[QE-users] about the option "assume_isolated=2D"

units, the results with and without "assume_isolated=2D" are consistent. Best regards, Juliana Morbec -- Juliana Morbec, PhD Research Associate - Prof. Kratzer's group University of Duisburg-Essen, Germany https://jmmorbec.wordpress.com/ ___

[QE-users] about the option "assume_isolated=2D"

u for your time. Best regards, Juliana Morbec -- Juliana Morbec, PhD Research Associate - Prof. Kratzer's group University of Duisburg-Essen, Germany https://jmmorbec.wordpress.com/ ___ users mailing list users@lists.quantum-espresso.org https://lis

Re: [Pw_forum] U parameter for d and f simultaneously

> > On Sat, Oct 10, 2015 at 2:21 AM, Juliana Morbec <jmmor...@gmail.com> > wrote: > >> Dear All. >> >> I would like to know, please, whether it is possible to use DFT+U with U >> for d and f orbitals (for example, of Yb) simultaneously. >> >

[Pw_forum] U parameter for d and f simultaneously

Dear All. I would like to know, please, whether it is possible to use DFT+U with U for d and f orbitals (for example, of Yb) simultaneously. Thank you, Juliana Morbec Postdoc University of Chicago ___ Pw_forum mailing list Pw_forum@pwscf.org http

Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

p and dw > states is more strange. > > > stefano > > > On 03/10/2015 19:32, Juliana Morbec wrote: > > Dear Stefano. > > Thanks for your reply. > I am using wf_collect = .true. and the same number of processors for both > pw.x and projwfc.x calculations: >

Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

here species 1 and 2 are Ce atoms (Ce1 and Ce2). As the total_magnetization is equal to zero, I was expecting to obtain pdos-up = pdos-down. I don't understand what I am doing wrong. I really appreciate any help you can provide. Best wishes, Juliana Morbec On Sat, Oct 3, 2015 at 1:39 AM stefan

[Pw_forum] pdos-up different from pdos-down for AFM systems

Hello. I am computing pdos of AFM Ce2O3, and although I obtained total magnetic moment equal to zero, the pdos up is different from pdos down. Does anyone have any idea why this happens? I really appreciate any help. Best, Juliana Morbec Postdoc University of Chicago

[Pw_forum] vc-relax + hybrid functional

Dear All. I would like to know, please, if hybrid functionals (HSE or PBE0) are implemented in vc-relax calculations. Thank you, Juliana Morbec Postdoctoral Researcher Institute for Molecular Engineering The University of Chicago ___ Pw_forum mailing

Re: [Pw_forum] Error in routine pw_readfile: error opening xml data file

; Normal end with no convergence, stopped for cpu time > limit, stopped by user with EXIT file? > > P. > > On Wed, 2015-02-04 at 17:14 +, Juliana Morbec wrote: > > Dear All. > > > > > > I am trying to perform vc-relax calculations (with version 5.1.1), b

[Pw_forum] Error in routine pw_readfile: error opening xml data file

Dear All. I am trying to perform vc-relax calculations (with version 5.1.1), but when I try to restart the calculations I got the following error message: % Error in routine pw_readfile (1): error opening xml data file %

Re: [Pw_forum] vc-relax and error in routine davcio

action=TrackerItemEdit_item_id=113=0 > Unfortunately the ultimate solution is not straightforward, for reasons > explained in the last link > > Paolo > > On Fri, 2014-11-07 at 09:42 -0600, Juliana Morbec wrote: > > Dear All. > > > > > > I was performing

[Pw_forum] Error in routine read_rho_xml (1): dimensions do not match

the "final scf calculation at the relaxed structure". I will really appreciate any help in this issue on this. Best wishes, Juliana Morbec - Juliana M. Morbec, Ph.D. Postdoctoral Researcher Institute for Molecular Engineering, The University of Chicago On Tue, Oct 7, 2014 at

[Pw_forum] Error in routine read_rho_xml (1): dimensions do not match

e any help in this issue on this. Best wishes, Juliana Morbec - Juliana M. Morbec, Ph.D. Postdoctoral Researcher Institute for Molecular Engineering, The University of Chicago -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachment

[Pw_forum] band gap at Gamma point in primitive cell different from the band gap at Gamma point in conventional cell

, Juliana Morbec - Juliana M. Morbec, Ph.D. Postdoctoral Researcher Institute for Molecular Engineering, The University of Chicago -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141005/0ff23107/attachment.html

[Pw_forum] Constant energy surface

Dear All. I would like to know if it is possible to obtain the "constant energy surface" using Quantum Espresso. Best, Juliana - Juliana M. Morbec, Ph.D. Postdoctoral Researcher Institute for Molecular Engineering, The University of Chicago -- next part -- An HTML