Re: [Pw_forum] Backward compatibility issue on elph matrix elements between QE 4.0.3 and 5.1.2
Dear Paolo, Thank you for your reply. The elphmat internal variable should not be a werewolf as it represent **2, a variable that directly enters physicals quantities like the zero-point renormalization. Following your advice I could narrowed it down so far between revision 5000 and 5300 (see below). Best, Samuel QE 4.0.3 q = (0.0 0.3 0.0 elphmat(:,:,:)**2 0.1192375 elphmat(:,:,:)**2 0.9861288 elphmat(:,:,:)**2 1.354492 elphmat(:,:,:)**2 0.3075966 espresso-r5000 q = (0.0 0.3 0.0 elphmat(:,:,:)**2 0.1192375 elphmat(:,:,:)**2 0.9861288 elphmat(:,:,:)**2 1.354492 elphmat(:,:,:)**2 0.3075966 espresso-r5300 q = (0.0 0.3 0.0 elphmat(:,:,:)**2 0.1192376 elphmat(:,:,:)**2 0.9861288 elphmat(:,:,:)**2 1.348592 elphmat(:,:,:)**2 0.3134981 espresso-r5667 q = (0.0 0.3 0.0 elphmat(:,:,:)**2 0.1192375 elphmat(:,:,:)**2 0.9861288 elphmat(:,:,:)**2 1.348592 elphmat(:,:,:)**2 0.3134981 espresso-r7654 q = (0.0 0.3 0.0 elphmat(:,:,:)**2 0.1192375 elphmat(:,:,:)**2 0.9861287 elphmat(:,:,:)**2 1.348593 elphmat(:,:,:)**2 0.3134982 QE 5.1.2 q = (0.0 0.3 0.0 ) elphmat(:,:,:)**2 0.1192376 elphmat(:,:,:)**2 0.9861287 elphmat(:,:,:)**2 1.348592 elphmat(:,:,:)**2 0.3134981 2015-06-27 16:30 GMT+01:00 Paolo Giannozzi: > You should first of all verify whether the quantity you print depends upon > the specific choice of irreps/degeneracies/phases of wavefunctions/phases > of the moon. If you are really sure that the quantity you print should not > vary across versions, a safe but slow way to figure out what happened when > and maybe why is to start from a svn version close to 4.0.3 and go up until > something happens. > > Paolo > > On Fri, Jun 26, 2015 at 8:23 PM, Samuel Poncé > wrote: > >> Dear developers of QE, >> >> I noticed a backward compatibility issue on the electron-phonon matrix >> element between QE 4.0.3 and 5.1.2. >> >> I was wondering if it was a bug and if not, what was the reason. >> >> I added the following line in the two versions of the code in >> PHonon/PH/elphon.f90 >> >> if (ik==215) then >> >> write(*,*)'elphmat(:,:,:)**2',SUM((REAL(REAL(elphmat(:,:,:**2)+SUM((REAL(AIMAG(elphmat(:,:,:**2) >> >> This should be a physically relevant quantity that should not change >> between version (the order of the mode changed but it is not an issue). >> >> Test: >> 6x6x6 q-grid same pseudo, tol and inputs parameters >> >> There is 16 irr q-points: >> >> ( 16q-points): >>N xq(1) xq(2) xq(3) >>1 0.0 0.0 0.0 >>2 -0.16667 0.16667 -0.16667 >>3 -0.3 0.3 -0.3 >>4 0.5 -0.5 0.5 >>5 0.0 0.3 0.0 >>6 -0.16667 0.5 -0.16667 >>7 0.7 -0.3 0.7 >>8 0.5 -0.16667 0.5 >>9 0.3 0.0 0.3 >> 10 0.0 0.7 0.0 >> 11 0.8 -0.16667 0.8 >> 12 0.7 -0.0 0.7 >> 13 0.0 -1.0 0.0 >> 14 0.7 -0.3 1.0 >> 15 0.5 -0.16667 0.8 >> 16 -0.3 -1.0 0.0 >> >> All the elphmat**2 are the same (up to 4 digits) for 13 of the 16 >> q-points. For example >> >> QE 5.1.2 q = ( -0.16667 0.16667 -0.16667 ) >> elphmat(:,:,:)**2 0.5446267 >> elphmat(:,:,:)**2 0.5446253 >> elphmat(:,:,:)**2 0.9506719 >> elphmat(:,:,:)**2 0.9506719 >> >> freq (1) = 9.137536 [THz] = 304.795384 [cm-1] >> freq (2) = 9.137536 [THz] = 304.795384 [cm-1] >> freq (3) = 15.052865 [THz] = 502.109513 [cm-1] >> freq (4) = 39.653912 [THz] =1322.712114 [cm-1] >> freq (5) = 39.653912 [THz] =1322.712114 [cm-1] >> freq (6) = 40.741956 [THz] =1359.005377 [cm-1] >> >> QE 4.0.3 q = ( -0.16667 0.16667 -0.16667 ) >> elphmat(:,:,:)**2 0.5446267 >> elphmat(:,:,:)**2 0.9506719 >> elphmat(:,:,:)**2 0.5446266 >> elphmat(:,:,:)**2 0.9506719 >> >> omega( 1) = 9.137611 [THz] = 304.799915 [cm-1] >> omega( 2) = 9.137611 [THz] = 304.799915 [cm-1] >> omega( 3) = 15.052641 [THz] = 502.105399 [cm-1] >> omega( 4) = 39.653770 [THz] =1322.716173 [cm-1] >> omega( 5) = 39.653770 [THz] =1322.716173 [cm-1] >> omega( 6) = 40.741800 [THz] =1359.009209 [cm-1] >> >> >> But the three irr-q* 5, 10* and *16* are NOT the same: >> QE 5.1.2 q = (0.0 0.3
Re: [Pw_forum] what origin of difference in obtained energy from Dmol3 and ESPRESSO?
Dear Ehsan targholi, In general no: You should have exactly the same pseudo potential for both. Then there could still remain other potential, numerical sources for differences (treatment of the evaluation of exchange-correlation, basis set, ...), but those would be much smaller. Thus, most likely there is no way to compare directly, unless you know how to generate specific pseudo potentials for Dmol3 (or even more miraculously, that it would read the pseudo potentials in the UPF format). Another note is maybe in place here, the localised basis sets usually depend on the pseudo potential used (if any, namely in all-electron treatment the potential is and remains -Z/r); in the case of plane wave basis it is sufficient to change the cut-off energy, in case needed to achieve good convergence with respect to the basis set. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Sun, 28 Jun 2015, ehsan targholi wrote: thanks a lot for your proper answer. my notion of your answer is that if i change the all-electron trearment to pseudo potential treatment in Dmol3, it give the same energy with ESPRESSO. is it true? best regards On Sun, Jun 28, 2015 at 3:28 PM, Ari P Seitsonenwrote: Dear Ehsan targholi, Keyword here is "pseudo potential" (QE), versus (probably) all-electron calculation in Dmol3. In practise one is almost always interested in energy differences between different systems but the same approach, and thus total energies never appear there. Greetings from Montrouge, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=* =- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Sun, 28 Jun 2015, ehsan targholi wrote: hi to every one Dear all i have a serious problem. when i performed the attached input calculation with ESPRESSO, i gave the total energy equal to -71.43856899 Ry that is very different with output of Dmol3 software that gave the total energy equal to -210.165297Ha ( -420.330 594 Rydberg [Ry]). the same calculation input has been used for both software. I am quite confused. best regard Ehsan targholi ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] what origin of difference in obtained energy from Dmol3 and ESPRESSO?
thanks a lot for your proper answer. my notion of your answer is that if i change the all-electron trearment to pseudo potential treatment in Dmol3, it give the same energy with ESPRESSO. is it true? best regards On Sun, Jun 28, 2015 at 3:28 PM, Ari P Seitsonenwrote: > > Dear Ehsan targholi, > > Keyword here is "pseudo potential" (QE), versus (probably) all-electron > calculation in Dmol3. In practise one is almost always interested in energy > differences between different systems but the same approach, and thus total > energies never appear there. > > Greetings from Montrouge, > >apsi > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 > > > > On Sun, 28 Jun 2015, ehsan targholi wrote: > > hi to every one >> Dear all >> i have a serious problem. when i performed the attached input calculation >> with ESPRESSO, i gave the total energy equal to -71.43856899 Ry that is >> very >> different with output of Dmol3 software that gave the total energy equal >> to >> -210.165297Ha ( -420.330 594 Rydberg [Ry]). >> the same calculation input has been used for both software. >> I am quite confused. >> >> >> best regard >> Ehsan targholi >> > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] what origin of difference in obtained energy from Dmol3 and ESPRESSO?
Dear Ehsan targholi, Keyword here is "pseudo potential" (QE), versus (probably) all-electron calculation in Dmol3. In practise one is almost always interested in energy differences between different systems but the same approach, and thus total energies never appear there. Greetings from Montrouge, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Sun, 28 Jun 2015, ehsan targholi wrote: hi to every one Dear all i have a serious problem. when i performed the attached input calculation with ESPRESSO, i gave the total energy equal to -71.43856899 Ry that is very different with output of Dmol3 software that gave the total energy equal to -210.165297Ha ( -420.330 594 Rydberg [Ry]). the same calculation input has been used for both software. I am quite confused. best regard Ehsan targholi ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] meaning of Lowdin charges with non-collinear magnetizations
Dear everyone, I'm doing a non-collinear magnetization calculation(non spin-orbit). I wanted to know the magnetic moment on each atom, thus I performed the Lowdin charge calculation with projwfc.x. The code gives the the results of "polarization", "spin up", "spin down", and "total charge". I want to ask what is the physical meaning of the "polarization" under this non-collinear condition? I noticed its value is somehow close to the absolute value of the magnetization of each atom along the z axis(which is printed out every iteration, I read it is calculated from the charge integration inside a given volume, please correct me if I'm wrong), is that what it means? The z axis component of the magnetic moment rather than the total magnetic moment? or something else? Thank you for your precious time. -- Yi Wang Ph.D candidate at Nanjing University of Science and Technology ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Fully relativistic pseudopotentials type NORMCONS
Dear siham I think you can download from http://theossrv1.epfl.ch/Main/Pseudopotentials Best wishes -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong -- Original -- From: "siham siham"; Date: Sun, Jun 28, 2015 06:16 AM To: "pw_forum@pwscf.org" ; Subject: [Pw_forum] Fully relativistic pseudopotentials type NORMCONS Hi All I would like do use in my calculation a 'fully relativistic pseudopotentials type NORMCONS' for P atom but I don't find this type of pseudopotentials. if it exists the 'fully relativistic pseudopotentials type NORMCONS' for P atom I would like to send it to me. Thanks and regards,___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum