[Pw_forum] Question about geometry relaxation

can contact me directly, but no guarantee that I will reply immediately. Bests, Eyvaz. ? --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow

[Pw_forum] PHONON error with elph=.true. and trans=.false.

As far as I know (may be obsolete info) "npool" was not implemented for electron-phonon calculations. Bests, Eyvaz. ? --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping Universit

[Pw_forum] the issues with density of state vs. energy plot

excluding principle.? ?? Bests, Eyvaz. ? --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, i

[Pw_forum] Wrong niter_ph (error in ph.x run)

that there is no niter_ph keyword in namelist. Bests, Eyvaz. ? --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel

[Pw_forum] ph.x cannot reach convergence within 100 steps

vaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at ya

[Pw_forum] QHA and monoclinic/orthorhombic structures

line is empty Then? 1000 is total step, 320.4 is the highest frequency in cm^{-1} and 0.3207 is the fequency step. Hope this helps. Any questions, please. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry

[Pw_forum] Input file for MgB2C2.

ohs...@yahoo.com.cn> To: pw_forum at pwscf.org Sent: Sunday, July 17, 2011 11:54 AM Subject: Re: [Pw_forum] Input file for MgB2C2. On 07/17/2011 02:38 PM, Eyvaz Isaev wrote: > >? > I want to construct the corresponding crystal structure information for >? > pwscf based on the abo

[Pw_forum] ph.x cannot reach convergence within 100 steps

> I was not sure whether this problem caused by empty-band number, so I > increase nbnd. ? You should increase nbnd if you see "too few bands" message? in *.ph.out file. Bests, Eyvaz. ? ? From: GAO Zhe <flux_ra...@163.com> To: Eyvaz Isa

[Pw_forum] Input file for MgB2C2.

Eyvaz. ? --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com From:

[Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?

calculations. Rev Mineral Geochem 71:39-57 Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Al

[Pw_forum] ph.x cannot reach convergence within 100 steps

t used alpha_mix(1) by default (0.7). Try it around 0.1. 3. Try changing nmix_ph (by default 4). 4. If this does not help change 'maxter=100' in phcom.f90 and recompile. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Che

[Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve

can use PlotPhon utility to plot phonon dispersion relations. Best regards, Eyvaz.? ? --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow

[Pw_forum] Back to the forum

Dear all, I would like to thank the forum members for some discussions of the QHA code and fixing the problems. Hopefully, I will be more active later. Best regards, Eyvaz. ? --- Prof. Eyvaz Isaev, Department of Physics

[Pw_forum] why K-X point of phonon dispersion is wrong?

ubject: Re: [Pw_forum] why K-X point of phonon dispersion is wrong? Dear Eyvaz Isaev: Hi,Thanks for your help.I will read these books you Recommended. And I want to ask that I use these k-points into ,and then the will auto-transform the k-point into Cartesian and units of 2*\pi/a,and

[Pw_forum] why K-X point of phonon dispersion is wrong?

Forum Sent: Wed, May 11, 2011 5:34:10 AM Subject: Re: [Pw_forum] why K-X point of phonon dispersion is wrong? Dear Eyvaz Isaev: Thank you for your advice.My k-point is chosen by Xcrysden.such as: G 0.00 0.00 0.00 K -0.75-0.375000-0.3750

[Pw_forum] why K-X point of phonon dispersion is wrong?

your affiliation. Bests, Eyvaz --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, i

[Pw_forum] LO-TO splitting in dynmat.x

to "O"? Bests, Eyvaz. ------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,

[Pw_forum] Problems about QHA

Dear Zafar, OK, I will contact you as soon as possible. Best regards, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State

[Pw_forum] LO-TO splitting in dynmat.x

any good solid state physics textbook or review paper Rev.Mod.Phys. 73, 515 (2001). It is clear that the effect is more pronounced for (polar) insulators (large band gap). Bests, Eyvaz. ------- Prof. Eyvaz Isaev, Depart

[Pw_forum] phonon dispersion

Hi, I suppose, the best way to plot phonons is PlotPhon utility in QE. What you need is IFC-matrix (*.fc file). See examples in /PlotPhon/Examples how to launch them. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics

[Pw_forum] Pseudo potentials for hybrid DFT

From: Paolo Giannozzi <giann...@democritos.it> To: PWSCF Forum Sent: Mon, April 18, 2011 6:36:42 PM Subject: Re: [Pw_forum] Pseudo potentials for hybrid DFT On Apr 18, 2011, at 18:25 , Eyvaz Isaev wrote: > Variable: input_dft > [...] > But as far as I remember this

[Pw_forum] Pseudo potentials for hybrid DFT

Dear Brend,

[Pw_forum] Prolems with tetrahedra method

dra method Thanks for your reply I have change the calculation='scf' but it still the same. why ? 2011/4/18 Eyvaz Isaev Well, you are wrong. k-points generated by kvecs_FS.x can not be used for scf calculation. They are designed for nscf calculations (to map the Fermi surface), giv

[Pw_forum] Prolems with tetrahedra method

com> To: PWSCF Forum Sent: Mon, April 18, 2011 3:12:26 PM Subject: Re: [Pw_forum] Prolems with tetrahedra method Dear Eyvaz Isaev This is the input file. calculation='scf' restart_mode='from_scratch', pseudo_dir = '/home1/ymqian/soft/pwscf/psudo', outdir='./scfx' prefi

[Pw_forum] Prolems with tetrahedra method

that the tetrehedra method can be used safely?. For total DOS calculations. Bests, Eyvaz. 2011/4/18 Eyvaz Isaev Hi, > > > > From: yumin qian > >1>I can not calculated projected density of state (PDOS) with projwfc.x . > >> f

[Pw_forum] Prolems with tetrahedra method

o calculate electron-phonon coupling coefficient, for isolated systems, etc., etc., Bests, Eyvaz. ------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Depa

[Pw_forum] how to get the Eigendisplacements by ph.x

Well, I was somewhat wrong. If you need eigendisplacements for q-points (from nq1*nq2*nq3 mesh in ph.in file) then just have look at *.dynN files. They contain both frequencies and eigendisplacements for these q-ponts. Eyvaz. From: Eyvaz Isaev <eyvaz

[Pw_forum] how to get the Eigendisplacements by ph.x

Eyvaz.. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, e

[Pw_forum] How to restart ph.x calculation?

-points. But I never used these keywords and not sure they will work if temporary files are lost. Please see /Doc/INPUT_PH.txt file. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM

[Pw_forum] The spin–orbit coupling

Hi, You can do that if generate a fully-relativistic pseudopotential using ld1.x code (or have it). Please provide your affiliation. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM

[Pw_forum] shift of energy

e http://www.matprop.ru/SiC_bandstr So, check carefully your input/output files. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow

[Pw_forum] about the degaussq in the calcualtion of phonon coupling

--- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com - Original Message From: Wei Zhou &

[Pw_forum] Error in phonon calculation using matdyn.x

then one has to analyze your input files. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Stee

[Pw_forum] about the lambda and the int alpha2F

vaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyva

[Pw_forum] core radius of pseudopotential for which matches real wave function

sts, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isae

[Pw_forum] Phonon Dispersion with LO-TO splitting

Dear Srijan, > Thanks a lot for your helpful reply. You are welcome. >However, in practice, sometime smearing keyword needs to be used for a >complicated >semiconductor or insulator in order get a faster scf convergence. And hence, >it is better to identify a system is non-metal or metal by

[Pw_forum] phonon/reducing the number of normal modes

Dear Fariba, It is possible. Please have a look at /DOC/INPUT_PH.txt for more details. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics

[Pw_forum] Phonon Dispersion with LO-TO splitting

--- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo

[Pw_forum] problem in MPI running of QE (16 processors)

/espresso-4.2.1/bin/pw.x -in graph.inp > output.opt doesn't work. Maybe this number of processor too small for parallel calculation to QE? On 4 March 2011 21:37, Eyvaz Isaev wrote: Dear Alexander, > >How do you run a job? You should launch a command like (some parameters are >om

[Pw_forum] QHA compiling

Hi Sterfano, Indeed, it is a good question. I had the same idea several times ago. Probably, I should ask about a password for a developer. Hopefully, I will do that soon. Bests, Eyvaz. From: Stefano Baroni To: PWSCF Forum Sent: Thu,

[Pw_forum] problem in MPI running of QE (16 processors)

e also provide your affiliation. Best regards, Eyvaz.--- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel &a

[Pw_forum] QHA compiling

piling Dear Prof. Eyvaz Isaev, Thanks for your replies. Where can i find the latest version of QHA. I can not find it in the latest version of esperesso (espresso-4.3a). Mahdi Mirnezhad On 3/3/11, Eyvaz Isaev wrote: > In addition to my previous mail: now one can edit make.inc file

[Pw_forum] QHA compiling

Ok, I will send it to you personally. Bests, Eyvaz. - Original Message From: Mahdi Mirnezhad <mirnezhad...@gmail.com> To: PWSCF Forum Sent: Thu, March 3, 2011 8:21:54 PM Subject: Re: [Pw_forum] QHA compiling Dear Prof. Eyvaz Isaev, Could you please provide a additional e

[Pw_forum] QHA compiling

had...@gmail.com> To: PWSCF Forum Sent: Thu, March 3, 2011 7:45:20 PM Subject: Re: [Pw_forum] QHA compiling Dear Prof. Eyvaz Isaev, Thanks for your replies. Where can i find the latest version of QHA. I can not find it in the latest version of esperesso (espresso-4.3a). Mahdi Mirnezhad On

[Pw_forum] QHA compiling

In addition to my previous mail: now one can edit make.inc file to change the compiler. Bests, Eyvaz. - Original Message From: Eyvaz Isaev <eyvaz_is...@yahoo.com> To: PWSCF Forum Sent: Thu, March 3, 2011 6:06:46 PM Subject: Re: [Pw_forum] QHA compiling Dear Mahdi, It i

[Pw_forum] QHA compiling

. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo

[Pw_forum] [Pw_Forum] heat capacity

and internal energy only. If you are interested in C_v at low temperature limit (~10K and lower) then you can use the analytical expression C_v=234*(T/Theta_D)^3 (in units of R) Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics

[Pw_forum] Phonones

. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.li

[Pw_forum] ibrav=12

Dear Paul, In fact, I am working on this problem in order to support in PlotPhon almost all lattice types. I will let you know soon, hopefully. Best regards, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry

[Pw_forum] [Pw_Forum] specific heat

you are interested in? Any problem, please let me know. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute

[Pw_forum] BN problem

Hi, Have you searched the forum archive or seen the User Guide in /Doc before posting your message? Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden

[Pw_forum] B3LYP in PWscf

Hi, Let me add the next info from setup.f90" IF ( okvan .OR. okpaw ) CALL errore( 'setup ', & 'HYBRID XC not implemented for USPP or PAW', 1 ) Bests, Eyvaz. --- Prof. Eyvaz Isaev, D

[Pw_forum] Specific Heat

Hi, In addition to Nicola's reply, just have a look at QHA suite in QE 4.2. Any questions/comments, please contact me. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping

[Pw_forum] pp.x and dos.x crashes with "memory allocation"

? Bests, Eyvaz ------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com Fro

[Pw_forum] Lunch Yesterday with Walter Kohn

On Sun, Feb 6, 2011 at 2:11 PM, Eyvaz Isaev wrote: Hello Paul, > >It is great to know that Walter is still active. My personal respect. >As we are aware, LDA_U plus phonons (and may be electron-phonon, as well) is >mostly implemented and we just are waiting when Matteo C. releases it .

[Pw_forum] error ephsum using ph.x

be obtained using matdyn.x Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys,

[Pw_forum] error ephsum using ph.x

Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ___

[Pw_forum] Brillouin zone of a Orthorhombic

n zone of a Orthorhombic Hi dear Eyvaz, I need K-point set for 'orthorhombic P' lattice for bands calculations. regards, Mehrnoosh. On Mon, Feb 7, 2011 at 2:14 PM, Eyvaz Isaev wrote: Hi, > >Which one you need? There are several type of Orthorhombic lattice. >For which program you nee

[Pw_forum] Brillouin zone of a Orthorhombic

Hi, Which one you need? There are several type of Orthorhombic lattice. For which program you need BZ? Please provide your affiliation. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM

[Pw_forum] Lunch Yesterday with Walter Kohn

Hello Paul, It is great to know that Walter is still active. My personal respect. As we are aware, LDA_U plus phonons (and may be electron-phonon, as well) is mostly implemented and we just are waiting when Matteo C. releases it . Bests, Eyvaz. From: W2AGZ To: pw_forum

[Pw_forum] anti-ferromagnetic calculations

vaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at ya

[Pw_forum] Problems with generation of projected DOS by projwfc.x

(or might be insufficient disk space problem). See also page 60 of User's Guide in /Doc. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Departme

[Pw_forum] Conservation of projected phonon DOS

Dear Chen, Can you please send me your FC files, so that I can play around? Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department

[Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1

y. Bests, Eyvaz ------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com - Origin

[Pw_forum] Bulk Modulus Calculation

(Phys. Rev. B 78, 214108 (2008) ). Bests, Eyvaz --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical

[Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1

tron-phonon coupling matrix element? Ry. Bests, Eyvaz. ------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, e

[Pw_forum] atomic positions

parameters you assign affect on results. As concerns atomic positions, either search on Internet or have a look at http://cst-www.nrl.navy.mil/lattice> Good luck! Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Phys

[Pw_forum] Reference of example07 (version 4.2.1) (Eyvaz Isaev)

erence of example07 (version 4.2.1) (Eyvaz Isaev) Dear Eyvaz, Thanks a lot for such quick response. I want to know the current method which is just implemented in espresso-4.2.1. I guess it may be arXiv:cond-mat/0504077v2 with the title "Origins of low- and high-pressure discontinuities of Tc

[Pw_forum] Oxygen molecule binding energy

Dear Tram Bui, Please do not duplicate your message and choose correct Subject name. What you request and the subject are absolutely different. Bests, Eyvaz --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology

[Pw_forum] Reference of example07 (version 4.2.1)

any difference between them. You can try CVS version which should give additional information (lambda.out) with \lambda and T_c). Hopefully it contains changes I have made in July. Bests, Eyvaz. ------- Prof. Eyvaz Isaev, Depart

[Pw_forum] elastic properties

r atomic positions in the same manner. Thanks Stegano G. for the explanation how to apply CELL_PARAMETRS with ibrav=0. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping U

[Pw_forum] elastic properties

sts, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyva

[Pw_forum] topological analysis(critic)

I do not see a strong argument to be worried about this code. Bests, Eyvaz. ____ From: Eyvaz Isaev <eyvaz_is...@yahoo.com> To: PWSCF Forum Sent: Wed, December 22, 2010 4:13:24 PM Subject: Re: [Pw_forum] topological analysis(critic) Hi agian, Well, can

[Pw_forum] topological analysis(critic)

Hi agian, Well, can you please give me a link for Critic? Then we can discuss it separately, until we manage it working for QE. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping

[Pw_forum] topological analysis(critic)

Dear Nazari, > How I can start to produce an interface with QES It is quite simple and standard. First, understand how it works for WIEN2k, then implement it for QE. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Phys

[Pw_forum] NEB Calculation with Ti and Graphene

u suppose "david" or "cg" gives you different results, please provide your script to test. Bests, Eyvaz. On Dec 22, 2010, at 9:34 AM, Eyvaz Isaev wrote: > Dear Ettore, > > Of course, I meant the error message, not NEB calculations for Ti and >Graphene. &

[Pw_forum] calculation for system having number of different species greater than 10

Hi, Just go to /Modules/parameters.f90, and change ntypx=10 to that you want to. Then make clean and make pw (or whatever you want to re-compile). Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry

[Pw_forum] NEB Calculation with Ti and Graphene

d Research, Campinas, Brazil On Dec 17, 2010, at 8:50 PM, Eyvaz Isaev wrote: > Dear Ettore, > > > The best hints are > > 1) Searching the forum archive, as the same question was submitted just fe

[Pw_forum] Request

ut ... Bests, Eyvaz. ------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com _

[Pw_forum] NEB Calculation with Ti and Graphene

. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com - Original Message From: Et

[Pw_forum] Bilayer graphene subject to an electric field

set, and mixing_beta(1)=0.05. But when I used efield_cart(3)=0.005 (with mixing coefficient 0.1) the job finished after 11 iterations. Hope this helps. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemis

[Pw_forum] example07...again

Hi Paul, From: W2AGZ >My bad (mea culpa). I thought I had inserted the ?new Fortran code? you sent >me >a >few months ago, but on replacement and ?make,? I must have screwed up >>something...I?ll check. Please check it. >In the

[Pw_forum] example07...again

Dear Paul, May I suppose, you used an old version of lambda.f90, as I can see from the last edition of lambda.f90 a line with "(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)" is commented. Besides, as already it was pointed out by Paolo, lambda.f90 somewhat obsolete, but will be

[Pw_forum] example07...again

Paul, I will look at asap to fix it. Bests, Eyvaz. From: W2AGZ To: pw_forum at pwscf.org Sent: Sat, December 11, 2010 7:38:53 AM Subject: [Pw_forum] example07...again Eyvaz, I still get gfortran errors in QE-4.2.1 after ?re-making? the

[Pw_forum] Total energy convergence

-points, more time is required. So, the best choice is "trial and fail". That means you are responsible for your own choice and results. Bests, Eyvaz. ------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), L

[Pw_forum] hi,effect of temperature

Hi, The short answer is "No" as DFT deals with T=0K. But you can try Molecular Dynamics and supercells to deal with finite temperature. > Can Q.E do such calcualtions? Can you do such calculations? Bests, Eyvaz. --

[Pw_forum] q2r and electron-phonon interaction

Hi, Most likely, you have a misprinted number. Please have a look at a2Fq2r.51 file to see if there is something like NaN or ***. Please also provide your affiliation. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department

[Pw_forum] a2F.dos.1

Hi, From: wangwei > I clearly understand the meaning of file named 2F.dos.1 now. Very good! > what is the unit of Eliashberg function a2F? is it /Ry? Ry, I suppose. > How to calculate the partial phonon density of states? Use QHA code for this purpose. See

[Pw_forum] on nosym=.true.

From: Mahmoud Payami >>Do you mean "Warning: symmetry operation #N not >allowed"? This is not an >>error, but simply a warning, >Yes, it is. But this causes lowered symmetry that also leads to increased number of k-points. >How can I constrain the system just

[Pw_forum] on nosym=.true.

have a look at output file. Bests, Eyvaz. ------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at

[Pw_forum] a2F.dos.1

Hi, Yes, the first column is energy, the second one is total a2F.dos, and last 15 columns stand for mode-projected a2F.dos for each mode. I suppose you have 5 atoms in your unit cell. Bests, Eyvaz. --- Prof. Eyvaz Isaev

[Pw_forum] QHA release

Best regards, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at

[Pw_forum] Error in phonon calculation

No. Even their (amass) absence in Ali's input file for phonons , I think, can not cause this error, they are read from a database. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM

[Pw_forum] Error in phonon calculation

Well, Then most likely, a compiler error. If I remember correctly, recently similar error with IOTK and the last Intel Compiler was posted. Try earlier version of IFC, gfortran, or g95 . I did not suggest that the convergence criteria might cause the error, I just noticed "it is VERY

[Pw_forum] Error in phonon calculation

. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com From: Ali Tavana <

[Pw_forum] PostDoc position

. Bests, Eyvaz --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.li

[Pw_forum] LDA+DMFT (Eyvaz Isaev)

Hi, In addition, see examples/example25. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel

[Pw_forum] LDA+DMFT

y Georges and Katsnelson and many others. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Ru

[Pw_forum] restart in phonon calculation

vaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at ya

[Pw_forum] odd # of electrons in primitive cell => metal ?

ly, AFM calculations. Bests, Eyvaz. ------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev

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