[QE-users] Quantum Espresso on Amazon Web Services

and special compilation issues? Thank you Uri Argaman Ben-Gurion University Israel ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[Pw_forum] Phonon calculation

. thank you Uri Argaman Ben-Gurion University, Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131007/ef528953/attachment.html

[Pw_forum] Phonon calculation

with the number of k-points P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 On 7 October 2013 09:48, Uri Argaman wrote: > It's worth to set nimage equal to the number of q-points in the phonon >

[Pw_forum] negative frequencies....

I know this subject has already been discussed a lot here. But I did not understand yet the hole meaning of the negative frequency. 1. unstable structure should lead to imaginary frequency not a negative one. so how come it become negative in the phonon dispersion? is it related to the square

[Pw_forum] unstable bcc phase in titanium

I do a phonon calculation for titanium (with the ph.x). For the beta phase (bcc), I get negative frequencies in all pressures. It is known from the literature that the beta phase in titanium is stable only in high temperatures. What can I do to calculating the phonon spectrum in high temperatures?

[Pw_forum] unstable bcc phase in titanium

Thank you *Jiayi Yan.* *Can I get somehow the code that works with QE?* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131107/7894b314/attachment.html

[Pw_forum] PlotPhonon for FCC structure

0.500 0.500 0.500 L 50 1.000 0.000 0.000 X 50 1.000 0.500 0.000 W 50 0.500 0.500 0.500 L There is two different point called G (gamma). How it is possible that 1.000 1.000 1.000 is the gamma point? Uri Argaman Ben-Gurion University Israel

[Pw_forum] using QE with extremely high pressures

Dear QE users and developers I just want to understand a point. What one should consider in scf calculations (with QE) when going to extremely high pressures except (obviously) of being sure to have an adequate pseudopotential and reaching numerical convergence? Thanks, Uri Argaman Material

[Pw_forum] Bug in ph.x sometimes occur in hexagonal phases

', trans=.true., ldisp=.true., nq1=4, nq2=4, nq3=4 / I got this bug on versions: 5.0.3, 5.1 and 5.2.0 Thank you Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Bug in ph.x sometimes occur in hexagonal phases

. These calculations takes a few days on my machines. When I will get the results I will report if it makes any difference. Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] normal modes visualization

There is a way to visualize phonon normal modes with QE not in the Gamma point (to produce files like dynmat.axsf for other points than Gamma)? Thank you Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http

[Pw_forum] Frozen phonon calculation using supercell in diamond structure

energy in these kind of modes? can I do it classically? Thank you in advance Uri Argaman Ben-Gurion University Material Engineering Department Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] exchange-correlation and pseudopotential

in the pseudopotential? Thank you very much Uri Argaman Materials Engineering Department Ben-Gurion University of the Negev Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] how to obtain exchange energy and correlation energy separately?

uot;? 2. to do something similar to what is written in v_of_rho.f90 for each of the contributions? 3. maybe something smarter? I found similar question in the forum from 2014 with the answer that I have to modify the code. thanks in advance, Uri Argaman Materials engineering

[Pw_forum] phonon calculations in titanium

I have done phonon calculation in Titanium in both Alpha (non-ideal HCP) and Omega (hexagonal with 3 atoms per unit cell) phases after relaxation. When I done the phonon calculation with 2 q-points in each direction (Monkhorst-Pack) I have got a reasonable phonon spectrum with q2r.x and PlotPhon,

[Pw_forum] phonon calculations of transition metals in hexagonal phases

does anyone knows a work on phonon calculations of transition metals in hexagonal phases with Quantum-Espresso? Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140111

[Pw_forum] QHA

Where can I found documentation or some instructions about QHA calculations with QE, especially free energy calculations? Thank you Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum

[Pw_forum] pseudopotential with PAW for titanium

Where I can found pseudopotential with PAW for titanium? Thank you Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140228/83417e34/attachment.html

[Pw_forum] problem with relaxation and difference between SCF Fermi level and DOS Fermi level

. I notice that the Fermi level in the SCF file is not the same as the Fermi level in the DOS file. Why is that? Thank you very much Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/2014031

[Pw_forum] QHA for hexagonal phases

these files. Thank you Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140317/1b1a983f/attachment.html

[Pw_forum] Bug in the QHA code of hexagonal phases

t; | bc -l` in the [espresso directory]/QHA/Include/Tetrahedra To c2a=`echo "scale=8;1/$c2a1/2" | bc -l` Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140319/1e79071a/attachment.html

[Pw_forum] QHA: There is still a bug in the DOS calculation

you Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140328/1d2e555c/attachment.html

[Pw_forum] Gibbs Free energy

to the phonon contribution, but you cannot know for sure until you calculate it. To calculate it, you need to calculate the electron DOS with dos.x. I hope I helped. Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] phonon parallelism

this? Thank you Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140416/4a7509fd/attachment.html

[Pw_forum] Density of States

? (I try to do the integral: DOS(E)*E*dE from minus Infinity to E Fermi and I think it should be equal to the one electron contribution, but it does not). 2.What do you know about the excited states? DFT is a good approximation for excited states? Thank you very much Uri Argaman Ben-Gurion

[Pw_forum] smearing contrib. (-TS)

): with Methfessel-Paxton Smearing: smearing contrib. (-TS) = 0.7877 Ry and with Fermi-Dirac smearing: smearing contrib. (-TS) = 0.0254 Ry why does it happen? best regards Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment

[Pw_forum] smearing contrib. (-TS)

After carful check of the input file, the Fermi-Dirac smearing generates positive entropy. Sorry about the confusion. Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments

[Pw_forum] matdyn.modes

of the atoms. In addition, in hexagonal lattice, the branches in the spectrum are represents transverse and longitudinal modes, or it is mixed? Thank you very much Uri Argaman Ben-Gurion University, Beer-Sheva, Israel -- next part -- An HTML attachment was scrubbed... URL: http

[Pw_forum] PAW pseudopotentials

Dear QE users and developers Did anyone knows where I can find PAW pseudopotentials with GGA exchange-correlation for titanium? Thank you in advance Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org

[Pw_forum] wrong total_weight in matdyn.x

0.00 0. 0. 0.00679787 0.00 0.00 1000.00 What is the problem? Thank you very much Uri Argaman Ben-Gurion university Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140914

[Pw_forum] QE-GPU compilation problems

or reading at (1): No such file or directory make[1]: *** [newq_compute_gpu.o] Error 1 make[1]: Leaving directory `/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/PW' Does any of these errors ring a bell? Is it plausible that getting Intel's MKL would solve my problems? Uri Argaman Ben-Gurion Univers

[Pw_forum] QE-GPU compilation problems

te changes to the make.sys and the make_phiGEMM.inc files). Thanks in advance, Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140922/9e14c164/attachment.html

[Pw_forum] QE-GPU compilation problems

, Uri Argaman Ben-Gurion University Israel Date: Mon, 22 Sep 2014 23:49:23 +0800 > From: Filippo Spiga > Subject: Re: [Pw_forum] QE-GPU compilation problems > To: PWSCF Forum > Message-ID: <4925EFBE-FF35-4671-9310-F74CABF15719 at gmail.com> > Content-Type: text/plain; chars

[Pw_forum] QE-GPU compilation problems

calculations are preformed with ecutwfc=10. It doesn't seems reasonable that 1GB GPU couldn't handle such a simple calculation. Thanks in advance, *Uri Argaman **Ben-Gurion University **Israel* Dear Uri, > > from the error message I believe the memory of your GPU is simply not > capable enou

[Pw_forum] QE-GPU compilation problems

about before. 3. We try to work with a simple GPU for now, but we intend to work with a better one, but we need to try it first. 4. What can we do to run a more complicated calculations on the present GPU? Uri Argaman Ben-Gurion University Israel Dear Uri, > you are indeed right, the calculat

[Pw_forum] accuracy of stress determination of vc-relax

rostatic condition but not for the value of the stress (P=0.73 kbar instead of 0.6 kbar). Is the parameter "press_conv_thr" is just for the hydrostatic condition and not for the absolute value of the stress? How can I get more accurate stress? Thank you

[Pw_forum] accuracy of stress determination of vc-relax

positions. For getting converged stress I should check them both or it is enough to check just one of them? Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] How to improve the precision of phonon calculation?

is on the minimum of the energy surface (at list local minimum). Best regards Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] "eigenvalues not converged" warnings appear in one compilation but does not appear in another

to mention that this warning did not appear in the last SCF cycle and there is no difference in the energy. There is a very small difference in the stress. Do I have something to worry about? Uri Argaman Ben-Gurion University of the Negev Israel ___ Pw_for

[Pw_forum] S matrix not positive definite in Fermi surface calculation

ATOMIC_SPECIES Ti 47.9 Ti.bp-sp-van_ak.UPF ATOMIC_POSITIONS (crystal) Ti 0.60.30.250000 0 0 Ti 0.30.60.75000 K_POINTS 4913 What can be the problem and how can I solve it? Thank you in advance Uri Argaman Ben-Guri

[Pw_forum] projected density of states

in advance Uri Argaman Materisl Engineering Depantment Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] projected DOS

compared with the tetrahedron method as implemented in QE? Thank you very much Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] charge density vizualization using xcrysden

, which visualization tool is recommended for 3d charge density? Thank you very much Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] problem with compilation the 5.4.0 version

: Too many errors, exiting compilation aborted for fft_parallel.f90 (code 1) make[1]: *** [fft_parallel.o] Error 1 make[1]: Leaving directory `/home/argaman/espresso-5.4.0/FFTXlib' make: *** [libfft] Error 1 Thank you Uri Argaman Ben-Gurion Univers

[Pw_forum] 2013 intel mkl library seems not to work with the 5.4 version of QE

contains: Intel(R) Math Kernel Library 11.2 for Linux* It works. Because of what I write, I believe that there is a problem of the 5.4 version with the 2013 intel mkl. I want to ask if there are any way to still working with the 2013 intel mkl or I must upgrade it? Thamk you very much Uri

[Pw_forum] problem in post-processing: charge density minus superposition of atomic densities

positive value is: 0.05. In addition, the positive values do not balanced with the negative values (the integral over all space is positive). Why this integral do not vanish? Thank you very much Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list

[Pw_forum] problem with pp.x in the calculation of delta rho (plot_num=9)

' weight(1) = 1.0 iflag = 3 output_format = 5 fileout = 'delta_rho.xsf' e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, e2(1) =0.0, e2(2)=1.0, e2(3) = 0.0, e3(1) =0.0, e3(2)=0.0, e3(3) = 1.0, nx=50, ny=50, nz=50 / Uri Argaman Ben-Gurion University Israel

Re: [Pw_forum] charge density

6.79 and 7.42 respectively." What are exactly these values? These values are the same of all the values of the charge differences which should be zero? Do you use plot_num=9? I note that I am not a developer but I am using QE for a long time. Uri Argaman Ben-Gurion Universi

Re: [Pw_forum] transverse acoustic, longitudinal acoustic, and out-of-plane transverse acoustic

d also you have it in the output of matdyn.x in the file matdyn.modes. We recently publish a work in which we analyze the polarization of a complex acoustic phonon in the corner of a hexagonal Brillouin zone: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.174305 You can maybe find it inte

[Pw_forum] ASR in an unstable structure

frequencies are more reliable, the original ones or those of matdyn? I note that it is probably unstable structure but I still want to now what are the unstable modes. Thank you very much Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum

[Pw_forum] compilation problem with intel parallel studio 2017

o checking for library containing pdgemr2d... no How to solve it? Thank you very much Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Raman intensity and problem in example 15 in the phonon examples

0.00 0.005.4339260.00 0.000.005.433926 What did I do wrong? Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Nose-Hoover thermostat in MD in pw.x

Dear QE users and developers I run MD simulations using pw.x and the Andersen thermostat. I want to use the Nose-Hoover thermostat but noticed it only exists in cp.w. Is there a way to incorporate a Nose-Hoover thermostat in pw.x? Thank you very much Uri Argman Ben-Gurion University Israel

[Pw_forum] symmetry notation in phonon calculations

Dear QE users and developers When I do a phonon calculations I see symmetry notations like this: Representation 1 1 modes -A_1 D_1 S_1 To be done What is the meaning of: A_1,D_1 and S_1 ? Thank you very much Uri Argaman Ben-Gurion University Israel

[Pw_forum] Problem with BURAI1.3 on windows

Hello I download BURAI1.3 for windows from: http://nisihara.wixsite.com/burai/resources and instal Java: Version 8 from: https://www.java.com/en/download/windows-64bit.jsp The graphics do not work. I also want to ask if there is a version for Linux? Thank you Uri Argaman Ben-Gurion University

[Pw_forum] LO-TO splitting in matdyn and dynmat

can be specified using dynmat but I do not found an example and when I try to use this option I get a very strange output that seems like a bug, shown below. Thank you very much Uri Argaman Ben-Gurion University Israel Program DYNMAT v.5.4.0 starts on 29Sep2017 at 11:25: 9

[Pw_forum] symmetry opertions

) ( -1.000 0.000 0.000 ) ( 0.500 ) Thank you very much Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Highest occupied level is higher than the lowest unoccupied level and the band-gap problem

0 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. Uri Argaman Ben-Gurion University Israel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[QE-users] mechanical stability under pressure from phonons

phonons should have explicitly the pressure. Is the pressure cancelled out in some way? I do not understand it from Grimvall and I do not find any citation on this matter. Uri Argaman Ben-Gurion University ___ Quantum ESPRESSO is supported by MaX (www.max

[QE-users] mechanical stability under pressure from phonons

is at constant volume. Is it known what is the condition at constant pressure? Than you very much Uri Argaman Ben-Gurion University of the Negev Israel ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quan