<div dir="ltr">Dear researchers<div><br></div><div>Thanks for your kind reply and suggestions. I will make the suggested modifications.</div><div><br></div><div>Thanks</div><div>Kanak</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 27, 2015 at 4:00 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>
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Today's Topics:<br>
<br>
1. Re: BFGS Relaxation (Lorenzo Paulatto)<br>
2. Re: Proper application of LDA+U only on specific orbital of a<br>
particular atom (Tiana Davide)<br>
3. Re: BFGS Relaxation (ashkan shekaari)<br>
4. Re: How to calculate inverse participation ratio (IPR) using<br>
espresso? (Stefano de Gironcoli)<br>
5. Re: BFGS Relaxation (Lorenzo Paulatto)<br>
6. Re: charge analysis (Jure Varlec)<br>
7. Re: BFGS Relaxation (ashkan shekaari)<br>
8. Re: BFGS Relaxation (ashkan shekaari)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 26 Jul 2015 10:29:59 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] BFGS Relaxation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <1698107.M9CLjNTRp0@paulaxps><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
On Saturday, July 25, 2015 07:28:34 PM Kanak Datta wrote:<br>
> 1. I just wanted to know whether the cutoff values are ok or not.......As I<br>
> am from EEE background..I have very little knowledge on these things.....<br>
<br>
They are problably not, you have to test convergence. You can use the initial<br>
geometry (if it is not completely off) with a single k-point. As you pseudos<br>
are norm-conserving you do not need to set ecutrho: the default value of<br>
4*ecutwfc is ok. On the other hand a convergen ecutwfc is going to be between<br>
40Ry and 120Ry, you'll see. As converged you can take 1mRy/atom, but if you<br>
want to study other properties you've better check convergence of those<br>
directly.<br>
<br>
> 2. Besides should the van der waals corrections be applied in relaxation<br>
> part from the beginning?<br>
<br>
yes<br>
<br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
+33 (0)1 44 275 084 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br>
23-24/4?16 Bo?te courrier 115<br>
4 place Jussieu 75252 Paris C?dex 05<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Sun, 26 Jul 2015 14:37:58 +0000<br>
From: Tiana Davide <<a href="mailto:davide.tiana@epfl.ch">davide.tiana@epfl.ch</a>><br>
Subject: Re: [Pw_forum] Proper application of LDA+U only on specific<br>
orbital of a particular atom<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:DB91592BAE3684499E963FC09FC87E750D542B37@REXMC.intranet.epfl.ch">DB91592BAE3684499E963FC09FC87E750D542B37@REXMC.intranet.epfl.ch</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Simply Define it as a new atom type than apply to that type +U correction<br>
________________________________________<br>
From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>] on behalf of <a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a> [<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>]<br>
Sent: 26 July 2015 12:00<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Subject: Pw_forum Digest, Vol 96, Issue 25<br>
<br>
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When replying, please edit your Subject line so it is more specific<br>
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Today's Topics:<br>
<br>
1. BFGS Relaxation (Kanak Datta)<br>
2. Re: How to calculate orbital coefficient in QE?<br>
(Giuseppe Mattioli)<br>
3. (no subject) (ashkan shekaari)<br>
4. Proper application of LDA+U only on specific orbital of a<br>
particular atom (YousafMasood)<br>
5. Is vdw correction implemented in ph.x of QE 5.2 version? (Yin Li)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sat, 25 Jul 2015 19:28:34 +0600<br>
From: Kanak Datta <<a href="mailto:kanakeee08@gmail.com">kanakeee08@gmail.com</a>><br>
Subject: [Pw_forum] BFGS Relaxation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAPGf_QHRWTjpqy7hkeQP8MTOJxwRDhtbeAn%2Ba%2BRH9WGHrnL3xg@mail.gmail.com">CAPGf_QHRWTjpqy7hkeQP8MTOJxwRDhtbeAn+a+RH9WGHrnL3xg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear researchers<br>
<br>
For BFGS relaxation of bilayer WS2..I have been using the following code...<br>
&CONTROL<br>
calculation = 'relax',<br>
restart_mode = 'from_scratch',<br>
outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit<br>
5.1.2-mpich2\WS2Bilayer\outdir',<br>
prefix = 'WS2Bilayer',<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
a = 1.86,<br>
nat = 6,<br>
ntyp = 2,<br>
occupations = 'smearing',<br>
smearing = 'methfessel-paxton',<br>
degauss = 0.001,<br>
nspin=2,<br>
ecutwfc = 20,<br>
ecutrho = 160,<br>
nbnd = 30,<br>
starting_magnetization=0.6,<br>
/<br>
<br>
&ELECTRONS<br>
conv_thr = 1.0d-5,<br>
mixing_mode = 'plain',<br>
mixing_beta = 0.7,<br>
diagonalization = 'david',<br>
diago_full_acc = .true.<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs',<br>
pot_extrapolation = 'second_order',<br>
wfc_extrapolation = 'second_order',<br>
upscale = 100,<br>
/<br>
CELL_PARAMETERS<br>
1.5 0.8660254038 0.00000<br>
1.5 -0.8660254038 0.00000<br>
0.0000 0.00000 15.0<br>
ATOMIC_SPECIES<br>
W 183.84 W.pbe-hgh.UPF<br>
S 32.066 S.pbe-hgh.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
S 0.000000000 0.000000000 5.15<br>
S 0.000000000 0.000000000 2<br>
W 1.818653348 0.000000000 3.575<br>
S 0.000000000 0.000000000 8.6<br>
S 0.000000000 0.000000000 10.175<br>
W 1.818653348 0.000000000 11.75<br>
K_POINTS {automatic}<br>
24 24 1 0 0 0<br>
<br>
<br>
1. I just wanted to know whether the cutoff values are ok or not.......As I<br>
am from EEE background..I have very little knowledge on these things.....<br>
2. Besides should the van der waals corrections be applied in relaxation<br>
part from the beginning?<br>
<br>
Thanks in advance.<br>
<br>
Sincerely yours<br>
kanak<br>
BUET<br>
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Message: 2<br>
Date: Sat, 25 Jul 2015 16:10:34 +0200<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] How to calculate orbital coefficient in QE?<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:20150725161034.Horde.NuD3mhkwxeD1Dia0I0nGaw1@webmail.sic.rm.cnr.it">20150725161034.Horde.NuD3mhkwxeD1Dia0I0nGaw1@webmail.sic.rm.cnr.it</a>><br>
Content-Type: text/plain; charset=UTF-8; format=flowed; DelSp=Yes<br>
<br>
<br>
Dear Reza<br>
<br>
Please add always your scientific affiliation beside your name to your<br>
posts to this forum.<br>
<br>
Regarding your question, a single Kohn-Sham orbital corresponds to<br>
each eigenvalue. If you want to know the projection of the KS orbitals<br>
on the lowdin atomic-centered basis set (i.e., the atomic<br>
contributions to all the KS orbitals) you should post-process your<br>
pw.x calculation by using projwfc.x (see the corresponding manual for<br>
details).<br>
<br>
HTH<br>
<br>
Giuseppe<br>
<br>
Giuseppe Mattioli<br>
ISM-CNR<br>
Italy<br>
<br>
Quoting reza vatan <<a href="mailto:rezavatan64@gmail.com">rezavatan64@gmail.com</a>>:<br>
<br>
> Dear all,<br>
><br>
> When I run PWSCF for a system, QE just gives me the eigenvalues for each k<br>
> point but not the orbital (or wavefunction) coefficients of those<br>
> eigenvalues. I used the "wf_collect=.true." in my input file (attached<br>
> file) but still no wavefuction coefficient. Does anyone here know how I can<br>
> get the coefficients?<br>
><br>
> Thanks in advances.<br>
><br>
> Best,<br>
> Reza.<br>
<br>
<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>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Sat, 25 Jul 2015 21:40:07 +0430<br>
From: ashkan shekaari <<a href="mailto:shekaari@gmail.com">shekaari@gmail.com</a>><br>
Subject: [Pw_forum] (no subject)<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAGchC0vkuZEm6Ee8DVihZ35WbvgGiZ9ScB1h9cvR0Q5kgfB88A@mail.gmail.com">CAGchC0vkuZEm6Ee8DVihZ35WbvgGiZ9ScB1h9cvR0Q5kgfB88A@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear users<br>
For a cp run, how one can tune parameters such as emass , emass cutoff,<br>
fnosep, fnoseh?<br>
<br>
Kind regards<br>
Ashkan Shekaari<br>
Tell: <a href="tel:%2B98%20933%20459%207122" value="+989334597122">+98 933 459 7122</a>; <a href="tel:%2B98%20921%20346%207384" value="+989213467384">+98 921 346 7384</a><br>
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------------------------------<br>
<br>
Message: 4<br>
Date: Sun, 26 Jul 2015 02:31:20 +0900<br>
From: YousafMasood <<a href="mailto:masyousaf1@unist.ac.kr">masyousaf1@unist.ac.kr</a>><br>
Subject: [Pw_forum] Proper application of LDA+U only on specific<br>
orbital of a particular atom<br>
To: " QE Forum " <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1437845480426.77115.unist@unist.ac.kr">1437845480426.77115.unist@unist.ac.kr</a>><br>
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<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Sun, 26 Jul 2015 09:00:18 +0100<br>
From: "Yin Li" <<a href="mailto:liyincumt@gmail.com">liyincumt@gmail.com</a>><br>
Subject: [Pw_forum] Is vdw correction implemented in ph.x of QE 5.2<br>
version?<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:201507260900180496327@gmail.com">201507260900180496327@gmail.com</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Dear QE developers,<br>
<br>
It is an exciting news that QE 5.2 has been released. I wonder whether in this new version I can involve vdw-correction in phonon calculation.<br>
Thank you very much in advance!<br>
<br>
Best Regards,<br>
Yin<br>
<br>
<br>
<br>
Dr. Yin Li<br>
Research Associate<br>
Department of Biophysics,Medical School, University of Pecs,<br>
No.12 Szigeti Street, Pecs, H-7624, HUNGARY<br>
Phone: <a href="tel:%2B36-72-535271" value="+3672535271">+36-72-535271</a>/36271<br>
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------------------------------<br>
<br>
Message: 3<br>
Date: Sun, 26 Jul 2015 21:50:20 +0430<br>
From: ashkan shekaari <<a href="mailto:shekaari@gmail.com">shekaari@gmail.com</a>><br>
Subject: Re: [Pw_forum] BFGS Relaxation<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAGchC0sWEFBPGPxyXdobiQmXEkw+Jf6oCn8_n9Q=<a href="mailto:ocUkR29qzg@mail.gmail.com">ocUkR29qzg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear kanak<br>
Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc.<br>
Set mixing mode local TF because of inhomogenity.<br>
Set conv thr of order 10^-9set dt= 20<br>
<br>
Kind regards<br>
Ashkan Shekaari<br>
Tell: <a href="tel:%2B98%20933%20459%207122" value="+989334597122">+98 933 459 7122</a>; <a href="tel:%2B98%20921%20346%207384" value="+989213467384">+98 921 346 7384</a><br>
On Jul 25, 2015 5:59 PM, "Kanak Datta" <<a href="mailto:kanakeee08@gmail.com">kanakeee08@gmail.com</a>> wrote:<br>
<br>
> Dear researchers<br>
><br>
> For BFGS relaxation of bilayer WS2..I have been using the following code...<br>
> &CONTROL<br>
> calculation = 'relax',<br>
> restart_mode = 'from_scratch',<br>
> outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit<br>
> 5.1.2-mpich2\WS2Bilayer\outdir',<br>
> prefix = 'WS2Bilayer',<br>
> /<br>
> &SYSTEM<br>
> ibrav = 0,<br>
> a = 1.86,<br>
> nat = 6,<br>
> ntyp = 2,<br>
> occupations = 'smearing',<br>
> smearing = 'methfessel-paxton',<br>
> degauss = 0.001,<br>
> nspin=2,<br>
> ecutwfc = 20,<br>
> ecutrho = 160,<br>
> nbnd = 30,<br>
> starting_magnetization=0.6,<br>
> /<br>
><br>
> &ELECTRONS<br>
> conv_thr = 1.0d-5,<br>
> mixing_mode = 'plain',<br>
> mixing_beta = 0.7,<br>
> diagonalization = 'david',<br>
> diago_full_acc = .true.<br>
> /<br>
> &IONS<br>
> ion_dynamics = 'bfgs',<br>
> pot_extrapolation = 'second_order',<br>
> wfc_extrapolation = 'second_order',<br>
> upscale = 100,<br>
> /<br>
> CELL_PARAMETERS<br>
> 1.5 0.8660254038 0.00000<br>
> 1.5 -0.8660254038 0.00000<br>
> 0.0000 0.00000 15.0<br>
> ATOMIC_SPECIES<br>
> W 183.84 W.pbe-hgh.UPF<br>
> S 32.066 S.pbe-hgh.UPF<br>
> ATOMIC_POSITIONS (angstrom)<br>
> S 0.000000000 0.000000000 5.15<br>
> S 0.000000000 0.000000000 2<br>
> W 1.818653348 0.000000000 3.575<br>
> S 0.000000000 0.000000000 8.6<br>
> S 0.000000000 0.000000000 10.175<br>
> W 1.818653348 0.000000000 11.75<br>
> K_POINTS {automatic}<br>
> 24 24 1 0 0 0<br>
><br>
><br>
> 1. I just wanted to know whether the cutoff values are ok or not.......As<br>
> I am from EEE background..I have very little knowledge on these things.....<br>
> 2. Besides should the van der waals corrections be applied in relaxation<br>
> part from the beginning?<br>
><br>
> Thanks in advance.<br>
><br>
> Sincerely yours<br>
> kanak<br>
> BUET<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" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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------------------------------<br>
<br>
Message: 4<br>
Date: Sun, 26 Jul 2015 19:25:25 +0200<br>
From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>
Subject: Re: [Pw_forum] How to calculate inverse participation ratio<br>
(IPR) using espresso?<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:E63CD46C-A218-4FDD-AAA8-54F002EF85EF@sissa.it">E63CD46C-A218-4FDD-AAA8-54F002EF85EF@sissa.it</a>><br>
Content-Type: text/plain; charset=us-ascii<br>
<br>
I guess what you may look at is the integral of |psi|^4 over your cell. There should be a post-processing tool computing local density of states (basically |psi|^2) that could be easily modified for your purpose<br>
<br>
stefano<br>
(sent from my phone)<br>
<br>
> On 24 Jul 2015, at 02:12, reza vatan <<a href="mailto:rezavatan64@gmail.com">rezavatan64@gmail.com</a>> wrote:<br>
><br>
> Dear all,<br>
><br>
> I obtained the DOS plot (the attachment) of a-Si generated by a supercell containing 64 atom using QE. For finding mobility edge in my DOS plot, I'm willing to calculate the inverse participation ratio of the electronic states in the plot as a measure of localization. I'm wondering if there is any way to calculate IPR using Espresso output files.<br>
><br>
> Any suggestion would be highly appreciated.<br>
><br>
> Thanks in advance.<br>
><br>
> Best,<br>
> Reza<br>
> <dos.png><br>
> _______________________________________________<br>
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<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Sun, 26 Jul 2015 22:33:22 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] BFGS Relaxation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <13697678.1KnueQC9tk@paulaxps><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
On Sunday, July 26, 2015 09:50:20 PM ashkan shekaari wrote:<br>
> Dear kanak<br>
> Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc.<br>
<br>
Dear Ashkan,<br>
this is not the first time that I see you giving this advice. Do you have any<br>
specific reason for choosing a factor 5?<br>
Kanak only has norm-conserving pseudos, which normally do not require any more<br>
than the default value: ecutrho=4*ecutwfc. Using 5 instead of 4 would require<br>
an interpolation at every scf step, which takes cpu time and memory.<br>
<br>
> Set mixing mode local TF because of inhomogenity.<br>
> Set conv thr of order 10^-9set dt= 20<br>
<br>
dt is not used by BFGS<br>
<br>
kind regards<br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
+33 (0)1 44 275 084 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br>
23-24/4?16 Bo?te courrier 115<br>
4 place Jussieu 75252 Paris C?dex 05<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Mon, 27 Jul 2015 09:17:10 +0200<br>
From: Jure Varlec <<a href="mailto:jure.varlec@ki.si">jure.varlec@ki.si</a>><br>
Subject: Re: [Pw_forum] charge analysis<br>
To: <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:20150727091710.4d8c5542@ki.si">20150727091710.4d8c5542@ki.si</a>><br>
Content-Type: text/plain; charset="US-ASCII"<br>
<br>
Dear Raj kamal,<br>
<br>
In order to calculate Bader charges, you need to do three steps:<br>
<br>
- Do an scf calculation using pw.x.<br>
- Use pp.x to extract the charge density and put it into a CUBE file.<br>
Use the same prefix and outdir as for pw.x and use iflag = 3 and<br>
output_format = 6 to generate the CUBE file.<br>
- Use the program linked below to compute Bader or Vornoi charges.<br>
<br>
<a href="http://theory.cm.utexas.edu/henkelman/code/bader/" rel="noreferrer" target="_blank">http://theory.cm.utexas.edu/henkelman/code/bader/</a><br>
<br>
Regards,<br>
<br>
Jure Varlec<br>
National Institute of Chemistry<br>
Ljubljana<br>
<br>
<br>
On Sat, 25 Jul 2015 06:18:51 +0530<br>
Raj kamal <<a href="mailto:rajkamalloyola@gmail.com">rajkamalloyola@gmail.com</a>> wrote:<br>
<br>
> dear QE experts,<br>
> i need to calculate badar charge or charge<br>
> analysis calculation for my lithium intercalated graphene system .i<br>
> tried lot to learn about this i couldnt much info .kindly please<br>
> anyone send me clear description of input and output of any system of<br>
> charge analysis.thanks in advance.<br>
><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Mon, 27 Jul 2015 11:56:36 +0430<br>
From: ashkan shekaari <<a href="mailto:shekaari@gmail.com">shekaari@gmail.com</a>><br>
Subject: Re: [Pw_forum] BFGS Relaxation<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAGchC0sYtBh-bxSu26U8twydcWsL6HFcXUCd17gYKAxCRKVmeg@mail.gmail.com">CAGchC0sYtBh-bxSu26U8twydcWsL6HFcXUCd17gYKAxCRKVmeg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Lorenzo<br>
dt only works in cp MD .<br>
Thanks so much for your attention.<br>
<br>
Kind regards<br>
Ashkan Shekaari<br>
Tell: <a href="tel:%2B98%20933%20459%207122" value="+989334597122">+98 933 459 7122</a>; <a href="tel:%2B98%20921%20346%207384" value="+989213467384">+98 921 346 7384</a><br>
On Jul 27, 2015 1:04 AM, "Lorenzo Paulatto" <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
wrote:<br>
<br>
> On Sunday, July 26, 2015 09:50:20 PM ashkan shekaari wrote:<br>
> > Dear kanak<br>
> > Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc.<br>
><br>
> Dear Ashkan,<br>
> this is not the first time that I see you giving this advice. Do you have<br>
> any<br>
> specific reason for choosing a factor 5?<br>
> Kanak only has norm-conserving pseudos, which normally do not require any<br>
> more<br>
> than the default value: ecutrho=4*ecutwfc. Using 5 instead of 4 would<br>
> require<br>
> an interpolation at every scf step, which takes cpu time and memory.<br>
><br>
> > Set mixing mode local TF because of inhomogenity.<br>
> > Set conv thr of order 10^-9set dt= 20<br>
><br>
> dt is not used by BFGS<br>
><br>
> kind regards<br>
><br>
> --<br>
> Dr. Lorenzo Paulatto<br>
> IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
> +33 (0)1 44 275 084 / skype: paulatz<br>
> <a href="http://www.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br>
> 23-24/4?16 Bo?te courrier 115<br>
> 4 place Jussieu 75252 Paris C?dex 05<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" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
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Message: 8<br>
Date: Mon, 27 Jul 2015 12:04:48 +0430<br>
From: ashkan shekaari <<a href="mailto:shekaari@gmail.com">shekaari@gmail.com</a>><br>
Subject: Re: [Pw_forum] BFGS Relaxation<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAGchC0uxYmxvc8LJQka9d7rpnKJEVOGAvO3u8-bruVhJZHipuQ@mail.gmail.com">CAGchC0uxYmxvc8LJQka9d7rpnKJEVOGAvO3u8-bruVhJZHipuQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear kanak<br>
Another thing<br>
Set vdw_corr='grimme-d2'<br>
In &system card to consider van deer Waals interaction between layers. It<br>
works nice.<br>
<br>
Kind regards<br>
Ashkan Shekaari<br>
Tell: <a href="tel:%2B98%20933%20459%207122" value="+989334597122">+98 933 459 7122</a>; <a href="tel:%2B98%20921%20346%207384" value="+989213467384">+98 921 346 7384</a><br>
On Jul 25, 2015 5:59 PM, "Kanak Datta" <<a href="mailto:kanakeee08@gmail.com">kanakeee08@gmail.com</a>> wrote:<br>
<br>
> Dear researchers<br>
><br>
> For BFGS relaxation of bilayer WS2..I have been using the following code...<br>
> &CONTROL<br>
> calculation = 'relax',<br>
> restart_mode = 'from_scratch',<br>
> outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit<br>
> 5.1.2-mpich2\WS2Bilayer\outdir',<br>
> prefix = 'WS2Bilayer',<br>
> /<br>
> &SYSTEM<br>
> ibrav = 0,<br>
> a = 1.86,<br>
> nat = 6,<br>
> ntyp = 2,<br>
> occupations = 'smearing',<br>
> smearing = 'methfessel-paxton',<br>
> degauss = 0.001,<br>
> nspin=2,<br>
> ecutwfc = 20,<br>
> ecutrho = 160,<br>
> nbnd = 30,<br>
> starting_magnetization=0.6,<br>
> /<br>
><br>
> &ELECTRONS<br>
> conv_thr = 1.0d-5,<br>
> mixing_mode = 'plain',<br>
> mixing_beta = 0.7,<br>
> diagonalization = 'david',<br>
> diago_full_acc = .true.<br>
> /<br>
> &IONS<br>
> ion_dynamics = 'bfgs',<br>
> pot_extrapolation = 'second_order',<br>
> wfc_extrapolation = 'second_order',<br>
> upscale = 100,<br>
> /<br>
> CELL_PARAMETERS<br>
> 1.5 0.8660254038 0.00000<br>
> 1.5 -0.8660254038 0.00000<br>
> 0.0000 0.00000 15.0<br>
> ATOMIC_SPECIES<br>
> W 183.84 W.pbe-hgh.UPF<br>
> S 32.066 S.pbe-hgh.UPF<br>
> ATOMIC_POSITIONS (angstrom)<br>
> S 0.000000000 0.000000000 5.15<br>
> S 0.000000000 0.000000000 2<br>
> W 1.818653348 0.000000000 3.575<br>
> S 0.000000000 0.000000000 8.6<br>
> S 0.000000000 0.000000000 10.175<br>
> W 1.818653348 0.000000000 11.75<br>
> K_POINTS {automatic}<br>
> 24 24 1 0 0 0<br>
><br>
><br>
> 1. I just wanted to know whether the cutoff values are ok or not.......As<br>
> I am from EEE background..I have very little knowledge on these things.....<br>
> 2. Besides should the van der waals corrections be applied in relaxation<br>
> part from the beginning?<br>
><br>
> Thanks in advance.<br>
><br>
> Sincerely yours<br>
> kanak<br>
> BUET<br>
><br>
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</blockquote></div><br></div>