[Pw_forum] Pw_forum Digest, Vol 100, Issue 15
fatema Mohamed
fatema.mohamed69 at yahoo.com
Wed Nov 18 11:01:52 CET 2015
Hello,I would like to ask if it is possible to restart a job in Fermi changing the mixing_beta parameter.Is the job going to restart with the new file the I put without an error or will keep using the initial parameter ? Fatema
On Tuesday, November 17, 2015 12:00 PM, "pw_forum-request at pwscf.org" <pw_forum-request at pwscf.org> wrote:
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Today's Topics:
1. adding vacuum (Jaret Qi)
2. Re: adding vacuum (Pascal Boulet)
3. About the coupling of atoms with the vacancy (Pankaj Sahota)
4. Re: adding vacuum (Jaret Qi)
5. Re: adding vacuum (Nicola Marzari)
6. Re: adding vacuum (Axel Kohlmeyer)
7. Re: adding vacuum (Jaret Qi)
8. SCF convergence problem of the charged system in Continuum
Solvation (Environ) (Yang, Chi-Ta)
9. Re: About the coupling of atoms with the vacancy
(stefano de gironcoli)
10. Wannier-2.0.1:-Reg (Suresh A)
11. Re: adding vacuum (Pascal Boulet)
----------------------------------------------------------------------
Message: 1
Date: Mon, 16 Nov 2015 15:40:14 +0000 (UTC)
From: Jaret Qi <jaretqi at yahoo.com>
Subject: [Pw_forum] adding vacuum
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<334504350.4498979.1447688414815.JavaMail.yahoo at mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"
Hello all,I am trying to minimize the interaction between my system and its periodic images. To do so, I introduced a layer of vacuum along the z-axis by increasing the lattice vector along the z-axis by 4A. At the same time, I fixed it by using this parameter: cell_dofree='2Dxy',But I have noticed atoms that are close to the vacuum move along the z-axis and vacuum is decreasing, is this wrong or I should use different cell_dofree?note:relaxation still ongoing, not relaxed yet.
JARET,ASU
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Message: 2
Date: Mon, 16 Nov 2015 17:26:57 +0100
From: Pascal Boulet <pascal.boulet at univ-amu.fr>
Subject: Re: [Pw_forum] adding vacuum
To: Jaret Qi <jaretqi at yahoo.com>, PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <BA43319A-9FC1-4128-AEC8-106440D93982 at univ-amu.fr>
Content-Type: text/plain; charset="iso-8859-1"
Hello,
4 angstroms wide seems to be very small for the vacuum. As a rule of thumb you should use at least 2.5 times the thickness of your slab. This is what we observed in the calculations of semiconductor slabs. This has to be tested.
Pascal
Le 16 nov. 2015 ? 16:40, Jaret Qi <jaretqi at yahoo.com> a ?crit :
> Hello all,
> I am trying to minimize the interaction between my system and its periodic images. To do so, I introduced a layer of vacuum along the z-axis by increasing the lattice vector along the z-axis by 4A. At the same time, I fixed it by using this parameter: cell_dofree='2Dxy',
> But I have noticed atoms that are close to the vacuum move along the z-axis and vacuum is decreasing, is this wrong or I should use different cell_dofree?
> note:relaxation still ongoing, not relaxed yet.
>
>
> JARET,
> ASU
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.boulet at univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si n?cessaire.
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Message: 3
Date: Mon, 16 Nov 2015 10:48:19 -0600
From: Pankaj Sahota <pankajsahota at gmail.com>
Subject: [Pw_forum] About the coupling of atoms with the vacancy
To: pw_forum at pwscf.org
Message-ID: <531FFBED-835D-40AD-9966-E1B47447A39F at gmail.com>
Content-Type: text/plain; charset=utf-8
Hello everybody,
Can anybody explain me what the nature of coupling of an atom?s moment with the nearby vacancy means? To decide the nature of interaction between two atoms, we need to have the presence of charge, but in case of vacancy, how can we say whether, the interaction is ferro or antiferromagnetic?
Thanks in advance
Pankaj
------------------------------
Message: 4
Date: Mon, 16 Nov 2015 20:17:45 +0000 (UTC)
From: Jaret Qi <jaretqi at yahoo.com>
Subject: Re: [Pw_forum] adding vacuum
To: Pascal Boulet <pascal.boulet at univ-amu.fr>, PWSCF Forum
<pw_forum at pwscf.org>
Message-ID:
<700700870.4640448.1447705065944.JavaMail.yahoo at mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"
but that will cost time!
On Monday, November 16, 2015 9:26 AM, Pascal Boulet <pascal.boulet at univ-amu.fr> wrote:
Hello,
4 angstroms wide seems to be very small for the vacuum. As a rule of thumb you should use at least 2.5 times the thickness of your slab. This is what we observed in the calculations of semiconductor slabs. This has to be tested.
Pascal
Le 16 nov. 2015 ? 16:40, Jaret Qi <jaretqi at yahoo.com> a ?crit :
Hello all,I am trying to minimize the interaction between my system and its periodic images. To do so, I introduced a layer of vacuum along the z-axis by increasing the lattice vector along the z-axis by 4A. At the same time, I fixed it by using this parameter: cell_dofree='2Dxy',But I have noticed atoms that are close to the vacuum move along the z-axis and vacuum is decreasing, is this wrong or I should use different cell_dofree?note:relaxation still ongoing, not relaxed yet.
JARET,ASU_______________________________________________
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--
Pascal Boulet?-?MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIEAix-Marseille Universit? -?ST JEROME - Avenue Escadrille Normandie Niemen - 13013 MarseilleT?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50Site?:?http://allos.up.univ-mrs.fr/pascal?- Email?:?pascal.boulet at univ-amu.frAfin de respecter l'environnement, merci de n'imprimer cet email que si n?cessaire.
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Message: 5
Date: Mon, 16 Nov 2015 21:30:56 +0100
From: Nicola Marzari <nicola.marzari at epfl.ch>
Subject: Re: [Pw_forum] adding vacuum
To: Jaret Qi <jaretqi at yahoo.com>, PWSCF Forum <pw_forum at pwscf.org>,
Pascal Boulet <pascal.boulet at univ-amu.fr>
Message-ID: <564A3D00.1040603 at epfl.ch>
Content-Type: text/plain; charset=windows-1252; format=flowed
On 16/11/2015 21:17, Jaret Qi wrote:
> but that will cost time!
you are right! just keep the 4 angstroms, no one will notice.
(actually, skip the calculations altogether, and make up some
plausible numbers in your paper - that will be even faster).
nicola
>
>
>
> On Monday, November 16, 2015 9:26 AM, Pascal Boulet
> <pascal.boulet at univ-amu.fr> wrote:
>
>
> Hello,
>
> 4 angstroms wide seems to be very small for the vacuum. As a rule of
> thumb you should use at least 2.5 times the thickness of your slab. This
> is what we observed in the calculations of semiconductor slabs. This has
> to be tested.
>
> Pascal
>
> Le 16 nov. 2015 ? 16:40, Jaret Qi <jaretqi at yahoo.com
> <mailto:jaretqi at yahoo.com>> a ?crit :
>
>> Hello all,
>> I am trying to minimize the interaction between my system and its
>> periodic images. To do so, I introduced a layer of vacuum along the
>> z-axis by increasing the lattice vector along the z-axis by 4A. At the
>> same time, I fixed it by using this parameter: cell_dofree='2Dxy',
>> But I have noticed atoms that are close to the vacuum move along the
>> z-axis and vacuum is decreasing, is this wrong or I should use
>> different cell_dofree?
>> note:relaxation still ongoing, not relaxed yet.
>>
>>
>> JARET,
>> ASU
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>> http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/
> Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie
> Niemen - 13013 Marseille
> T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Site : http://allos.up.univ-mrs.fr/pascal - Email :
> pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
> /Afin de respecter l'environnement, merci de n'imprimer cet email que si
> n?cessaire./
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
------------------------------
Message: 6
Date: Mon, 16 Nov 2015 15:46:04 -0500
From: Axel Kohlmeyer <akohlmey at gmail.com>
Subject: Re: [Pw_forum] adding vacuum
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CADTmJ6HY1-qbd+8djTvYjNE8Oi4JWHkWtEJk4Wpbjdr+pM+KWQ at mail.gmail.com>
Content-Type: text/plain; charset=UTF-8
On Mon, Nov 16, 2015 at 3:30 PM, Nicola Marzari <nicola.marzari at epfl.ch> wrote:
> On 16/11/2015 21:17, Jaret Qi wrote:
>> but that will cost time!
>
> you are right! just keep the 4 angstroms, no one will notice.
>
> (actually, skip the calculations altogether, and make up some
> plausible numbers in your paper - that will be even faster).
right! after all, we already know that the answer to the ultimate
question about life, the universe and everything is 42. ;-)
axel.
>
> nicola
>
>>
>>
>>
>> On Monday, November 16, 2015 9:26 AM, Pascal Boulet
>> <pascal.boulet at univ-amu.fr> wrote:
>>
>>
>> Hello,
>>
>> 4 angstroms wide seems to be very small for the vacuum. As a rule of
>> thumb you should use at least 2.5 times the thickness of your slab. This
>> is what we observed in the calculations of semiconductor slabs. This has
>> to be tested.
>>
>> Pascal
>>
>> Le 16 nov. 2015 ? 16:40, Jaret Qi <jaretqi at yahoo.com
>> <mailto:jaretqi at yahoo.com>> a ?crit :
>>
>>> Hello all,
>>> I am trying to minimize the interaction between my system and its
>>> periodic images. To do so, I introduced a layer of vacuum along the
>>> z-axis by increasing the lattice vector along the z-axis by 4A. At the
>>> same time, I fixed it by using this parameter: cell_dofree='2Dxy',
>>> But I have noticed atoms that are close to the vacuum move along the
>>> z-axis and vacuum is decreasing, is this wrong or I should use
>>> different cell_dofree?
>>> note:relaxation still ongoing, not relaxed yet.
>>>
>>>
>>> JARET,
>>> ASU
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>> Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/
>> Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie
>> Niemen - 13013 Marseille
>> T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>> Site : http://allos.up.univ-mrs.fr/pascal - Email :
>> pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
>> /Afin de respecter l'environnement, merci de n'imprimer cet email que si
>> n?cessaire./
>>
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
------------------------------
Message: 7
Date: Mon, 16 Nov 2015 20:49:43 +0000 (UTC)
From: Jaret Qi <jaretqi at yahoo.com>
Subject: Re: [Pw_forum] adding vacuum
To: Nicola Marzari <nicola.marzari at epfl.ch>, PWSCF Forum
<pw_forum at pwscf.org>, Pascal Boulet <pascal.boulet at univ-amu.fr>
Message-ID:
<1815771229.4690812.1447706983211.JavaMail.yahoo at mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"
To make it clear, I am not adding vacuum to isolate my system like in graphene where we make the z-axis large enough to make it graphene not graphite. My system is a (001) interface between semi-metallic and semiconductor, so i am trying to minimize the interaction along the interface which is along the z-axis and study some properties and match it with experimental results. I need a reasonable vacuum so I began with 4A.
On Monday, November 16, 2015 1:31 PM, Nicola Marzari <nicola.marzari at epfl.ch> wrote:
On 16/11/2015 21:17, Jaret Qi wrote:
> but that will cost time!
you are right! just keep the 4 angstroms, no one will notice.
(actually, skip the calculations altogether, and make up some
plausible numbers in your paper - that will be even faster).
??? ??? ??? nicola
>
>
>
> On Monday, November 16, 2015 9:26 AM, Pascal Boulet
> <pascal.boulet at univ-amu.fr> wrote:
>
>
> Hello,
>
> 4 angstroms wide seems to be very small for the vacuum. As a rule of
> thumb you should use at least 2.5 times the thickness of your slab. This
> is what we observed in the calculations of semiconductor slabs. This has
> to be tested.
>
> Pascal
>
> Le 16 nov. 2015 ? 16:40, Jaret Qi <jaretqi at yahoo.com
> <mailto:jaretqi at yahoo.com>> a ?crit :
>
>> Hello all,
>> I am trying to minimize the interaction between my system and its
>> periodic images. To do so, I introduced a layer of vacuum along the
>> z-axis by increasing the lattice vector along the z-axis by 4A. At the
>> same time, I fixed it by using this parameter: cell_dofree='2Dxy',
>> But I have noticed atoms that are close to the vacuum move along the
>> z-axis and vacuum is decreasing, is this wrong or I should use
>> different cell_dofree?
>> note:relaxation still ongoing, not relaxed yet.
>>
>>
>> JARET,
>> ASU
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>> http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/
> Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie
> Niemen - 13013 Marseille
> T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Site : http://allos.up.univ-mrs.fr/pascal - Email :
> pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
> /Afin de respecter l'environnement, merci de n'imprimer cet email que si
> n?cessaire./
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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Message: 8
Date: Mon, 16 Nov 2015 21:38:06 +0000
From: "Yang, Chi-Ta" <chita-yang at uiowa.edu>
Subject: [Pw_forum] SCF convergence problem of the charged system in
Continuum Solvation (Environ)
To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
Message-ID:
<BN3PR0401MB120370367A11A15F2A25573C8E150 at BN3PR0401MB1203.namprd04.prod.outlook.com>
Content-Type: text/plain; charset="iso-8859-1"
Dear all,
I am trying to study the dihydrogen phosphate adsorption on LiCoO2 in water environment, but having difficulty getting the SCF converged.
As suggested, I have changed ecutrho, mixing_beta, mixing_mode, degauss, and increase mixing_ndim & nbnd, but still not working.
Could anyone please help ~
Below are my Environ.in and input file. Shown in the very bottom are part of the "estimated scf accuracy" after 100 iterations.
Thanks a lot,
Chi-Ta Yang
University of Iowa
...............................
&Environ
!
environ_type = 'input'
environ_thr=1.d0
eps_mode='full'
tolrhopol = 5.D-13
mixrhopol = 0.6
env_static_permittivity = 80
env_surface_tension = 0.D0
env_pressure = 0.D0
!
/
..............................
&CONTROL
calculation = 'relax',
prefix = 'LiCoO2_b',
pseudo_dir = '/import/u/u1/uaf/uacyang1/PP',
outdir = './temp/',
!restart_mode = 'restart',
/
&SYSTEM
ibrav = 4,
celldm(1) = 10.772935768,
celldm(3) = 6.000000000,
nat = 62,
ntyp = 5,
tot_charge = -2,
ecutwfc = 40,
ecutrho = 480,
occupations = 'smearing',
smearing = 'mv',
degauss = 0.03,
nspin = 1,
assume_isolated= 'slabz'
nbnd=260
/
&ELECTRONS
electron_maxstep = 100,
diagonalization = 'cg',
conv_thr = 1.d-6,
mixing_mode='local-TF'
mixing_beta = 0.1,
mixing_ndim=12
/
&IONS
/
ATOMIC_SPECIES
Co 1.00 Co.pbe-nd-rrkjus.UPF
O 1.00 O.pbe-rrkjus.UPF
H 1.00 H.pbe-van_ak.UPF
Li 1.00 Li.pbe-n-van.UPF
P 1.00 P.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
O -2.013052208 4.394730956 -3.412139570
H -1.646168388 3.492905156 -3.334420757
O -0.982358582 0.725048315 -2.409935868
P 0.309275214 -0.126797993 -1.915310106
H -1.586454203 0.963612389 -1.673875637
O 1.320874748 0.767303347 -1.243788535
O 2.765283447 3.534337670 -1.207680525
H 1.405657379 0.835355246 0.238139354
H 2.829005124 3.380580613 0.239042736
O 1.423999636 0.858872404 1.284300305
O 4.261014423 0.865623952 1.327107419
O -0.014290678 3.333755297 1.349240393
O 2.846080466 3.327705005 1.289626533
Co -0.026553881 1.694252973 2.236598106
Co 2.862404124 1.673228403 2.247837242
Co -1.413469934 4.141678907 2.252993335
Co 1.400118971 4.163981595 2.238637018
O -0.005317417 0.037424429 3.287020389
O 2.843398269 0.040089478 3.266756910
O -1.433413640 2.504980693 3.266974623
O 1.421273301 2.503834068 3.285833005
Li 1.409779178 0.862134868 4.569440971
Li 4.289140705 0.839787792 4.584614816
Li 0.015168233 3.306784508 4.582886005
Li 2.833475466 3.328075914 4.569639359
O -0.002444537 1.648017108 5.894970935
O 2.850153791 1.646694828 5.892384953
O -1.425276503 4.115074155 5.892559603
O 1.422608974 4.116229771 5.894895924
Co -0.000480201 0.000163159 6.901918871
Co 2.850034898 0.000098025 6.901829836
Co -1.425664627 2.468478082 6.901862639
Co 1.424844280 2.468644544 6.901745522
O 1.426907608 0.821314982 7.909147218
O 4.274128261 0.821858460 7.911878159
O -0.000660753 3.290096800 7.911159586
O 2.851409162 3.288756016 7.909190076
Li 0.019808652 1.612143974 9.238385935
Li 2.837447459 1.634005612 9.222662693
Li -1.436345558 4.101310922 9.221363049
Li 1.443075369 4.078011971 9.239092537
O 1.430212295 2.433434981 10.528864611
O 4.284953479 2.431366997 10.546263749
O 0.008751740 4.897005802 10.546693189
O 2.856335029 4.899698592 10.526937960
Co 1.451513725 0.773198385 11.576411744
Co 4.265219926 0.795151595 11.563125488
Co -0.011188321 3.263544923 11.567906287
Co 2.878008832 3.242192999 11.578816714
O 0.005577841 1.608346799 12.527810165
O 2.866026248 1.602806828 12.466732342
O -1.409998439 4.071574946 12.485929453
O 1.427569909 4.077565821 12.535577586
H 0.021714113 1.551548591 13.578961111
H 1.445536592 4.098538522 13.579759895
O 0.084217896 1.396751579 15.024611916
O 1.532213522 4.162477479 15.077833044
H -1.258971695 3.974491186 15.513986838
P 5.392138948 0.125934082 15.743022733
O -1.866564100 4.215813663 16.245949202
H 4.494878527 1.451788284 17.157643942
O 4.865578267 0.552059651 17.237781886
K_POINTS {automatic}
4 4 1 1 1 1
...............................
estimated scf accuracy < 317.14072648 Ry
estimated scf accuracy < 160.72387516 Ry
estimated scf accuracy < 192.39009592 Ry
estimated scf accuracy < 92.22211467 Ry
estimated scf accuracy < 6.12788557 Ry
estimated scf accuracy < 8.07289150 Ry
estimated scf accuracy < 8.54947204 Ry
estimated scf accuracy < 23.65993747 Ry
estimated scf accuracy < 11.66848420 Ry
estimated scf accuracy < 199.22932437 Ry
estimated scf accuracy < 126.14325291 Ry
estimated scf accuracy < 41.68461601 Ry
estimated scf accuracy < 38.22909919 Ry
estimated scf accuracy < 28.56047317 Ry
estimated scf accuracy < 54.79317122 Ry
estimated scf accuracy < 57.60618358 Ry
estimated scf accuracy < 27.00069174 Ry
estimated scf accuracy < 37.99145505 Ry
estimated scf accuracy < 104.39434505 Ry
estimated scf accuracy < 131.91165554 Ry
estimated scf accuracy < 89.15233554 Ry
estimated scf accuracy < 3.82170490 Ry
estimated scf accuracy < 2.77485238 Ry
estimated scf accuracy < 1.07485998 Ry
estimated scf accuracy < 1.52115316 Ry
estimated scf accuracy < 2.75331246 Ry
estimated scf accuracy < 2.67842347 Ry
estimated scf accuracy < 1.25530033 Ry
estimated scf accuracy < 1.28041578 Ry
estimated scf accuracy < 0.98677839 Ry
estimated scf accuracy < 1507.30242084 Ry
estimated scf accuracy < 1504.25981314 Ry
estimated scf accuracy < 1505.41883928 Ry
estimated scf accuracy < 1470.99080902 Ry
estimated scf accuracy < 1494.37056195 Ry
estimated scf accuracy < 1513.67488930 Ry
estimated scf accuracy < 1511.71657016 Ry
estimated scf accuracy < 1507.63130469 Ry
estimated scf accuracy < 1481.86129876 Ry
estimated scf accuracy < 1480.44670056 Ry
estimated scf accuracy < 1488.43838425 Ry
estimated scf accuracy < 1508.81905891 Ry
estimated scf accuracy < 1510.20884399 Ry
estimated scf accuracy < 535.96634761 Ry
estimated scf accuracy < 626.14631876 Ry
estimated scf accuracy < 622.68091534 Ry
estimated scf accuracy < 416.09289558 Ry
estimated scf accuracy < 201.78157150 Ry
estimated scf accuracy < 61.25426088 Ry
estimated scf accuracy < 29.96644383 Ry
estimated scf accuracy < 16.67869693 Ry
estimated scf accuracy < 13.58895109 Ry
estimated scf accuracy < 7.38429878 Ry
estimated scf accuracy < 5.84779665 Ry
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Message: 9
Date: Tue, 17 Nov 2015 00:58:51 +0100
From: stefano de gironcoli <degironc at sissa.it>
Subject: Re: [Pw_forum] About the coupling of atoms with the vacancy
To: pw_forum at pwscf.org
Message-ID: <564A6DBB.1020604 at sissa.it>
Content-Type: text/plain; charset=utf-8; format=flowed
On 16/11/2015 17:48, Pankaj Sahota wrote:
> Hello everybody,
> Can anybody explain me what the nature of coupling of an atom?s moment with the nearby vacancy means? To decide the nature of interaction between two atoms, we need to have the presence of charge, but in case of vacancy, how can we say whether, the interaction is ferro or antiferromagnetic?
i don't know the detail of your system but can imagine that if the
vacancy localizes some electronic state around its location and the
system is magnetic then the the question of whether the coupling with
the surrounding atoms is ferro or antiferro can make sense.
stefano
>
> Thanks in advance
> Pankaj
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
------------------------------
Message: 10
Date: Tue, 17 Nov 2015 10:41:28 +0530
From: Suresh A <suresh2007pgp19 at gmail.com>
Subject: [Pw_forum] Wannier-2.0.1:-Reg
To: pw_forum at pwscf.org
Message-ID:
<CAE_UR+VX6hiySWZkVQYPLbMs+DAnJiZ4yGrRKGuLUY0-xAFsqQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Respected Experts/Friends,
I installed Quantum espresso-5.2.1
and Wannier90-2.0.1 seperately in my system. Already wannier90-1.2 is
installed in quantum espresso-5.2.1 thus bin directory contains
pw2wannier.x executable.
I tried to calculate transport properties of silicon which is in
wannier90-2.0.1/examples/example16-withqe. The procedure for calculating
silicon transport properties as it is in tutorial guide is as follows
1. pw.x < Si.scf > scf.out
2. pw.x < Si.nscf > nscf.out
*3. wannier90.x -pp Si4. pw2wannier90.x < Si.pw2wan > pw2wan.out5.
wannier90.x Si6. postw90.x Si*
For my calculation i used wannier90.x & postw90.x which is presented in
wannier90-2.0.1 folder and pw2wannier.x which is in quantum espresso-5.2.1
folder. I used this because when i use wannier90.x which is in quantum
espresso-5.2.1 folder it shows error as boltzwann is not implemented in
wannier90-1.0. Is my procedure to calculate transport properties for
example16-withqe is right?
Thank you
With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
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Message: 11
Date: Tue, 17 Nov 2015 08:35:16 +0100
From: Pascal Boulet <pascal.boulet at univ-amu.fr>
Subject: Re: [Pw_forum] adding vacuum
To: Jaret Qi <jaretqi at yahoo.com>
Cc: PWSCF Forum <pw_forum at pwscf.org>, Nicola Marzari
<nicola.marzari at epfl.ch>
Message-ID: <8EA59E93-4451-417E-9954-9AA4B8FDBC4B at univ-amu.fr>
Content-Type: text/plain; charset="iso-8859-1"
So, I think in this case you should also relax the z-axis: The system tends to fill the vacuum by moving atoms since it cannot adapt the cell parameter.
Pascal
Le 16 nov. 2015 ? 21:49, Jaret Qi <jaretqi at yahoo.com> a ?crit :
> To make it clear, I am not adding vacuum to isolate my system like in graphene where we make the z-axis large enough to make it graphene not graphite. My system is a (001) interface between semi-metallic and semiconductor, so i am trying to minimize the interaction along the interface which is along the z-axis and study some properties and match it with experimental results. I need a reasonable vacuum so I began with 4A.
>
>
>
>
>
> On Monday, November 16, 2015 1:31 PM, Nicola Marzari <nicola.marzari at epfl.ch> wrote:
>
>
> On 16/11/2015 21:17, Jaret Qi wrote:
> > but that will cost time!
>
> you are right! just keep the 4 angstroms, no one will notice.
>
> (actually, skip the calculations altogether, and make up some
> plausible numbers in your paper - that will be even faster).
>
> nicola
>
> >
> >
> >
> > On Monday, November 16, 2015 9:26 AM, Pascal Boulet
> > <pascal.boulet at univ-amu.fr> wrote:
> >
> >
> > Hello,
> >
> > 4 angstroms wide seems to be very small for the vacuum. As a rule of
> > thumb you should use at least 2.5 times the thickness of your slab. This
> > is what we observed in the calculations of semiconductor slabs. This has
> > to be tested.
> >
> > Pascal
> >
> > Le 16 nov. 2015 ? 16:40, Jaret Qi <jaretqi at yahoo.com
> > <mailto:jaretqi at yahoo.com>> a ?crit :
> >
> >> Hello all,
> >> I am trying to minimize the interaction between my system and its
> >> periodic images. To do so, I introduced a layer of vacuum along the
> >> z-axis by increasing the lattice vector along the z-axis by 4A. At the
> >> same time, I fixed it by using this parameter: cell_dofree='2Dxy',
> >> But I have noticed atoms that are close to the vacuum move along the
> >> z-axis and vacuum is decreasing, is this wrong or I should use
> >> different cell_dofree?
> >> note:relaxation still ongoing, not relaxed yet.
> >>
> >>
> >> JARET,
> >> ASU
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> > --
> > Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/
> > Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie
> > Niemen - 13013 Marseille
> > T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> > Site : http://allos.up.univ-mrs.fr/pascal - Email :
> > pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
> > /Afin de respecter l'environnement, merci de n'imprimer cet email que si
> > n?cessaire./
>
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> >
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>
>
>
--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.boulet at univ-amu.fr
Afin de respecter l'environnement, merci de n'imprimer cet email que si n?cessaire.
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