[Pw_forum] conversion of case.dyn.xml file to case.dyn file
dear users I did the phonon calculation with SOC for AB2 type system, after we do ph.x calculation , we do q2r.x calculation where it writes case.fc.xml file which contains 2nd order force constant. can you suggest me, how can I get case.fc.xml file into case.fc format as we get, when we do this calculation without incorporating SOC(spin-orbit coupling)? thanks in advance Best Wishes Vineet Kumar Pandey IISER PUNE, INDIA PINCODE-411008 Phone: +91 8853094275 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] different energy with two different processor
hello QE users I am using QE-6.1 to do the hybrid functional calculation with gaupbe functional. I performed SCF calculation for attached input file on 1 processor and 56 processor and I am getting different energy. can anybody help me to get out of it? I am giving my input file here . thanks in advance Vineet Kumar Pandey IISER PUNE, INDIA PINCODE-411008 Phone: +91 8853094275 ml-pbi2-scf-ecutfock-160-q1X1X1.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
dear users how can we calculate the weight of phonon inequivalent q wave vectors what we've got in output of ph.x executable ? Vineet Kumar Pandey IISER PUNE, INDIA PINCODE-411008 Phone: +91 8853094275 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] (no subject)
dear sir, when we do average.x, we get charge per unit surface, I want to know unit of charge , I mean it's in electronic unit or coulomb. and sir I multiplied it by area. it's coming half of the charge in comparison with what it should be. thank you Vineet Kumar Pandey IISER PUNE, INDIA PINCODE-411008 Phone: +91 8853094275 On Tue, Jul 4, 2017 at 2:49 PM, Thomas Brumme wrote: > Dear Vineet Kumar, > > if you average the charge over a surface you'll get the charge per unit > surface. Integrating this will give you the total charge per unit surface... > > I think the output of average.x is just this... Thus, you'll need to > multiply by the xy-area of your unit cell... > > Regards > > Thomas > > On 07/04/17 11:08, VineetKumar Pandey wrote: > > I am trying to calculate charge density(rho) as a function of z axis. > what I did by using pp.x and then average.x. but when I am integrating > rho(z) with respect to z. I am not getting the total charge, that I have > in my system. can anybody help me to get out of it? actually, my system is > PbI2. and it has 18 e- in a unit cell. > Vineet Kumar Pandey > IISER PUNE, INDIA > PINCODE-411008 > > Phone: +91 8853094275 > > > > ___ > Pw_forum mailing > listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > > -- > Dr. rer. nat. Thomas Brumme > Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry > Leipzig University > Phillipp-Rosenthal-Strasse 31 > 04103 Leipzig > > Tel: +49 (0)341 97 36456 > > email: thomas.bru...@uni-leipzig.de > > > ___ > 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
[Pw_forum] (no subject)
I am trying to calculate charge density(rho) as a function of z axis. what I did by using pp.x and then average.x. but when I am integrating rho(z) with respect to z. I am not getting the total charge, that I have in my system. can anybody help me to get out of it? actually, my system is PbI2. and it has 18 e- in a unit cell. Vineet Kumar Pandey IISER PUNE, INDIA PINCODE-411008 Phone: +91 8853094275 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] a question about BORN Effective charges
Thank you sir On 26 Apr 2017 1:41 p.m., "Paolo Giannozzi" wrote: There is a bug, likely in the dF/dE calculation, when pseudopotentials have nonlinear core corrections Paolo On Sat, Apr 22, 2017 at 7:33 PM, VineetKumar Pandey wrote: > sir I performed phonon calculation for monolayer PbI2 . but I am getting > born effective charges calculated by two ways (one is dF/dE and other is > dPdu) , are quite different . i am sending you my input files . > > > > Effective charges (d Force / dE) in cartesian axis > >atom 1 I > Ex ( -2.219840.00.0 ) > Ey (0.0 -2.219840.0 ) > Ez (0.00.0 -0.36016 ) >atom 2 Pb > Ex (3.727480.00.0 ) > Ey (0.03.727480.0 ) > Ez (0.00.00.57697 ) >atom 3 I > Ex ( -1.936780.00.0 ) > Ey (0.0 -1.936780.0 ) > Ez (0.00.0 -0.36018 ) > > Effective charges (d P / du) in cartesian axis > >atom 1 I > Px ( -1.997480.00.0 ) > Py (0.0 -1.997480.0 ) > Pz (0.00.0 -0.30196 ) >atom 2 Pb > Px (3.992230.00.0 ) > Py (0.03.992230.0 ) > Pz (0.00.00.60413 ) >atom 3 I > Px ( -1.997410.00.0 ) > Py (0.0 -1.997410.0 ) > Pz (0.00.0 -0.30197 ) > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ 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] a question about BORN Effective charges
thanks for your reply, I have used qe-5.4.0 and qe-6.0 both. but these are different, and calculation is parallelly executed . is there any other way to calculate born effective charges ? suggest me sir , thanks On Sun, Apr 23, 2017 at 8:25 PM, Paolo Giannozzi wrote: > On Sat, Apr 22, 2017 at 7:33 PM, VineetKumar Pandey > wrote: > > sir I performed phonon calculation for monolayer PbI2 > > QE version? serial or parallel execution? it is important to know how > you obtained your results. > > > but I am getting born effective charges calculated by two ways > > (one is dF/dE and other is dP/du) > > the dP/du results look ok (the two I atoms have almost the same > values, effective charges sum to almost 0), the dF/dE results don't. > There might be a problem in this specific case. > > Paolo > > > > > > > Effective charges (d Force / dE) in cartesian axis > > > >atom 1 I > > Ex ( -2.219840.00.0 ) > > Ey (0.0 -2.219840.0 ) > > Ez (0.00.0 -0.36016 ) > >atom 2 Pb > > Ex (3.727480.00.0 ) > > Ey (0.03.727480.0 ) > > Ez (0.00.00.57697 ) > >atom 3 I > > Ex ( -1.936780.00.0 ) > > Ey (0.0 -1.936780.0 ) > > Ez (0.00.0 -0.36018 ) > > > > Effective charges (d P / du) in cartesian axis > > > >atom 1 I > > Px ( -1.997480.00.0 ) > > Py (0.0 -1.997480.0 ) > > Pz (0.00.0 -0.30196 ) > >atom 2 Pb > > Px (3.992230.00.0 ) > > Py (0.03.992230.0 ) > > Pz (0.00.00.60413 ) > >atom 3 I > > Px ( -1.997410.00.0 ) > > Py (0.0 -1.997410.0 ) > > Pz (0.00.0 -0.30197 ) > > > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > ___ > 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
[Pw_forum] a question about BORN Effective charges
sir I performed phonon calculation for monolayer PbI2 . but I am getting born effective charges calculated by two ways (one is dF/dE and other is dPdu) , are quite different . i am sending you my input files . Effective charges (d Force / dE) in cartesian axis atom 1 I Ex ( -2.219840.00.0 ) Ey (0.0 -2.219840.0 ) Ez (0.00.0 -0.36016 ) atom 2 Pb Ex (3.727480.00.0 ) Ey (0.03.727480.0 ) Ez (0.00.00.57697 ) atom 3 I Ex ( -1.936780.00.0 ) Ey (0.0 -1.936780.0 ) Ez (0.00.0 -0.36018 ) Effective charges (d P / du) in cartesian axis atom 1 I Px ( -1.997480.00.0 ) Py (0.0 -1.997480.0 ) Pz (0.00.0 -0.30196 ) atom 2 Pb Px (3.992230.00.0 ) Py (0.03.992230.0 ) Pz (0.00.00.60413 ) atom 3 I Px ( -1.997410.00.0 ) Py (0.0 -1.997410.0 ) Pz (0.00.0 -0.30197 ) ph.in Description: Binary data ml-pbi2-scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] different born effective charges
sir thanks for your reply, I did the calculation with different k points also. but they are coming again quite different. On Wed, Apr 5, 2017 at 9:22 PM, VineetKumar Pandey < vineetkumar.pan...@students.iiserpune.ac.in> wrote: > > > Sir I just want to know whether,what I have got , is right or not > Because in Ey , it is quite different . > > > > > On 5 Apr 2017 5:57 p.m., "Lorenzo Paulatto" fr> wrote: > > On Wednesday, 5 April 2017 12:45:05 CEST VineetKumar Pandey wrote: > > in the output file of ph.x executable, there is given effective charges > > calculated by different methods (1. through force per unit electric > field, > > 2. through polarisation per unit cell ). and both are different. which > one > > is reasonably good? > > One is as good as the other, if you need more precision you have to > increase > the convergence parameters, more likely the k-points and the cutoff. > > kind regards > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/4é16 Boîte courrier 115, > 4 place Jussieu 75252 Paris Cédex 05 > > ___ > 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] different born effective charges
Sir I just want to know whether,what I have got , is right or not Because in Ey , it is quite different . On 5 Apr 2017 5:57 p.m., "Lorenzo Paulatto" wrote: On Wednesday, 5 April 2017 12:45:05 CEST VineetKumar Pandey wrote: > in the output file of ph.x executable, there is given effective charges > calculated by different methods (1. through force per unit electric field, > 2. through polarisation per unit cell ). and both are different. which one > is reasonably good? One is as good as the other, if you need more precision you have to increase the convergence parameters, more likely the k-points and the cutoff. kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 ___ 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
[Pw_forum] different born effective charges
in the output file of ph.x executable, there is given effective charges calculated by different methods (1. through force per unit electric field, 2. through polarisation per unit cell ). and both are different. which one is reasonably good? Effective charges (d Force / dE) in cartesian axis atom 1 Cd Ex (3.961150.02292 -0.01695 ) Ey (0.324443.813530.00947 ) Ez (0.048980.001110.58030 ) atom 2 I Ex ( -1.956310.00202 -0.00053 ) Ey (0.24237 -2.15621 -0.01983 ) Ez (0.04027 -0.00240 -0.35984 ) atom 3 I Ex ( -2.00331 -0.024990.01617 ) Ey (0.21596 -2.107820.00910 ) Ez (0.042650.00146 -0.35983 ) Effective charges (d P / du) in cartesian axis atom 1 Cd Px (3.960200.02291 -0.01604 ) Py (0.022913.986320.00926 ) Pz ( -0.001840.001080.60842 ) atom 2 I Px ( -1.959830.00203 -0.00031 ) Py (0.00216 -2.01825 -0.01912 ) Pz ( -0.00011 -0.00226 -0.30355 ) atom 3 I Px ( -2.00682 -0.025000.01640 ) Py ( -0.02510 -1.971120.00982 ) Pz (0.001920.00127 -0.30355 ) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] (no subject)
sorry i forgot to give my files . they are here On Tue, Apr 4, 2017 at 3:29 PM, VineetKumar Pandey < vineetkumar.pan...@students.iiserpune.ac.in> wrote: > dear users , I am using third order software to generate 3rd order force > constant . where I am getting an error "ValueError: operands could not be > broadcast together with shapes (3,27) (3,189) (3,27) " . can anyone help me > to get out of it . my system is CdI2 . and my supercell is 3X3X1 . and i am > considering three nearest neighbour interaction. here I am giving my files. > also I am not getting why it is generating only 156 supercells ? Reply me . > thanks in advance > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ml-cdi2-scf.in Description: Binary data cdi2-supercell3X3.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
dear users , I am using third order software to generate 3rd order force constant . where I am getting an error "ValueError: operands could not be broadcast together with shapes (3,27) (3,189) (3,27) " . can anyone help me to get out of it . my system is CdI2 . and my supercell is 3X3X1 . and i am considering three nearest neighbour interaction. here I am giving my files. also I am not getting why it is generating only 156 supercells ? Reply me . thanks in advance ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] how to include non local functional for van der waal correction
which flags should i add in my input file if i have to do some calculation like band structure using vdw with some non local functional ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
