Re: [Pw_forum] Hubbard for oxygen

Dear Giuseppe, Thank you very much for your help, I was really stuck. I have another question about the linear response approach, in fact I successfully got the liner behavior of alpha=f(dn) and alpha=f(dn0) on conventional cell, with a very good value of U with respect to the literature, now whe

Re: [Pw_forum] Magnetic moment values

Dear Cyrille & Paolo, Thank you for your help, Which one do I use and trust ? ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Hubbard for oxygen

Dear Mattioli,, Normally we apply an infinitesimal value of U with a finite one for alpha, do you mean that we do apply the converged value of U ( for example 2.5 ev for W from conventional cell ) in stead, and continue with standard procedure to determine the new U (U_out)?? -- Youssef

Re: [Pw_forum] How to select unit cell for optimization calculation?

(x+0.5) O(x+0.5) (1.75-x)(1.25-x) O(1-x) (1-x) (1-x) O(1.5-x) (x+0.75)(x+0.25) to be used with ibarv = 2 and ATOMIC_POSITIONS alat (not crystal) , I didn't test it in QE, please confirm if it works! Youssef Aharbil, Laboratory of Physic

Re: [Pw_forum] Convergence Problem for Ni111-3 layer system

Dear Massoud, If I was you, first thing I do is to minimize the electronic convergence threshold to 1.0D-9 Ry, the calculated forces are simply wrong (>10x scf Correction). ! conv_thr=1.0D-8 is ignored, QE took the default value of 1.0D-6 which isn't enough in your case. Youssef

Re: [Pw_forum] How to select unit cell for optimization calculation?

. & tprnfor = .true. , then you look after on the impact of ecutwfc upon force and stress tensor. By plotting your data, I suggest that ecutwfc threshold is laying between 50 to 150 Ry. On Fri, Jul 10, 2015 at 1:02 AM, max wrote: Dear Youssef and Giovanni, Thank you very much, I have doubt a

Re: [Pw_forum] How to select unit cell for optimization calculation?

with energy but as you noticed the decision using force is more easy. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco On Fri, Jul 10, 2015 at 10:15 PM, max wrote: Dear Youssef, I attach a pdf with result of my last calcula

[Pw_forum] Fwd: Final iteration often crashes after structure optimization

Dear Ronald, Strange behavior, it happens here (ggen.f90) : IF (ngm > ngm_g) CALL errore ('ggen', 'too many g-vectors', ngm) I am not QE developer, but firstly I suggest to lower ecutrho to 280 Ry and see!!! Youssef Aharbil, Laboratory of Physics and Chemistry

[Pw_forum] Existing USPPs for Potassium

Dear Eric, May be it was generated from an earlier ps library, Have a look on this page: http://people.sissa.it/~dalcorso/pslibrary_help.html Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco

[Pw_forum] magnetic anisotropy calculation using fully-relativistic PPs

mpare. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Application of LDA+U in phonon calculations.

ot; instead as longs as a=b=c. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Application of LDA+U in phonon calculations.

lat" instead as longs as a=b=c. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Non linear Uout=f( Uin) Self consistent Hubbard U determination

state ions and get linear behavior for Mo and non linear one for Ni (see attached graph). Thanks. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco ___ Pw_forum mailing list Pw_forum@pwsc

[Pw_forum] Possible Bugs in bands.x

point: 0.5000-0.5000 0.5000 x coordinate 6.1534 high-symmetry point: 0. 0. 0.7500 x coordinate 6.9034 high-symmetry point: 0. 0.8750-0.1250 x coordinate 8.1408 high-symmetry point: 0. 0.-1. x coordinate 9.3783 Youssef Aharbil, Laboratory of

[Pw_forum] Possible Bugs in bands.x

: 0.5000-0.5000 0.5000 x coordinate 6.1534 high-symmetry point: 0. 0. 0.7500 x coordinate 6.9034 high-symmetry point: 0. 0.8750-0.1250 x coordinate 8.1408 high-symmetry point: 0. 0.-1. x coordinate 9.3783 Youssef Aharbil, Laboratory of Physics and

[Pw_forum] PWgui installation Problem

Dear Muthu.V , Have tried : sudo apt-get install tcl8.5 iwidgets4 Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http

[Pw_forum] Compilation with intel compiler and MKL.

sure that the intel parallel studio wrapper is in your path (e.g. : source /opt/intel/bin/compilervars.sh intel64 ), this invoke all the needed environmental variables. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials

Re: [Pw_forum] Regarding polarisation from Berry phase

Dear Varadharajan , This paper clarifies a lot of the ambiguities associated with determining the spontaneous polarization. Particularly the discussion around Fig. 9. http://arxiv.org/abs/1202.1831 Best, Mostafa ___ Pw_forum mailing list Pw_forum@

Re: [Pw_forum] Regarding Absolute band-edges

Dear Vipul, This is an old problem in semiconductor physics. In summary you need 2 set of calculations. One for a surface (interface) and another one for bulk. Key papers to review are: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.35.8154 http://journals.aps.org/prl/abstract/10.1103/

[Pw_forum] Doubt in ibrav = 7

8.7415546126.8016594330.0 O 6.8016594331.7161013420.0 O 3.6559965228.7415546120.0 K_POINTS automatic 3 3 3 1 1 1 using QE 5.0.2 and xcrysden 1.5.53 Youssef Aharbil PhD Student Laboratory of Chemistry&Physics of material Morocco -

[Pw_forum] Detecting Magnetic ion

. the number of possibilities is very huge. Is there any hint or trick to accelerate that iterative process? Youssef Aharbil PhD Student Faculty of sciences ben msik Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo

[Pw_forum] Accelerating multiple calculations with same phase

after running the first cycle? can I capitalize something for my case? P.S. : Thanks in advance. Youssef Aharbil PhD Laboratory of Physics and Chemistry of Material Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] manypw.x

Dear Quantum espresso, What's the utility of the new program manypw.x?, I got a look in manypw.f90 but didn't find lot of explanation. Youssef Aharbil PhD Laboratory of Physics and Chemistry of Material Morocco ___ Pw_forum mailing lis

Re: [Pw_forum] Accelerating multiple calculations with same phase

This is a kind reminder. Can some one answer me please. -- Forwarded message -- From: Youssef Aharbil Date: 2014-11-15 20:44 GMT+00:00 Subject: Accelerating multiple calculations with same phase To: ‫Pw_forum@pwscf.org‬ Dear Quantum espresso users and developers, I am working

[Pw_forum] Negative starting charge for Zr USPP

FAQ, it says that one should worry if this negative charge is 0.001x no. of electrons, in the case of Zr it is about 0.002 x no. of electrons. Any suggestions on how to avoid this negative charge while retaining nonlinear core corrections. Thank you Mostafa Youssef Postdoctoral Associate MIT

[Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells

Dear all, I wonder whether applying finite homogeneous electric field in PWscf supports: (1) USPP (2) PAW PP (3) Non-orthorhombic cells Thank you, Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo

[Pw_forum] Magnetic moment values

constr:0. atom:9charge:5.2873magn:0.0670constr:0. atom: 10charge:5.2873magn:0.0670constr:0. Thank you in advance. Youssef Aharbil PhD Laboratory of Physics and Chemistry o

[Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells

>From the header of the file, bp_c_phase.f90, I can see that only USPP and NCPP > are supported when applying a homogeneous electric field in PWscf. But I >still could not resolve whether non-orthorhombic cells are supported. Any >hints are appreciated. Thank you, Mostafa

Re: [Pw_forum] Negative starting charge for Zr USPP

As an update for the issue of negative charge for Zr USPP; I tested few other PP's which include nonlinear core corrections. Out of many of these PP's, I found the one provided in the PSLIB to be free from the problem of negative charge. Mostafa Y

Re: [Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells

calculations running smoothly. I'm using the latest version of Q.E. , v.5.1.1. and below is the input file I used. (The PAW PP are from the PSLIB.) Thank you for your help! Mostafa Youssef MIT &CONTROL calculation = 'scf' , verbosity = 'high' ,

Re: [Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells

calculations running smoothly. I'm using the latest version of Q.E. , v.5.1.1. and below is the input file I used. (The PAW PP are from the PSLIB.) Thank you for your help! Mostafa Youssef MIT &CONTROL calculation = 'scf' , verbosity = 'high' , restart_mode

Re: [Pw_forum] Magnetic moment values

Dear All, This is a kind reminder about my question, especially I am waiting a response from the developers of the 5.1 version, what's the main difference the between printed magnetic moment from pw.x and the polarization recollted by projwfc.x? 2015-01-01 21:47 GMT+00:00 Youssef Ah

[Pw_forum] Question regarding Hubbard U

gen (eg: Al in presence of Fe in my case) , if not , should I take them in consideration on r.x input (position input file) Thank you in advance. Youssef Aharbil PhD Laboratory of Physics and Chemistry of Material Morocco ___ Pw_forum mailing l

[Pw_forum] Cesium Pseudo-potential with spin-orbit coupling effect

Hi Yuping, PSLIB has relativistic PP for Cs and Rb. http://theossrv1.epfl.ch/Main/Pseudopotentials Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Another question regarding

Dear QE community and Dear Dr Matteo, I have succedded to calculte the U parameters for some compounds including double perovskite. I've found for Ba2MgWO6 : U for W=2.65 ev and U for O =14ev Now I've apply this values to get the energy band gap and I found it 5ev while the experimental one is

[Pw_forum] Hubbard for oxygen

of electron only shared between Hubbard atoms and the oxygen. Thanks in advance. Youssef Aharbil Faculty of sciencs ben msik. Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Normconserving Full_Relativistic Pseudopotentials

Hi Valentina, There seem to be a set of “untested” norm conserving relativistic PP provided in pslib0.31 and 1.0. A ready to use compilation of these can be found here: http://theossrv1.epfl.ch/Main/Pseudopotentials Mostafa Youssef MIT

[Pw_forum] Normconserving Full_Relativistic Pseudopotentials

here http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse&frs_package_id=41 Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Hubbard for oxygen

2 does it mean it converged? Thank you so much for your help. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/lis

Re: [Pw_forum] Positions of Dopant in Supercell

example: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.115120 Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Problem With WC Pseudopotentials in "Relax" Process

Hi Mojtaba, Providing an input file could help in resolving the problem you have. Also performing few convergence tests on the cutoff for energy and charge density could help in getting fruitful results with the pseudopotential. Mostafa Youssef MIT

[Pw_forum] car parrinello md

)? 2-Is it 100% ab inition md? 3-Is there any gain in therms of accuracy or speed vs the conventinoanl vc-relax? 4-Can I use it on crystals? Thanks in advance. Youssef Aharbil, Laboratory of Physics and Chemistry of Materials Faculty of sciences Ben msik, Casablanca Morocco

[Pw_forum] Questions related to Co and Fe Pseudopotentials in pslib 1and 0.31

gence depending on the functional. Thank you in advance for reading and help! Mostafa Youssef MIT Fe_16e_pslib0.3.pdf Description: Fe_16e_pslib0.3.pdf ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Questions related to Co and Fe Pseudopotentials in pslib 1and 0.31

Thank you very much for your reply, Prof. Dal Corso. And of course many thanks for the development of the library! Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] PP Reconstruction

Dear Quantum espresso, Is there any way to reconstruct a pseupotential file based on other one (both new and old in upf format and for same xc and spicies of course) , My purpuse is to reuse the same potentials in order that make it gipaw compatible. Thanks in advance. Youssef Aharbil

Re: [Pw_forum] PPs for V and Cs

Hi Carlo Both pslib0.31 (http://theossrv1.epfl.ch/Main/Pseudopotentials) and pslib1.0.0 (http://qe-forge.org/gf/project/pslibrary/) have relativistic PP for those two elements. Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http

Re: [Pw_forum] Negative Polarization !!!

lue of the spontaneous polarization of the material. A favorite of mine which go over some of these difficulties is this paper: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.014113 Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwsc

[Pw_forum] Finite electric field (smearing , DFT+U, and total energy)

under pressure. (Of course with the implicit warning that the enthalpy inherits the uncertainty in the polarization quantum). Thank you, Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Finite electric field (smearing , DFT+U, and total energy)

Thank you very much for addressing my questions, Prof. Giannozzi ! I will keep the mailing list updated if I succeed in reasonably getting smearing work with finite electric fields. Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] HSE Si Lattice Parameter

Hi Galvin, Examining the energies and stresses you obtain from your calculations by the eye is not a very accurate way to obtain the lattice parameter that minimizes the energy and corresponds to a zero pressure. More accurate is to fit your results to an equation of state such as Birch-Murnagh

Re: [Pw_forum] Ion

-content/uploads/Doc/INPUT_PW.html#idp110032 Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] spin polarization

! Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] control strain calculations

Hi Imène, I guess the sopping criterion is press_conv_thr. http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp365664 Mostafa Youssef MIT <http://www.mail-archive.com/search?l=pw_forum@pwscf.org&q=from:%22Im%C3%A8ne+Ch%C3%A9ra%C3

Re: [Pw_forum] Is geometry optimization same to MD?

Hi Shaofeng, Relaxation will give you "a" structure but most likely it is not a representative structure. MD will give you a set of possibly meaningful and representative solvation structures. If you average over these meaningful structures, you can get useful information about the solvation

Re: [Pw_forum] control strain calculations

>if you can please give me more details about how to control the number of cell >relaxed , because it is the same with >different press-conv-thr . for example I want to relax only the c axis keeping >a and b fixes, by using cell-dofree='z' , >but I would give the number of c which i want to relax

Re: [Pw_forum] How to calculate charged system binding energy?

Dear Bahadir First, charged slabs are problematic because their total energy does not converge with respect to vacuum thickness. You can test on a simple model. However, there is a trick to go around this by inserting a dopant far a way from the critical reaction zone. For example suppose you

[QE-users] magnetism in hematite (alpha-Fe2O3)

ons in the conventional cell. Best Regards, Mostafa Youssef AUC - Egypt # Input file for the primitive cell &CONTROL calculation = 'vc-relax' , verbosity = 'high' , restart_mode = 'from_scratch' , prefix='fe2o3' , outdir='/data/mostafa/Fe2

Re: [QE-users] magnetism in hematite (alpha-Fe2O3)

Dear Yasser, Thank you for your response and suggestion. I agree that DFT+U would improve the electronic structure of Fe-oxides, but the problem I'm facing is more related to symmetry. But to confirm this, I did actually try a quick DFT+U calculation and I still have the same problem that some ox

Re: [QE-users] magnetism in hematite (alpha-Fe2O3)

Dear all, There was a mistake in transforming the magnetic ordering from the primitive cell to the conventional cell. I fixed this and the results of both calculations agree. For the benefit of any readers I'm posting here the correct spin order on the Fe ions in the conventional cell: Fe1 0.

Re: [Pw_forum] Can I obtain IR spectrum from CPMD trajectory in Quantum Espresso?

the authors of this paper implemented Wannier on the fly which I think is not available in Q.E. But the computational cost to re-track the trajectory and calculate MLWF should not be too expensive if one already affords the MD run. Mostafa Youssef MIT

Re: [Pw_forum] tot_charge flag with DFT+U calculations

possible (of course starting from some initial guess). Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] DFT+U calculatoopns

approximation with Parlinski et al interpolation. Please follow the instructions on PHONOPY website. Mostafa YOussef MIT P.S. Somehow I read the title of your thread as DFT+U cartoons ! ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org

Re: [Pw_forum] DFT+U calculations

Youssef MIT <http://www.mail-archive.com/search?l=pw_forum@pwscf.org&q=from:%22Muhammad+Adnan%22> ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] DFT+U calculations

U on TiO2 phonons. Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Serial vs. parallel runs of berry.in test case

Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Serial vs. parallel runs of berry.in test case

Thank you, Prof. Giannozzi. I tested one more time and found out that by removing tqr=.true. it works on 8 processors even with an FFT grid of 36x36x36. With tqr=.true. , the FFT grid has to be multiples of 8. Best Regards, Mostafa Youssef MIT

Re: [Pw_forum] Serial vs. parallel runs of berry.in test case

Thank you very much for fixing this, Prof. Giannozzi ! Best Regards, Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] nscf+lelfield -----> Wrong k-string? Error

calculations. The first at zero field but still with lelfield=.true., the second starts from the wave functions generated from the first but has the magnitude of the field you would like to apply. Please see example 10 in PW/examples. Mostafa Youssef MIT

Re: [Pw_forum] Question on pseudopotential

Hi Sridhar, Of course you can do this mix. Please have a look at: http://www.quantum-espresso.org/faq/pseudopotentials/#2.3 M. Y. MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Failed in tests and examples

Hi Fei Mao, Please post the error message in the file b3lyp-h2o.out. Apparently the test stopped when it encountered error message here. M. Y. MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Choice of Pseudopotential

Hi Elham, Testing Pseudopotentials and choosing optimal ones is a daunting task that needs some serious work. In addition to the valuable advice you quoted from Prof. de Gironcoli, I'd add that converging total energy will lead you to a very safe e_cut and rho_cut but probably one can afford a

Re: [Pw_forum] Failed in tests and examples

Dear Fei As the message indicates there is a problem in reading the norm conserving pseudopotential file. I think this may also be the reason why example01 did not work because it uses NC PP for Si. Try the attached version of the H and O PP used in the H2O test. The attached worked for me. Or

[Pw_forum] Force calculation time in relaxation under electric field

recommended possibility to reduce force calculation time? I attempted using Norm Conserving PP's but unfortunately I could not get the code pass the 1 ionic step because of the S matrix not being positive definite. I appreciate your thoughts on this. Regards, Mostafa Yousse

Re: [Pw_forum] Force calculation time in relaxation under electric field

Thank you for replying, Prof. Giannozzi. I'm using version 5.2.0, the system has 135 atoms of which 108 has U correction. I'm running it on 32 processors with 1 pool, a serial algorithm for Linear algebra to avoid "error in Cholesky decomposition", and 1 task group. I'm a bit surprised be

Re: [Pw_forum] Force calculation time in relaxation under electric field

The last time report I quoted is with Hubbard U and this in fact what I typically find in PWscf relaxation calculation. I will send you the two output files offline. Thank you very much for your help! Regards, Mostafa MIT ___ Pw_forum mailing list Pw_

Re: [Pw_forum] Temperature effect on band gap

Dear Reza, In addition to what Lorenzo suggested in relation to the accuracy of DFT in describing the band gap, there is a possibility that point defects can play a role in reducing the gap as the temperature increases. You might need to inspect the literature more to see how the observed re

Re: [Pw_forum] Finding the most stable structure

Dear Reza, Exploring the potential energy surface of glassy systems is not a trivial problem not to mention impurities in glassy systems. Depending on how deep you want to explore this, you may want to explore PLUMED package which is compatible with PWscf. http://www.plumed-code.org/ For som

[Pw_forum] Total potential under Berry phase electric field

w the non-periodicity of the scalar potential is avoided. Any thoughts or references are highly appreciated. Mostafa Youssef MIT MgO_poential.pdf Description: MgO_poential.pdf ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/lis

Re: [Pw_forum] Total potential under Berry phase electric field

This question is resolved. I understand a little better now that in small field regime one solves for polarized Bloch states and as such the charge density is indeed periodic. Mostafa ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mail

Re: [Pw_forum] DFT+U with static homogeneous finite electric field or Uniaxial tensile strain

Dear Yusuf, I'm not a developer but from my limited experience, I can tell that cell_dofree tag (the key to apply uniaxial strain) works well with DFT+U (With NC and USPP, I'm not sure about PAW). Finite electric field with DFT+U (NC and USPP) seems to work well too based on few tests I did

Re: [Pw_forum] total energy for charged defects in semiconductors

Dear Manhong, As far I know the incosistency of treating charged defects within PAW formalism discussed in PHYSICAL REVIEW B 89, 045116 (2014) has not been resolved in any pseudopotential code. I wish I can devote more time to study this paper more carefully. Regarding the second paper, P

Re: [Pw_forum] Band gap hybrid functionals

Dear Phil and all, Note that for a functional with exact exchange, the difference between ionization potential and electron affinity (I-A) is not the same as the Kohn-Sham single particle states gap. The consensus, as far as I know, is that I-A is more physical and relevant to comparison wit

Re: [Pw_forum] optimized Vanderbilt pseudos

Dear Stephan, The ONCV are norm conserving so 4*ecutwfc should be fine. Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] DOS Without 'Relax' ?

Dear Victor, I think there is nothing fundamentally wrong with calculating DOS from snapshots obtained from finite T MD. I also have seen this once in the literature from the work of Prof. A. Selloni group on TiO2/water interfaces somewhere around 2010. One could argue that even the single

Re: [Pw_forum] non-cubic dielectric tensor in a cubic crystal.

can help in clarifying this. Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Error in routine punch_band_2d (1): Problems with k points

Dear all, I am studying a double perovskite band structure under a trigonal crystal system (ibrav = 5), the Brillouin zone sampling has been performed using this path: K_POINTS tpiba_b 11 gG 25 L 25 B1 1 B 25 Z 25 gG 25 X 1 Q 25 F 25 P1 25 Z 1 L 25 P 1 all calculations run well, till the s

Re: [Pw_forum] Oxidation state for dopants in TiO2

vation was discussed in this article: http://www.nature.com/nature/journal/v453/n7196/full/nature07009.html (It is also fun and instructive to follow the debate that this paper raised in literature!) Best Regards, Mostafa Youssef MIT ___ Pw_forum ma

Re: [Pw_forum] Spin-Polarized NEB

Dear Giuseppe, The ethylene rotation example you mentioned is very interesting. I wonder if there is a reference you recommend that carefully analyzed this case with DFT or other quantum chemical approaches. Best Regards, Mostafa MIT ___ Pw_foru

Re: [Pw_forum] Spin-Polarized NEB

Thank you very much, Giuseppe ! Best Regards, Mostafa ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Ultrasoft or Norm conserinvg PP for Ce

Dear all, I wonder if there is a reasonably performing Ce PP, US or NC , with 12 valence electrons and non-linear core correction. Thank you, Mostafa MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Ultrasoft or Norm conserinvg PP for Ce

ckage. Best Regards, Mostafa MIT From: Mehmet Topsakal [mtops...@umn.edu] Sent: Thursday, March 10, 2016 3:58 PM To: PWSCF Forum; Mostafa Youssef Subject: Re: [Pw_forum] Ultrasoft or Norm conserinvg PP for Ce Dear Mostafa, Please find our PAW potentials for rare-

Re: [Pw_forum] vc-relax problem

Dear David, In principle, starting from a 2D material and applying vc_relax should end up with the 3D version of the material. That is in the graphene case you should end up with graphite upon complete convergence. I doubt that this simulation is your intention here. If you would like , inst

[Pw_forum] negative occupations in DFT+U for nonmagnetic semiconductor

e cell and the input file. Thank you, Mostafa Youssef MIT The matrices are: atom1 Tr[ns(na)] = 2.70769 eigenvalues: 0.142 0.177 0.182 0.417 0.436 eigenvectors: 0.675 0.000 0.000 0.325 0.000 0.000 0.000 0.500 0.000 0.500 0.000 0.000 0.500 0.000 0.500

Re: [Pw_forum] negative occupations in DFT+U for nonmagnetic semiconductor

Thank you for the clarification, Prof. de Gironcoli. I think I misinterpreted the meaning of the matrix elements. Best Regards, Mostafa ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Full k-points in Brillouin Zone (turning-off all symmetries)

Dear Lorenzo and Ryky, Just out of curiosity does nosym=.TRUE. already implies noinv=.TRUE. ? I thought the former is enough to turn off all kinds of symmetries. Thank you, Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http

Re: [Pw_forum] Full k-points in Brillouin Zone (turning-off all symmetries)

Thank you for clarification, Ryky! Best Regards, Mostafa MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

Dear han. Because "nat" means simply the number of lines to be input not the number of atoms generated via all of wyckoff sites. Youssef Aharbil. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] error in restarting pw.x

I think this thread is of such importance that it deserves to be part of the F.A.Q. section of the code. Optimal restart of pw.x to do relax or vc-relax calculations was always vague to me. Thanks a lot of clarification , Prof. Giannozzi ! Mostafa Youssef MIT

Re: [Pw_forum] Band gap value through charged supercell calculation

on the lattice parameters and supercells that the authors reported. In computing the K-S gap of a neutral cell I would use the tetrahedron method or fixed occupations (i.e no smearing) and a dense K-point mesh Regards, Mostafa Youssef MIT ___

Re: [Pw_forum] Band gap value through charged supercell calculation

Dear Evan and Layla, E(N+x) where x is a real number can be calculated using tot_charge: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6396048 The ionization potential is not well-defined in bulk as Layla described but the difference I-A is well-defined for bulk. I-A

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