[Pw_forum] "STO Structure breaking - reg."
Dear Muthu V, Still your system is cubic, is this what you want? After the relaxation of the cell there are off-diagonal components in the stress tensor; this might hint at a phase transition into a different kind of cell, but it has not occurred duering your relaxation. There are no symmetries in this system, is it correct or have you switched them off? The output says number of electrons =25.00 Thus there would be an spin-unpaired electron (or more, if the multiplicity is higher), but you do not treat the spin. I don't know the structure of this crystal, but you might check once more that what you want to calculate has the correct geometry. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Sun, 9 Mar 2014, Muthu V wrote: > Dear All > > i thank Ari P Seitsonen, xirainbow, Paolo Giannozzi for your kind reply. > > i did same calculation with Ecut = 100Ry and 8x8x8 k-point mesh. but i got > the same result as previous.so my convergence test seems to be correct. > As Paolo mentioned i expanded 3 units in each direction i retrieved initial > structure with all atoms. but i have one confusion. > > Why i can't get initial structure with relaxed unit cell coordinates. ( one > reason might be duo to symmetry breaking in HSTO compared to STO) > > Attached is output file for vc-relax calculation with Ecut =100 and? K point > mesh = 8x8x8 > > Thank you > _ > > Muthu.V? > Project Fellow > School of Physics > > Madurai Kamaraj University , India > > __ > > >
[Pw_forum] choosing k-point in slab calculations
Dear David, If your structure is 2D and with some vacuum let say along Z, then you may be looking for bands in the XY plane which you have periodicity. So your automatic k-points should be look like: (kx ky 1) and for band structure you need to use manual k-vectors and span the XY plane along high symmetry points (more points, finer bands). And for the bands you got for the vacuum region I have no idea unless you attach your inputs as well. Best, Hadi. -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of David Foster Sent: 09 March 2014 19:19 To: pw_forum at pwscf.org Subject: [Pw_forum] choosing k-point in slab calculations Dear Users Suppose, we have constructed a metallic surface and a vacuum slab with some thickness. Normally, these super-cells have no symmetry. My main question is that how we should choose the k-point? Only in the surface or we can choose some points in the inner layers or even vacuum near to the surface? PS: I have calculated band structure for the plane parallel to the surface but in the middle point of the vacuum (far from the surface). I expected that I didn't get any band graphs; however, I got some. Can anybody tell me why? Regards David Foster Ph.D. Student of Chemistry ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] choosing k-point in slab calculations
Dear Users Suppose, we have constructed a metallic surface and a vacuum slab with some thickness. Normally, these super-cells have no symmetry. My main question is that how we should choose the k-point? Only in the surface or we can choose some points in the inner layers or even vacuum near to the surface? PS: I have calculated band structure for the plane parallel to the surface but in the middle point of the vacuum (far from the surface). I expected that I didn't get any band graphs; however, I got some. Can anybody tell me why? Regards David Foster Ph.D. Student of Chemistry
[Pw_forum] "STO Structure breaking - reg."
Dear All i thank Ari P Seitsonen, xirainbow, Paolo Giannozzi for your kind reply. i did same calculation with Ecut = 100Ry and 8x8x8 k-point mesh. but i got the same result as previous.so my convergence test seems to be correct. As Paolo mentioned i expanded 3 units in each direction i retrieved initial structure with all atoms. but i have one confusion. Why i can't get initial structure with relaxed unit cell coordinates. ( one reason might be duo to symmetry breaking in HSTO compared to STO) Attached is output file for vc-relax calculation with Ecut =100 and K point mesh = 8x8x8 Thank you *_* *Muthu.V Project FellowSchool of Physics Madurai Kamaraj University* *, India* *__* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140309/ef400c06/attachment.html -- next part -- A non-text attachment was scrubbed... Name: hsto.pw.out Type: application/octet-stream Size: 196706 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140309/ef400c06/attachment.obj
[Pw_forum] Problems with interrupted electron-phonon coupling calculation
I just thought I will restate my question, in case it wasn't clear last time. In the case of a phonon only calculation at a particular q point, it is possible to run the phonon calculation for different irreps separately and then copy the data-file.q.irr.xml files into a common place and then run the phonon calculation again after setting recover = .true., to obtain the dynamical matrix for that q point. This is essentially grid parallelization. I need do this for an electron-phonon calculation. Could someone help me with what output files that I have to copy from the runs on different irreps so that I can get the correct electron-phonon coupling results when I run all irreps together after setting recover = .true.? Thank you and I would really appreciate any help. Sridhar Graduate Student Purdue University On Fri, Mar 7, 2014 at 1:45 PM, Sridhar Sadasivam wrote: > I am using espresso 5.0.3. Thanks, > Sridhar > > > On Fri, Mar 7, 2014 at 1:30 PM, Paolo Giannozzi uniud.it>wrote: > >> Code version? P. >> >> On Thu, 2014-03-06 at 23:36 +0530, Sridhar Sadasivam wrote: >> > Hello, >> > >> > >> > I am working on an electron-phonon coupling calculation of a large >> > system (30 atoms). At each q-point I will have 30 x 3 = 90 irreducible >> > representations. This will take a lot of computer time and I expect >> > that my calculation will be interrupted (due to max wall time >> > limitations in the computing cluster I use). So I will need to restart >> > the calculation many times. >> > >> > >> > To test if everything runs fine, I tried to run an electron-phonon >> > coupling calculation on a simple 1 atom system. For a particular >> > q-point I had 2 irreducible representations and I interrupted my >> > calculation after the self-consistent calculation for the 1st >> > representation. I then restarted the calculation setting "recover >> > = .true.". The calculation starts with the 2nd representation and >> > seems to complete, but the electron-phonon linewidths are wrong, i.e., >> > the results don't match the results I get when I run without any >> > interruption. The phonon frequencies are correct in the interrupted >> > calculation but the electron-phonon results are not. For some reason, >> > restarting an interrupted ph.x calculation does not give the correct >> > results for electron-phonon coupling. >> > >> > >> > Does anyone know how I can resolve this issue? This is crucial as I >> > will not be able to run the large system (30 atoms) without having to >> > restart many times. >> > >> > >> > I would really appreciate if someone could help me out on this. Please >> > let me know if my question isn't clear and I can attach output files >> > as well. >> > Regards, >> > Sridhar >> > Purdue University, >> > USA >> > >> > >> > >> > >> > >> > >> > >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> -- >> Paolo Giannozzi, Dept. Chemistry, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140309/63f72d17/attachment.html
[Pw_forum] QE + EPW
Hi Jelena, I had no problem with mpif90/ifort version 14.0.2 20140120. How is your make.sys? Alexandra On 08/03/2014 15:18, Filipe Camargo Dalmatti Alves Lima wrote: > > > I would compare the make.sys file you had in the version 5.x and > 4.0.3. You might be able to figure out which flags are different and > maybe it can fix your problem. > > After changing the make.sys backup it and try to compile again. > Warning: Everytime you ran ./configure it will override the make.sys. > > Good luck, > > Filipe > > On Friday, March 7, 2014, yelena <javascript:_e(%7B%7D,'cvml','yelena at ipb.ac.rs');>> wrote: > > Dear everyone, > I'm trying to install EPW. EPW works with version 4.0.3 of QE, so I > decided to make separate install QE 4.0.3 for EPW and leave my current > 5.0.3 install for other calculations. > I'm aware you don't provide support for obsolete versions but I've > been > having problems with 4.0.3 installation and I was hoping someone could > help me. > After ./configure everything looks ok (paralel env. detected...) but > after make all I get > > > read_upf_v2.f90:437.16-34: > >ALLOCATE( upf%nn(upf%nwfc), upf%nn(upf%nwfc), & > 1 2 > Error: Allocate-object at (1) also appears at (2) > make[1]: *** [read_upf_v2.o] Error 1 > > > Is there any suggestion how could i fix it? > Best regards, > J. Pesic > PhD Student, Center for Solid State Physics and New Materials, > IPB, Serbia > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > _ > Filipe Camargo Dalmatti Alves Lima > PhD Student > University of S?o Paulo, Physics Institute, Materials Physics > Department, Nanomol Group, Brazil. > Phones:(11) 3091-6881 (USP) > (11) 97408-2755 (Vivo) > > > > > -- > _ > Filipe Camargo Dalmatti Alves Lima > PhD Student > University of S?o Paulo, Physics Institute, Materials Physics > Department, Nanomol Group, Brazil. > Phones:(11) 3091-6881 (USP) > (11) 97408-2755 (Vivo) > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Alexandra Carvalho (??? Research Fellow NUS Graphene Research Centre, Office S14-06-17 Singapore -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140309/6c62c0be/attachment.html
[Pw_forum] regarding charge density plot
Thanks for help. I will try. > Dear Himanshu, > >I don't know any direct way, hopefully some one else can help > directly. Otherwise modifying the source code of PP, at least the > value 5 of 'plot_num', producing STM images using the Tersoff-Hamann > method should be close to what you want: This does it from the Fermi > energy to the value of 'sample_bias', so modifying these limits inside the > code would probably not be that difficult. > > Greetings, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ >Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich >Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > On Sat, 8 Mar 2014, himanshu at iopb.res.in wrote: > >> Dear PWscf users, >> >> I have two questions. >> >> 1)Is there any possibility to calculate charge density in a selected >> energy window? >> >> Regards >> Himanshu >> I.O.P >> >> Is >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >>___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Constrained magnetic calculation
:06 PM, Sclauzero Gabriele < >> gabriele.sclauzero at mat.ethz.ch> wrote: >> >>> Dear Paresh, >>> >>> in my understanding you should start with a very small lambda value >>> (e.g. 0.1), make sure the calculation has converged (not always trivial), >>> then restart with a larger value. >>> It is important to tune the steps by which you increase lambda. >>> Increasing it by steps of 5 seems too much to me, I would suggest you to >>> try much smaller steps, say between 0.1 and 0.5. >>> >>> There are two reasons why the energy increases: the first is because you >>> are constraining your system out of its ground state, but that's exactly >>> what one would expect. The other is the contribution from the penalty >>> energy (E_constrain, it should be printed after each scf step), which is >>> used to impose the constraint. >>> An important thing is that this energy term is not physical and becomes >>> negligible once your system reaches the target state.Therefore one should >>> monitor this constraint energy, together with the constrained quantity, and >>> make sure it goes to zero at some point. >>> >>> Once lambda is large enough and you reached the targeted state, >>> E_constrain should be negligible w.r.t. the total energy and of the same >>> order of the estimated scf accuracy. From that point on, the energy should >>> not change if you further increase lambda, because your system fulfills >>> (almost) exactly the constraint, so that E_constrain should stay to a very >>> low value. >>> >>> HTH >>> >>> >>> GS >>> >> > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140309/97d4ea4e/attachment.html -- next part -- A non-text attachment was scrubbed... Name: With_U.pdf Type: application/pdf Size: 3283 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140309/97d4ea4e/attachment.pdf
