<div dir="ltr">Thank you for your help, Mr. Jing Yang.<div><div class="gmail_extra"><br><div class="gmail_quote">On 24 February 2017 at 16:30, <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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: Silicon 111 surface (Giovanni Cantele)<br>
2. ESM Example (Al slab with bc2) and Otani/Sugino example<br>
(Louis Fry-Bouriaux)<br>
3. Re: Symmetry recognition (Louis Fry-Bouriaux)<br>
4. Re: Symmetry recognition (Paolo Giannozzi)<br>
5. Re: Symmetry recognition (Louis Fry-Bouriaux)<br>
6. Re: Symmetry recognition (Paolo Giannozzi)<br>
7. (no subject) (Sunetra Das)<br>
8. Charge is wrong error (Sunetra Das)<br>
9. Re: Charge is wrong error (Jing Yang)<br>
10. basis set module PROJWFC (alberto)<br>
11. Re: About output of PDOS calculations of CeO2 (Giuseppe Mattioli)<br>
12. Re: basis set module PROJWFC (Lorenzo Paulatto)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Thu, 23 Feb 2017 12:19:23 +0100<br>
From: Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>
Subject: Re: [Pw_forum] Silicon 111 surface<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:46431764-885C-414F-8833-8087FE3E2308@spin.cnr.it">46431764-885C-414F-8833-<wbr>8087FE3E2308@spin.cnr.it</a>><br>
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<br>
Hi,<br>
this is the reply to the message you sent me, it is better for me to continue di discussion on PW_forum, being a way<br>
to share doubts, mistakes, problems with many other people that might help!<br>
<br>
You can build your Si(111) surface with any tool (by hand, using VNL, any other builder), but this tool will do just what<br>
you ask it to do, so before using the tool you ALWAYS need basic understanding. In this respect, I also suggest to look<br>
to the extensive documentation of Quantum-ESPRESSO and to the tutorials that are freely available in the web.<br>
<br>
Coming to your problem, Quantum-ESPRESSO, as you know, is based on plane waves, as such can only handle<br>
systems that are periodic in all three directions. If you need to simulate something that is periodic in only two, one or no<br>
direction in space (a surface, a 1D wire, a cluster/molecule/quantum dot respectively) you use the supercell approach.<br>
<br>
Let?s consider the case of a surface and let?s choose x and y as directions parallel to the surface, such that the z direction is orthogonal<br>
to it (you can make a different choice, of course).<br>
<br>
1) In the x-y plane you have to identify the surface unit cell, spanned by two vectors a1 and a2 that describe the surface periodicity.<br>
Beware the choice of a1 and a2: they might be deduced from the bulk crystals or be more complicated if the surface<br>
is along special directions or if it undergoes some reconstruction.<br>
<br>
In the case of Si(111) you should first decide if you want to choose the minimal cell, or if you want to consider complex reconstruction<br>
(that is structures where one or more surface unit cells are gathered to build more complex structures) The minimal cell is obtained<br>
by considering the 111 plane of Si and trying to understand the periodicity vectors within that plane. The complex reconstruction are instead<br>
obtained once you know how many cells are gathered along the a1 and a2 directions. For example, in the case of Si(111), whose structure<br>
had been long debated many years ago, it can undergo a 7x7 reconstruction (with a very large surface unit cell). You can find details wherever,<br>
for example this is one of the Google search results:<br>
<a href="http://nanowiz.tripod.com/sisteps/si111.htm" rel="noreferrer" target="_blank">http://nanowiz.tripod.com/<wbr>sisteps/si111.htm</a> <<a href="http://nanowiz.tripod.com/sisteps/si111.htm" rel="noreferrer" target="_blank">http://nanowiz.tripod.com/<wbr>sisteps/si111.htm</a>><br>
<br>
<br>
2) once the surface unit cell is identified, you must decide how many planes you want to consider in the direction (z-axis) orthogonal to the surface.<br>
In this case beware the fact that as you move in along z, you might meet one or more planes that are not equivalent to the 1st one. In other words,<br>
the second plane might not be obtained simply through a rigid shift along z of the 1st one, but there might be 2 or more planes before one equivalent<br>
to the first one is found<br>
<br>
<br>
3) at this point you have the minimal number of atomic coordinates that, replicated along a1 and a2 reproduce a slab, that is, a Si(111) surface composed<br>
by a certain number of planes. How to choose a3 (this is one of the issues in your input file)? You measure the distance d along the z axis between the two furthermost planes<br>
AND and set the length of a3 to d+V, where V=vacuum space. The latter is needed because, in the supercell approach, you system is replicated<br>
also along a3, but you don?t want that periodic replicas interact with each other. The amount of V, let?s say 10 A (but a larger value might be needed), is chosen<br>
just to avoid interaction and convergence with respect to it must always be checked<br>
<br>
<br>
4) because the z direction is not a true periodicity direction, if V is large enough you expect that the band dispersion is zero along the z direction, that is,<br>
you should obtain flat bands along that direction. As such, Brillouin zone sampling along that direction is useless, and the k-point grid you use for scf/relax<br>
calculations is in the form N x M x 1<br>
<br>
<br>
Whether you performs steps 1-4 by hand or using some tool such as VNL is up to you. I suggest to start with simple surfaces and simple crystals, to start with.<br>
<br>
Giovanni<br>
<br>
PS after writing this message, I have tried the Google search<br>
build surface supercell Quantum-ESPRESSO<br>
The 1st result is this link (I?m sure that many many others of interest for you show up!)<br>
<a href="http://www.democritos.it/events/pw-tutorial/lectures/pw-tutorial.pdf" rel="noreferrer" target="_blank">http://www.democritos.it/<wbr>events/pw-tutorial/lectures/<wbr>pw-tutorial.pdf</a><br>
If I were you, I would start with the exercises described therein.<br>
<br>
> Actually sir I am trying to create a silicon 111 surface adsorbed by an Indium atom.To do this what should I be do first? The input file which I am using is create by the VNL GUI. Is there any other way to create a quantum espresso input file.<br>
> Thanx<br>
><br>
><br>
>> On 23 Feb 2017, at 10:18, Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>> wrote:<br>
>><br>
>> 1) the atomic positions are likely wrong, I cannot understand what is the system you want to calculate. For example, the Si-In distance is 1.1 A, that looks<br>
>> very small. Try to look at your structure, opening the input file with XCrysDen. It is worth, before performing any further calculation, to check whether it is EXACTLY what you want.<br>
>><br>
>><br>
>> 2) in the case you would like to simulate the Si(111) SURFACE in the presence of In, your input does not correspond to a surface calculation. There is not vacuum space<br>
>> introduced between periodic replicas of the same slab, and there is k-point sampling in the direction orthogonal to the surface. If instead you are studying something like<br>
>> a Si heterostructure (e.g. a superlattice), please disregard this point<br>
>><br>
>> 3) you are using ultra soft pseudo potential, the ecutwfc is likely too high (this however does not give convergence issues, but can make your calculation much slower<br>
>> than needed!). On the other hand, you are not setting the ecutrho variable, that by default is 4*ecutwfc. For ultrasoft pseudo potentials, as you might learn reading<br>
>> the relevant literature on the subject, a higher charge density cut-off is required, usually from 6 to 12 times ecutwfc<br>
>><br>
>> 4) to improve convergence, increasing degauss might help, for systems very difficult to converge (but even in this case you should be aware of what degauss is and how to use it)<br>
>> and also decrease mixing_beta to 0.3, or 0.1 or maybe even less<br>
>><br>
>><br>
>> Giovanni<br>
>><br>
>><br>
>><br>
>>> On 23 Feb 2017, at 06:59, Ubaid Mohd <<a href="mailto:onlymubaid@gmail.com">onlymubaid@gmail.com</a> <mailto:<a href="mailto:onlymubaid@gmail.com">onlymubaid@gmail.com</a>>> wrote:<br>
>>><br>
>>> Hi,<br>
>>><br>
>>> I am trying to scf calculation of silicon(111)_Indium and the total force on the atom is not converging. Initially, the scf cycle itself was not converging.<br>
>>> What is wron with my input file.<br>
>>> Thanx,<br>
>>> Ubaid<br>
>>><br>
>>><br>
>>><br>
>>><br>
>>> Input File<br>
>>><br>
>>><br>
>>> &CONTROL<br>
>>> calculation='scf',<br>
>>> outdir='Pwscf',<br>
>>> prefix='Si_In',<br>
>>> pseudo_dir='.',<br>
>>> verbosity='low',<br>
>>> /<br>
>>><br>
>>> &SYSTEM<br>
>>> ibrav=0,<br>
>>> celldm(1)=7.2565749368d0,<br>
>>> nat=7,<br>
>>> ntyp=2,<br>
>>> ecutwfc=90,<br>
>>> input_dft='PBE',<br>
>>> occupations='smearing',<br>
>>> smearing='mv',<br>
>>> degauss=0.005d0,<br>
>>> /<br>
>>><br>
>>> &ELECTRONS<br>
>>> conv_thr=1d-06,<br>
>>> mixing_beta=0.7d0,<br>
>>> /<br>
>>><br>
>>> ATOMIC_SPECIES<br>
>>> In 114.818000d0 In.pbe-d-rrkjus.UPF<br>
>>> Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF<br>
>>><br>
>>> ATOMIC_POSITIONS {crystal}<br>
>>> Si 0.1708493746d0 0.3787081237d0 0.2302895286d0<br>
>>> Si 0.8375160412d0 0.7120414570d0 0.3136228619d0<br>
>>> Si 0.8375160412d0 0.7120414570d0 0.5636228619d0<br>
>>> Si 0.5041827079d0 1.0453747903d0 0.6469561953d0<br>
>>> Si 0.5041827079d0 1.0453747903d0 0.8969561953d0<br>
>>> Si 0.1708493746d0 0.3787081237d0 0.9802895286d0<br>
>>> In 0.2708493746d0 0.4787081237d0 0.3397104714d0<br>
>>><br>
>>> K_POINTS {automatic}<br>
>>> 5 5 5 0 0 0<br>
>>><br>
>>> CELL_PARAMETERS {alat}<br>
>>> 1.000000000000d0 0.000000000000d0 0.000000000000d0<br>
>>> -0.500000000000d0 0.866025403784d0 0.000000000000d0<br>
>>> 0.000000000000d0 0.000000000000d0 2.449489742783d0<br>
>>><br>
>>><br>
>>> ______________________________<wbr>_________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<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/<wbr>listinfo/pw_forum</a><br>
>><br>
>> --<br>
>><br>
>> Giovanni Cantele, PhD<br>
>> CNR-SPIN<br>
>> c/o Dipartimento di Fisica<br>
>> Universita' di Napoli "Federico II"<br>
>> Complesso Universitario M. S. Angelo - Ed. 6<br>
>> Via Cintia, I-80126, Napoli, Italy<br>
>> e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a> <mailto:<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.<wbr>cnr.it</a>><br>
>> Phone: +39 081 676910<br>
>> Skype contact: giocan74<br>
>><br>
>> ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/<wbr>rid/A-1951-2009</a> <<a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/<wbr>rid/A-1951-2009</a>><br>
>> Web page: <a href="http://people.na.infn.it/%7Ecantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~<wbr>cantele</a> <<a href="http://people.na.infn.it/%7Ecantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~<wbr>cantele</a>><br>
>><br>
>> ______________________________<wbr>_________________<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/<wbr>listinfo/pw_forum</a><br>
<br>
--<br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>
Phone: +39 081 676910<br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/<wbr>rid/A-1951-2009</a><br>
Web page: <a href="http://people.na.infn.it/%7Ecantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~<wbr>cantele</a><br>
<br>
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Message: 2<br>
Date: Thu, 23 Feb 2017 12:42:04 +0000<br>
From: Louis Fry-Bouriaux <<a href="mailto:ellf@leeds.ac.uk">ellf@leeds.ac.uk</a>><br>
Subject: [Pw_forum] ESM Example (Al slab with bc2) and Otani/Sugino<br>
example<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>
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<br>
Hi there,<br>
<br>
<br>
I am trying to understand the ESM example with bc2 (metal-slab-metal) distributed with QE 6.0 which consists of an Al(001) slab between two electrodes, and at the same time I am trying to replicate the results of Otani and Sugino in their paper (Phys. Rev. B, 73, 115407, 2006) which consists of an Al/Si(111)/Al slab between two screening boundaries.<br>
<br>
<br>
I have a few questions:<br>
<br>
<br>
** 1. ** In the QE example the following cell params and atomic positions are specified:<br>
<br>
<br>
CELL_PARAMETERS bohr<br>
10.82227686 0.00000000 0.00000000<br>
0.00000000 10.82227686 0.00000000<br>
0.00000000 0.00000000 22.67672253<br>
ATOMIC_POSITIONS bohr<br>
Al 0.00000000 0.00000000 0.00000000<br>
Al 5.41113843 0.00000000 0.00000000<br>
Al 0.00000000 5.41113843 0.00000000<br>
Al 5.41113843 5.41113843 0.00000000<br>
<br>
<br>
My understanding is that the cell will repeat without overlapping atoms along X and Y. What I'm not clear on is why the 3rd lattice vector is so large?<br>
<br>
<br>
The parameter 'esm_w' defaults to zero and is not specified in the example, so does this large value mean that there is a region of vacuum? Or does it just repeat the atoms such that in the Z-direction there are 5 Al layers? I'm guessing that this 3rd cell parameter Z-value corresponds to L_z, which in the paper corresponds to z_0?<br>
<br>
<br>
** 2. ** I have reproduced the 'surface unit cell' from Otani/Sugino's paper using VESTA.<br>
<br>
<br>
My concern here is with the correct repetition of atoms in X and Y, and what exactly happens with the Z direction. I realize I must first rotate the unit cell such that the repeated Al atoms lie perpendicular to the Z Cartesian axis which I have not done yet.<br>
<br>
<br>
I have tested the repetition of this cell within VESTA along vectors perpendicular to the Al plane. So my most important question is: if the height of the cell along Z is ~14.4281 Angstrom (measured from Al center plane), then the third 'CELL_PARAMETERS' entry (after rotation) should be this value exactly + the 'decay length' of the wavefunction in Z? Then the parameter 'esm_w' is used to set z_1 from the paper I suppose?<br>
<br>
<br>
I will generate an xyz file of the surface cell, but if I repeat by 3.816 A along a surface lattice vector, it is a matter of just deleting the entries that cause an overlap of the atoms I suppose?<br>
<br>
<br>
Thank you for your time and sorry for the very long email,<br>
<br>
Kindest regards,<br>
<br>
Louis<br>
<br>
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Message: 3<br>
Date: Thu, 23 Feb 2017 19:02:05 +0000<br>
From: Louis Fry-Bouriaux <<a href="mailto:ellf@leeds.ac.uk">ellf@leeds.ac.uk</a>><br>
Subject: Re: [Pw_forum] Symmetry recognition<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
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<br>
Hi Pascal,<br>
<br>
<br>
When I first started using QE 6.0 not long ago I had trouble using crystal_sg, I suppose you have the Wyckoff positions of your atoms. What I did was use the VESTA program which allows you to input Wyckoff positions and it will correctly generate the cell as long as other options are correct. I then exported to an xyz file and converted the coordinates in angstroms to internal crystal coordinates ('crystal' option) using:<br>
<br>
<a href="https://en.wikipedia.org/wiki/Fractional_coordinates" rel="noreferrer" target="_blank">https://en.wikipedia.org/wiki/<wbr>Fractional_coordinates</a><br>
<br>
Fractional coordinates - Wikipedia<<a href="https://en.wikipedia.org/wiki/Fractional_coordinates" rel="noreferrer" target="_blank">https://en.<wbr>wikipedia.org/wiki/Fractional_<wbr>coordinates</a>><br>
<a href="http://en.wikipedia.org" rel="noreferrer" target="_blank">en.wikipedia.org</a><br>
In crystallography, a fractional coordinate system is a coordinate system in which the edges of the unit cell are used as the basic vectors to describe the positions ...<br>
<br>
<br>
Which worked perfectly for me. This is easily done with a Python script or something similar!<br>
<br>
<br>
Kindest regards,<br>
<br>
Louis<br>
<br>
______________________________<wbr>__<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 Pascal Boulet <<a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>><br>
Sent: 23 February 2017 07:56:16<br>
To: PWSCF Forum<br>
Subject: [Pw_forum] Symmetry recognition<br>
<br>
Dear all,<br>
<br>
I am running a structural optimization with QE 6.0. The structure is orthorhombic, ibrav=8, with 8 symmetry elements. The first run did not converge so I have to restart it. But as I restart it, the number of symmetry is now 4, there is a descent of symmetry. I shall say that I use the space_group option with COORDINATES crystal_sg. But the problem remains if I put all the coordinates (unsurprisingly).<br>
<br>
Is there a reason for this, and can I avoid this?<br>
<br>
Thank you<br>
Best regards<br>
Pascal<br>
<br>
-<br>
Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE<br>
Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille<br>
T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>
Site : <a href="http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire" rel="noreferrer" target="_blank">http://madirel.univ-amu.fr/<wbr>pages_web_BOULET_PASCAL/<wbr>annuaire</a><<a href="http://amu.fr/pages_web_BOULET_PASCAL/annuaire" rel="noreferrer" target="_blank">http://amu.fr/pages_<wbr>web_BOULET_PASCAL/annuaire</a>> - Email : <a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a><<wbr>mailto:<a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.<wbr>fr</a>><br>
<br>
<br>
<br>
<br>
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Message: 4<br>
Date: Thu, 23 Feb 2017 21:04:21 +0100<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] Symmetry recognition<br>
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On Thu, Feb 23, 2017 at 8:02 PM, Louis Fry-Bouriaux <<a href="mailto:ellf@leeds.ac.uk">ellf@leeds.ac.uk</a>><br>
wrote:<br>
<br>
When I first started using QE 6.0 not long ago I had trouble using<br>
> crystal_sg<br>
><br>
<br>
Why?<br>
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Message: 5<br>
Date: Thu, 23 Feb 2017 20:12:52 +0000<br>
From: Louis Fry-Bouriaux <<a href="mailto:ellf@leeds.ac.uk">ellf@leeds.ac.uk</a>><br>
Subject: Re: [Pw_forum] Symmetry recognition<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:DB5PR0301MB19424D8B5FDB86E577B109189E530@DB5PR0301MB1942.eurprd03.prod.outlook.com">DB5PR0301MB19424D8B5FDB86E577<wbr>B109189E530@DB5PR0301MB1942.<wbr>eurprd03.prod.outlook.com</a>><br>
<br>
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<br>
Hey Paolo,<br>
<br>
<br>
I gave up as it wouldn't parse the input I provided, it was definitely my fault, so I gave up and used the method I described which worked fine. I didn't mean to imply there was a problem with the software, sorry about that.<br>
<br>
<br>
Louis<br>
<br>
______________________________<wbr>__<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 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Sent: 23 February 2017 20:04:21<br>
To: PWSCF Forum<br>
Subject: Re: [Pw_forum] Symmetry recognition<br>
<br>
On Thu, Feb 23, 2017 at 8:02 PM, Louis Fry-Bouriaux <<a href="mailto:ellf@leeds.ac.uk">ellf@leeds.ac.uk</a><mailto:<a href="mailto:ellf@leeds.ac.uk">ellf@<wbr>leeds.ac.uk</a>>> wrote:<br>
<br>
When I first started using QE 6.0 not long ago I had trouble using crystal_sg<br>
<br>
Why?<br>
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Message: 6<br>
Date: Thu, 23 Feb 2017 21:45:36 +0100<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] Symmetry recognition<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAPMgbCtiYOpZxFHY0H+-xFJb2c=<a href="mailto:a%2B5dM15xO0C_LB4LRH4%2Buqw@mail.gmail.com">a<wbr>+5dM15xO0C_LB4LRH4+uqw@mail.<wbr>gmail.com</a>><br>
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<br>
Of course there is a reason, but not necessarily a good one. If you<br>
are "restarting from an incomplete calculation", I guess that the code<br>
overwrites the input coordinates with the current ones. The symmetry<br>
should be the same, but sometimes numerical noise breaks the symmetry.<br>
It is impossible to say more without an example.<br>
<br>
Paolo<br>
<br>
On Thu, Feb 23, 2017 at 8:56 AM, Pascal Boulet<br>
<<a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:<br>
> Dear all,<br>
><br>
> I am running a structural optimization with QE 6.0. The structure is<br>
> orthorhombic, ibrav=8, with 8 symmetry elements. The first run did not<br>
> converge so I have to restart it. But as I restart it, the number of<br>
> symmetry is now 4, there is a descent of symmetry. I shall say that I use<br>
> the space_group option with COORDINATES crystal_sg. But the problem remains<br>
> if I put all the coordinates (unsurprisingly).<br>
><br>
> Is there a reason for this, and can I avoid this?<br>
><br>
> Thank you<br>
> Best regards<br>
> Pascal<br>
><br>
> -<br>
> Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE<br>
> Aix-Marseille Universit? - ST JEROME - Avenue Escadrille Normandie Niemen -<br>
> 13013 Marseille<br>
> T?l: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>
> Site : <a href="http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire" rel="noreferrer" target="_blank">http://madirel.univ-amu.fr/<wbr>pages_web_BOULET_PASCAL/<wbr>annuaire</a> - Email :<br>
> <a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a><br>
><br>
><br>
><br>
><br>
><br>
> ______________________________<wbr>_________________<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/<wbr>listinfo/pw_forum</a><br>
<br>
<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
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<br>
Message: 7<br>
Date: Fri, 24 Feb 2017 11:32:45 +0530<br>
From: Sunetra Das <<a href="mailto:sunetra.das.88@gmail.com">sunetra.das.88@gmail.com</a>><br>
Subject: [Pw_forum] (no subject)<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAPLukqnb5yf%2Bk8-EmkMwitWeiGZcx_PrasB1MRigfGyRwBe9Sg@mail.gmail.com">CAPLukqnb5yf+k8-<wbr>EmkMwitWeiGZcx_<wbr>PrasB1MRigfGyRwBe9Sg@mail.<wbr>gmail.com</a>><br>
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<br>
Hello everybody<br>
I am getting wrong charge error as given below, in my output file:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
* WARNING: integrated charge= 6.02151254, expected=<br>
6.00000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
Error in routine electrons (1): charge is<br>
wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
stopping ...*<br>
<br>
I have checked the FAQ section of QE website where the solution is given as<br>
to use a gaussian smearing. I am using a gaussian smearing for my metallic<br>
system, still the error.<br>
<br>
I am copying my input file contents below:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
* &CONTROL calculation = 'vc-relax' ,<br>
restart_mode = 'from_scratch' , outdir = './tmp'<br>
, pseudo_dir = '/home/sunetra/Desktop/In_qe/'<br>
, prefix = 'In_vc-relax' , lkpoint_dir<br>
= .true. , verbosity = 'high' ,<br>
tstress = .true. , tprnfor = .true. ,<br>
forc_conv_thr = 1.0D-2 , etot_conv_thr = 10.0D-10<br>
, / &SYSTEM ibrav = 0, nat =<br>
2, ntyp = 1, ecutwfc = 30<br>
, nbnd = 10, occupations =<br>
'smearing' , degauss = 0.06 ,<br>
smearing = 'gaussian' , input_dft = 'PBE'<br>
, / &ELECTRONS electron_maxstep = 3000,<br>
scf_must_converge = .true. , conv_thr = 1D-10<br>
, mixing_beta = 0.7 , mixing_mode = 'plain'<br>
, mixing_ndim = 8 , diagonalization = 'cg'<br>
, diago_cg_maxiter = 3000 , / &ions / &cell /CELL_PARAMETERS<br>
Angstrom 4.953665310 0.000000000 0.000000000 2.476832660<br>
4.290000000 0.000000000 0.000000000 0.000000000 20.000000000<br>
ATOMIC_SPECIES In 114.81800 In.pbe-hgh.UPF ATOMIC_POSITIONS Angstrom<br>
In 2.476832660 1.430000000 0.000000000 In<br>
4.953665310 2.860000000 0.000000000 K_POINTS automatic 31 31 1<br>
0 0 0 *<br>
Kindly guide me in this matter. Thank you.<br>
Regards,<br>
Sunetra Das<br>
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Message: 8<br>
Date: Fri, 24 Feb 2017 11:41:07 +0530<br>
From: Sunetra Das <<a href="mailto:sunetra.das.88@gmail.com">sunetra.das.88@gmail.com</a>><br>
Subject: [Pw_forum] Charge is wrong error<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAPLukqm1kSk-<wbr>VFg7eMjJGPmHVeZfUwK=<a href="mailto:0qZW%2BnRxuVF5SC%2B4YA@mail.gmail.com">0qZW+<wbr>nRxuVF5SC+4YA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello everybody<br>
I am getting wrong charge error as given below, in my output file:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
* WARNING: integrated charge= 6.02151254, expected=<br>
6.00000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
Error in routine electrons (1): charge is<br>
wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
stopping ...*<br>
<br>
I have checked the FAQ section of QE website where the solution is given as<br>
to use a gaussian smearing. I am using a gaussian smearing for my metallic<br>
system, still the error.<br>
I am using QE version 5.0.3. Also the error occurs after several iterations.<br>
I am copying my input file contents below:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
* &CONTROL calculation = 'vc-relax' ,<br>
restart_mode = 'from_scratch' , outdir = './tmp'<br>
, pseudo_dir = '/home/sunetra/Desktop/In_qe/'<br>
, prefix = 'In_vc-relax' , lkpoint_dir<br>
= .true. , verbosity = 'high' ,<br>
tstress = .true. , tprnfor = .true. ,<br>
forc_conv_thr = 1.0D-2 , etot_conv_thr = 10.0D-10<br>
, / &SYSTEM ibrav = 0, nat =<br>
2, ntyp = 1, ecutwfc = 30<br>
, nbnd = 10, occupations =<br>
'smearing' , degauss = 0.06 ,<br>
smearing = 'gaussian' , input_dft = 'PBE'<br>
, / &ELECTRONS electron_maxstep = 3000,<br>
scf_must_converge = .true. , conv_thr = 1D-10<br>
, mixing_beta = 0.7 , mixing_mode = 'plain'<br>
, mixing_ndim = 8 , diagonalization = 'cg'<br>
, diago_cg_maxiter = 3000 , / &ions / &cell /CELL_PARAMETERS<br>
Angstrom 4.953665310 0.000000000 0.000000000 2.476832660<br>
4.290000000 0.000000000 0.000000000 0.000000000 20.000000000<br>
ATOMIC_SPECIES In 114.81800 In.pbe-hgh.UPF ATOMIC_POSITIONS Angstrom<br>
In 2.476832660 1.430000000 0.000000000 In<br>
4.953665310 2.860000000 0.000000000 K_POINTS automatic 31 31 1<br>
0 0 0 *<br>
Kindly can anyone please guide me in this matter? Thank you.<br>
Regards,<br>
Sunetra Das<br>
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Message: 9<br>
Date: Fri, 24 Feb 2017 01:54:43 -0500<br>
From: Jing Yang <<a href="mailto:yang15@sas.upenn.edu">yang15@sas.upenn.edu</a>><br>
Subject: Re: [Pw_forum] Charge is wrong error<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:137AC56B-A1F5-4A32-88DE-44090A4A5D72@sas.upenn.edu">137AC56B-A1F5-4A32-88DE-<wbr>44090A4A5D72@sas.upenn.edu</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
In some cases, this indicates your pseudopotential is not good or initial configuration is wrong ... Try use a different pseudopotential then.<br>
<br>
Thanks,<br>
Jing Yang<br>
<br>
> On Feb 24, 2017, at 1:11 AM, Sunetra Das <<a href="mailto:sunetra.das.88@gmail.com">sunetra.das.88@gmail.com</a>> wrote:<br>
><br>
> Hello everybody<br>
> I am getting wrong charge error as given below, in my output file:<br>
><br>
> WARNING: integrated charge= 6.02151254, expected= 6.00000000<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
> Error in routine electrons (1):<br>
> charge is wrong<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
><br>
> I have checked the FAQ section of QE website where the solution is given as to use a gaussian smearing. I am using a gaussian smearing for my metallic system, still the error.<br>
> I am using QE version 5.0.3. Also the error occurs after several iterations.<br>
> I am copying my input file contents below:<br>
><br>
> &CONTROL<br>
> calculation = 'vc-relax' ,<br>
> restart_mode = 'from_scratch' ,<br>
> outdir = './tmp' ,<br>
> pseudo_dir = '/home/sunetra/Desktop/In_qe/' ,<br>
> prefix = 'In_vc-relax' ,<br>
> lkpoint_dir = .true. ,<br>
> verbosity = 'high' ,<br>
> tstress = .true. ,<br>
> tprnfor = .true. ,<br>
> forc_conv_thr = 1.0D-2 ,<br>
> etot_conv_thr = 10.0D-10 ,<br>
><br>
> /<br>
> &SYSTEM<br>
> ibrav = 0,<br>
> nat = 2,<br>
> ntyp = 1,<br>
> ecutwfc = 30 ,<br>
> nbnd = 10,<br>
> occupations = 'smearing' ,<br>
> degauss = 0.06 ,<br>
> smearing = 'gaussian' ,<br>
> input_dft = 'PBE' ,<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 3000,<br>
> scf_must_converge = .true. ,<br>
> conv_thr = 1D-10 ,<br>
> mixing_beta = 0.7 ,<br>
> mixing_mode = 'plain' ,<br>
> mixing_ndim = 8 ,<br>
> diagonalization = 'cg' ,<br>
> diago_cg_maxiter = 3000 ,<br>
> /<br>
> &ions<br>
> /<br>
> &cell<br>
> /<br>
> CELL_PARAMETERS Angstrom<br>
> 4.953665310 0.000000000 0.000000000<br>
> 2.476832660 4.290000000 0.000000000<br>
> 0.000000000 0.000000000 20.000000000<br>
> ATOMIC_SPECIES<br>
> In 114.81800 In.pbe-hgh.UPF<br>
> ATOMIC_POSITIONS Angstrom<br>
> In 2.476832660 1.430000000 0.000000000<br>
> In 4.953665310 2.860000000 0.000000000<br>
> K_POINTS automatic<br>
> 31 31 1 0 0 0<br>
><br>
> Kindly can anyone please guide me in this matter? Thank you.<br>
> Regards,<br>
> Sunetra Das<br>
><br>
> ______________________________<wbr>_________________<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/<wbr>listinfo/pw_forum</a><br>
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<br>
Message: 10<br>
Date: Fri, 24 Feb 2017 10:09:00 +0100<br>
From: alberto <<a href="mailto:voodoo.bender@gmail.com">voodoo.bender@gmail.com</a>><br>
Subject: [Pw_forum] basis set module PROJWFC<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAJKZiECH-kcJkiyC_TNxKUTsdLknfKHCgS2P9Zssy%2B7GoD7WOA@mail.gmail.com">CAJKZiECH-kcJkiyC_<wbr>TNxKUTsdLknfKHCgS2P9Zssy+<wbr>7GoD7WOA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi,<br>
I have a question about the projections of band structure with *PROJWFC. *what<br>
basis set is used for the creation of the projections of the bands (e.g.,<br>
double zeta, triple zeta, etc.)? In particular my model have got Sn and I.<br>
<br>
Al<br>
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<br>
Message: 11<br>
Date: Fri, 24 Feb 2017 10:36:03 +0100<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] About output of PDOS calculations of CeO2<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <36291620.ELma9kdhud@amore2><br>
Content-Type: text/plain; charset="ISO-8859-1"<br>
<br>
<br>
Dear Phanikumar<br>
<br>
PDOS is not affected by orbital occupation. Occupied orbitals in your plot are those below the Fermi level of your system, which is printed in the pw.x<br>
output.<br>
HTH<br>
Giuseppe<br>
<br>
On Thursday, February 23, 2017 11:52:01 AM Phanikumar Pentyala wrote:<br>
> Thank you Giuseppe Mattioli and Paolo Giannozzi<br>
><br>
> The order of orbitals it calculates energy values already discussed by<br>
> Paolo Giannozzi. But, in my system it contains *4f* have 7 orbitals in it.<br>
> but all will not fill during electron localizations (only first two<br>
> orbitals). so my doubt was what is the use of remaining line of values in<br>
> above attached document and which orbital values I have to choose in my<br>
> graph?<br>
><br>
> Please bare with my technical knowledge because I am not a background from<br>
> science<br>
><br>
> Thank you once again<br>
><br>
><br>
> Regards<br>
> Phanikumar<br>
><br>
><br>
> On Wed, Feb 22, 2017 at 7:14 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
><br>
> wrote:<br>
> > The order of Y_{lm}(\theta,\phi) is described here:<br>
> > <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/pp_" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/wp-content/uploads/Doc/pp_</a><br>
> > user_guide/node8.html<br>
> > For l=3 the sequence continues with: P_{3,0}, P_{3,1}cos(\phi),<br>
> > P_{3,1}sin(\phi), P_{3,2}cos(2\phi), P_{3,2}sin(2\phi),<br>
> > P_{3,3}cos(3\phi), P_{3,3}sin(3\phi)<br>
> ><br>
> > Paolo<br>
> ><br>
> > On Wed, Feb 22, 2017 at 2:16 PM, Giuseppe Mattioli<br>
> ><br>
> > <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
> > > Dear Phanikumar<br>
> > > If I understand well your question, the pdos file attached to your<br>
> ><br>
> > previous message should contain 9 columns: the energy scale of PDOS, the<br>
> > total 4f<br>
> ><br>
> > > PDOS and the PDOS of the seven 4f orbitals (if you sum column 3-9 you<br>
> ><br>
> > obtain column 2). As opposed to the l=1 and l=2 cases, the symmetry order of<br>
> ><br>
> > > orbitals in the l=3 case is not reported in the projwfc manual, but<br>
> ><br>
> > maybe there is someone more skilled than me that know the right order...<br>
> ><br>
> > > HTH<br>
> > > Giuseppe<br>
> > ><br>
> > > On Wednesday, February 22, 2017 05:18:40 PM Phanikumar Pentyala wrote:<br>
> > >> Thnk you Lorenzo Paulatto for quick reply<br>
> > >><br>
> > >> Yes I am doing DFT+U calculations. 4f will be in the valance bands of Ce<br>
> > >> atom. Because of redox property of *Ce*, electron localization take<br>
> ><br>
> > place.<br>
> ><br>
> > >> Here I am attaching my out put file of PDOS. Also I am using GGA (PBE)<br>
> > >> functional, NORM-CONSERVING potentials for my calculation.<br>
> > >><br>
> > >><br>
> > >> On Wed, Feb 22, 2017 at 5:02 PM, Lorenzo Paulatto <<br>
> > >><br>
> > >> <a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a><wbr>> wrote:<br>
> > >> > On Wednesday, February 22, 2017 12:18:31 PM CET Phanikumar Pentyala<br>
> ><br>
> > wrote:<br>
> > >> > > My doubt was, cerium electronic structure have only single or double<br>
> > >> > > electron in *f* shell, so can I choose third or fourth line of PDOS<br>
> > >> ><br>
> > >> > output<br>
> > >> ><br>
> > >> > > file or last line (first line belongs to LDOS)?<br>
> > >> ><br>
> > >> > Dear Phanikumar,<br>
> > >> > the pseudopotential you are using for Cerium may or may not have the f<br>
> > >> > electron in valence.<br>
> > >> ><br>
> > >> > If the electron is in valence you will have a corresponding file<br>
> ><br>
> > after the<br>
> ><br>
> > >> > projwfc calculation. But your system will probably be metallica and<br>
> ><br>
> > have<br>
> ><br>
> > >> > all<br>
> > >> > sort of problems, unless you use DFT+U and know what you are doing.<br>
> > >> ><br>
> > >> > If it is in the core, you won't be able to compute its pdos (which<br>
> ><br>
> > anyway,<br>
> ><br>
> > >> > is<br>
> > >> > a delta function at the atomic state energy). Also your valence bands<br>
> ><br>
> > will<br>
> ><br>
> > >> > miss some feature and probably be not completely correct.<br>
> > >> > On the other hand, you will be able to get the calculation working<br>
> ><br>
> > without<br>
> ><br>
> > >> > too<br>
> > >> > much fiddling.<br>
> > >> ><br>
> > >> ><br>
> > >> > hth<br>
> > >> ><br>
> > >> > --<br>
> > >> > Dr. Lorenzo Paulatto<br>
> > >> > IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
> > >> > phone: +33 (0)1 442 79822 / skype: paulatz<br>
> > >> > www: <a href="http://www-int.impmc.upmc.fr/%7Epaulatto/" rel="noreferrer" target="_blank">http://www-int.impmc.upmc.fr/~<wbr>paulatto/</a><br>
> > >> > mail: 23-24/423 Bo?te courrier 115, 4 place Jussieu 75252 Paris<br>
> ><br>
> > C?dex 05<br>
> ><br>
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> > > <a href="http://www.ism.cnr.it/en/staff/giuseppe-mattioli/" rel="noreferrer" target="_blank">http://www.ism.cnr.it/en/<wbr>staff/giuseppe-mattioli/</a><br>
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******************************<wbr>**************************<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>
******************************<wbr>**************************<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), Italy<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<a href="http://www.ism.cnr.it/en/staff/giuseppe-mattioli/" rel="noreferrer" target="_blank">http://www.ism.cnr.it/en/<wbr>staff/giuseppe-mattioli/</a><br>
ResearcherID: F-6308-2012<br>
<br>
<br>
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------------------------------<br>
<br>
Message: 12<br>
Date: Fri, 24 Feb 2017 10:50:41 +0100<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.<wbr>fr</a>><br>
Subject: Re: [Pw_forum] basis set module PROJWFC<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <1966835.skiQF9jZZP@naquite><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
On Friday, February 24, 2017 10:09:00 AM CET alberto wrote:<br>
> I have a question about the projections of band structure with *PROJWFC.<br>
> *what basis set is used for the creation of the projections of the bands<br>
> (e.g., double zeta, triple zeta, etc.)? In particular my model have got Sn<br>
> and I.<br>
<br>
Dear Alberto,<br>
projwfc.x projects on the atomic wavefunctions that are included in the<br>
pesudopotential file. Check the header of the file to have more details.<br>
<br>
kind regards<br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/%7Epaulatto/" rel="noreferrer" target="_blank">http://www-int.impmc.upmc.fr/~<wbr>paulatto/</a><br>
mail: 23-24/423 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br>
<br>
<br>
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End of Pw_forum Digest, Vol 115, Issue 24<br>
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</blockquote></div><br></div></div></div>