Dear Matteo I follow? your link and is useful for me, but when I want to study a? nonmagnetic material like Tio2 ,how do I change the format of pos_file.? for NiO it is in tutorial ,but NiO is antiferromagnetic and in pos_nio.r16 you add a switch 1,-1 and 0 in front of atomic type. but for TiO2, it is nonmagnetic. How can I define the differnet type? thanks a lot
Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 --- On Thu, 7/30/09, Matteo Cococcioni <matteo at umn.edu> wrote: From: Matteo Cococcioni <[email protected]> Subject: Re: [Pw_forum] occupation To: "PWSCF Forum" <pw_forum at pwscf.org> Date: Thursday, July 30, 2009, 11:18 AM the new tutorial on the calculation of U can be downloaded from this webpage: http://www.quantum-espresso.org/wiki/index.php/QESB09#First_week Matteo Cococcioni wrote: > Dear Ali, > > on the wiki page of quantum-espresso you should be able to find a new > tutorial on the calculation of U. Please download it > and run the scripts in there following the instructions. > > > > ali kazempour wrote: >??? >> Dear all >> >> From Linear response calculation ,I get for TiO2 bulk U=5.73, But when >> I double the unit cell in z direction and again compute U ,I get three >> different value for Ti atoms.(U=5.63,5.46,5.70). >> >>? ??? > > what are these three values? I assume they are what you get with > supercells of three different sizes. is this correct? if it is the only > strange thing is that the intermediate value is lower than the other > two. otherwise you got pretty nice convergence of U which is what you > want to achieve. Is there any particular reason (apart computational > cost) why you only enlarge the cell in z direction? > >??? >> Why these values are not same . what is the main reason? Does it in >> numerical variation errors? >> ANother question: >> When we perturb D level by alpha, it give rise to change in d >> occupancy . Is it correct that if we impose negative alpha , the >> occupation becomes less than initial state .? >> >>? ??? > > no. positive alpha -- > decrease in total n. but you need to look at the > right n.... > >??? >> for Ti isolated atom for apha=0.1? tr[ns(na)] after first-iteration >> equal to the 0.002 and at the end of calculation is 2.327 while we >> know that for Ti,? tr[ns(na)] =2.000. Does it seems to be correct.? >> >>? ? ? Number of iteration with fixed ns =? 0 >>? ? ? Starting ns and Hubbard U : >>? enter write_ns >> U( 1) =? 0.0000 >> alpha( 1) =? 0.1000 >> atom? 1???Tr[ns(na)]=???2.0000000 >> atom? 1? spin? 1 >> eigenvalues:? 0.4000000 0.4000000 0.4000000 0.4000000 0.4000000 >>? eigenvectors >>? 1???1.0000000? 0.0000000? 0.0000000? 0.0000000? 0.0000000 >>? 2???0.0000000? 1.0000000? 0.0000000? 0.0000000? 0.0000000 >>? 3???0.0000000? 0.0000000? 1.0000000? 0.0000000? 0.0000000 >>? 4???0.0000000? 0.0000000? 0.0000000? 1.0000000? 0.0000000 >>? 5???0.0000000? 0.0000000? 0.0000000? 0.0000000? 1.0000000 >>? occupations >>? 0.400? 0.000? 0.000? 0.000? 0.000 >>? 0.000? 0.400? 0.000? 0.000? 0.000 >>? 0.000? 0.000? 0.400? 0.000? 0.000 >>? 0.000? 0.000? 0.000? 0.400? 0.000 >>? 0.000? 0.000? 0.000? 0.000? 0.400 >> atom? 1? spin? 2 >> eigenvalues:? 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 >>? eigenvectors >>? 1???1.0000000? 0.0000000? 0.0000000? 0.0000000? 0.0000000 >>? 2???0.0000000? 1.0000000? 0.0000000? 0.0000000? 0.0000000 >>? 3???0.0000000? 0.0000000? 1.0000000? 0.0000000? 0.0000000 >>? 4???0.0000000? 0.0000000? 0.0000000? 1.0000000? 0.0000000 >>? 5???0.0000000? 0.0000000? 0.0000000? 0.0000000? 1.0000000 >>? occupations >>? 0.000? 0.000? 0.000? 0.000? 0.000 >>? 0.000? 0.000? 0.000? 0.000? 0.000 >>? 0.000? 0.000? 0.000? 0.000? 0.000 >>? 0.000? 0.000? 0.000? 0.000? 0.000 >>? 0.000? 0.000? 0.000? 0.000? 0.000 >> nsum =???2.0000000 >>? exit write_ns >> >>? ??? > > this is not the first iteration. this is what the initial guess of the > on-site occupations the code does to start the calculation > > >??? >>? Atomic wfc used for LDA+U Projector are NOT orthogonalized >>? ? ? Starting wfc are? ? 9 atomic +? ? 1 random wfc >> >>? ? ? total cpu time spent up to now is? ???13.34 secs >> >>? ? ? per-process dynamical memory:???326.3 Mb >> >>? ? ? Self-consistent Calculation >> >>? ? ? iteration #? 1? ???ecut=? ? 45.00 Ry? ???beta=0.70 >>? ? ? CG style diagonalization >>? ? ? c_bands:? 3 eigenvalues not converged >>? ? ? c_bands:? 2 eigenvalues not converged >>? ? ? ethr =? 1.00E-12,? avg # of iterations = 40.4 >>? enter write_ns >> U( 1) =? 0.0000 >> alpha( 1) =? 0.1000 >> atom? 1???Tr[ns(na)]=???0.0021401 >> atom? 1? spin? 1 >> eigenvalues:? 0.0000001 0.0000001 0.0000001 0.0009883 0.0009883 >>? eigenvectors >>? 1???0.0000000 -0.8803392 -0.4743427? 0.0000000? 0.0013927 >>? 2???0.0000000 -0.4743432? 0.8803400? 0.0000000 -0.0000040 >>? 3???0.0000000? 0.0012242? 0.0006642? 0.0000000? 0.9999990 >>? 4? -0.8886820? 0.0000000? 0.0000000 -0.4585240? 0.0000000 >>? 5???0.4585240? 0.0000000? 0.0000000 -0.8886820? 0.0000000 >>? occupations >>? 0.001? 0.000? 0.000? 0.000? 0.000 >>? 0.000? 0.000? 0.000? 0.000? 0.000 >>? 0.000? 0.000? 0.000? 0.000? 0.000 >>? 0.000? 0.000? 0.000? 0.001? 0.000 >>? 0.000? 0.000? 0.000? 0.000? 0.000 >> >>? ??? > > this is the first iteration! the problem is, in my opinion, that you > didn't start this calculation from wfc and potential saved from the scf > unperturbed run, but from scratch (that's why the code has to make the > initial guess for the n). > > regards, > > Matteo >??? >> ---------------------------------- and end of the file is >> : >>? ? ? End of self-consistent calculation >>? enter write_ns >> U( 1) =? 0.0000 >> alpha( 1) =? 0.1000 >> atom? 1???Tr[ns(na)]=???2.3270531 >> atom? 1? spin? 1 >> eigenvalues:? 0.1574294 0.1574294 0.1574294 0.9273825 0.9273825 >>? eigenvectors >>? 1???0.0000000 -0.4359030 -0.7986559? 0.0000000? 0.4148945 >>? 2???0.0000000? 0.7269732 -0.0406891? 0.0000000? 0.6854592 >>? 3???0.0000000 -0.5305643? 0.6004109? 0.0000000? 0.5983379 >>? 4? -0.9258933? 0.0000000? 0.0000000 -0.3777851? 0.0000000 >>? 5???0.3777851? 0.0000000? 0.0000000 -0.9258933? 0.0000000 >>? occupations >>? 0.927? 0.000? 0.000? 0.000? 0.000 >>? 0.000? 0.157? 0.000? 0.000? 0.000 >>? 0.000? 0.000? 0.157? 0.000? 0.000 >>? 0.000? 0.000? 0.000? 0.927? 0.000 >>? 0.000? 0.000? 0.000? 0.000? 0.157 >> >> >> Ali Kazempour >> Physics department, Isfahan University of Technology >> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 >> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >>??? >>? ??? > > >??? -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056? ? Fax +1 612 626 7246 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090802/1eb4b10d/attachment-0001.htm
