<div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif">Thankyou Lorenzo Paulatto for your comments<br><br></div><div class="gmail_default" style="font-family:times new roman,serif">Here I am giving more clarifications and doubts<br><br>commnet2:
In spin polarized calculation it was asking starting_magnitization
value. So can please tell me how to choose that value for CeO2 ?? <br></div><div class="gmail_default" style="font-family:times new roman,serif"><br><br><br><br></div><div class="gmail_default" style="font-family:times new roman,serif">comment1: System was CeO2(111) face plane<br><br></div><div class="gmail_default" style="font-family:times new roman,serif">comment3: Yes. I saw so many posts saying about NORM conserving psudo potential. So either I will change PPs or increase ecutwfc<br><br></div><div class="gmail_default" style="font-family:times new roman,serif">comment4: I will do search regarding this<br><br><br><br></div><div class="gmail_default" style="font-family:times new roman,serif">Thank you once again. Your comments valuable to me<br><br><br></div><div class="gmail_default" style="font-family:times new roman,serif">Regards<br></div><div class="gmail_default" style="font-family:times new roman,serif">Phanikumar <br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 16, 2017 at 3:30 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: Convergence issue (Paolo Giannozzi)<br>
2. Re: Convergence issue (Paolo Giannozzi)<br>
3. Re: Error forrtl: severe (24): end-of-file during read, unit<br>
27, file /h/f/Q/pwscf.update (Paolo Giannozzi)<br>
4. Re: Problems Computing Cholesky for VC-Relax of MnO2<br>
(Paolo Giannozzi)<br>
5. TR: ibrav=2 and space_group=202: input coordinate<br>
missunderstood (Musil F?lix)<br>
6. ibrav=2 and space_group=202: input coordinate misunderstood<br>
(Musil F?lix)<br>
7. Tetrahedron and alpha2f.x problem (H?seyin Yasin Uzunok)<br>
8. Re: ibrav=2 and space_group=202: input coordinate<br>
misunderstood (Paolo Giannozzi)<br>
9. Re: ibrav=2 and space_group=202: input coordinate<br>
misunderstood (Musil F?lix)<br>
10. Convergence with and without U parameter (Phanikumar Pentyala)<br>
11. Re: Tetrahedron and alpha2f.x problem (Mitsuaki Kawamura)<br>
12. Re: ibrav=2 and space_group=202: input coordinate<br>
misunderstood (Tone Kokalj)<br>
13. why k point parallelization -npool is so slow? (balabi)<br>
14. ph.x nimage parallelization gives several blank output files<br>
(balabi)<br>
15. Re: Convergence with and without U parameter (Lorenzo Paulatto)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Fri, 15 Sep 2017 14:37:19 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] Convergence issue<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAPMgbCvRO43=<a href="mailto:b%2BrYwZTJi0kNQEcebn3beL0BfY6UJN6Pcq_O3g@mail.gmail.com">b+<wbr>rYwZTJi0kNQEcebn3beL0BfY6UJN6P<wbr>cq_O3g@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
The job you sent, with randomly picked pseudopotentials replacing<br>
unavailable ones, does not seem problematic.<br>
<br>
On Tue, Sep 12, 2017 at 7:19 AM, Eleftheria Gkogkosi <<a href="mailto:elefthe@mail.ntua.gr">elefthe@mail.ntua.gr</a>><br>
wrote:<br>
<br>
> I have been trying to study defects in oxypnictides using QE.<br>
> Whilst it is easy to relax the pristine oxypnictide structure, the<br>
> defective structure does not converge, i.e. convergence accuracy never<br>
> falls under 1e-5<br>
> I have been trying:<br>
> - different smearing methods and degauss values<br>
> - increasing number of bands<br>
> - decreasing mixing beta<br>
> - different mixing modes<br>
> - different ferrum pseudopotentials<br>
> - slightly different initial ionic positions<br>
> - possibility of LDA+U<br>
><br>
> Would very much appreciate your suggestios<br>
><br>
> Quoting below the input file I use:<br>
> QUOTE<br>
><br>
> &control<br>
> calculation='relax',<br>
> prefix='defective supercell',<br>
> nstep=20,<br>
> etot_conv_thr=1.d-4,<br>
> forc_conv_thr=1.d-3<br>
> pseudo_dir='./pseudo'<br>
> /<br>
> &system<br>
> ibrav = 0,<br>
> nat=24,<br>
> ntyp=5,<br>
> nbnd=500,<br>
> occupations='smearing', smearing='m-v', degauss=0.011,<br>
> ecutwfc = 80,<br>
> !lda_plus_u=.true., Hubbard_U(4)=4.3<br>
> /<br>
> &electrons<br>
> mixing_beta=0.3,<br>
> conv_thr=1.d-6<br>
> mixing_mode='local-TF'<br>
> mixing_ndim=12<br>
> electron_maxstep=1000<br>
> /<br>
> &ions<br>
> /<br>
> ATOMIC_SPECIES<br>
> La 138.90547 La.pbe-mt_fhi.UPF<br>
> O 15.999 O.pbe-mt.UPF !F 18.998403 F.pbe-hgh.UPF<br>
> H 1.00794 H.pbe-mt_fhi.UPF<br>
> Fe 55.845 Fe.pbe-sp-mt_gipaw.UPF !Fe.pbe-mt_fhi.UPF<br>
> !Fe.pbe-sp-mt_gipaw.UPF<br>
> As 74.921596 As.pbe-mt_fhi.UPF<br>
><br>
> CELL_PARAMETERS angstrom<br>
> 11.97 0.00 0.00<br>
> 0.00 3.991600575 0.00<br>
> 0.00 0.00 8.636372966<br>
><br>
> ATOMIC_POSITIONS crystal<br>
> La 0.084333 0.251 0.144227<br>
> La 0.417667 0.251 0.144227<br>
> La 0.751 0.251 0.144227<br>
> La 0.251 0.751 0.857773<br>
> La 0.584333 0.751 0.857773<br>
> La 0.917667 0.751 0.857773<br>
> O 0.251 0.251 0.001<br>
> H 0.584333 0.251 0.001<br>
> O 0.917667 0.251 0.001<br>
> O 0.084333 0.751 0.001<br>
> O 0.417667 0.751 0.001<br>
> O 0.751 0.751 0.001<br>
> Fe 0.251 0.251 0.501<br>
> Fe 0.584333 0.251 0.501<br>
> Fe 0.917667 0.251 0.501<br>
> Fe 0.084333 0.751 0.501<br>
> Fe 0.417667 0.751 0.501<br>
> Fe 0.751 0.751 0.501<br>
> As 0.084333 0.251 0.648885<br>
> As 0.417667 0.251 0.648885<br>
> As 0.751 0.251 0.648885<br>
> As 0.251 0.751 0.353115<br>
> As 0.584333 0.751 0.353115<br>
> As 0.917667 0.751 0.353115<br>
><br>
> K_POINTS automatic<br>
> 1 1 1 0 0 0<br>
><br>
> UNQUOTE<br>
> --<br>
> Eleftheria Gkogkosi<br>
><br>
> Applied Mathematics & Physics Dept.<br>
> National Technical University of Athens<br>
> <a href="http://users.ntua.gr/elefthe" rel="noreferrer" target="_blank">http://users.ntua.gr/elefthe</a><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>
--<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: 2<br>
Date: Fri, 15 Sep 2017 14:40:33 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] Convergence issue<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAPMgbCsZwkRNga3LeHRC2C4WZ3WKy0wjGJBzOTa3b5PoSz1J_g@mail.gmail.com">CAPMgbCsZwkRNga3LeHRC2C4WZ3WK<wbr>y0wjGJBzOTa3b5PoSz1J_g@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
... and here is the rest of the message. What is the "defective structure<br>
that does not converge"? if it has an odd number of electrons, you may want<br>
to try a spin-polarized calculation<br>
<br>
Paolo<br>
<br>
On Fri, Sep 15, 2017 at 2:37 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
wrote:<br>
<br>
> The job you sent, with randomly picked pseudopotentials replacing<br>
> unavailable ones, does not seem problematic.<br>
><br>
> On Tue, Sep 12, 2017 at 7:19 AM, Eleftheria Gkogkosi <<a href="mailto:elefthe@mail.ntua.gr">elefthe@mail.ntua.gr</a><br>
> > wrote:<br>
><br>
>> I have been trying to study defects in oxypnictides using QE.<br>
>> Whilst it is easy to relax the pristine oxypnictide structure, the<br>
>> defective structure does not converge, i.e. convergence accuracy never<br>
>> falls under 1e-5<br>
>> I have been trying:<br>
>> - different smearing methods and degauss values<br>
>> - increasing number of bands<br>
>> - decreasing mixing beta<br>
>> - different mixing modes<br>
>> - different ferrum pseudopotentials<br>
>> - slightly different initial ionic positions<br>
>> - possibility of LDA+U<br>
>><br>
>> Would very much appreciate your suggestios<br>
>><br>
>> Quoting below the input file I use:<br>
>> QUOTE<br>
>><br>
>> &control<br>
>> calculation='relax',<br>
>> prefix='defective supercell',<br>
>> nstep=20,<br>
>> etot_conv_thr=1.d-4,<br>
>> forc_conv_thr=1.d-3<br>
>> pseudo_dir='./pseudo'<br>
>> /<br>
>> &system<br>
>> ibrav = 0,<br>
>> nat=24,<br>
>> ntyp=5,<br>
>> nbnd=500,<br>
>> occupations='smearing', smearing='m-v', degauss=0.011,<br>
>> ecutwfc = 80,<br>
>> !lda_plus_u=.true., Hubbard_U(4)=4.3<br>
>> /<br>
>> &electrons<br>
>> mixing_beta=0.3,<br>
>> conv_thr=1.d-6<br>
>> mixing_mode='local-TF'<br>
>> mixing_ndim=12<br>
>> electron_maxstep=1000<br>
>> /<br>
>> &ions<br>
>> /<br>
>> ATOMIC_SPECIES<br>
>> La 138.90547 La.pbe-mt_fhi.UPF<br>
>> O 15.999 O.pbe-mt.UPF !F 18.998403 F.pbe-hgh.UPF<br>
>> H 1.00794 H.pbe-mt_fhi.UPF<br>
>> Fe 55.845 Fe.pbe-sp-mt_gipaw.UPF !Fe.pbe-mt_fhi.UPF<br>
>> !Fe.pbe-sp-mt_gipaw.UPF<br>
>> As 74.921596 As.pbe-mt_fhi.UPF<br>
>><br>
>> CELL_PARAMETERS angstrom<br>
>> 11.97 0.00 0.00<br>
>> 0.00 3.991600575 0.00<br>
>> 0.00 0.00 8.636372966<br>
>><br>
>> ATOMIC_POSITIONS crystal<br>
>> La 0.084333 0.251 0.144227<br>
>> La 0.417667 0.251 0.144227<br>
>> La 0.751 0.251 0.144227<br>
>> La 0.251 0.751 0.857773<br>
>> La 0.584333 0.751 0.857773<br>
>> La 0.917667 0.751 0.857773<br>
>> O 0.251 0.251 0.001<br>
>> H 0.584333 0.251 0.001<br>
>> O 0.917667 0.251 0.001<br>
>> O 0.084333 0.751 0.001<br>
>> O 0.417667 0.751 0.001<br>
>> O 0.751 0.751 0.001<br>
>> Fe 0.251 0.251 0.501<br>
>> Fe 0.584333 0.251 0.501<br>
>> Fe 0.917667 0.251 0.501<br>
>> Fe 0.084333 0.751 0.501<br>
>> Fe 0.417667 0.751 0.501<br>
>> Fe 0.751 0.751 0.501<br>
>> As 0.084333 0.251 0.648885<br>
>> As 0.417667 0.251 0.648885<br>
>> As 0.751 0.251 0.648885<br>
>> As 0.251 0.751 0.353115<br>
>> As 0.584333 0.751 0.353115<br>
>> As 0.917667 0.751 0.353115<br>
>><br>
>> K_POINTS automatic<br>
>> 1 1 1 0 0 0<br>
>><br>
>> UNQUOTE<br>
>> --<br>
>> Eleftheria Gkogkosi<br>
>><br>
>> Applied Mathematics & Physics Dept.<br>
>> National Technical University of Athens<br>
>> <a href="http://users.ntua.gr/elefthe" rel="noreferrer" target="_blank">http://users.ntua.gr/elefthe</a><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>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222<br>
> <+39%200432%20558222><br>
><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: 3<br>
Date: Fri, 15 Sep 2017 15:17:16 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] Error forrtl: severe (24): end-of-file during<br>
read, unit 27, file /h/f/Q/pwscf.update<br>
To: Madhurya Chandel <<a href="mailto:madhurya.svnit@gmail.com">madhurya.svnit@gmail.com</a>><br>
Cc: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAPMgbCsvEZzShU=<wbr>3qCVXE7mssHba84x0nQcs+WBEc8n=<a href="mailto:DGQ5FA@mail.gmail.com">D<wbr>GQ5FA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
I have run your job and cannot reproduce your problem<br>
<br>
On Tue, Sep 12, 2017 at 12:55 PM, Madhurya Chandel <<a href="mailto:madhurya.svnit@gmail.com">madhurya.svnit@gmail.com</a><br>
> wrote:<br>
<br>
> Respected Sir,<br>
><br>
> One more thing I am still not able to get the solution of the error<br>
><br>
> forrtl: severe (24): end-of-file during read, unit 27, file<br>
> /home/f2013877/QE/Madhurya/<wbr>pwscf.update<br>
> Image PC Routine Line Source<br>
> pw.x 0000000000B8E509 Unknown Unknown Unknown<br>
> pw.x 0000000000BC68CD Unknown Unknown Unknown<br>
> pw.x 0000000000BC492E Unknown Unknown Unknown<br>
> pw.x 000000000044061C extrapolation_mp_ 63<br>
> update_pot.f90<br>
> pw.x 000000000040679A run_pwscf_ 146<br>
> run_pwscf.f90<br>
> pw.x 00000000004064A5 MAIN__ 30<br>
> pwscf.f90<br>
> pw.x 000000000040641E Unknown Unknown Unknown<br>
> libc.so.6 00007FF3CA052B15 Unknown Unknown Unknown<br>
> pw.x 0000000000406329 Unknown Unknown Unknown<br>
><br>
><br>
> Why this "pwscf.update" file is generating after getting incomplete output<br>
> file along with above mention error?<br>
><br>
> Thanking you<br>
><br>
> With regards<br>
> Madhurya<br>
> Research scholar<br>
> BITS Pilani Goa Campus (INDIA)<br>
><br>
><br>
><br>
> On Tue, Sep 12, 2017 at 4:16 PM, Madhurya Chandel <<br>
> <a href="mailto:madhurya.svnit@gmail.com">madhurya.svnit@gmail.com</a>> wrote:<br>
><br>
>> Respected Sir,<br>
>><br>
>> As you said in the previous mail that due to Fe-O and O-O distance my<br>
>> molecule will not converge.<br>
>> 1) So to make it converge what are the changes I have to do?<br>
>> 2) How will it affect the molecule converge? Is there any relation<br>
>> between distance and converge?<br>
>><br>
>> Please help me to clear these point.<br>
>><br>
>> Thanking you<br>
>><br>
>> With regards<br>
>> Madhurya<br>
>> Research scholar<br>
>> BITS Pilani Goa Campus (INDIA)<br>
>><br>
>><br>
>> On Mon, Sep 11, 2017 at 12:19 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
>> wrote:<br>
>><br>
>>> On Sun, Sep 10, 2017 at 4:05 PM, Madhurya Chandel <<br>
>>> <a href="mailto:madhurya.svnit@gmail.com">madhurya.svnit@gmail.com</a>> wrote:<br>
>>><br>
>>><br>
>>>> From where did you get this (*your input has Fe-O distance 0.17 A,<br>
>>>> O-O distance 0.28 A*)?<br>
>>>><br>
>>><br>
>>> from auxiliary code "dist.x", distributed with QE<br>
>>><br>
>>><br>
>>>> How this is creating the problem in my calculation?<br>
>>>><br>
>>><br>
>>> it will not converge<br>
>>><br>
>>> --<br>
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>>> <<a href="https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g" rel="noreferrer" target="_blank">https://maps.google.com/?q=<wbr>Udine,+via+delle+Scienze+208,+<wbr>33100+Udine,+Italy&entry=<wbr>gmail&source=g</a>><br>
>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222<br>
>>> <+39%200432%20558222><br>
>>><br>
>>><br>
>><br>
>><br>
>> --<br>
>><br>
>> *Madhurya Chandel*<br>
>><br>
>> *Research Scholar *<br>
>><br>
>> *Department of Chemistry *<br>
>><br>
>> *BITS PILANI, GOA campus*<br>
>><br>
>> *+91-7507546773 <+91%2075075%2046773>*<br>
>><br>
><br>
><br>
><br>
> --<br>
><br>
> *Madhurya Chandel*<br>
><br>
> *Research Scholar *<br>
><br>
> *Department of Chemistry *<br>
><br>
> *BITS PILANI, GOA campus*<br>
><br>
> *+91-7507546773 <+91%2075075%2046773>*<br>
><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: 4<br>
Date: Fri, 15 Sep 2017 18:09:19 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of<br>
MnO2<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAPMgbCtqreKKG9=<a href="mailto:C0zOJaPCx9CA8Zi7A4QRdBJM8TYOCAnhK0w@mail.gmail.com">C0zOJaPCx9CA8<wbr>Zi7A4QRdBJM8TYOCAnhK0w@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
It's horribly slow to converge but it didn't give any "Cholesky error" to<br>
me in a quick test<br>
<br>
Paolo<br>
<br>
On Tue, Sep 12, 2017 at 1:42 AM, Lance Kavalsky <<br>
<a href="mailto:lance.kavalsky@mail.utoronto.ca">lance.kavalsky@mail.utoronto.<wbr>ca</a>> wrote:<br>
<br>
> Dear All,<br>
><br>
><br>
> I have tried the following changes to the system (see latest input file<br>
> below), all of which still converge to the non-magnetic state regardless of<br>
> starting magnetization:<br>
><br>
><br>
><br>
> 1. Breaking the symmetry by treating the two O atoms as different<br>
> species (the unit cell contains 1 Mn and 2 O)<br>
> 2. Introducing the nbnd parameter into &system<br>
> 3. Running the simulation with a finer k-mesh (21x21x7)<br>
> 4. With and without the Hubbard correction<br>
> 5. With and without using noncolin=.true.<br>
> 6. And alternative pseudopotentials (namely Mn.pbe-spn-rrkjus_psl.0.3.1.<wbr>UPF<br>
> and O.pbe-rrkjus.upf.UPF)<br>
><br>
> Some papers mention that the ferromagnetism was observed, and others don't<br>
> mention it at all.<br>
><br>
> I have approached the other members of my group as well to no avail. I<br>
> have been stuck with this for a month and would truly appreciate any<br>
> advice or other suggestions you may have.<br>
><br>
> &control<br>
> disk_io = 'high',<br>
> calculation ='vc-relax',<br>
> restart_mode = 'from_scratch'<br>
> prefix = 'all',<br>
> outdir = './all',<br>
> Pseudo_dir = './'<br>
> nstep=250,<br>
> /<br>
><br>
> &system<br>
> lda_plus_u=.true.<br>
> hubbard_U(1)= 3.9<br>
> degauss = 1.00000e-02<br>
> ecutrho = 2.25000e+02<br>
> ecutwfc = 2.50000e+01<br>
> ibrav = 0<br>
> nat = 3<br>
> nspin = 2<br>
> ntyp = 3<br>
> occupations = "smearing"<br>
> smearing = "gaussian"<br>
> starting_magnetization(1) = 1.00000<br>
> starting_magnetization(2) = -0.60000e+00<br>
> starting_magnetization(3) = -0.60000e+00<br>
> nbnd = 19<br>
><br>
><br>
><br>
> /<br>
><br>
> &electrons<br>
> conv_thr = 1.00000e-06<br>
> electron_maxstep = 200<br>
> mixing_beta = 4.00000e-01<br>
> startingpot = "atomic"<br>
> startingwfc = "atomic+random"<br>
><br>
> /<br>
><br>
> &ions<br>
> ion_dynamics = 'bfgs'<br>
> /<br>
><br>
> &cell<br>
> cell_factor=6.0,<br>
> cell_dofree = '2Dxy',<br>
> /<br>
><br>
><br>
> CELL_PARAMETERS {angstrom}<br>
><br>
> 2.240463696 -0.000000000 0.000000000<br>
> -1.120231848 1.940298414 0.000000000<br>
> 0.000000000 0.000000000 17.431921826<br>
><br>
> ATOMIC_SPECIES<br>
><br>
> Mn 54.9380 Mn.pbe-spn-rrkjus_psl.0.3.1.<wbr>UPF<br>
> O1 15.9994 O.pbe-n-kjpaw_psl.0.1.upf<br>
> O2 15.9994 O.pbe-n-kjpaw_psl.0.1.upf<br>
><br>
> ATOMIC_POSITIONS {angstrom}<br>
><br>
> Mn 0.000000000 0.000000000 0.603503436<br>
> O1 1.120233376 0.646765629 -0.789807394<br>
> O2 -0.000000765 1.293533550 1.997300505<br>
><br>
><br>
><br>
> K_POINTS automatic<br>
> 21 21 7 1 1 1<br>
><br>
><br>
><br>
> Thanks so much,<br>
><br>
> Lance Kavalsky<br>
> MASc student<br>
> Dept. of Materials Science and Engineering<br>
> University of Toronto<br>
><br>
> ------------------------------<br>
> *From:* <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> on behalf<br>
> of Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.<wbr>fr</a>><br>
> *Sent:* Thursday, September 7, 2017 3:39:53 AM<br>
> *To:* <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> *Subject:* Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2<br>
><br>
> On 06/09/17 21:01, Lance Kavalsky wrote:<br>
> > I am no longer getting the error after increasing the energy cutoff of<br>
> > the wavefunctions to 250.0 Ry, decreasing the smearing to 0.01, and<br>
> > resetting the diagonalization back to davidson.<br>
><br>
><br>
> You mean of the charge density cutoff?<br>
><br>
> > I have experimented with varying the starting magnetizations and it<br>
> > consistently converges to a non-magnetic state. However, M. Kan et al.<br>
> > showed that a ferromagnetic state should exist via DFT (J. Phys. Chem.<br>
> > Lett., *2013*, /4/ (20), pp 3382?3386). Is this lack of magnetic states<br>
> > in my investigations more likely a result of not yet discovering a<br>
> > suitable starting magnetization, or could there be another reason such<br>
> > as choice of pseudopotentials?<br>
> ><br>
> I do not know your system, but you may have to start with to different<br>
> species of Mg, in order to break symmetry. This is necessary if one of<br>
> the symmetries of your crystal send Mg1 to Mg2 changing its orientation.<br>
><br>
> Example:<br>
><br>
> nat=4, ntyp=3,<br>
> ...<br>
> starting_magnetization(1)=0.5 !Mn1<br>
> starting_magnetization(2)=0.5 !Mn2<br>
> starting_magnetization(3)=-0.5 !Oxygen<br>
> ...<br>
> ATOMIC_SPECIES<br>
> Mn1 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.upf<br>
> Mn2 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.upf<br>
> O 15.9994 O.pbe-n-kjpaw_psl.0.1.upf<br>
><br>
> ATOMIC_POSITIONS {angstrom}<br>
> Mn1 1.463698094 2.529784343 0.000006382<br>
> Mn2 2.923484801 0.001355102 1.898036230<br>
> O 0.003938199 1.686984261 0.949009435<br>
> O 1.463753969 0.844151693 2.847056902<br>
><br>
><br>
> [resending to list]<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/~paulatto/" 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>
> ______________________________<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>
> ______________________________<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>
--<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>
<br>
Message: 5<br>
Date: Fri, 15 Sep 2017 16:50:03 +0000<br>
From: Musil F?lix <<a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a>><br>
Subject: [Pw_forum] TR: ibrav=2 and space_group=202: input coordinate<br>
missunderstood<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: <<a href="mailto:1505494203693.78566@epfl.ch">1505494203693.78566@epfl.ch</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear QE developers,<br>
<br>
<br>
I am running the following input file and the resulting output has changed the non equivalent scaled atomic coordinates (see highlighted in yellow). I compared with space group 224 with ibrav=1 and these scaled coordinates do match. Is there a reason for this particular behavior ?<br>
<br>
<br>
Please find attached an input file to reproduce this behavior.<br>
<br>
<br>
Cheers,<br>
<br>
<br>
Felix Musil<br>
<br>
<br>
QE INPUT:<br>
<br>
<br>
&CONTROL<br>
calculation = "scf"<br>
outdir = "./out/"<br>
prefix = "qe"<br>
pseudo_dir = "/scratch/musil/run_qe/pseudo/<wbr>SSSP_acc_PBE/"<br>
restart_mode = "from_scratch"<br>
verbosity = "high"<br>
wf_collect = .false.<br>
/<br>
&SYSTEM<br>
ecutrho = 40.00000<br>
ecutwfc = 10.00000<br>
ibrav = 2<br>
nat = 1<br>
nbnd = 57<br>
ntyp = 1<br>
occupations = "smearing"<br>
smearing = "cold"<br>
degauss = 0.010000<br>
space_group = 202<br>
A = 11.740480817708141<br>
/<br>
&ELECTRONS<br>
conv_thr = 0.10000000<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal_sg<br>
Si 0.80567873 0.49498614 0.00500792<br>
<br>
<br>
QE OUTPUT:<br>
<br>
<br>
Program PWSCF v.6.1 (svn rev. 13369) starts on 15Sep2017 at 18:33: 4<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.<wbr>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.<wbr>org/quote</a><br>
<br>
Parallel version (MPI), running on 8 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 8<br>
Reading input from /scratch/musil/data/check_<wbr>input_errors/sg_202-f_0-0/<a href="http://qe.in" rel="noreferrer" target="_blank">qe.<wbr>in</a><br>
.<br>
<br>
.<br>
<br>
.<br>
<br>
<br>
celldm(1)= 22.186293 celldm(2)= 0.000000 celldm(3)= 0.000000<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
<br>
crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( -0.500000 0.000000 0.500000 )<br>
a(2) = ( 0.000000 0.500000 0.500000 )<br>
a(3) = ( -0.500000 0.500000 0.000000 )<br>
<br>
<br>
.<br>
<br>
.<br>
<br>
.<br>
<br>
<br>
Crystallographic axes<br>
<br>
site n. atom positions (cryst. coord.)<br>
1 Si tau( 1) = ( 0.7043430 0.3056728 0.6842995 )<br>
2 Si tau( 2) = ( 0.3056728 0.7043430 0.3056847 )<br>
3 Si tau( 3) = ( 0.3056847 0.6842995 0.3056728 )<br>
4 Si tau( 4) = ( 0.6842995 0.3056847 0.7043430 )<br>
5 Si tau( 5) = ( 0.6842995 0.3056728 0.3056847 )<br>
6 Si tau( 6) = ( 0.3056847 0.7043431 0.6842995 )<br>
7 Si tau( 7) = ( 0.3056728 0.6842995 0.7043431 )<br>
8 Si tau( 8) = ( 0.7043431 0.3056847 0.3056728 )<br>
9 Si tau( 9) = ( 0.3056847 0.3056728 0.7043430 )<br>
10 Si tau( 10) = ( 0.6842995 0.7043430 0.3056728 )<br>
11 Si tau( 11) = ( 0.7043430 0.6842995 0.3056847 )<br>
12 Si tau( 12) = ( 0.3056728 0.3056847 0.6842995 )<br>
13 Si tau( 13) = ( 0.2956570 0.6943272 0.3157005 )<br>
14 Si tau( 14) = ( 0.6943272 0.2956570 0.6943153 )<br>
15 Si tau( 15) = ( 0.6943153 0.3157005 0.6943272 )<br>
16 Si tau( 16) = ( 0.3157005 0.6943153 0.2956570 )<br>
17 Si tau( 17) = ( 0.3157005 0.6943272 0.6943153 )<br>
18 Si tau( 18) = ( 0.6943153 0.2956569 0.3157005 )<br>
19 Si tau( 19) = ( 0.6943272 0.3157005 0.2956569 )<br>
20 Si tau( 20) = ( 0.2956569 0.6943153 0.6943272 )<br>
21 Si tau( 21) = ( 0.6943153 0.6943272 0.2956570 )<br>
22 Si tau( 22) = ( 0.3157005 0.2956570 0.6943272 )<br>
23 Si tau( 23) = ( 0.2956570 0.3157005 0.6943153 )<br>
24 Si tau( 24) = ( 0.6943272 0.6943153 0.3157005 )<br>
<br>
<br>
<br>
F?lix Musil<br>
Doctoral Assistant - Ph.D Student<br>
<br>
EPFL STI IMX COSMO<br>
LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING<br>
Institute of Materials Science and Engineering<br>
MXG 319<br>
Station 12<br>
CH-1015 Lausanne<br>
Switzerland<br>
<br>
E-mail: <a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a><br>
<a href="http://cosmo.epfl.ch/" rel="noreferrer" target="_blank">http://cosmo.epfl.ch/</a><br>
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------------------------------<br>
<br>
Message: 6<br>
Date: Fri, 15 Sep 2017 16:52:02 +0000<br>
From: Musil F?lix <<a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a>><br>
Subject: [Pw_forum] ibrav=2 and space_group=202: input coordinate<br>
misunderstood<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: <<a href="mailto:1505494322738.4452@epfl.ch">1505494322738.4452@epfl.ch</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear QE developers,<br>
<br>
I am running the following input file and the resulting output has changed the non equivalent scaled atomic coordinates (see highlighted in yellow). I compared with space group 224 with ibrav=1 and these scaled coordinates do match. Is there a reason for this particular behavior ?<br>
<br>
Please find attached an input file to reproduce this behavior.<br>
<br>
Cheers,<br>
<br>
Felix Musil<br>
<br>
QE INPUT:<br>
<br>
&CONTROL<br>
calculation = "scf"<br>
outdir = "./out/"<br>
prefix = "qe"<br>
pseudo_dir = "/scratch/musil/run_qe/pseudo/<wbr>SSSP_acc_PBE/"<br>
restart_mode = "from_scratch"<br>
verbosity = "high"<br>
wf_collect = .false.<br>
/<br>
&SYSTEM<br>
ecutrho = 40.00000<br>
ecutwfc = 10.00000<br>
ibrav = 2<br>
nat = 1<br>
nbnd = 57<br>
ntyp = 1<br>
occupations = "smearing"<br>
smearing = "cold"<br>
degauss = 0.010000<br>
space_group = 202<br>
A = 11.740480817708141<br>
/<br>
&ELECTRONS<br>
conv_thr = 0.10000000<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal_sg<br>
Si 0.80567873 0.49498614 0.00500792<br>
<br>
QE OUTPUT:<br>
<br>
Program PWSCF v.6.1 (svn rev. 13369) starts on 15Sep2017 at 18:33: 4<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.<wbr>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.<wbr>org/quote</a><br>
<br>
Parallel version (MPI), running on 8 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 8<br>
Reading input from /scratch/musil/data/check_<wbr>input_errors/sg_202-f_0-0/<a href="http://qe.in" rel="noreferrer" target="_blank">qe.<wbr>in</a><br>
.<br>
.<br>
.<br>
<br>
celldm(1)= 22.186293 celldm(2)= 0.000000 celldm(3)= 0.000000<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
<br>
crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( -0.500000 0.000000 0.500000 )<br>
a(2) = ( 0.000000 0.500000 0.500000 )<br>
a(3) = ( -0.500000 0.500000 0.000000 )<br>
<br>
.<br>
.<br>
.<br>
<br>
Crystallographic axes<br>
<br>
site n. atom positions (cryst. coord.)<br>
1 Si tau( 1) = ( 0.7043430 0.3056728 0.6842995 )<br>
2 Si tau( 2) = ( 0.3056728 0.7043430 0.3056847 )<br>
3 Si tau( 3) = ( 0.3056847 0.6842995 0.3056728 )<br>
4 Si tau( 4) = ( 0.6842995 0.3056847 0.7043430 )<br>
5 Si tau( 5) = ( 0.6842995 0.3056728 0.3056847 )<br>
6 Si tau( 6) = ( 0.3056847 0.7043431 0.6842995 )<br>
7 Si tau( 7) = ( 0.3056728 0.6842995 0.7043431 )<br>
8 Si tau( 8) = ( 0.7043431 0.3056847 0.3056728 )<br>
9 Si tau( 9) = ( 0.3056847 0.3056728 0.7043430 )<br>
10 Si tau( 10) = ( 0.6842995 0.7043430 0.3056728 )<br>
11 Si tau( 11) = ( 0.7043430 0.6842995 0.3056847 )<br>
12 Si tau( 12) = ( 0.3056728 0.3056847 0.6842995 )<br>
13 Si tau( 13) = ( 0.2956570 0.6943272 0.3157005 )<br>
14 Si tau( 14) = ( 0.6943272 0.2956570 0.6943153 )<br>
15 Si tau( 15) = ( 0.6943153 0.3157005 0.6943272 )<br>
16 Si tau( 16) = ( 0.3157005 0.6943153 0.2956570 )<br>
17 Si tau( 17) = ( 0.3157005 0.6943272 0.6943153 )<br>
18 Si tau( 18) = ( 0.6943153 0.2956569 0.3157005 )<br>
19 Si tau( 19) = ( 0.6943272 0.3157005 0.2956569 )<br>
20 Si tau( 20) = ( 0.2956569 0.6943153 0.6943272 )<br>
21 Si tau( 21) = ( 0.6943153 0.6943272 0.2956570 )<br>
22 Si tau( 22) = ( 0.3157005 0.2956570 0.6943272 )<br>
23 Si tau( 23) = ( 0.2956570 0.3157005 0.6943153 )<br>
24 Si tau( 24) = ( 0.6943272 0.6943153 0.3157005 )<br>
<br>
<br>
<br>
F?lix Musil<br>
Doctoral Assistant - Ph.D Student<br>
<br>
EPFL STI IMX COSMO<br>
LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING<br>
Institute of Materials Science and Engineering<br>
MXG 319<br>
Station 12<br>
CH-1015 Lausanne<br>
Switzerland<br>
<br>
E-mail: <a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a><br>
<a href="http://cosmo.epfl.ch/" rel="noreferrer" target="_blank">http://cosmo.epfl.ch/</a><br>
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Message: 7<br>
Date: Fri, 15 Sep 2017 21:18:17 +0300<br>
From: H?seyin Yasin Uzunok <<a href="mailto:hyuzunok@sakarya.edu.tr">hyuzunok@sakarya.edu.tr</a>><br>
Subject: [Pw_forum] Tetrahedron and alpha2f.x problem<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAKjr0S+J+Dz59QXiD4760x_<wbr>X20vmWzxSD_=<a href="mailto:yOs%2BB_DSq-aSt5A@mail.gmail.com">yOs+B_DSq-aSt5A@<wbr>mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE community,<br>
<br>
I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory<br>
for Aluminum. At first in the phonon calculation, it gave an error. So I<br>
recompiled it as suggested in this link;<br>
<br>
<a href="http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html" rel="noreferrer" target="_blank">http://qe-forge.org/pipermail/<wbr>pw_forum/2017-April/112600.<wbr>html</a><br>
<br>
With this, I can able to do phonon and electron phonon calculations with<br>
tetrahedron occupation. But I could not able to run alpha2f.x execution. I<br>
follow the suggestions and I found this entry;<br>
<br>
<a href="http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html" rel="noreferrer" target="_blank">http://qe-forge.org/pipermail/<wbr>pw_forum/2017-April/112604.<wbr>html</a><br>
<br>
I took the files in the links and tried to recompile the PHonon. (By the<br>
way, In the "Makefile" there is an UtilXlib that normally noy included. ?<br>
have found it at the internet but it was no use.) I have compiled the<br>
alpha2f.x and tried the tetre_example again. I have an error massage as<br>
follow;<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
task # 0<br>
from phq_readin : error # 1<br>
reading inputph namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
<br>
Is this error caused by the phq_readin.f90 or is it about my executable<br>
file? Thanks in advance.<br>
--<br>
------------------------------<wbr>-----------------------------<br>
<br>
<br>
<br>
*Ar?. G?r. H. Y. UZUNOK*<br>
<br>
<br>
*Sakarya ?niversitesi Fizik B?l?m?*<br>
*Tel:+90 264 2956192*<br>
<br>
*Gsm: +90 554 7300135*----------------------<wbr>----------------------------<br>
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<br>
Message: 8<br>
Date: Fri, 15 Sep 2017 21:31:51 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Subject: Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate<br>
misunderstood<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAPMgbCs3oa%2BqtAPD2sSkRrEtL5FiWrTg-jOmS9DohbT_mRe5NA@mail.gmail.com">CAPMgbCs3oa+<wbr>qtAPD2sSkRrEtL5FiWrTg-<wbr>jOmS9DohbT_mRe5NA@mail.gmail.<wbr>com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
If I remember correctly Wyckoff positions for fcc crystals are in simple<br>
cubic axis (the so-called "conventional" unit cell), while the atom you are<br>
looking at in the output is in crystal axis of the fcc cell. If you look at<br>
the same atom in cartesian axis:<br>
1 Si tau( 1) = ( -0.6943213 0.4949861 0.5050079 )<br>
it has the same x,y,z positions as the input one, displaced by (1.5, 0.0,<br>
0.5)<br>
<br>
Paolo<br>
<br>
On Fri, Sep 15, 2017 at 6:52 PM, Musil F?lix <<a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a>> wrote:<br>
<br>
> Dear QE developers,<br>
><br>
> I am running the following input file and the resulting output has changed<br>
> the non equivalent scaled atomic coordinates (see highlighted in yellow). I<br>
> compared with space group 224 with ibrav=1 and these scaled coordinates do<br>
> match. Is there a reason for this particular behavior ?<br>
><br>
> Please find attached an input file to reproduce this behavior.<br>
><br>
> Cheers,<br>
><br>
> Felix Musil<br>
><br>
> QE INPUT:<br>
><br>
> &CONTROL<br>
> calculation = "scf"<br>
> outdir = "./out/"<br>
> prefix = "qe"<br>
> pseudo_dir = "/scratch/musil/run_qe/pseudo/<wbr>SSSP_acc_PBE/"<br>
> restart_mode = "from_scratch"<br>
> verbosity = "high"<br>
> wf_collect = .false.<br>
> /<br>
> &SYSTEM<br>
> ecutrho = 40.00000<br>
> ecutwfc = 10.00000<br>
> ibrav = 2<br>
> nat = 1<br>
> nbnd = 57<br>
> ntyp = 1<br>
> occupations = "smearing"<br>
> smearing = "cold"<br>
> degauss = 0.010000<br>
> space_group = 202<br>
> A = 11.740480817708141<br>
> /<br>
> &ELECTRONS<br>
> conv_thr = 0.10000000<br>
> /<br>
> ATOMIC_SPECIES<br>
> Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS crystal_sg<br>
> Si 0.80567873 0.49498614 0.00500792<br>
><br>
> QE OUTPUT:<br>
><br>
> Program PWSCF v.6.1 (svn rev. 13369) starts on 15Sep2017 at 18:33: 4<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.<wbr>org</a>",<br>
> in publications or presentations arising from this work. More details<br>
> at<br>
> <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a><br>
><br>
> Parallel version (MPI), running on 8 processors<br>
> R & G space division: proc/nbgrp/npool/nimage = 8<br>
> Reading input from /scratch/musil/data/check_<br>
> input_errors/sg_202-f_0-0/<a href="http://qe.in" rel="noreferrer" target="_blank">qe.<wbr>in</a><br>
> .<br>
> .<br>
> .<br>
><br>
> celldm(1)= 22.186293 celldm(2)= 0.000000 celldm(3)= 0.000000<br>
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
><br>
> crystal axes: (cart. coord. in units of alat)<br>
> a(1) = ( -0.500000 0.000000 0.500000 )<br>
> a(2) = ( 0.000000 0.500000 0.500000 )<br>
> a(3) = ( -0.500000 0.500000 0.000000 )<br>
><br>
> .<br>
> .<br>
> .<br>
><br>
> Crystallographic axes<br>
><br>
> site n. atom positions (cryst. coord.)<br>
> 1 Si tau( 1) = ( 0.7043430 0.3056728 0.6842995 )<br>
> 2 Si tau( 2) = ( 0.3056728 0.7043430 0.3056847 )<br>
> 3 Si tau( 3) = ( 0.3056847 0.6842995 0.3056728 )<br>
> 4 Si tau( 4) = ( 0.6842995 0.3056847 0.7043430 )<br>
> 5 Si tau( 5) = ( 0.6842995 0.3056728 0.3056847 )<br>
> 6 Si tau( 6) = ( 0.3056847 0.7043431 0.6842995 )<br>
> 7 Si tau( 7) = ( 0.3056728 0.6842995 0.7043431 )<br>
> 8 Si tau( 8) = ( 0.7043431 0.3056847 0.3056728 )<br>
> 9 Si tau( 9) = ( 0.3056847 0.3056728 0.7043430 )<br>
> 10 Si tau( 10) = ( 0.6842995 0.7043430 0.3056728 )<br>
> 11 Si tau( 11) = ( 0.7043430 0.6842995 0.3056847 )<br>
> 12 Si tau( 12) = ( 0.3056728 0.3056847 0.6842995 )<br>
> 13 Si tau( 13) = ( 0.2956570 0.6943272 0.3157005 )<br>
> 14 Si tau( 14) = ( 0.6943272 0.2956570 0.6943153 )<br>
> 15 Si tau( 15) = ( 0.6943153 0.3157005 0.6943272 )<br>
> 16 Si tau( 16) = ( 0.3157005 0.6943153 0.2956570 )<br>
> 17 Si tau( 17) = ( 0.3157005 0.6943272 0.6943153 )<br>
> 18 Si tau( 18) = ( 0.6943153 0.2956569 0.3157005 )<br>
> 19 Si tau( 19) = ( 0.6943272 0.3157005 0.2956569 )<br>
> 20 Si tau( 20) = ( 0.2956569 0.6943153 0.6943272 )<br>
> 21 Si tau( 21) = ( 0.6943153 0.6943272 0.2956570 )<br>
> 22 Si tau( 22) = ( 0.3157005 0.2956570 0.6943272 )<br>
> 23 Si tau( 23) = ( 0.2956570 0.3157005 0.6943153 )<br>
> 24 Si tau( 24) = ( 0.6943272 0.6943153 0.3157005 )<br>
><br>
><br>
><br>
> F?lix Musil<br>
> Doctoral Assistant - Ph.D Student<br>
><br>
> EPFL STI IMX COSMO<br>
> LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING<br>
> Institute of Materials Science and Engineering<br>
> MXG 319<br>
> Station 12<br>
> CH-1015 Lausanne<br>
> Switzerland<br>
><br>
> E-mail: <a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a><br>
> <a href="http://cosmo.epfl.ch/" rel="noreferrer" target="_blank">http://cosmo.epfl.ch/</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>
<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>
------------------------------<br>
<br>
Message: 9<br>
Date: Fri, 15 Sep 2017 20:22:04 +0000<br>
From: Musil F?lix <<a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a>><br>
Subject: Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate<br>
misunderstood<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1505499710106.22800@epfl.ch">1505499710106.22800@epfl.ch</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Paolo,<br>
<br>
<br>
I am not sure to understand. The documentation on ibrav=2 shows the following cell convention:<br>
<br>
2 cubic F (fcc)<br>
v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)<br>
<br>
which corresponds to a fcc primitive cell and the position input that I provide corresponds to this cell.<br>
How could the position input be in simple cubic while the cell input is a primitive cell ?<br>
Thanks for your prompt reply.<br>
<br>
Cheers,<br>
<br>
Felix<br>
<br>
<br>
<br>
<br>
F?lix Musil<br>
Doctoral Assistant - Ph.D Student<br>
<br>
EPFL STI IMX COSMO<br>
LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING<br>
Institute of Materials Science and Engineering<br>
MXG 319<br>
Station 12<br>
CH-1015 Lausanne<br>
Switzerland<br>
<br>
E-mail: <a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a><br>
<a href="http://cosmo.epfl.ch/" rel="noreferrer" target="_blank">http://cosmo.epfl.ch/</a><br>
______________________________<wbr>__<br>
De : <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>> de la part de Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
Envoy? : vendredi 15 septembre 2017 21:31<br>
? : PWSCF Forum<br>
Objet : Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate misunderstood<br>
<br>
If I remember correctly Wyckoff positions for fcc crystals are in simple cubic axis (the so-called "conventional" unit cell), while the atom you are looking at in the output is in crystal axis of the fcc cell. If you look at the same atom in cartesian axis:<br>
1 Si tau( 1) = ( -0.6943213 0.4949861 0.5050079 )<br>
it has the same x,y,z positions as the input one, displaced by (1.5, 0.0, 0.5)<br>
<br>
Paolo<br>
<br>
On Fri, Sep 15, 2017 at 6:52 PM, Musil F?lix <<a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a><mailto:<a href="mailto:felix.musil@epfl.ch">fe<wbr>lix.musil@epfl.ch</a>>> wrote:<br>
Dear QE developers,<br>
<br>
I am running the following input file and the resulting output has changed the non equivalent scaled atomic coordinates (see highlighted in yellow). I compared with space group 224 with ibrav=1 and these scaled coordinates do match. Is there a reason for this particular behavior ?<br>
<br>
Please find attached an input file to reproduce this behavior.<br>
<br>
Cheers,<br>
<br>
Felix Musil<br>
<br>
QE INPUT:<br>
<br>
&CONTROL<br>
calculation = "scf"<br>
outdir = "./out/"<br>
prefix = "qe"<br>
pseudo_dir = "/scratch/musil/run_qe/pseudo/<wbr>SSSP_acc_PBE/"<br>
restart_mode = "from_scratch"<br>
verbosity = "high"<br>
wf_collect = .false.<br>
/<br>
&SYSTEM<br>
ecutrho = 40.00000<br>
ecutwfc = 10.00000<br>
ibrav = 2<br>
nat = 1<br>
nbnd = 57<br>
ntyp = 1<br>
occupations = "smearing"<br>
smearing = "cold"<br>
degauss = 0.010000<br>
space_group = 202<br>
A = 11.740480817708141<br>
/<br>
&ELECTRONS<br>
conv_thr = 0.10000000<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal_sg<br>
Si 0.80567873 0.49498614 0.00500792<br>
<br>
QE OUTPUT:<br>
<br>
Program PWSCF v.6.1 (svn rev. 13369) starts on 15Sep2017 at 18:33: 4<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.<wbr>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.<wbr>org/quote</a><br>
<br>
Parallel version (MPI), running on 8 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 8<br>
Reading input from /scratch/musil/data/check_<wbr>input_errors/sg_202-f_0-0/<a href="http://qe.in" rel="noreferrer" target="_blank">qe.<wbr>in</a><<a href="http://qe.in" rel="noreferrer" target="_blank">http://qe.in</a>><br>
.<br>
.<br>
.<br>
<br>
celldm(1)= 22.186293 celldm(2)= 0.000000 celldm(3)= 0.000000<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
<br>
crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( -0.500000 0.000000 0.500000 )<br>
a(2) = ( 0.000000 0.500000 0.500000 )<br>
a(3) = ( -0.500000 0.500000 0.000000 )<br>
<br>
.<br>
.<br>
.<br>
<br>
Crystallographic axes<br>
<br>
site n. atom positions (cryst. coord.)<br>
1 Si tau( 1) = ( 0.7043430 0.3056728 0.6842995 )<br>
2 Si tau( 2) = ( 0.3056728 0.7043430 0.3056847 )<br>
3 Si tau( 3) = ( 0.3056847 0.6842995 0.3056728 )<br>
4 Si tau( 4) = ( 0.6842995 0.3056847 0.7043430 )<br>
5 Si tau( 5) = ( 0.6842995 0.3056728 0.3056847 )<br>
6 Si tau( 6) = ( 0.3056847 0.7043431 0.6842995 )<br>
7 Si tau( 7) = ( 0.3056728 0.6842995 0.7043431 )<br>
8 Si tau( 8) = ( 0.7043431 0.3056847 0.3056728 )<br>
9 Si tau( 9) = ( 0.3056847 0.3056728 0.7043430 )<br>
10 Si tau( 10) = ( 0.6842995 0.7043430 0.3056728 )<br>
11 Si tau( 11) = ( 0.7043430 0.6842995 0.3056847 )<br>
12 Si tau( 12) = ( 0.3056728 0.3056847 0.6842995 )<br>
13 Si tau( 13) = ( 0.2956570 0.6943272 0.3157005 )<br>
14 Si tau( 14) = ( 0.6943272 0.2956570 0.6943153 )<br>
15 Si tau( 15) = ( 0.6943153 0.3157005 0.6943272 )<br>
16 Si tau( 16) = ( 0.3157005 0.6943153 0.2956570 )<br>
17 Si tau( 17) = ( 0.3157005 0.6943272 0.6943153 )<br>
18 Si tau( 18) = ( 0.6943153 0.2956569 0.3157005 )<br>
19 Si tau( 19) = ( 0.6943272 0.3157005 0.2956569 )<br>
20 Si tau( 20) = ( 0.2956569 0.6943153 0.6943272 )<br>
21 Si tau( 21) = ( 0.6943153 0.6943272 0.2956570 )<br>
22 Si tau( 22) = ( 0.3157005 0.2956570 0.6943272 )<br>
23 Si tau( 23) = ( 0.2956570 0.3157005 0.6943153 )<br>
24 Si tau( 24) = ( 0.6943272 0.6943153 0.3157005 )<br>
<br>
<br>
<br>
F?lix Musil<br>
Doctoral Assistant - Ph.D Student<br>
<br>
EPFL STI IMX COSMO<br>
LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING<br>
Institute of Materials Science and Engineering<br>
MXG 319<br>
Station 12<br>
CH-1015 Lausanne<br>
Switzerland<br>
<br>
E-mail: <a href="mailto:felix.musil@epfl.ch">felix.musil@epfl.ch</a><mailto:<a href="mailto:felix.musil@epfl.ch">fel<wbr>ix.musil@epfl.ch</a>><br>
<a href="http://cosmo.epfl.ch/" rel="noreferrer" target="_blank">http://cosmo.epfl.ch/</a><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_<wbr>forum@pwscf.org</a>><br>
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<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>
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Message: 10<br>
Date: Sat, 16 Sep 2017 10:23:59 +0530<br>
From: Phanikumar Pentyala <<a href="mailto:phani12.chem@gmail.com">phani12.chem@gmail.com</a>><br>
Subject: [Pw_forum] Convergence with and without U parameter<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOgLYHF7_-=<a href="mailto:Bo6zSLUTj7Yqn3_q43yP_3V9TqiXHxWpNaHZYQA@mail.gmail.com">Bo6zSLUTj7Yqn3_<wbr>q43yP_3V9TqiXHxWpNaHZYQA@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi QE community,<br>
<br>
I am working on improving properties of doped metal oxides. Currently doing<br>
relaxation calculations for CeO2. I am facing a problem when relaxation<br>
calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*),<br>
calculation stopped *without any ERROR or CRASH message*. But when I am<br>
trying without HUBBARD parameter of 'Ce', calculation achieving<br>
convergence. Another interesting thing I observed from previous posts, When<br>
I tried with *U=1eV* (low values of HUBBARD), calculation achieving<br>
convergence. Can you please say what will be the reason for this behaviour?<br>
and Is there anywhere I am using wrong parameters in the input file? (Here<br>
I am attaching my input file for the reference)<br>
<br>
<br>
Thanks in advance<br>
<br>
<br>
<br>
Regards<br>
<br>
Phanikumar<br>
Research Scholar<br>
IIT Kharagpur, Kharagpur<br>
West Bengal, India.<br>
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Message: 11<br>
Date: Sat, 16 Sep 2017 14:13:28 +0900<br>
From: "Mitsuaki Kawamura" <<a href="mailto:mkawamura@issp.u-tokyo.ac.jp">mkawamura@issp.u-tokyo.ac.jp</a>><br>
Subject: Re: [Pw_forum] Tetrahedron and alpha2f.x problem<br>
To: "'PWSCF Forum'" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <007601d32eaa$88399730$<wbr>98acc590$@<a href="http://issp.u-tokyo.ac.jp" rel="noreferrer" target="_blank">issp.u-tokyo.ac.jp</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
Dear Dr. UZUNOK<br>
<br>
Hello,<br>
<br>
I am sorry, the input-file format of alpha2f.x program was modified and the script for the example does not work correctly.<br>
The correct run_example script is included in the developing version of QE. It is available here:<br>
<br>
<a href="https://github.com/QEF/q-e/blob/master/PHonon/examples/tetra_example/run_example" rel="noreferrer" target="_blank">https://github.com/QEF/q-e/<wbr>blob/master/PHonon/examples/<wbr>tetra_example/run_example</a><br>
<br>
I am sorry for the inconvenience.<br>
<br>
Best regards,<br>
Mitsuaki Kawamura<br>
<br>
--<br>
------------------------------<wbr>------------------------<br>
Dr. Mitsuaki Kawamura<br>
Software Advancement Team<br>
Supercomputer Section<br>
Materials Design and Characterization Laboratory<br>
The Institute for Solid State Physics, Kashiwa, Japan<br>
e-mail : <a href="mailto:mkawamura@issp.u-tokyo.ac.jp">mkawamura@issp.u-tokyo.ac.jp</a><br>
------------------------------<wbr>------------------------<br>
<br>
From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@<wbr>pwscf.org</a>] On Behalf Of Huseyin Yasin Uzunok<br>
Sent: Saturday, September 16, 2017 3:18 AM<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Subject: [Pw_forum] Tetrahedron and alpha2f.x problem<br>
<br>
Dear QE community,<br>
<br>
I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory for Aluminum. At first in the phonon calculation, it gave an error. So I recompiled it as suggested in this link;<br>
<br>
<a href="http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html" rel="noreferrer" target="_blank">http://qe-forge.org/pipermail/<wbr>pw_forum/2017-April/112600.<wbr>html</a><br>
<br>
With this, I can able to do phonon and electron phonon calculations with tetrahedron occupation. But I could not able to run alpha2f.x execution. I follow the suggestions and I found this entry;<br>
<br>
<br>
<a href="http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html" rel="noreferrer" target="_blank">http://qe-forge.org/pipermail/<wbr>pw_forum/2017-April/112604.<wbr>html</a><br>
<br>
I took the files in the links and tried to recompile the PHonon. (By the way, In the "Makefile" there is an UtilXlib that normally noy included. ? have found it at the internet but it was no use.) I have compiled the alpha2f.x and tried the tetre_example again. I have an error massage as follow;<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
task # 0<br>
from phq_readin : error # 1<br>
reading inputph namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
<br>
Is this error caused by the phq_readin.f90 or is it about my executable file? Thanks in advance.<br>
--<br>
------------------------------<wbr>-----------------------------<br>
Ar?. G?r. H. Y. UZUNOK<br>
Sakarya ?niversitesi Fizik B?l?m?<br>
Tel:+90 264 2956192<br>
Gsm: +90 554 7300135<br>
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<br>
<br>
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<br>
Message: 12<br>
Date: Sat, 16 Sep 2017 09:00:31 +0200<br>
From: Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>><br>
Subject: Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate<br>
misunderstood<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:1505545231.29580.20.camel@ijs.si">1505545231.29580.20.camel@<wbr>ijs.si</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Fri, 2017-09-15 at 20:22 +0000, Musil F?lix wrote:<br>
> Dear Paolo,<br>
><br>
> I am not sure to understand. The documentation on ibrav=2 shows the<br>
> following cell convention:<br>
> 2??????????cubic F (fcc)<br>
> ??????v1 = (a/2)(-1,0,1),??v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)<br>
><br>
> which corresponds to a fcc primitive cell and the position input that<br>
> I provide corresponds to this cell.?<br>
> How could the position input be in simple cubic while the cell input<br>
> is a primitive cell ?<br>
<br>
I haven't really follow this thread, but from the above I guess the<br>
problem arises from two possible sets of crystal coordinates for fcc,<br>
i.e. one pertaining to cubic conventional cell and the other to<br>
primitive fcc cell. That is, the conventional cell vectors are:<br>
<br>
V1=(a,0,0)<br>
V2=(0,b,0)<br>
V3=(0,0,c)<br>
<br>
whereas the primitive fcc cell vectors are the one that you stated<br>
above. The "problem" now arises, because the specs of Wyckoff positions<br>
in the input are expressed with respect to conventional V1,V2,V3<br>
vectors, whereas pw.x prints the crystal coordinates with respect to<br>
primitive v1,v2,v3 vectors in the output.<br>
<br>
Best regards,?<br>
Tone Kokalj<br>
--<br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia?<br>
(tel: +386-1-477-3523 // fax: +386-1-251-9385)<br>
<br>
<br>
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Message: 13<br>
Date: Sat, 16 Sep 2017 15:34:59 +0800<br>
From: balabi <<a href="mailto:balabi@qq.com">balabi@qq.com</a>><br>
Subject: [Pw_forum] why k point parallelization -npool is so slow?<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:7AC89A03-BC59-4EDA-A369-00D10F7A201B@qq.com">7AC89A03-BC59-4EDA-A369-<wbr>00D10F7A201B@qq.com</a>>+<wbr>5DA987323F2BCEDE<br>
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Message: 14<br>
Date: Sat, 16 Sep 2017 16:55:52 +0800<br>
From: balabi <<a href="mailto:balabi@qq.com">balabi@qq.com</a>><br>
Subject: [Pw_forum] ph.x nimage parallelization gives several blank<br>
output files<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:C1027DD2-0289-4368-BF4E-D69219ED5A74@qq.com">C1027DD2-0289-4368-BF4E-<wbr>D69219ED5A74@qq.com</a>>+<wbr>F6E7AB1EDA687EBE<br>
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Message: 15<br>
Date: Sat, 16 Sep 2017 11:54:03 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.<wbr>fr</a>><br>
Subject: Re: [Pw_forum] Convergence with and without U parameter<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:b8115f09-3009-10b1-4a81-3dbc154fb4ef@impmc.upmc.fr">b8115f09-3009-10b1-4a81-<wbr>3dbc154fb4ef@impmc.upmc.fr</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On 16/09/17 06:53, Phanikumar Pentyala wrote:<br>
> Hi QE community,<br>
><br>
> I am working on improving properties of doped metal oxides. Currently<br>
> doing relaxation calculations for CeO2. I am facing a problem when<br>
> relaxation calculation with HUBBARD parameter for 'Ce' (took from<br>
> literature *U=5eV*), calculation stopped *without any ERROR or CRASH<br>
> message*.<br>
<br>
Dear Phanikumar,<br>
there is always some error message, either from pw.x, from mpi or from<br>
the operating system. Maybe you did not see, if you are running in a<br>
computing cluster, ask the administrator for help on how to find out<br>
what's going on.<br>
<br>
A few more comments about your input:<br>
1. you have disabled symmetry, is there any specific reason to do so?<br>
You system seems to be a unit cel with all the atoms moved around a bit,<br>
does the unit cell work?<br>
2. you are not using spin polarization, I'm not sure it makes sense to<br>
do lda+U in this case<br>
3. your cutoff of 40Ry is likely 3 or 4 times too small for FHI<br>
norm-conserving pseudopotential of Oxygen and Cerium<br>
4. the values of U from literature are to be taken with care, because<br>
they are system dependent and pseudo-potential dependent.<br>
<br>
kind regards<br>
<br>
<br>
> But when I am trying without HUBBARD parameter of 'Ce', calculation<br>
> achieving convergence. Another interesting thing I observed from<br>
> previous posts, When I tried with *U=1eV* (low values of HUBBARD),<br>
> calculation achieving convergence. Can you please say what will be the<br>
> reason for this behaviour? and Is there anywhere I am using wrong<br>
> parameters in the input file? (Here I am attaching my input file for<br>
> the reference)<br>
><br>
><br>
> Thanks in advance<br>
><br>
><br>
><br>
> Regards<br>
><br>
> Phanikumar<br>
> Research Scholar<br>
> IIT Kharagpur, Kharagpur<br>
> West Bengal, India.<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>
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/~paulatto/" 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>
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