<div dir="auto">Dear all,<div dir="auto"><br></div><div dir="auto">Would it be possible to run dist.x along with the input file to find out which atom(s) is(are) positioned incorrectly?</div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto">Best of luck.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Em sáb, 12 de set de 2020 07:01, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: mBEEF-vdW (Fabrizio Ferrari)<br>
2. Fwd: Wrong projection of wannier functions. (Poonam Kaushik)<br>
3. problem with number of atoms in pw.x (Jos? Carlos Conesa Cegarra)<br>
4. Re: problem with number of atoms in pw.x (Paolo Giannozzi)<br>
5. Re: Error in routine read_xml_file (hamed asadi)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 11 Sep 2020 12:07:25 +0200<br>
From: Fabrizio Ferrari <<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank" rel="noreferrer">ferrariruffino.fz@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] mBEEF-vdW<br>
Message-ID:<br>
<<a href="mailto:CAL7fUk4NZ3LLeC9UyktFewMLnt7j5_thmcYxHDV0szHnsTEHig@mail.gmail.com" target="_blank" rel="noreferrer">CAL7fUk4NZ3LLeC9UyktFewMLnt7j5_thmcYxHDV0szHnsTEHig@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi Michal,<br>
at present libbeef is used by QE only for GGA. The libxc functional<br>
'mgga_x_mbeefvdw' formally appears as an ordinary mGGA functional, with no<br>
dependence on extra parameters, so I would say that, at least formally, it<br>
is possible to use it as an input_dft. That said, I don't know much about<br>
vdW and can't say if the program will converge properly or not to the<br>
expected results with that choice.<br>
Hope it helps,<br>
Fabrizio<br>
<br>
<br>
On Fri, Sep 11, 2020 at 10:03 AM Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" target="_blank" rel="noreferrer">michal.krompiec@gmail.com</a>><br>
wrote:<br>
<br>
> Hello,<br>
> Is it possible to use the MGGA mBEEF-vdW in QE? (via libbeef or libxc)<br>
> Best regards,<br>
> Michal Krompiec<br>
> Merck KGaA<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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Message: 2<br>
Date: Fri, 11 Sep 2020 15:51:19 +0530<br>
From: Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank" rel="noreferrer">poonamkaushik40@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Fwd: Wrong projection of wannier functions.<br>
Message-ID:<br>
<CAESGd6k_JX+Qu2U2rUwE2=<a href="mailto:hWH148sTCLt2J2ye3M3e3dYX7AAQ@mail.gmail.com" target="_blank" rel="noreferrer">hWH148sTCLt2J2ye3M3e3dYX7AAQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Experts,<br>
It is just a reminder of my previous post. I just want to know is I am<br>
asking something wrong or this is an issue that is not solvable?.<br>
<br>
Thanks and regards,<br>
Poonam Sharma<br>
<br>
<br>
<br>
<br>
-------------------------------------------------------------------------------------------------<br>
Poonam Sharma<br>
Research Scholar<br>
Department of Physics<br>
Indian Institute of Technology Bombay<br>
Mumbai - 400076<br>
India.<br>
<br>
<br>
<br>
---------- Forwarded message ---------<br>
From: Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank" rel="noreferrer">poonamkaushik40@gmail.com</a>><br>
Date: Thu, Sep 3, 2020 at 7:09 PM<br>
Subject: Wrong projection of wannier functions.<br>
To: <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>><br>
<br>
<br>
Dear QE Experts,<br>
I am doing a spin polarised calculations. I have 3 types of atoms in my<br>
system in which two I am taking as s spin polarised. During Wannier_ham.x<br>
calculations, I am getting the wrong projection of the Wannier function for<br>
one type of atom that is spin unpolarised. This thing is happening in the<br>
spin1 case only, while in spin2 everything is fine as i defined in my input<br>
file.<br>
Please help me to understand why this is happening.<br>
<br>
Warm regards,<br>
Poonam Sharma<br>
<br>
<br>
<br>
<br>
<br>
-------------------------------------------------------------------------------------------------<br>
Poonam Sharma<br>
Research Scholar<br>
Department of Physics<br>
Indian Institute of Technology Bombay<br>
Mumbai - 400076<br>
India.<br>
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Message: 3<br>
Date: Fri, 11 Sep 2020 14:25:19 +0200<br>
From: Jos? Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es" target="_blank" rel="noreferrer">jcconesa@icp.csic.es</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] problem with number of atoms in pw.x<br>
Message-ID: <<a href="mailto:0aa35648-7ba9-dd24-1156-c648ce7b69bc@icp.csic.es" target="_blank" rel="noreferrer">0aa35648-7ba9-dd24-1156-c648ce7b69bc@icp.csic.es</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
Dear all,<br>
<br>
I have found a problem with the number of atoms resulting in a <br>
computation with pw.x. The essentials of the geometry specification are:<br>
<br>
&SYSTEM<br>
? space_group=155, rhombohedral=.TRUE.<br>
? A=8.7018, B=8.7018, C=8.7018<br>
? cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742<br>
? nat=13, ntyp=4<br>
...<br>
<br>
/<br>
<br>
ATOMIC_POSITIONS crystal_sg<br>
V??????? 0.00000??? 0.00000??? 0.00000<br>
Ge????? -0.75399?? -0.99800?? -0.74920<br>
N?????? -0.73084?? -0.51728?? -0.00123<br>
N?????? -0.01635?? -0.01149?? -0.23613<br>
N?????? -0.52047?? -0.23372?? -0.50080<br>
N?????? -0.22951?? -0.73368?? -0.74864<br>
N?????? -0.26226?? -0.48504?? -0.98625<br>
Sn????? -0.12491?? -0.62544?? -0.12283<br>
Ge?????? 0.00000?? -0.49511?? -0.50488<br>
Ge????? -0.50000?? -0.75534?? -0.24466<br>
Sn????? -0.50000?? -0.24993?? -0.75007<br>
N?????? -0.76700?? -0.76700?? -0.76700<br>
Sn????? -0.62767?? -0.62767?? -0.62767<br>
<br>
With this input I expect to have 56 atoms, as corresponds to a V-doped <br>
(Ge,Sn) spinel nitride having almost the same number of Ge and Sn atoms <br>
(in fact, there is one Sn atom less) as I have verified independently. <br>
However, I obtain at the beginning of the pw.x calculation the following <br>
list of atoms:<br>
<br>
???? site n.???? atom????????????????? positions (alat units)<br>
???????? 1?????????? V?? tau(?? 1) = (?? 0.0000000?? 0.0000000 0.0000000? )<br>
???????? 2?????????? Ge? tau(?? 2) = (? -0.0033926? -0.2015179 0.2870436? )<br>
???????? 3?????????? Ge? tau(?? 3) = (?? 0.1762159?? 0.0978209 0.2870436? )<br>
???????? 4?????????? Ge? tau(?? 4) = (? -0.1728234?? 0.1036970 0.2870436? )<br>
???????? 5?????????? Ge? tau(?? 5) = (? -0.0033926?? 0.2015179 1.4393268? )<br>
???????? 6?????????? Ge? tau(?? 6) = (?? 0.1762159? -0.0978209 1.4393268? )<br>
???????? 7?????????? Ge? tau(?? 7) = (? -0.1728234? -0.1036970 1.4393268? )<br>
???????? 8?????????? N?? tau(?? 8) = (? -0.5167561? -0.1236930 1.0074235? )<br>
???????? 9?????????? N?? tau(?? 9) = (?? 0.3654993? -0.3856774 1.0074235? )<br>
??????? 10?????????? N?? tau(? 10) = (?? 0.1512567?? 0.5093704 1.0074235? )<br>
??????? 11?????????? N?? tau(? 11) = (? -0.5167561?? 0.1236930 0.7189470? )<br>
??????? 12?????????? N?? tau(? 12) = (?? 0.3654993?? 0.3856774 0.7189470? )<br>
??????? 13?????????? N?? tau(? 13) = (?? 0.1512567? -0.5093704 0.7189470? )<br>
??????? 14?????????? N?? tau(? 14) = (?? 0.1556621?? 0.0938462 1.5744671? )<br>
??????? 15?????????? N?? tau(? 15) = (? -0.1591043?? 0.0878842 1.5744671? )<br>
??????? 16?????????? N?? tau(? 16) = (?? 0.0034422? -0.1817305 1.5744671? )<br>
??????? 17?????????? N?? tau(? 17) = (?? 0.1556621? -0.0938462 0.1519033? )<br>
??????? 18?????????? N?? tau(? 18) = (? -0.1591043? -0.0878842 0.1519033? )<br>
??????? 19?????????? N?? tau(? 19) = (?? 0.0034422?? 0.1817305 0.1519033? )<br>
??????? 20?????????? N?? tau(? 20) = (? -0.0139315?? 0.2264700 1.0041779? )<br>
??????? 21?????????? N?? tau(? 21) = (? -0.1891630? -0.1253001 1.0041779? )<br>
??????? 22?????????? N?? tau(? 22) = (?? 0.2030945? -0.1011699 1.0041779? )<br>
??????? 23?????????? N?? tau(? 23) = (? -0.0139315? -0.2264700 0.7221925? )<br>
??????? 24?????????? N?? tau(? 24) = (? -0.1891630?? 0.1253001 0.7221925? )<br>
??????? 25?????????? N?? tau(? 25) = (?? 0.2030945?? 0.1011699 0.7221925? )<br>
??????? 26?????????? N?? tau(? 26) = (?? 0.3676808? -0.2000458 0.7412862? )<br>
??????? 27?????????? N?? tau(? 27) = (? -0.0105956?? 0.4184438 0.7412862? )<br>
??????? 28?????????? N?? tau(? 28) = (? -0.3570852? -0.2183980 0.7412862? )<br>
??????? 29?????????? N?? tau(? 29) = (?? 0.3676808?? 0.2000458 0.9850842? )<br>
??????? 30?????????? N?? tau(? 30) = (? -0.0105956? -0.4184438 0.9850842? )<br>
??????? 31?????????? N?? tau(? 31) = (? -0.3570852?? 0.2183980 0.9850842? )<br>
??????? 32?????????? N?? tau(? 32) = (?? 0.5127756?? 0.1138545 0.7287873? )<br>
??????? 33?????????? N?? tau(? 33) = (? -0.3549887?? 0.3871495 0.7287873? )<br>
??????? 34?????????? N?? tau(? 34) = (? -0.1577869? -0.5010040 0.7287873? )<br>
??????? 35?????????? N?? tau(? 35) = (?? 0.5127756? -0.1138545 0.9975831? )<br>
??????? 36?????????? N?? tau(? 36) = (? -0.3549887? -0.3871495 0.9975831? )<br>
??????? 37?????????? N?? tau(? 37) = (? -0.1577869?? 0.5010040 0.9975831? )<br>
??????? 38?????????? Sn? tau(? 38) = (? -0.0014732? -0.4102001 1.2238930? )<br>
??????? 39?????????? Sn? tau(? 39) = (?? 0.3559803?? 0.2038242 1.2238930? )<br>
??????? 40?????????? Sn? tau(? 40) = (? -0.3545071?? 0.2063759 1.2238930? )<br>
??????? 41?????????? Sn? tau(? 41) = (? -0.0014732?? 0.4102001 0.5024774? )<br>
??????? 42?????????? Sn? tau(? 42) = (?? 0.3559803? -0.2038242 0.5024774? )<br>
??????? 43?????????? Sn? tau(? 43) = (? -0.3545071? -0.2063759 0.5024774? )<br>
??????? 44?????????? Ge? tau(? 44) = (? -0.3506754?? 0.2104528 0.5754626? )<br>
??????? 45?????????? Ge? tau(? 45) = (? -0.0069197? -0.4089202 0.5754626? )<br>
??????? 46?????????? Ge? tau(? 46) = (?? 0.3575951?? 0.1984674 0.5754626? )<br>
??????? 47?????????? Ge? tau(? 47) = (?? 0.3575880?? 0.1984633 0.5754510? )<br>
??????? 48?????????? Ge? tau(? 48) = (? -0.0069197? -0.4089120 0.5754510? )<br>
??????? 49?????????? Ge? tau(? 49) = (? -0.3506683?? 0.2104487 0.5754510? )<br>
??????? 50?????????? Ge? tau(? 50) = (? -0.1808480?? 0.3132379 0.8631852? )<br>
??????? 51?????????? Ge? tau(? 51) = (?? 0.3616960? -0.0000000 0.8631852? )<br>
??????? 52?????????? Ge? tau(? 52) = (? -0.1808480? -0.3132379 0.8631852? )<br>
??????? 53?????????? Sn? tau(? 53) = (?? 0.1771154? -0.3067729 0.8631852? )<br>
??????? 54?????????? Sn? tau(? 54) = (? -0.3542309? -0.0000000 0.8631852? )<br>
??????? 55?????????? Sn? tau(? 55) = (?? 0.1771154?? 0.3067729 0.8631852? )<br>
??????? 56?????????? N?? tau(? 56) = (?? 0.0000000? -0.0000000 0.4022443? )<br>
??????? 57?????????? N?? tau(? 57) = (? -0.0000000? -0.0000000 1.3241261? )<br>
??????? 58?????????? Sn? tau(? 58) = (? -0.0000000? -0.0000000 0.6427795? )<br>
??????? 59?????????? Sn? tau(? 59) = (?? 0.0000000? -0.0000000 1.0835909? )<br>
<br>
i.e. there are 3 Ge atoms more than expected (the count for the other <br>
atoms is OK). And one can see that atoms 44/49, 45/48 and 46/47 are at <br>
nearly the same positions. But of course with these positions added <br>
automatically by pw.x the calculation cannot progress. How can this have <br>
happened? There is something wrong here.<br>
<br>
Best regards,<br>
<br>
-- <br>
Jos? C. Conesa<br>
Research Professor<br>
Instituto de Cat?lisis y Petroleoqu?mica, CSIC<br>
Marie Curie, 2; Campus de Cantoblanco<br>
28028 Madrid (Spain)<br>
Telef. +34 915854766<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Fri, 11 Sep 2020 14:47:19 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noreferrer">p.giannozzi@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] problem with number of atoms in pw.x<br>
Message-ID:<br>
<<a href="mailto:CAPMgbCsapqkbMR5KLWqJ0R6FDMsUQmkbYXh3DLseZ9c-4s6ByQ@mail.gmail.com" target="_blank" rel="noreferrer">CAPMgbCsapqkbMR5KLWqJ0R6FDMsUQmkbYXh3DLseZ9c-4s6ByQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi<br>
<br>
just guessing: the space-group machinery takes the provided Wyckoff<br>
positions, applies crystal symmetries, throws out translationally<br>
equivalent positions. It works also if positions are provided in the form<br>
(x,y,z) (wrt crystal axis), but you have to ensure that the Wyckoff site<br>
symmetry is correct. I suspect that one or more of the Ge positions are not<br>
exact Wyckoff positions but very close to them.<br>
<br>
Paolo<br>
<br>
On Fri, Sep 11, 2020 at 2:25 PM Jos? Carlos Conesa Cegarra <<br>
<a href="mailto:jcconesa@icp.csic.es" target="_blank" rel="noreferrer">jcconesa@icp.csic.es</a>> wrote:<br>
<br>
> Dear all,<br>
><br>
> I have found a problem with the number of atoms resulting in a<br>
> computation with pw.x. The essentials of the geometry specification are:<br>
><br>
> &SYSTEM<br>
> space_group=155, rhombohedral=.TRUE.<br>
> A=8.7018, B=8.7018, C=8.7018<br>
> cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742<br>
> nat=13, ntyp=4<br>
> ...<br>
><br>
> /<br>
><br>
> ATOMIC_POSITIONS crystal_sg<br>
> V 0.00000 0.00000 0.00000<br>
> Ge -0.75399 -0.99800 -0.74920<br>
> N -0.73084 -0.51728 -0.00123<br>
> N -0.01635 -0.01149 -0.23613<br>
> N -0.52047 -0.23372 -0.50080<br>
> N -0.22951 -0.73368 -0.74864<br>
> N -0.26226 -0.48504 -0.98625<br>
> Sn -0.12491 -0.62544 -0.12283<br>
> Ge 0.00000 -0.49511 -0.50488<br>
> Ge -0.50000 -0.75534 -0.24466<br>
> Sn -0.50000 -0.24993 -0.75007<br>
> N -0.76700 -0.76700 -0.76700<br>
> Sn -0.62767 -0.62767 -0.62767<br>
><br>
> With this input I expect to have 56 atoms, as corresponds to a V-doped<br>
> (Ge,Sn) spinel nitride having almost the same number of Ge and Sn atoms<br>
> (in fact, there is one Sn atom less) as I have verified independently.<br>
> However, I obtain at the beginning of the pw.x calculation the following<br>
> list of atoms:<br>
><br>
> site n. atom positions (alat units)<br>
> 1 V tau( 1) = ( 0.0000000 0.0000000 0.0000000<br>
> )<br>
> 2 Ge tau( 2) = ( -0.0033926 -0.2015179 0.2870436<br>
> )<br>
> 3 Ge tau( 3) = ( 0.1762159 0.0978209 0.2870436<br>
> )<br>
> 4 Ge tau( 4) = ( -0.1728234 0.1036970 0.2870436<br>
> )<br>
> 5 Ge tau( 5) = ( -0.0033926 0.2015179 1.4393268<br>
> )<br>
> 6 Ge tau( 6) = ( 0.1762159 -0.0978209 1.4393268<br>
> )<br>
> 7 Ge tau( 7) = ( -0.1728234 -0.1036970 1.4393268<br>
> )<br>
> 8 N tau( 8) = ( -0.5167561 -0.1236930 1.0074235<br>
> )<br>
> 9 N tau( 9) = ( 0.3654993 -0.3856774 1.0074235<br>
> )<br>
> 10 N tau( 10) = ( 0.1512567 0.5093704 1.0074235<br>
> )<br>
> 11 N tau( 11) = ( -0.5167561 0.1236930 0.7189470<br>
> )<br>
> 12 N tau( 12) = ( 0.3654993 0.3856774 0.7189470<br>
> )<br>
> 13 N tau( 13) = ( 0.1512567 -0.5093704 0.7189470<br>
> )<br>
> 14 N tau( 14) = ( 0.1556621 0.0938462 1.5744671<br>
> )<br>
> 15 N tau( 15) = ( -0.1591043 0.0878842 1.5744671<br>
> )<br>
> 16 N tau( 16) = ( 0.0034422 -0.1817305 1.5744671<br>
> )<br>
> 17 N tau( 17) = ( 0.1556621 -0.0938462 0.1519033<br>
> )<br>
> 18 N tau( 18) = ( -0.1591043 -0.0878842 0.1519033<br>
> )<br>
> 19 N tau( 19) = ( 0.0034422 0.1817305 0.1519033<br>
> )<br>
> 20 N tau( 20) = ( -0.0139315 0.2264700 1.0041779<br>
> )<br>
> 21 N tau( 21) = ( -0.1891630 -0.1253001 1.0041779<br>
> )<br>
> 22 N tau( 22) = ( 0.2030945 -0.1011699 1.0041779<br>
> )<br>
> 23 N tau( 23) = ( -0.0139315 -0.2264700 0.7221925<br>
> )<br>
> 24 N tau( 24) = ( -0.1891630 0.1253001 0.7221925<br>
> )<br>
> 25 N tau( 25) = ( 0.2030945 0.1011699 0.7221925<br>
> )<br>
> 26 N tau( 26) = ( 0.3676808 -0.2000458 0.7412862<br>
> )<br>
> 27 N tau( 27) = ( -0.0105956 0.4184438 0.7412862<br>
> )<br>
> 28 N tau( 28) = ( -0.3570852 -0.2183980 0.7412862<br>
> )<br>
> 29 N tau( 29) = ( 0.3676808 0.2000458 0.9850842<br>
> )<br>
> 30 N tau( 30) = ( -0.0105956 -0.4184438 0.9850842<br>
> )<br>
> 31 N tau( 31) = ( -0.3570852 0.2183980 0.9850842<br>
> )<br>
> 32 N tau( 32) = ( 0.5127756 0.1138545 0.7287873<br>
> )<br>
> 33 N tau( 33) = ( -0.3549887 0.3871495 0.7287873<br>
> )<br>
> 34 N tau( 34) = ( -0.1577869 -0.5010040 0.7287873<br>
> )<br>
> 35 N tau( 35) = ( 0.5127756 -0.1138545 0.9975831<br>
> )<br>
> 36 N tau( 36) = ( -0.3549887 -0.3871495 0.9975831<br>
> )<br>
> 37 N tau( 37) = ( -0.1577869 0.5010040 0.9975831<br>
> )<br>
> 38 Sn tau( 38) = ( -0.0014732 -0.4102001 1.2238930<br>
> )<br>
> 39 Sn tau( 39) = ( 0.3559803 0.2038242 1.2238930<br>
> )<br>
> 40 Sn tau( 40) = ( -0.3545071 0.2063759 1.2238930<br>
> )<br>
> 41 Sn tau( 41) = ( -0.0014732 0.4102001 0.5024774<br>
> )<br>
> 42 Sn tau( 42) = ( 0.3559803 -0.2038242 0.5024774<br>
> )<br>
> 43 Sn tau( 43) = ( -0.3545071 -0.2063759 0.5024774<br>
> )<br>
> 44 Ge tau( 44) = ( -0.3506754 0.2104528 0.5754626<br>
> )<br>
> 45 Ge tau( 45) = ( -0.0069197 -0.4089202 0.5754626<br>
> )<br>
> 46 Ge tau( 46) = ( 0.3575951 0.1984674 0.5754626<br>
> )<br>
> 47 Ge tau( 47) = ( 0.3575880 0.1984633 0.5754510<br>
> )<br>
> 48 Ge tau( 48) = ( -0.0069197 -0.4089120 0.5754510<br>
> )<br>
> 49 Ge tau( 49) = ( -0.3506683 0.2104487 0.5754510<br>
> )<br>
> 50 Ge tau( 50) = ( -0.1808480 0.3132379 0.8631852<br>
> )<br>
> 51 Ge tau( 51) = ( 0.3616960 -0.0000000 0.8631852<br>
> )<br>
> 52 Ge tau( 52) = ( -0.1808480 -0.3132379 0.8631852<br>
> )<br>
> 53 Sn tau( 53) = ( 0.1771154 -0.3067729 0.8631852<br>
> )<br>
> 54 Sn tau( 54) = ( -0.3542309 -0.0000000 0.8631852<br>
> )<br>
> 55 Sn tau( 55) = ( 0.1771154 0.3067729 0.8631852<br>
> )<br>
> 56 N tau( 56) = ( 0.0000000 -0.0000000 0.4022443<br>
> )<br>
> 57 N tau( 57) = ( -0.0000000 -0.0000000 1.3241261<br>
> )<br>
> 58 Sn tau( 58) = ( -0.0000000 -0.0000000 0.6427795<br>
> )<br>
> 59 Sn tau( 59) = ( 0.0000000 -0.0000000 1.0835909<br>
> )<br>
><br>
> i.e. there are 3 Ge atoms more than expected (the count for the other<br>
> atoms is OK). And one can see that atoms 44/49, 45/48 and 46/47 are at<br>
> nearly the same positions. But of course with these positions added<br>
> automatically by pw.x the calculation cannot progress. How can this have<br>
> happened? There is something wrong here.<br>
><br>
> Best regards,<br>
><br>
> --<br>
> Jos? C. Conesa<br>
> Research Professor<br>
> Instituto de Cat?lisis y Petroleoqu?mica, CSIC<br>
> Marie Curie, 2; Campus de Cantoblanco<br>
> 28028 Madrid (Spain)<br>
> Telef. +34 915854766<br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</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>
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<br>
Message: 5<br>
Date: Fri, 11 Sep 2020 22:45:00 +0430<br>
From: hamed asadi <<a href="mailto:hamedasadi70@gmail.com" target="_blank" rel="noreferrer">hamedasadi70@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Error in routine read_xml_file<br>
Message-ID:<br>
<CAOQt=<a href="mailto:oK5LaZraozGNhMoyk73h9FXtKzFzg8Gfph4wsykLzBD2w@mail.gmail.com" target="_blank" rel="noreferrer">oK5LaZraozGNhMoyk73h9FXtKzFzg8Gfph4wsykLzBD2w@mail.gmail.com</a>><br>
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<br>
Unfortunately they did not work. I even deleted the title and prefix and<br>
checked the output address of tmp_dir and pw.x, the versions are the same.<br>
<br>
On Fri, 11 Sep 2020, 00:13 Paolo Giannozzi, <<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noreferrer">p.giannozzi@gmail.com</a>> wrote:<br>
<br>
> Do examples work?<br>
><br>
> On Wed, Sep 9, 2020 at 5:51 PM hamed asadi <<a href="mailto:hamedasadi70@gmail.com" target="_blank" rel="noreferrer">hamedasadi70@gmail.com</a>> wrote:<br>
><br>
>> Dear Paolo;<br>
>> Both versions are 6.5.<br>
>><br>
>> Hamed<br>
>><br>
>> On Wed, 9 Sep 2020, 19:15 Paolo Giannozzi, <<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noreferrer">p.giannozzi@gmail.com</a>> wrote:<br>
>><br>
>>> Please verify that you are using the same versions of pw.x and gipaw.x<br>
>>> to produce and read the xml file.<br>
>>><br>
>>> Paolo<br>
>>><br>
>>> On Wed, Sep 9, 2020 at 1:13 PM hamed asadi <<a href="mailto:hamedasadi70@gmail.com" target="_blank" rel="noreferrer">hamedasadi70@gmail.com</a>><br>
>>> wrote:<br>
>>><br>
>>>> dear all,<br>
>>>> I am trying to run 'efg' calculation for quartz and working on VMware.<br>
>>>> After scf calculation with mpirun and 2 cores, efg calculation lunched with<br>
>>>> "mpirun -n 2 /home/hamed/qe-6.5/qe-gipaw/bin/gipaw.x -in <<a href="http://efg.in" rel="noreferrer noreferrer" target="_blank">efg.in</a>><br>
>>>> efg.out and unfortunately faced with following error:<br>
>>>><br>
>>>> ---------------------------------------------------------------------------------------------<br>
>>>> Program GIPAW v.6.5 starts on 4Sep2020 at 8: 3:54<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>
>>>> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
>>>> URL <a href="http://www.quantum-espresso.org" rel="noreferrer 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 noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
>>>><br>
>>>> Serial version<br>
>>>><br>
>>>> ***** This is GIPAW git revision e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb *****<br>
>>>> ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) *****<br>
>>>> ***** in publications or presentations arising from this work. *****<br>
>>>><br>
>>>> Parallelizing q-star over 1 images<br>
>>>><br>
>>>> Reading xml data from directory:<br>
>>>><br>
>>>> /home/hamed/Desktop/quartz/out/scf.savescf.save/<br>
>>>> Message from routine qexsd_readschema :<br>
>>>> xml data file /home/hamed/Desktop/quartz/out/scf.savescf.save/data-file-schema.x<br>
>>>><br>
>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>>>> Error in routine read_xml_file (1):<br>
>>>> fatal error reading xml file<br>
>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>>>><br>
>>>> stopping ...<br>
>>>> -------------------------------------------------------<br>
>>>> Primary job terminated normally, but 1 process returned<br>
>>>> a non-zero exit code.. Per user-direction, the job has been aborted.<br>
>>>> -------------------------------------------------------<br>
>>>> --------------------------------------------------------------------------<br>
>>>> mpirun detected that one or more processes exited with non-zero status, thus causing<br>
>>>> the job to be terminated. The first process to do so was:<br>
>>>><br>
>>>> Process name: [[5058,1],0]<br>
>>>> Exit code: 1<br>
>>>> --------------------------------------------------------------------------<br>
>>>><br>
>>>> The output directory cheeked and xml file is presented. here is the<br>
>>>> input file:<br>
>>>><br>
>>>> &inputgipaw<br>
>>>> job = 'efg'<br>
>>>> prefix = 'scf'<br>
>>>> tmp_dir = '/home/hamed/Desktop/quartz/out/scf.save'<br>
>>>> diagonalization = 'cg'<br>
>>>> verbosity = 'high'<br>
>>>> q_gipaw = 0.01<br>
>>>> spline_ps = .true.<br>
>>>> use_nmr_macroscopic_shape = .true.<br>
>>>> Q_efg(1) = 1.000<br>
>>>> Q_efg(2) = -2.558<br>
>>>> /<br>
>>>><br>
>>>> I will appreciate any helps in this subject.<br>
>>>> Truly yours,<br>
>>>> Hamed Asadi<br>
>>>> KN Toosi university of technology<br>
>>>> _______________________________________________<br>
>>>> Quantum ESPRESSO is supported by MaX (<br>
>>>> <a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>>>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
>>>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</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>
>>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a><br>
>>> )<br>
>>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
>>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</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>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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</blockquote></div>