<div dir="ltr">Dear Dr. <span style="font-size:12.8px">Yun-Peng</span><br style="font-size:12.8px"><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Blank lines are not the problem. I had already checked.</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Best</span></div><div><span style="font-size:12.8px">Kanak</span></div><div><span style="font-size:12.8px">EEE, BUET</span></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 12, 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: Parity wave function (Andrea Dal Corso)<br>
2. Re: kpoints for transmission calculations and complex band<br>
structures? (Yue-Wen Fang)<br>
3. Re: Problem with phonon dispersion: q2r no flfrc produced<br>
(Yue-Wen Fang)<br>
4. Cut-off and 6 core (reyna mendez camacho)<br>
5. FW: Cut-off and 6 core (reyna mendez camacho)<br>
6. magnetic anisotropy calculation using fully-relativistic PPs<br>
(Peter Cybertron)<br>
7. Projected DOS (Kanak Datta)<br>
8. Re: Projected DOS (Peter Cybertron)<br>
9. Re: magnetic anisotropy calculation using fully-relativistic<br>
PPs (azadeh aezami)<br>
10. Re: magnetic anisotropy calculation using fully-relativistic<br>
PPs (Ari P Seitsonen)<br>
11. magnetic anisotropy calculation using fully-relativistic PPs<br>
(Youssef)<br>
12. Re: magnetic anisotropy calculation using fully-relativistic<br>
PPs (Peter Cybertron)<br>
13. Re: magnetic anisotropy calculation using fully-relativistic<br>
PPs (yuewen.fang)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 11 Sep 2015 12:00:17 +0200<br>
From: Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a>><br>
Subject: Re: [Pw_forum] Parity wave function<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1441965617.31642.19.camel@ulisse.cm.sissa.it" target="_blank">1441965617.31642.19.camel@ulisse.cm.sissa.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Fri, 2015-09-11 at 11:47 +0200, Andrea Dal Corso wrote:<br>
> The group should have inversion to check the parity with respect<br>
> inversion symmetry. You can have all the information that are in the<br>
> character tables when you know how a wavefunction<br>
<br>
Sorry, I meant ... when you know according to which representation a<br>
wavefunction transform ..,<br>
<br>
> but which information is of interest to you depends<br>
> on your problem, it cannot be found in a QE manual.<br>
><br>
> Andrea<br>
><br>
> On Fri, 2015-09-11 at 13:59 +0430, Mohsen Modaresi wrote:<br>
> > Hi Andrea,<br>
> ><br>
> > Thanks for your answer.<br>
> ><br>
> > In the bands out put,<br>
> ><br>
> > **************************************************************************<br>
> ><br>
> > xk=( 0.00000, 0.00000, 0.00000 )<br>
> ><br>
> > double point group C_s (m)<br>
> > there are 4 classes and 2 irreducible representations<br>
> > the character table:<br>
> ><br>
> > E -E s -s<br>
> ><br>
> > G_3 1.00 -1.00 0.00 0.00<br>
> > G_4 1.00 -1.00 0.00 0.00<br>
> ><br>
> > imaginary part<br>
> ><br>
> > E -E s -s<br>
> ><br>
> > G_3 0.00 0.00 1.00 -1.00<br>
> > G_4 0.00 0.00 -1.00 1.00<br>
> ><br>
> > the symmetry operations in each class and the name of the first<br>
> > element:<br>
> ><br>
> > E 1<br>
> ><br>
> > -E -1<br>
> ><br>
> > s 2<br>
> ><br>
> > -s -2<br>
> ><br>
> ><br>
> > Band symmetry, C_s (m) double point group:<br>
> ><br>
> > e( 1 - 2) = -27.61275 eV 2 --> G_3<br>
> > e( 1 - 2) = -27.61275 eV 2 --> G_4<br>
> > e( 3 - 4) = -27.58856 eV 2 --> G_3<br>
> > e( 3 - 4) = -27.58856 eV 2 --> G_4<br>
> > e( 5 - 6) = -26.57390 eV 2 --> G_3<br>
> > e( 5 - 6) = -26.57390 eV 2 --> G_4<br>
> > e( 7 - 8) = -26.48621 eV 2 --> G_3<br>
> > e( 7 - 8) = -26.48621 eV 2 --> G_4<br>
> > e( 9 - 10) = -26.25165 eV 2 --> G_3<br>
> > e( 9 - 10) = -26.25165 eV 2 --> G_4<br>
> > e( 11 - 12) = -26.23208 eV 2 --> G_3<br>
> > e( 11 - 12) = -26.23208 eV 2 --> G_4<br>
> > e( 13 - 14) = -25.55156 eV 2 --> G_3<br>
> > e( 13 - 14) = -25.55156 eV 2 --> G_4<br>
> > e( 15 - 16) = -25.46597 eV 2 --> G_3<br>
> > e( 15 - 16) = -25.46597 eV 2 --> G_4<br>
> > e( 17 - 18) = -25.45110 eV 2 --> G_3<br>
> > e( 17 - 18) = -25.45110 eV 2 --> G_4<br>
> > e( 19 - 20) = -25.42772 eV 2 --> G_3<br>
> > e( 19 - 20) = -25.42772 eV 2 --> G_4<br>
> > e( 21 - 22) = -25.11231 eV 2 --> G_3<br>
> > e( 21 - 22) = -25.11231 eV 2 --> G_4<br>
> > e( 23 - 24) = -25.02944 eV 2 --> G_3<br>
> > e( 23 - 24) = -25.02944 eV 2 --> G_4<br>
> > e( 25 - 26) = -13.43448 eV 2 --> G_3<br>
> > e( 25 - 26) = -13.43448 eV 2 --> G_4<br>
> > e( 27 - 28) = -10.07434 eV 2 --> G_3<br>
> > e( 27 - 28) = -10.07434 eV 2 --> G_4<br>
> > e( 29 - 30) = -8.47022 eV 2 --> G_3<br>
> > e( 29 - 30) = -8.47022 eV 2 --> G_4<br>
> > e( 31 - 32) = -8.15897 eV 2 --> G_3<br>
> > e( 31 - 32) = -8.15897 eV 2 --> G_4<br>
> > e( 33 - 34) = -8.08388 eV 2 --> G_3<br>
> > e( 33 - 34) = -8.08388 eV 2 --> G_4<br>
> > e( 35 - 36) = -7.98657 eV 2 --> G_3<br>
> > e( 35 - 36) = -7.98657 eV 2 --> G_4<br>
> > e( 37 - 38) = -7.93692 eV 2 --> G_3<br>
> > e( 37 - 38) = -7.93692 eV 2 --> G_4<br>
> > e( 39 - 40) = -5.34727 eV 2 --> G_3<br>
> > e( 39 - 40) = -5.34727 eV 2 --> G_4<br>
> > e( 41 - 42) = -4.91485 eV 2 --> G_3<br>
> > e( 41 - 42) = -4.91485 eV 2 --> G_4<br>
> > e( 43 - 44) = -4.52985 eV 2 --> G_3<br>
> > e( 43 - 44) = -4.52985 eV 2 --> G_4<br>
> > e( 45 - 46) = -3.10125 eV 2 --> G_3<br>
> > e( 45 - 46) = -3.10125 eV 2 --> G_4<br>
> > e( 47 - 48) = -1.48519 eV 2 --> G_3<br>
> > e( 47 - 48) = -1.48519 eV 2 --> G_4<br>
> > e( 49 - 50) = -1.22583 eV 2 --> G_3<br>
> > e( 49 - 50) = -1.22583 eV 2 --> G_4<br>
> ><br>
> > **************************************************************************<br>
> ><br>
> > Still the Parity is missing?<br>
> > I saw some articles that report the parity interpretation with QE (Although<br>
> > most of works are with VASP).<br>
> > Thanks for your help.<br>
> ><br>
> > Best,<br>
> ><br>
> > On Fri, Sep 11, 2015 at 1:38 PM, Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a>> wrote:<br>
> ><br>
> > > The numbers indicate, for each band, the number of the representation of<br>
> > > the small group of K. The character table for the point group is written<br>
> > > in the output of the bands.x program and the number corresponds to the<br>
> > > number of the representation in the character table.<br>
> > ><br>
> > > HTH,<br>
> > ><br>
> > > Andrea<br>
> > ><br>
> > > On Fri, 2015-09-11 at 13:23 +0430, Mohsen Modaresi wrote:<br>
> > > > Dear users,<br>
> > > ><br>
> > > > I need parity wave of each bands of band structure (in some specific K<br>
> > > > points known as TRIM points) [PRB 76, 045302] to determine the<br>
> > > > topological-->trivial phase transition.<br>
> > > > In 2013 some body ask about the parity and Prof. Giannozzi suggest to use<br>
> > > > bands.x. I did and get a .rap file. But I can not find any document to<br>
> > > > understand the out file.<br>
> > > > Here for example, I bring data file for one K point (Gama point).<br>
> > > > %%%<br>
> > > > 0.000000 0.000000 0.000000 T<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > %%%<br>
> > > ><br>
> > > > any suggestion is appreciated.<br>
> > > > Best,<br>
> > > ><br>
> > > > Mohsen Modarresi,<br>
> > > > Department of Physics, Ferdowsi University of Mashhad, Iran.<br>
> > > > Phone <a href="tel:%2B98-913-345-2131" value="+989133452131" target="_blank">+98-913-345-2131</a><br>
> > > > _______________________________________________<br>
> > > > Pw_forum mailing list<br>
> > > > <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
> > > --<br>
> > > Andrea Dal Corso Tel. 0039-040-3787428<br>
> > > SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
> > > I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a><br>
> > ><br>
> > ><br>
> > > _______________________________________________<br>
> > > Pw_forum mailing list<br>
> > > <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
> ><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
<br>
--<br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a><br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Fri, 11 Sep 2015 18:25:53 +0800<br>
From: Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>><br>
Subject: Re: [Pw_forum] kpoints for transmission calculations and<br>
complex band structures?<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAMUwqQeBNEdH3ZSm6Xik1CwotD4Ojd2nfv8xiVcEqpiTJkXyvA@mail.gmail.com" target="_blank">CAMUwqQeBNEdH3ZSm6Xik1CwotD4Ojd2nfv8xiVcEqpiTJkXyvA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Dr. Filipe,<br>
<br>
Thank you for your kind assistance! It seems that I cannot get empirical<br>
parameters here, thus performing many tests for k grid convergence as you<br>
said could be the only way to settle the matter.<br>
<br>
Bests<br>
Fang<br>
<br>
<br>
<br>
2015-09-11 11:34 GMT+08:00 Filipe Camargo Dalmatti Alves Lima <<br>
<a href="mailto:flima@if.usp.br" target="_blank">flima@if.usp.br</a>>:<br>
<br>
> Dear Fang,<br>
><br>
> Unfornately I don't have any experience with the systems you are<br>
> investigating, but I'll add my comments that might provide you some<br>
> insights.<br>
><br>
> The answer for your question is simple but will require some effort to<br>
> accomplish it: you must test your system and make sure the properties are<br>
> converged.<br>
><br>
> Convergence means the following: As you increase a given parameter that<br>
> you are tracking, the results are not changing anymore.<br>
><br>
> In order to achieve that for your systems, I would recommend two things:<br>
><br>
> 1) Look for the literature and check the parameters they used the same<br>
> systems.<br>
><br>
> 2) Do a series of tests increasing the parameters at a point that the<br>
> properties you are investigating are not changing anymore. We all know that<br>
> for some systems these tests might be prohibitive (this is why the step 1<br>
> is so important). In that case, go for the best grid you can simulate and<br>
> honestly note that on the reports. Just to remember you, if the DOS and<br>
> total energy are converged, your tests for band structure can be only NSCF.<br>
> But please MAKE A BACKUP of your ".save" folder (if you are using the<br>
> wf_collect=.true.) because the NSCF messes up with the restart.<br>
><br>
><br>
> I hope you find at least part of these insights useful.<br>
><br>
> Best regards,<br>
><br>
> Filipe<br>
><br>
><br>
><br>
><br>
><br>
><br>
> On Sun, Sep 6, 2015 at 8:31 AM, Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>><br>
> wrote:<br>
><br>
>> Dear all,<br>
>><br>
>> For a junction, e.g. Fe/MgO/Fe MTJ with a=b=2.8, c = 34 angstrom, a<br>
>> general DOS calculation usually require a kgrid as 11*11*1, however, could<br>
>> anyone tell me how many kpoints do I need to set for it in transmission<br>
>> calculation and complex band structure calculation, respectively?<br>
>><br>
>> Thank you in advance!<br>
>><br>
>> Bests<br>
>> Fang<br>
>><br>
>> --<br>
>><br>
>> ------------------------------------------------------------------------------------------------------------<br>
>> Yue-Wen FANG, PhD candidate<br>
>> Key Laboratory of Polar Materials and Devices, Ministry of Education<br>
>> <<a href="http://clpm.ecnu.edu.cn/" rel="noreferrer" target="_blank">http://clpm.ecnu.edu.cn/</a>><br>
>> East China Normal University <<a href="http://english.ecnu.edu.cn/" rel="noreferrer" target="_blank">http://english.ecnu.edu.cn/</a>><br>
>><br>
>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
><br>
><br>
><br>
> --<br>
> _________________________________________<br>
> Dr. Filipe Camargo Dalmatti Alves Lima<br>
> Pos-Doc at Materials Physics Department.<br>
> University of S?o Paulo, Physics Institute, Brazil.<br>
> Phones: <a href="tel:%2B55%20%2811%29%203091-6881" value="+551130916881" target="_blank">+55 (11) 3091-6881</a> (USP)<br>
> <a href="tel:%2B55%20%2811%29%2097408-2755" value="+5511974082755" target="_blank">+55 (11) 97408-2755</a> (Cellphone - Vivo)<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
<br>
<br>
<br>
--<br>
------------------------------------------------------------------------------------------------------------<br>
Yue-Wen FANG, PhD candidate<br>
Key Laboratory of Polar Materials and Devices, Ministry of Education<br>
<<a href="http://clpm.ecnu.edu.cn/" rel="noreferrer" target="_blank">http://clpm.ecnu.edu.cn/</a>><br>
East China Normal University <<a href="http://english.ecnu.edu.cn/" rel="noreferrer" target="_blank">http://english.ecnu.edu.cn/</a>><br>
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<br>
Message: 3<br>
Date: Fri, 11 Sep 2015 18:48:28 +0800<br>
From: Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>><br>
Subject: Re: [Pw_forum] Problem with phonon dispersion: q2r no flfrc<br>
produced<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAMUwqQdAX_nmqXFiy7iV8wwPTdOp_CGpkF4--AGEDHoNsJVo5w@mail.gmail.com" target="_blank">CAMUwqQdAX_nmqXFiy7iV8wwPTdOp_CGpkF4--AGEDHoNsJVo5w@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Stephan,<br>
<br>
This error could be caused by the dyn files. Please confirm that all the<br>
dyn files at each q pint are generated by ph.x successfully.<br>
<br>
Bests<br>
Fang<br>
<br>
2015-09-09 18:23 GMT+08:00 Ludwig, Stephan <<br>
<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de" target="_blank">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>>:<br>
<br>
> ?<br>
><br>
> -----Original message-----<br>
> *From:* Ludwig, Stephan <<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de" target="_blank">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>><br>
> *Sent:* Thursday 13th August 2015 19:45<br>
> *To:* Forum, PWSCF (<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>) <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
> *Subject:* q2r no flfrc produced<br>
><br>
> Hi,<br>
><br>
> I try to compute phonon dispersion and DOS. ph.x seems to work fine.<br>
><br>
> When I continue with the q2r routine with the following input:<br>
><br>
><br>
> ?&input<br>
> fildyn='BaFe2As2_20K.dyn',<br>
> zasr='simple',<br>
> flfrc ='BaFe2As2_20K101010.fc'<br>
> /<br>
><br>
><br>
> q2r < <a href="http://q2r.in" rel="noreferrer" target="_blank">q2r.in</a> > q2r.out<br>
><br>
><br>
> I receive the following q2r.out-file:<br>
><br>
><br>
><br>
> Program Q2R v.5.1 starts on 13Aug2015 at 19:14: 5<br>
><br>
> This program is part of the open-source Quantum ESPRESSO suite<br>
> for quantum simulation of materials; please cite<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
> URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
> in publications or presentations arising from this work. More details at<br>
> <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
><br>
> Parallel version (MPI), running on 1 processors<br>
><br>
> reading grid info from file BaFe2As2_20K.dyn0<br>
> reading force constants from file BaFe2As2_20K.dyn1<br>
> Dielectric Tensor not found<br>
> nqs= 1<br>
> q= 0.00000000 0.00000000 0.00000000<br>
> reading force constants from file BaFe2As2_20K.dyn2<br>
> nqs= 2<br>
> q= -0.25000000 0.24820112 0.10764911<br>
> q= 0.25000000 -0.24820112 -0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn3<br>
> nqs= 1<br>
> q= 0.50000000 -0.49640224 -0.21529822<br>
> reading force constants from file BaFe2As2_20K.dyn4<br>
> nqs= 2<br>
> q= 0.25000000 0.24820112 -0.10764911<br>
> q= -0.25000000 -0.24820112 0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn5<br>
> nqs= 2<br>
> q= 0.00000000 0.49640224 0.00000000<br>
> q= 0.00000000 -0.49640224 0.00000000<br>
> reading force constants from file BaFe2As2_20K.dyn6<br>
> nqs= 2<br>
> q= 0.75000000 -0.24820112 -0.32294733<br>
> q= -0.75000000 0.24820112 0.32294733<br>
> reading force constants from file BaFe2As2_20K.dyn7<br>
> nqs= 2<br>
> q= 0.50000000 0.00000000 -0.21529822<br>
> q= -0.50000000 0.00000000 0.21529822<br>
> reading force constants from file BaFe2As2_20K.dyn8<br>
> nqs= 1<br>
> q= -0.50000000 -0.49640224 0.21529822<br>
> reading force constants from file BaFe2As2_20K.dyn9<br>
> nqs= 2<br>
> q= -0.75000000 -0.24820112 0.32294733<br>
> q= 0.75000000 0.24820112 -0.32294733<br>
> reading force constants from file BaFe2As2_20K.dyn10<br>
> nqs= 1<br>
> q= 0.00000000 -0.99280447 0.00000000<br>
> reading force constants from file BaFe2As2_20K.dyn11<br>
> nqs= 2<br>
> q= 0.25000000 -0.24820112 0.10764911<br>
> q= -0.25000000 0.24820112 -0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn12<br>
> nqs= 2<br>
> q= 0.00000000 0.00000000 0.21529822<br>
> q= 0.00000000 0.00000000 -0.21529822<br>
> reading force constants from file BaFe2As2_20K.dyn13<br>
> nqs= 2<br>
> q= 0.75000000 -0.74460336 -0.10764911<br>
> q= -0.75000000 0.74460336 0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn14<br>
> nqs= 2<br>
> q= 0.50000000 -0.49640224 0.00000000<br>
> q= -0.50000000 0.49640224 0.00000000<br>
> reading force constants from file BaFe2As2_20K.dyn15<br>
> nqs= 2<br>
> q= 0.50000000 0.00000000 0.00000000<br>
> q= -0.50000000 0.00000000 0.00000000<br>
> reading force constants from file BaFe2As2_20K.dyn16<br>
> nqs= 2<br>
> q= 0.25000000 0.24820112 0.10764911<br>
> q= -0.25000000 -0.24820112 -0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn17<br>
> nqs= 2<br>
> q= 1.00000000 -0.49640224 -0.21529822<br>
> q= -1.00000000 0.49640224 0.21529822<br>
> reading force constants from file BaFe2As2_20K.dyn18<br>
> nqs= 2<br>
> q= 0.75000000 -0.24820112 -0.10764911<br>
> q= -0.75000000 0.24820112 0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn19<br>
> nqs= 2<br>
> q= -0.25000000 -0.74460336 0.32294733<br>
> q= 0.25000000 0.74460336 -0.32294733<br>
> reading force constants from file BaFe2As2_20K.dyn20<br>
> nqs= 2<br>
> q= -0.50000000 -0.49640224 0.43059643<br>
> q= 0.50000000 0.49640224 -0.43059643<br>
> reading force constants from file BaFe2As2_20K.dyn21<br>
> nqs= 2<br>
> q= 0.25000000 -1.24100559 0.10764911<br>
> q= -0.25000000 1.24100559 -0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn22<br>
> nqs= 2<br>
> q= 0.00000000 -0.99280447 0.21529822<br>
> q= 0.00000000 0.99280447 -0.21529822<br>
> reading force constants from file BaFe2As2_20K.dyn23<br>
> nqs= 2<br>
> q= 0.00000000 -0.49640224 0.21529822<br>
> q= 0.00000000 0.49640224 -0.21529822<br>
> reading force constants from file BaFe2As2_20K.dyn24<br>
> nqs= 2<br>
> q= -0.25000000 -0.24820112 0.32294733<br>
> q= 0.25000000 0.24820112 -0.32294733<br>
> reading force constants from file BaFe2As2_20K.dyn25<br>
> nqs= 2<br>
> q= 0.50000000 -0.99280447 0.00000000<br>
> q= -0.50000000 0.99280447 0.00000000<br>
> reading force constants from file BaFe2As2_20K.dyn26<br>
> nqs= 2<br>
> q= 0.25000000 -0.74460336 0.10764911<br>
> q= -0.25000000 0.74460336 -0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn27<br>
> nqs= 1<br>
> q= -0.50000000 0.49640224 -0.21529822<br>
> reading force constants from file BaFe2As2_20K.dyn28<br>
> nqs= 2<br>
> q= -0.75000000 0.74460336 -0.10764911<br>
> q= 0.75000000 -0.74460336 0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn29<br>
> nqs= 1<br>
> q= 0.00000000 0.00000000 -0.43059643<br>
> reading force constants from file BaFe2As2_20K.dyn30<br>
> nqs= 2<br>
> q= -0.25000000 0.74460336 -0.32294733<br>
> q= 0.25000000 -0.74460336 0.32294733<br>
> reading force constants from file BaFe2As2_20K.dyn31<br>
> nqs= 2<br>
> q= -0.50000000 0.99280447 -0.21529822<br>
> q= 0.50000000 -0.99280447 0.21529822<br>
> reading force constants from file BaFe2As2_20K.dyn32<br>
> nqs= 2<br>
> q= 0.25000000 0.24820112 -0.53824554<br>
> q= -0.25000000 -0.24820112 0.53824554<br>
> reading force constants from file BaFe2As2_20K.dyn33<br>
> nqs= 2<br>
> q= 0.00000000 0.49640224 -0.43059643<br>
> q= 0.00000000 -0.49640224 0.43059643<br>
> reading force constants from file BaFe2As2_20K.dyn34<br>
> nqs= 1<br>
> q= -1.00000000 0.00000000 0.00000000<br>
> reading force constants from file BaFe2As2_20K.dyn35<br>
> nqs= 2<br>
> q= -1.25000000 0.24820112 0.10764911<br>
> q= 1.25000000 -0.24820112 -0.10764911<br>
> reading force constants from file BaFe2As2_20K.dyn36<br>
> nqs= 1<br>
> q= -0.50000000 -0.49640224 -0.21529822<br>
><br>
> q-space grid ok, #points = 64<br>
><br>
> fft-check success (sum of imaginary terms < 10^-12)<br>
><br>
> Q2R : 0.09s CPU 0.09s WALL<br>
><br>
><br>
> This run was terminated on: 19:14: 5 13Aug2015<br>
><br>
><br>
> =------------------------------------------------------------------------------=<br>
> JOB DONE.<br>
><br>
> =------------------------------------------------------------------------------=<br>
><br>
> ?<br>
><br>
> This seems to end fine, but there is no flfrc-file produced.<br>
><br>
> Can anybody help please?<br>
><br>
><br>
> Thanks and Regards<br>
><br>
><br>
> Stephan<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
<br>
<br>
<br>
--<br>
------------------------------------------------------------------------------------------------------------<br>
Yue-Wen FANG, PhD candidate<br>
Key Laboratory of Polar Materials and Devices, Ministry of Education<br>
<<a href="http://clpm.ecnu.edu.cn/" rel="noreferrer" target="_blank">http://clpm.ecnu.edu.cn/</a>><br>
East China Normal University <<a href="http://english.ecnu.edu.cn/" rel="noreferrer" target="_blank">http://english.ecnu.edu.cn/</a>><br>
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Message: 4<br>
Date: Fri, 11 Sep 2015 11:07:10 -0500<br>
From: reyna mendez camacho <<a href="mailto:reyna129b@hotmail.com" target="_blank">reyna129b@hotmail.com</a>><br>
Subject: [Pw_forum] Cut-off and 6 core<br>
To: "<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <SNT151-W35D1F77B3AFDA9DD01AE05F6500@phx.gbl><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hello, good day:<br>
I have two questions.<br>
1.-The specifications of the computer you recently installed QE, says:Processor: 6-Core Intel Xeon E5Cores number: 6<br>
Mi question is: in the .out file says: Parallel version (MPI & OpenMP), running on 12 processor cores Number of MPI processes: 1 Threads/MPI process: 12<br>
I do not understand why recognizes 12 cores?, and is running on all cores or just one?<br>
2.- The second question is: I change the ecutwfc=100.D0, ecutrho=400.D0, Run the .in file,<br>
<br>
<br>
<br>
<br>
<br>
Reyna M?ndez Camacho.<br>
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Message: 5<br>
Date: Fri, 11 Sep 2015 11:15:26 -0500<br>
From: reyna mendez camacho <<a href="mailto:reyna129b@hotmail.com" target="_blank">reyna129b@hotmail.com</a>><br>
Subject: [Pw_forum] FW: Cut-off and 6 core<br>
To: "<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <SNT151-W58C99DF141A25A9417BACFF6500@phx.gbl><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
<br>
<br>
M. C. Reyna M?ndez Camacho.<br>
<br>
From: <a href="mailto:reyna129b@hotmail.com" target="_blank">reyna129b@hotmail.com</a><br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Subject: Cut-off and 6 core<br>
Date: Fri, 11 Sep 2015 11:07:10 -0500<br>
<br>
<br>
<br>
<br>
Hello, good day:<br>
I have two questions.<br>
1.-The specifications of the computer you recently installed QE, says:Processor: 6-Core Intel Xeon E5Cores number: 6<br>
Mi question is: in the .out file says: Parallel version (MPI & OpenMP), running on 12 processor cores Number of MPI processes: 1 Threads/MPI process: 12<br>
I do not understand why recognizes 12 cores?, and is running on all cores or just one?<br>
2.- The second question is: I change the ecutwfc=100.D0, ecutrho=400.D0, Run the .in file and one file with name CRASH containing the following:<br>
task # 0 from diropn : error # 10 error opening /Users/sqs-ciacyt/espresso-5.1/tempdir/CO.wfc1<br>
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1.<br>
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.You may or may not see output from other processes, depending onexactly when Open MPI kills them.--------------------------------------------------------------------------<br>
<br>
<br>
<br>
<br>
with ecutwfc< 100.D0 I do not have that problem.<br>
Thanks an sorry for the inconvenience.<br>
Best Regards.<br>
Reyna M?ndez Camacho.<br>
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Message: 6<br>
Date: Fri, 11 Sep 2015 15:10:31 -0400<br>
From: Peter Cybertron <<a href="mailto:petercybertron@gmail.com" target="_blank">petercybertron@gmail.com</a>><br>
Subject: [Pw_forum] magnetic anisotropy calculation using<br>
fully-relativistic PPs<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:55F32727.3070003@gmail.com" target="_blank">55F32727.3070003@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
Hi,<br>
<br>
I am working in University of Florida as a postdoc.<br>
I am exploring the spin-orbital calculations using pwscf, and I<br>
encounter a very slow convergence like this:<br>
> grep estimated scf.out<br>
estimated scf accuracy < 0.00000004 Ry<br>
... (100 similar lines)<br>
estimated scf accuracy < 0.00000003 Ry<br>
> grep "total energy" scf.out<br>
...<br>
total energy = -3667.91077719 Ry<br>
total energy = -3667.91078176 Ry<br>
total energy = -3667.91077642 Ry<br>
total energy = -3667.91078300 Ry<br>
<br>
Although the convergence of total energy seems OK (down to 0.00001 Ry ~<br>
0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter<br>
such a problem without spin-orbit interactions.<br>
<br>
I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am<br>
using the PBE flavor of XC functional. The system I am studying is a two<br>
dimensional magnetic insulator.<br>
<br>
The parameters I am using are:<br>
constrained_magnetization = 'total direction'<br>
fixed_magnetization(3) = 0.0<br>
lambda = 0.2<br>
ecutwfc = 30.0 ,<br>
ecutrho = 300.0 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.005,<br>
smearing = 'mv' ,<br>
nosym=.true.<br>
mixing_mode = 'local-TF' ,<br>
mixing_beta = 0.9 ,<br>
diagonalization = 'david' ,<br>
<br>
Which parameter on earth keep my calculations non-converged?<br>
<br>
Best,<br>
Yun-Peng<br>
<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Sat, 12 Sep 2015 02:03:34 +0600<br>
From: Kanak Datta <<a href="mailto:kanakeee08@gmail.com" target="_blank">kanakeee08@gmail.com</a>><br>
Subject: [Pw_forum] Projected DOS<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAPGf_QHOJn41H2ou-2kfR5UYKkO7%2BMPSH_LGG%2BYA69Z%2BBRXXbQ@mail.gmail.com" target="_blank">CAPGf_QHOJn41H2ou-2kfR5UYKkO7+MPSH_LGG+YA69Z+BRXXbQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear researchers<br>
<br>
I have been working on bilayer TMDC materials. I have been facing problems<br>
with projwfc package.<br>
<br>
Although, for monolayer 2D materials, I was able to extract PDOS and the<br>
simulation worked fine , whenever I tried a bilayer structure, the projwfc<br>
would give the following error:<br>
<br>
"Error in routine do_projwfc (5010):<br>
reading projwfc namelist"<br>
<br>
<br>
My file for projwfc :<br>
<br>
&PROJWFC<br>
<br>
prefix='MoSSeAAA187',<br>
outdir='D:\QuantumEspresso\Quantum Espresso 64-bit<br>
5.1.2-mpich2\MoSSeAAA187\outdir',<br>
<br>
Emin=-30.0,<br>
Emax=50.0,<br>
DeltaE=0.1,<br>
flipdos='MoSSeAAA187.pdos_tot',<br>
filproj='MoSSeAAA1871.dos',<br>
<br>
/<br>
<br>
I cant figure out what's wrong with it. I am using ultrasoft pseudopotatial<br>
with PBE exchange cor-relation. Can anyone help me?<br>
Thanks in advance<br>
<br>
Sincerely<br>
<br>
Kanak<br>
EEE, BUET<br>
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Message: 8<br>
Date: Fri, 11 Sep 2015 16:05:21 -0400<br>
From: Peter Cybertron <<a href="mailto:petercybertron@gmail.com" target="_blank">petercybertron@gmail.com</a>><br>
Subject: Re: [Pw_forum] Projected DOS<br>
To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:55F33401.70405@gmail.com" target="_blank">55F33401.70405@gmail.com</a>><br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
According the the error message "reading projwfc namelist", I think the<br>
error comes from the format of your input file, are you sure it is OK to<br>
include blank lines in your input file?<br>
<br>
Yun-Peng<br>
<br>
On 09/11/2015 04:03 PM, Kanak Datta wrote:<br>
> Dear researchers<br>
><br>
> I have been working on bilayer TMDC materials. I have been facing<br>
> problems with projwfc package.<br>
><br>
> Although, for monolayer 2D materials, I was able to extract PDOS and<br>
> the simulation worked fine , whenever I tried a bilayer structure, the<br>
> projwfc would give the following error:<br>
><br>
> "Error in routine do_projwfc (5010):<br>
> reading projwfc namelist"<br>
><br>
><br>
> My file for projwfc :<br>
><br>
> &PROJWFC<br>
><br>
> prefix='MoSSeAAA187',<br>
> outdir='D:\QuantumEspresso\Quantum Espresso 64-bit<br>
> 5.1.2-mpich2\MoSSeAAA187\outdir',<br>
><br>
> Emin=-30.0,<br>
> Emax=50.0,<br>
> DeltaE=0.1,<br>
> flipdos='MoSSeAAA187.pdos_tot',<br>
> filproj='MoSSeAAA1871.dos',<br>
><br>
> /<br>
><br>
> I cant figure out what's wrong with it. I am using ultrasoft<br>
> pseudopotatial with PBE exchange cor-relation. Can anyone help me?<br>
> Thanks in advance<br>
><br>
> Sincerely<br>
><br>
> Kanak<br>
> EEE, BUET<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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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Message: 9<br>
Date: Sat, 12 Sep 2015 00:46:27 +0430<br>
From: azadeh aezami <<a href="mailto:a.aezami@gmail.com" target="_blank">a.aezami@gmail.com</a>><br>
Subject: Re: [Pw_forum] magnetic anisotropy calculation using<br>
fully-relativistic PPs<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAFVwmf%2B0wvzfmsOk3y%2B6ZVPa_ZEnoPxp8wVZ0pw6DQwOiGkWJw@mail.gmail.com" target="_blank">CAFVwmf+0wvzfmsOk3y+6ZVPa_ZEnoPxp8wVZ0pw6DQwOiGkWJw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Sep 11, 2015 11:44 PM, "Peter Cybertron" <<a href="mailto:petercybertron@gmail.com" target="_blank">petercybertron@gmail.com</a>><br>
wrote:<br>
<br>
> Hi,<br>
><br>
> I am working in University of Florida as a postdoc.<br>
> I am exploring the spin-orbital calculations using pwscf, and I<br>
> encounter a very slow convergence like this:<br>
> > grep estimated scf.out<br>
> estimated scf accuracy < 0.00000004 Ry<br>
> ... (100 similar lines)<br>
> estimated scf accuracy < 0.00000003 Ry<br>
> > grep "total energy" scf.out<br>
> ...<br>
> total energy = -3667.91077719 Ry<br>
> total energy = -3667.91078176 Ry<br>
> total energy = -3667.91077642 Ry<br>
> total energy = -3667.91078300 Ry<br>
><br>
> Although the convergence of total energy seems OK (down to 0.00001 Ry ~<br>
> 0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter<br>
> such a problem without spin-orbit interactions.<br>
><br>
> I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am<br>
> using the PBE flavor of XC functional. The system I am studying is a two<br>
> dimensional magnetic insulator.<br>
><br>
> The parameters I am using are:<br>
> constrained_magnetization = 'total direction'<br>
> fixed_magnetization(3) = 0.0<br>
> lambda = 0.2<br>
> ecutwfc = 30.0 ,<br>
> ecutrho = 300.0 ,<br>
> occupations = 'smearing' ,<br>
> degauss = 0.005,<br>
> smearing = 'mv' ,<br>
> nosym=.true.<br>
> mixing_mode = 'local-TF' ,<br>
> mixing_beta = 0.9 ,<br>
> diagonalization = 'david' ,<br>
><br>
> Which parameter on earth keep my calculations non-converged?<br>
><br>
> Best,<br>
> Yun-Peng<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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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Message: 10<br>
Date: Fri, 11 Sep 2015 22:59:45 +0200 (CEST)<br>
From: Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>><br>
Subject: Re: [Pw_forum] magnetic anisotropy calculation using<br>
fully-relativistic PPs<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:alpine.LSU.2.03.1509112256320.24274@chem.uzh.ch" target="_blank">alpine.LSU.2.03.1509112256320.24274@chem.uzh.ch</a>><br>
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<br>
Dear Peter (or Yun-Peng??),<br>
<br>
Two wild guesses: 1) Did you check that the cut-off energies employed<br>
are sufficient? 2) The 'mixing_beta' is very large; the smaller this<br>
value, the tighter the convergence. Well, up to some limit; I would try a<br>
value closer to 0.3 or so. (If your system has a band gap, I do not know<br>
how the 'mv' broadening affects the occupation numbers.)<br>
<br>
Greetings from Paris,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris<br>
Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425" target="_blank">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a><br>
<br>
<br>
On Fri, 11 Sep 2015, Peter Cybertron wrote:<br>
<br>
> Hi,<br>
><br>
> I am working in University of Florida as a postdoc.<br>
> I am exploring the spin-orbital calculations using pwscf, and I<br>
> encounter a very slow convergence like this:<br>
> > grep estimated scf.out<br>
> estimated scf accuracy < 0.00000004 Ry<br>
> ... (100 similar lines)<br>
> estimated scf accuracy < 0.00000003 Ry<br>
> > grep "total energy" scf.out<br>
> ...<br>
> total energy = -3667.91077719 Ry<br>
> total energy = -3667.91078176 Ry<br>
> total energy = -3667.91077642 Ry<br>
> total energy = -3667.91078300 Ry<br>
><br>
> Although the convergence of total energy seems OK (down to 0.00001 Ry ~<br>
> 0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter<br>
> such a problem without spin-orbit interactions.<br>
><br>
> I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am<br>
> using the PBE flavor of XC functional. The system I am studying is a two<br>
> dimensional magnetic insulator.<br>
><br>
> The parameters I am using are:<br>
> constrained_magnetization = 'total direction'<br>
> fixed_magnetization(3) = 0.0<br>
> lambda = 0.2<br>
> ecutwfc = 30.0 ,<br>
> ecutrho = 300.0 ,<br>
> occupations = 'smearing' ,<br>
> degauss = 0.005,<br>
> smearing = 'mv' ,<br>
> nosym=.true.<br>
> mixing_mode = 'local-TF' ,<br>
> mixing_beta = 0.9 ,<br>
> diagonalization = 'david' ,<br>
><br>
> Which parameter on earth keep my calculations non-converged?<br>
><br>
> Best,<br>
> Yun-Peng<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
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Message: 11<br>
Date: Fri, 11 Sep 2015 21:01:44 +0001<br>
From: Youssef <<a href="mailto:aharbil@gmail.com" target="_blank">aharbil@gmail.com</a>><br>
Subject: [Pw_forum] magnetic anisotropy calculation using<br>
fully-relativistic PPs<br>
To: <a href="mailto:petercybertron@gmail.com" target="_blank">petercybertron@gmail.com</a><br>
Cc: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1442005244.24345.0@smtp.gmail.com" target="_blank">1442005244.24345.0@smtp.gmail.com</a>><br>
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<br>
Dear Yun-Peng,<br>
<br>
Generally non-collinear calculation is hardest to converge, but I can't<br>
figure it out without knowing your physical system nor without a<br>
complete scf file.<br>
<br>
But firstly, you should reduce your mixing factor instead of increase<br>
it , start with mixing_beta = 0.1 and compare.<br>
<br>
Youssef Aharbil,<br>
Laboratory of Physics and Chemistry of Materials<br>
Faculty of sciences Ben msik, Casablanca<br>
Morocco<br>
<br>
<br>
<br>
<br>
<br>
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Message: 12<br>
Date: Fri, 11 Sep 2015 17:34:04 -0400<br>
From: Peter Cybertron <<a href="mailto:petercybertron@gmail.com" target="_blank">petercybertron@gmail.com</a>><br>
Subject: Re: [Pw_forum] magnetic anisotropy calculation using<br>
fully-relativistic PPs<br>
To: Youssef <<a href="mailto:aharbil@gmail.com" target="_blank">aharbil@gmail.com</a>><br>
Cc: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
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<br>
Thank you for your suggestion, I will first try a smaller beta.<br>
<br>
Yun-Peng<br>
<br>
On 09/11/2015 05:00 PM, Youssef wrote:<br>
> Dear Yun-Peng,<br>
><br>
> Generally non-collinear calculation is hardest to converge, but I<br>
> can't figure it out without knowing your physical system nor without a<br>
> complete scf file.<br>
><br>
> But firstly, you should reduce your mixing factor instead of increase<br>
> it , start with mixing_beta = 0.1 and compare.<br>
><br>
> Youssef Aharbil,<br>
> Laboratory of Physics and Chemistry of Materials<br>
> Faculty of sciences Ben msik, Casablanca<br>
> Morocco<br>
><br>
><br>
><br>
><br>
><br>
<br>
<br>
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Message: 13<br>
Date: Sat, 12 Sep 2015 08:08:14 +0800<br>
From: "yuewen.fang" <<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>><br>
Subject: Re: [Pw_forum] magnetic anisotropy calculation using<br>
fully-relativistic PPs<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
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End of Pw_forum Digest, Vol 98, Issue 12<br>
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