and its location directly
>
>> ? 2014?4?28??19:34?Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> ???
>>
>>
>>> On 04/28/2014 10:52 AM, Junxiang Chen wrote:
>>> Input file (O) almost the same as O2
>>>
>>> /
>>> &SYSTEM
>>> ibrav = 12,
>>> celldm(1) = 16.0348541363689,
>>> celldm(2) = 1.52752767,
>>> celldm(3) = 2.665651575,
>>> celldm(4) = -0.3273333438252,
>>> nat = 1,
>>> ntyp = 1,
>>> ecutwfc = 45,
>>> ecutrho = 400,
>>> occupations = 'smearing' ,
>>> degauss = 0.01,
>>> smearing = 'methfessel-paxton' ,
>>> nspin = 2,
>>> starting_magnetization(1) = 1,
>>> /
>>> &ELECTRONS
>>> electron_maxstep = 200,
>>> conv_thr = 1.D-6,
>>> mixing_beta = 0.4,
>>> mixing_mode = 'local-TF' ,
>>> /
>>> &IONS
>>> ion_dynamics = 'bfgs' ,
>>> /
>>> ATOMIC_SPECIES
>>> O 15.9994 O.pbe-rrkjus.UPF
>>> ATOMIC_POSITIONS crystal
>>> O 0.217969593 0.389882242 0.401960243
>>> K_POINTS automatic
>>> 5 5 2 0 0 0
>>
>>
>> Sorry, I only just noticed the K_POINT... why are you using anything different from Gamma? This is supposed to be an isolated system, isn't it?
>>
>>
>>
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Universit? Paris 6
>> +33 (0)1 44 275 084 / skype: paulatz
>> http://www-int.impmc.upmc.fr/~paulatto/
>> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
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> ------------------------------
>
> Message: 4
> Date: Mon, 28 Apr 2014 15:45:43 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] binding energy of molecular oxygen
> To: pw_forum at pwscf.org
> Message-ID:
> <20140428154543.Horde.ys9iwiw56hslbUPFOuPiSA1 at webmail.sic.rm.cnr.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed; DelSp=Yes
>
>
> Only to stress the fact that you are not calculating any "free"
> energy, but only the "internal" energy, given that there is no entropy
> contribution in your calculations.
> HTH
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting Junxiang Chen <cjxxjc729 at gmail.com>:
>
>> yes it is an isolated system
>>
>> this cell had been used to calculate other models kpoint has already
>> been tested to reach the convergence
>>
>> i just want a free energy of O2 right away so i copy the cell and
>> modify the molecule and its location directly
>>
>>> ? 2014?4?28??19:34?Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> ???
>>>
>>>
>>>> On 04/28/2014 10:52 AM, Junxiang Chen wrote:
>>>> Input file (O) almost the same as O2
>>>>
>>>> /
>>>> &SYSTEM
>>>> ibrav = 12,
>>>> celldm(1) = 16.0348541363689,
>>>> celldm(2) = 1.52752767,
>>>> celldm(3) = 2.665651575,
>>>> celldm(4) = -0.3273333438252,
>>>> nat = 1,
>>>> ntyp = 1,
>>>> ecutwfc = 45,
>>>> ecutrho = 400,
>>>> occupations = 'smearing' ,
>>>> degauss = 0.01,
>>>> smearing = 'methfessel-paxton' ,
>>>> nspin = 2,
>>>> starting_magnetization(1) = 1,
>>>> /
>>>> &ELECTRONS
>>>> electron_maxstep = 200,
>>>> conv_thr = 1.D-6,
>>>> mixing_beta = 0.4,
>>>> mixing_mode = 'local-TF' ,
>>>> /
>>>> &IONS
>>>> ion_dynamics = 'bfgs' ,
>>>> /
>>>> ATOMIC_SPECIES
>>>> O 15.9994 O.pbe-rrkjus.UPF
>>>> ATOMIC_POSITIONS crystal
>>>> O 0.217969593 0.389882242 0.401960243
>>>> K_POINTS automatic
>>>> 5 5 2 0 0 0
>>>
>>>
>>> Sorry, I only just noticed the K_POINT... why are you using
>>> anything different from Gamma? This is supposed to be an isolated
>>> system, isn't it?
>>>
>>>
>>>
>>> --
>>> Dr. Lorenzo Paulatto
>>> IdR @ IMPMC -- CNRS & Universit? Paris 6
>>> +33 (0)1 44 275 084 / skype: paulatz
>>> http://www-int.impmc.upmc.fr/~paulatto/
>>> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> ********************************************************
> - 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>
>
>
>
> ------------------------------
>
> Message: 5
> Date: Mon, 28 Apr 2014 22:20:59 +0800
> From: jiaxu yan <yanjiaxu at gmail.com>
> Subject: Re: [Pw_forum] Fwd: Error when using wannier_ham.x for
> graphene
> To: pw_forum at pwscf.org
> Message-ID:
> <CAHzdsst+XxU9PRsH42peR9m=zEDZqVF1O+QowpiDvHmcucKmsQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi
>
> I have followed Sclauzero Gabriele's suggestions and the error still occur:
>
>
>
>
> * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine wannier_proj (1): wrong orthogonalization on
> k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*
>
> Anyone know about it? All related files are attached...
>
> Wayne, Yan
> Division of Physics and Applied Physics
> School of Physical and Mathematical Sciences
> Nanyang Technological University, Singapore
> yanjiaxu at gmail.com <http://pwscf.org/mailman/listinfo/pw_forum>
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> ------------------------------
>
> Message: 6
> Date: Mon, 28 Apr 2014 18:33:57 +0200
> From: Tommaso Francese <neutrinofrancese at gmail.com>
> Subject: [Pw_forum] convergence
> To: pw_forum at pwscf.org
> Message-ID: <CF92F19B-9461-438C-9DC5-CAC956433DD8 at gmail.com>
> Content-Type: text/plain; charset="windows-1252"
>
> Dear all,
> i?m trying to make a scf calculation for having the DOS of tetragonal zirconia. But it doesn?t reach convergence. Can anyone help me define where i?m making mistakes?
> Thanks in advance,
> Tommaso Francese
> C? Foscari University
>
>
> The code is:
>
>
> &CONTROL
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> outdir = '/home/***/QE/espresso-5.0.2/tmp/' ,
> pseudo_dir = '/home/***/upf_files/' ,
> prefix = 'tetragonal' ,
> disk_io = 'default' ,
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 3.588,
> celldm(3) = 5.217,
> nat = 24,
> ntyp = 2,
> ecutwfc = 40 ,
> ecutrho = 160 ,
> nbnd = 80,
> input_dft = 'B3LYP' ,
> occupations = 'tetrahedra' ,
> smearing = 'marzari-vanderbilt' ,
> exxdiv_treatment = 'gygi-baldereschi' ,
> nqx1 = 4 ,
> nqx2 = 4 ,
> nqx3 = 12 ,
> /
> &ELECTRONS
> conv_thr = 1.D-4 ,
> mixing_mode = 'plain' ,
> mixing_beta = 0.7 ,
> diagonalization = 'david' ,
> diago_full_acc = .true. ,
> /
> ATOMIC_SPECIES
> Zr 91.22400 Zr.pz-mt_fhi.UPF
> O 15.99900 O.pz-mt_fhi.UPF
> ATOMIC_POSITIONS alat
> Zr 0.750000000 0.250000000 0.250000000
> Zr 0.250000000 0.750000000 0.250000000
> Zr 0.250000000 0.250000000 0.750000000
> Zr 0.750000000 0.750000000 0.750000000
> Zr 0.750000000 0.750000000 0.250000000
> Zr 0.250000000 0.250000000 0.250000000
> Zr 0.250000000 0.750000000 0.750000000
> Zr 0.750000000 0.250000000 0.750000000
> O 0.250000000 0.250000000 0.060200000
> O 0.750000000 0.750000000 0.060200000
> O 0.250000000 0.750000000 0.560200000
> O 0.750000000 0.250000000 0.560200000
> O 0.250000000 0.750000000 0.439800000
> O 0.750000000 0.250000000 0.439800000
> O 0.250000000 0.250000000 0.939800000
> O 0.750000000 0.750000000 0.939800000
> O 0.250000000 0.250000000 0.439800000
> O 0.750000000 0.750000000 0.439800000
> O 0.250000000 0.750000000 0.939800000
> O 0.750000000 0.250000000 0.939800000
> O 0.250000000 0.750000000 0.060200000
> O 0.750000000 0.250000000 0.060200000
> O 0.250000000 0.250000000 0.560200000
> O 0.750000000 0.750000000 0.560200000
> K_POINTS automatic
> 4 4 12 1 1 1
>
>
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>
> ------------------------------
>
> Message: 7
> Date: Mon, 28 Apr 2014 16:47:29 +0000
> From: Ij?s Mari <mari.ijas at aalto.fi>
> Subject: Re: [Pw_forum] convergence
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <2A3F4868-4D4E-4C91-B822-35F00847DDD2 at eng.cam.ac.uk>
> Content-Type: text/plain; charset="windows-1252"
>
> Dear Tommasco,
>
> one thing that I find a bit weird is your k-point sampling - your unit cell is much longer in the z-direction than in x and y but still, you use a denser k sampling in the reciprocal space?
>
> I?d rather try, for instance 12x12x4 grid (unless you have a reason to expect a flat dispersion in x and y)
>
> Mari
>
> On 28 Apr 2014, at 17:33, Tommaso Francese <neutrinofrancese at gmail.com<mailto:neutrinofrancese at gmail.com>> wrote:
>
> Dear all,
> i?m trying to make a scf calculation for having the DOS of tetragonal zirconia. But it doesn?t reach convergence. Can anyone help me define where i?m making mistakes?
> Thanks in advance,
> Tommaso Francese
> C? Foscari University
>
>
> The code is:
>
>
> &CONTROL
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> outdir = '/home/***/QE/espresso-5.0.2/tmp/' ,
> pseudo_dir = '/home/***/upf_files/' ,
> prefix = 'tetragonal' ,
> disk_io = 'default' ,
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 3.588,
> celldm(3) = 5.217,
> nat = 24,
> ntyp = 2,
> ecutwfc = 40 ,
> ecutrho = 160 ,
> nbnd = 80,
> input_dft = 'B3LYP' ,
> occupations = 'tetrahedra' ,
> smearing = 'marzari-vanderbilt' ,
> exxdiv_treatment = 'gygi-baldereschi' ,
> nqx1 = 4 ,
> nqx2 = 4 ,
> nqx3 = 12 ,
> /
> &ELECTRONS
> conv_thr = 1.D-4 ,
> mixing_mode = 'plain' ,
> mixing_beta = 0.7 ,
> diagonalization = 'david' ,
> diago_full_acc = .true. ,
> /
> ATOMIC_SPECIES
> Zr 91.22400 Zr.pz-mt_fhi.UPF
> O 15.99900 O.pz-mt_fhi.UPF
> ATOMIC_POSITIONS alat
> Zr 0.750000000 0.250000000 0.250000000
> Zr 0.250000000 0.750000000 0.250000000
> Zr 0.250000000 0.250000000 0.750000000
> Zr 0.750000000 0.750000000 0.750000000
> Zr 0.750000000 0.750000000 0.250000000
> Zr 0.250000000 0.250000000 0.250000000
> Zr 0.250000000 0.750000000 0.750000000
> Zr 0.750000000 0.250000000 0.750000000
> O 0.250000000 0.250000000 0.060200000
> O 0.750000000 0.750000000 0.060200000
> O 0.250000000 0.750000000 0.560200000
> O 0.750000000 0.250000000 0.560200000
> O 0.250000000 0.750000000 0.439800000
> O 0.750000000 0.250000000 0.439800000
> O 0.250000000 0.250000000 0.939800000
> O 0.750000000 0.750000000 0.939800000
> O 0.250000000 0.250000000 0.439800000
> O 0.750000000 0.750000000 0.439800000
> O 0.250000000 0.750000000 0.939800000
> O 0.750000000 0.250000000 0.939800000
> O 0.250000000 0.750000000 0.060200000
> O 0.750000000 0.250000000 0.060200000
> O 0.250000000 0.250000000 0.560200000
> O 0.750000000 0.750000000 0.560200000
> K_POINTS automatic
> 4 4 12 1 1 1
>
>
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> Message: 8
> Date: Mon, 28 Apr 2014 13:58:48 -0300
> From: "Arles V. Gil Rebaza" <arvifis at gmail.com>
> Subject: Re: [Pw_forum] convergence
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CABEdBFPykvsoYdC74_e1F1v=13VUYeAU6gdqrwAPnz5n27kZtw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Tommaso, in your input file are some miskates, celldm(3) = 5.217 ...???
> please read la manual of QE, celldm(3) means c/a, i.e. 3.588/5.217.
> Why a k-mesh of 4 4 12, maybe you sholud try 12 12 4, !!! or optimize the
> value of k-points., ecutwfc = 40 ..?? are you sure..!!??
>
> Best
>
> PhD. Arles V. Gil Rebaza
> Instituto de F?sica de La Plata
> La Plata - Argentina
>
>
>
> 2014-04-28 13:33 GMT-03:00 Tommaso Francese <neutrinofrancese at gmail.com>:
>
>> Dear all,
>> i?m trying to make a scf calculation for having the DOS of tetragonal
>> zirconia. But it doesn?t reach convergence. Can anyone help me define where
>> i?m making mistakes?
>> Thanks in advance,
>> Tommaso Francese
>> C? Foscari University
>>
>>
>> The code is:
>>
>>
>> &CONTROL
>> calculation = 'scf' ,
>> restart_mode = 'from_scratch' ,
>> outdir = '/home/***/QE/espresso-5.0.2/tmp/' ,
>> pseudo_dir = '/home/***/upf_files/' ,
>> prefix = 'tetragonal' ,
>> disk_io = 'default' ,
>> /
>> &SYSTEM
>> ibrav = 6,
>> celldm(1) = 3.588,
>> celldm(3) = 5.217,
>> nat = 24,
>> ntyp = 2,
>> ecutwfc = 40 ,
>> ecutrho = 160 ,
>> nbnd = 80,
>> input_dft = 'B3LYP' ,
>> occupations = 'tetrahedra' ,
>> smearing = 'marzari-vanderbilt' ,
>> exxdiv_treatment = 'gygi-baldereschi' ,
>> nqx1 = 4 ,
>> nqx2 = 4 ,
>> nqx3 = 12 ,
>> /
>> &ELECTRONS
>> conv_thr = 1.D-4 ,
>> mixing_mode = 'plain' ,
>> mixing_beta = 0.7 ,
>> diagonalization = 'david' ,
>> diago_full_acc = .true. ,
>> /
>> ATOMIC_SPECIES
>> Zr 91.22400 Zr.pz-mt_fhi.UPF
>> O 15.99900 O.pz-mt_fhi.UPF
>> ATOMIC_POSITIONS alat
>> Zr 0.750000000 0.250000000 0.250000000
>> Zr 0.250000000 0.750000000 0.250000000
>> Zr 0.250000000 0.250000000 0.750000000
>> Zr 0.750000000 0.750000000 0.750000000
>> Zr 0.750000000 0.750000000 0.250000000
>> Zr 0.250000000 0.250000000 0.250000000
>> Zr 0.250000000 0.750000000 0.750000000
>> Zr 0.750000000 0.250000000 0.750000000
>> O 0.250000000 0.250000000 0.060200000
>> O 0.750000000 0.750000000 0.060200000
>> O 0.250000000 0.750000000 0.560200000
>> O 0.750000000 0.250000000 0.560200000
>> O 0.250000000 0.750000000 0.439800000
>> O 0.750000000 0.250000000 0.439800000
>> O 0.250000000 0.250000000 0.939800000
>> O 0.750000000 0.750000000 0.939800000
>> O 0.250000000 0.250000000 0.439800000
>> O 0.750000000 0.750000000 0.439800000
>> O 0.250000000 0.750000000 0.939800000
>> O 0.750000000 0.250000000 0.939800000
>> O 0.250000000 0.750000000 0.060200000
>> O 0.750000000 0.250000000 0.060200000
>> O 0.250000000 0.250000000 0.560200000
>> O 0.750000000 0.750000000 0.560200000
>> K_POINTS automatic
>> 4 4 12 1 1 1
>>
>>
>>
>> _______________________________________________
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>
>
>
> --
> ###---------> Arles V. <---------###
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>
> Message: 9
> Date: Mon, 28 Apr 2014 19:27:43 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] convergence
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1398706063.18824.3.camel at pania.fastwebnet.it>
> Content-Type: text/plain; charset="UTF-8"
>
> On Mon, 2014-04-28 at 18:33 +0200, Tommaso Francese wrote:
>
>> occupations = 'tetrahedra' ,
>
> tetrahedra are not in principle suitable for scf calculations ...
>
>> smearing = 'marzari-vanderbilt'
>
> ... and this option is incompaticle with the previous one
>
> P.
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> ------------------------------
>
> Message: 10
> Date: Mon, 28 Apr 2014 23:34:39 +0530
> From: Rajdeep Banerjee <rajdeep.jzs at gmail.com>
> Subject: Re: [Pw_forum] possibility of relax calculations with
> saw-tooth potentials (tefield)
> To: pw_forum at pwscf.org
> Message-ID:
> <CA+YfB7R22NLFhaBOy7VpZzgwUwr-4ead7UX+6u1cDcWq3hO0VA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Sclauzero Gabriele,
> thank you very much for your
> suggestion. If I may I'd like to ask another question:
> If my structure is already optimized and I want to see the effect of
> electric field on the band gap then are the following steps correct?
> 1. start with the optimized structure and relax it under the electric field
> (using tefield)
> 2. use the relax structure to do scf, nscf and dos.
>
> Thanks in advance.
> Rajdeep Banerjee
> (Ph. D. student)
> JNCASR, Bangalore,
> India
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>
> Message: 11
> Date: Tue, 29 Apr 2014 10:38:40 +0800
> From: Zarah Baiyee <z.baiyee at gmail.com>
> Subject: Re: [Pw_forum] DFT+U convergence
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAHr53h=j8msBj+z5r7BqFd0G95eDeaT-Csh-wNWj-cSCdxq-Dw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Giuseppe,
>
> Thanks for this.
>
> Regards
>
>
> On Mon, Apr 28, 2014 at 4:26 PM, Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> wrote:
>
>>
>> Dear Zarah
>> It's a kind of semiempirical (not a kind of magic, anyway...:-)), but
>> when you deal with metal oxides you may try to correct with +U the O
>> 2p shell. Sometimes the DFT+U(metal,oxygen) approach helps to reach
>> convergence more smoothly than DFT+U(metal). You may want to look at
>>
>> Himmetoglu, B.; Floris, A.; de Gironcoli, S.; Cococcioni, M. Int. J.
>> Quantum Chem. 2014, 114, 14-49.
>> Mattioli, G.; Alippi, P.; Filippone, F.; Caminiti, R.; Amore
>> Bonapasta, A. J. Phys. Chem. C 2010, 21694-21704, 114.
>>
>> HTH
>>
>> Giuseppe
>>
>> Giuseppe Mattioli
>> ISM-CNR
>> Italy
>>
>> Quoting Zarah Baiyee <z.baiyee at gmail.com>:
>>
>>> Dear All,
>>>
>>> I am working on a perovskite system, BaFeO3, and trying to include a
>>> hubbard correction for the Fe cation, yet struggling with convergence. I
>>> have read on previous posts, that convergence can be difficult using the
>>> pbe x-change correlation, therefore I have tried both with my initial pbe
>>> PPs and LDA PPs yet still struggling.
>>>
>>> Please find attached, the input files any advice would be much
>> appreciated.
>>>
>>> Kind Regards
>>>
>>> Zarah
>>
>>
>> --
>> ********************************************************
>> - 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>
>>
>> _______________________________________________
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> Message: 12
> Date: Tue, 29 Apr 2014 11:15:03 +0600
> From: Dmitry Korotin <dmitry at korotin.name>
> Subject: Re: [Pw_forum] Fwd: Error when using wannier_ham.x for
> graphene
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CADfewa4W0HD5yY+CHF04OvV4GyxTp5RZQR7r-UT=8utBXw7WFQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Helllo,
> it looks like you have chosen a wrong set of energy bands for projecting
> procedure.
> That is the output of projwfc.x for you graphene structure:
> ------
> state # 1: atom 1 (C ), wfc 1 (l=0 m= 1)
> state # 2: atom 1 (C ), wfc 2 (l=1 m= 1)
> state # 3: atom 1 (C ), wfc 2 (l=1 m= 2)
> state # 4: atom 1 (C ), wfc 2 (l=1 m= 3)
> state # 5: atom 2 (C ), wfc 1 (l=0 m= 1)
> state # 6: atom 2 (C ), wfc 2 (l=1 m= 1)
> state # 7: atom 2 (C ), wfc 2 (l=1 m= 2)
> state # 8: atom 2 (C ), wfc 2 (l=1 m= 3)
>
> k = 0.0000000000 0.0000000000 0.0000000000
> ==== e( 1) = -20.53160 eV ====
> psi = 0.490*[# 1]+0.490*[# 5]+
> |psi|^2 = 0.981
> ==== e( 2) = -8.84241 eV ====
> psi = 0.474*[# 2]+0.474*[# 6]+
> |psi|^2 = 0.948
> ==== e( 3) = -4.04773 eV ====
> psi = 0.249*[# 3]+0.249*[# 4]+0.249*[# 7]+0.249*[# 8]+
> |psi|^2 = 0.997
> ==== e( 4) = -4.04773 eV ====
> psi = 0.249*[# 3]+0.249*[# 4]+0.249*[# 7]+0.249*[# 8]+
> |psi|^2 = 0.997
> ==== e( 5) = 2.24270 eV ====
> psi = 0.004*[# 1]+0.004*[# 5]+
> |psi|^2 = 0.008
> ------
> According to wannier_ham.in file you are interested in states number 4 and
> 8 (p 3 states). And you suggest that these two states corresponds to bands
> number 4 and 5.
> As you can see from the listing above there are no any components of states
> 4 or 8 for band number 5 at Gamma-point. That is why the projection
> procedure fails at Gamma (an integer number in the string " Error in
> routine wannier_proj (1):" means the k-point number where a problem arises).
>
> I would advice you:
> 1) to compute the band structure of the compound
> 2) To define the energy interval (in eV) for bands under consideration
> 3) to use use_energy_int = .true. option and to define the bands set for
> projection via the minimum and maximum energy values like:
>
> Wannier# 1 -4.5 2.95
> atom 1
> p 3 1.0
> Wannier# 2 -4.5 2.95
> atom 2
> p 3 1.0
>
> Hope it helps :)
>
>
> 2014-04-28 20:20 GMT+06:00 jiaxu yan <yanjiaxu at gmail.com>:
>
>> Hi
>>
>> I have followed Sclauzero Gabriele's suggestions and the error still
>> occur:
>>
>>
>>
>>
>> * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Error in routine wannier_proj (1): wrong orthogonalization on
>> k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*
>>
>> Anyone know about it? All related files are attached...
>>
>> Wayne, Yan
>> Division of Physics and Applied Physics
>> School of Physical and Mathematical Sciences
>> Nanyang Technological University, Singapore
>> yanjiaxu at gmail.com <http://pwscf.org/mailman/listinfo/pw_forum>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Best regards,
> Dr. Dmitry Korotin
>
> Institute of Metal Physics
> S. Kovalevskaya, 18
> 620990 Yekaterinburg
> Russia
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> Message: 13
> Date: Tue, 29 Apr 2014 17:14:29 +0800
> From: jiaxu yan <yanjiaxu at gmail.com>
> Subject: Re: [Pw_forum] Fwd: Error when using wannier_ham.x for
> graphene
> To: pw_forum at pwscf.org
> Message-ID:
> <CAHzdssv3THfRYaU7VTA3PsEJd7Xf-1COxYYTkYbju4gZDdMz3g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi
>
>
>
> I have tried all possible methods, but it always failed, even try fitting
> all bands (Pls see the attached files). Any help...[?]
>
>
>
> Wayne, Yan
>
> Division of Physics and Applied Physics
>
> School of Physical and Mathematical Sciences
>
> Nanyang Technological University, Singapore
>
> yanjiaxu at gmail.com
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