[Pw_forum] Broken degeneracy using B3LYP

On Wed, 15 Dec 2010 23:03:12 +0100, Jeremy McMinis wrote: > I am using the B3LYP functional and notice that degeneracies are being > broken. Do I need to use a specific diagonalization method or is there > something else I need to be doing to avoid this problem? I am running > with sym and inv .

[Pw_forum] SCF loop fails to converge when tefield is switched on

covalent or ionic radius (I would say >5 bohr). best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (T

[Pw_forum] USPP creation using ld1.x

configuration, just set "iswitch=1" in your input file. If you then run it with ld1.x it will only do the all-electron calculation, included printing the occupations of the orbitals (and a lot of other funny numbers). best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universi

[Pw_forum] network problem for parallel calculations

$INDIR/tmpdir > cd $TMP This should work, but if $TMP is empty, than it will just use the home directory! > cp $TMP/* . are you sure copying everything to the home directory is not stalling the network? best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 ph

[Pw_forum] batch file

pport of your institution: they can surely provide you all the help you need. best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student

[Pw_forum] Negative values in density matrix.

a lot of factors you did not specify. Especially the geometry of your crystal and the magnitude of said negative rho. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail:

[Pw_forum] Negative values in density matrix.

nally) to use ecutrho instead of nrX. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part --

[Pw_forum] Different optical mode frequency at the same q-vector

ection-dependent LO-TO splitting to the modes at Gamma (one ref: <http://cmt.dur.ac.uk/sjc/thesis_prt/node62.html>) If there is indeed a problem with your calculation, you should give us more information in order to get meaningful help. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Un

[Pw_forum] Different optical mode frequency at the same q-vector

of q-points. If for some specific reason, you do not want the splitting to be computes, you could open matdyn.f90 and hard-code lo_to_split to be .FALSE., or edit the dynamical matrix file and remove the value Z* -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +3

[Pw_forum] Different optical mode frequency at the same q-vector

ode, but maybe you have not (the code is unnecessarily complicated) 4. I do not have a handy example to check out how to enable/disable LO-TO splitting, but if you want to send me the *dyn files I'll have a look bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +

[Pw_forum] Different optical mode frequency at the same q-vector

On 15 October 2012 07:24, Kyeong-hyun Park wrote: > Dear Dr. Lorenzo Paulatto and other users > > First of all, thank you for your advice. > Hi, in order to properly remove the anisotropy you must also comment out the line CALL nonanal (nat, nat_blk, itau_blk, epsi

[Pw_forum] Different optical mode frequency at the same q-vector

On 16 October 2012 05:09, Kyeong-hyun Park wrote: > Dear Dr. Lorenzo Paulatto > > Thank you for your suggestion though, unfortunately commenting out the > statement didn't resolve > my problem. > Well, I think your first problem was solved. However I'm not sure if y

[Pw_forum] The jobs always cut after couple iterations

528, 220) > Arrays for rho mixing 854.30 Mb (6998400, 8) > > Dear Ihsan, I would bet you are running out of memory. There should be some sign of it in the various output files that the queue system generates. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Univer

[Pw_forum] IFCs and Difference between unit cell and supercell

comes Gamma (weight 1/4) + X =a/2pi(1 0 0) (weight 3/4) in the FCC cell. In general it is not easy, you will need to think some time (let's say a few hours) about it. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www:

[Pw_forum] Phonon DOS per polarization

problem at all. Finally, you can think of a specific criteria to discriminate the bands in a specific material, but implementing it is up to you. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upm

[Pw_forum] Questions about the DFPT review paper

gt; If I remeber correctly, replace \Delta\psi from eq 28 in eq 23 > > 2. Why the left side of Eq.25 has a null eigenvalue? > > It may be better explained in Messiah "Quantum mechanics" book (1962), have you tried to have a look there? bests -- Dr. Lorenzo Paulatto IdR @ I

[Pw_forum] Phonon DOS per polarization

not very hard to do, but a bit boring as it requires a rethinking of the code structures. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 p

[Pw_forum] scf_must_converge

every dataset must be tested separately and its convergence thresholds determined w.r.t. the desired accuracy. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te cour

[Pw_forum] Relaxtion

range character in your input (you can check with "cat -v input.file" and see if anything strange appears). In a desperate case, you may try to invert the order of the namelists &cell and &ions, with some compiler one of the two orders is not good, but I do not remember which. go

[Pw_forum] pdos files connot bw generated by projwfc.x

On 6 November 2012 10:10, ??? wrote: > what at bottoom is my input for and thank you for your help!! > > Please post your output too. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.

[Pw_forum] Relaxtion

On 6 November 2012 10:11, Giovanni Pizzi wrote: > try also to put the &electrons namelist before ions and cell. This > should solve the problem. > > That is it! I'm not sure it is stated in the documentation, but &electrons must always preced &ions and &cell.

[Pw_forum] Error in compiling espresso-4.0.3

eems that the latter was the case, maybe you did a small mistake while editing make.sys? Try to compare make.sys with make.sys.in and/or do a "make veryclean" and redo the compilation from scratch. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 442

[Pw_forum] Weird jump in phonon dispersion at Gamma point

lo_to_split=.FALSE. ENDIF ! !!! CALL nonanal (nat, nat_blk, itau_blk, epsil, qhat, zeu, omega, dyn) i.e. set lo_to_split to .false. in every case and do not compute the non-analitical long-range term. Then recompile the phonon code best regards -- Dr. Lorenzo

[Pw_forum] Parallel Phonon calculations

m mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 p

[Pw_forum] Weird jump in phonon dispersion at Gamma point

Yes, it was another thread: < http://pwscf.org/pipermail/pw_forum/2012-October/099881.html> (please note that the mailing list archive has moved since october 4th). I'm happy you could sort it out -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33

[Pw_forum] Phonon calculations

omputes the dynamical matrix and store it in the fildyn files, then it also diagonalize it, but you can ignore this part if you wish. > > Thanks > bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.imp

[Pw_forum] SCF calculation don' converge for surface slab

urface, making convergence unstable. You coudl also try to set mixing_mode="local-TF" in &electrons, it helps sometimes. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/

[Pw_forum] SCF calculation don' converge for surface slab

On 14 November 2012 08:10, patriot pershing wrote: > Dear all > i have modified the mixing mode and smearging parameters and the total > energy converge but it take many iteration (14-20 iteration by relax step) > > It is normal if you have many atoms. bests -- Dr. Loren

[Pw_forum] Format of .pp postprocessing file

e files and xcrysden xsf files. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next

[Pw_forum] binding energy

SPRESSO is not photoshop, i.e. you cannot just play around with parameters until you get something you like. You should understand the meaning of every variable in the input in order to learn something new. Refer to the user manuals in directory PW/Doc. -- Dr. Lorenzo Paulatto IdR @ IMP

[Pw_forum] electron-phonon interaction error.

> What are these numbers? > > DO you meet this case? Could you tell me the reason or how to correct it? > Did your phonon dispersion look ok in the first place? Did you actually compute the el-ph coupling and found it to be uncorrect? best regards -- Dr. Lorenzo Paulatto IdR @ IMPM

[Pw_forum] dummy atom

On 29 November 2012 09:34, Maryam Jamali wrote: > Please let me know, could I define dummy atom in ATOMIC_POSITIONS in pw.x? > if it could, how? > Thanks in advance, > > What do you mean by "dummy atoms"? bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Unive

[Pw_forum] K_POINTS automatic

han the band structure should be the same in the two case. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 ---

[Pw_forum] K_POINTS automatic

etail for us to understand. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next par

[Pw_forum] Error while running tests and examples

the example and test pseudos somewhere I'll be glad to prepare it (for you, and for me too as I'm going to need sooner or later). bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr

[Pw_forum] Error while running tests and examples

Here they are (for now): *https://www.dropbox.com/s/2zkiebh2ss1owgx/all_test_pseudos.tgz* some pseudos from the examples may still be missing, but at least all the tests should run. Just uncompress the archive in the pseudo/ directory inside QE bests On 3 December 2012 15:05, Lorenzo Paulatto

[Pw_forum] K_POINTS automatic

efunctions from two artificial replicas of the graphene bilayer to hybridize with each other, which is an unphysical effect. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail:

[Pw_forum] error while compiling quantum espresso-5.0.1 with ifort 12.0

84/mkl/include -c hills.c > > Deat Ruchir, your compiling environment seems to be mixed up. Try to restart from scratch, make clean than reconfigure with ./configure [any of your options] MPIF90=mpiifort FC=ifort CC=icc and recompile bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS &

[Pw_forum] contradictory results of electron-phonon interaction for different k-grids

d" phonon dispersions, even if they are not properly relaxed; when the symmetry is lower even a small displacement from the equilibrium will give some negative frequency. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype:

[Pw_forum] error: "ortho went bananas" in cp.x run

do *exactly* as it says on the web page: svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te c

[Pw_forum] unit of mode vectors in matdyn.modes

om. If I remember correctly, those in the dyn files do not include it. > * the q-points (I guess fractional w.r.t. reciprocal unit cell) > cartesian axes in units of 2pi/celldm(1) > Thank you. > -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33

[Pw_forum] questions about computing the third order coupling tensor implemented by d3.x code

Dear Tian, please see my post from February: < http://www.democritos.it/pipermail/pw_forum/2012-February/023255.html> best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paul

[Pw_forum] questions about computing the third order coupling tensor implemented by d3.x code

m using a 4.2.1 version. > There was a bug with pools up to a certain version, use the latest one (and apply this fix: < http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%2Fespresso%2FPHonon%2FPH%2Fsgam_ph.f90&r1=9630&r2=9724 >) bests -- Dr. Lorenzo Paul

[Pw_forum] negative phonon frequencies again :: graphene

Dear Martin, which version of the code are you using? bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?de

[Pw_forum] setting grid size and memory management for pw scf

nnot just reduce the cutoff, you need to test convergence and use a converged value. If you are running out of memory you can either but a bigger computer or study a smaller system. In some specific case changing the parallelism scheme or some computation parameter can help. bests -- Dr. Lore

[Pw_forum] Relax Calculation for ZnO

is a semiconductor, not a metal. > > If it is not a metal, you can normally use fixed occupations. >1. After my relax calculation is done, should I run a scf calculation >again with atomic positions I get from relax calculation? > > You only need to for variable cell

[Pw_forum] changing total energy due to changing ibrav

ve me > some information on why the total energy changes? > Dear Tram, maybe you did not use 2 sets of k-points that map perfectly from one system to the other. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http:/

[Pw_forum] converting UPF 2.0.1 into old versions

Dear John, it is not possible, but if you have the input (recent version UPF have the input included in the file) you can generate the pseudopotential with the 4.3.1 version of the ld1.x code bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275

[Pw_forum] negative frequency in high q-mesh

ultrasoft pseudopotential. Try to read something about this subject i.e. here < http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2012/4/17_Convergence_101.html> (the "dual" is ecutrho/ecutwfc) bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0

[Pw_forum] error in make pw, after rev. 9674

c > I'm not sure if there is any simple solution and I cannot help you farther as it depends on details on your system which I do not have. It would be nie to see what "uname -a" returns on your system, to see how the harmless update of autoconf could break it bests -- Dr. Lore

[Pw_forum] Disparities between HPC's

any case the result is that we have interference between different augmentation spheres. I've spent an afternoon in a naive effort to reimpose orthonormality on the G-space grid but could not finish before having to move on more urgent matters. If any good-soul has some time to dedicate t

[Pw_forum] ph.x: Avoiding the recalculation of the band structure in distributed phonon dispersion jobs

hose that contain the irrep parallelism, but it may be possible to recompose the 2. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place

[Pw_forum] local and global minimums in relaxation

st). -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] (no subject)

er manual available online < http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide/> best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16

[Pw_forum] gamma_only problem with bands.x

Thank you for reporting. It is a known bug of v5.0.2 see here for a fix: <http://qe-forge.org/pipermail/pw_forum/2013-January/100812.html> bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.imp

[Pw_forum] Changing nr3

You must set all the three dimensions: nr1, nr2 and nr3 for your setting to be taken in account. In the most recent versions of the code there is a warning in the output if you specify only one of the dimensions, I'll add a comment in the manual too. best regards -- Dr. Lorenzo Paulatt

[Pw_forum] Changing nr3

tion in the parallel case. Maybe this feature got lost at that time, it should not be too difficult to put it back, but it requires time. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/

[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

Try to set MANUAL_DFLAGS = -D__ISO_C_BINDING in make.sys, than make clean and recompile. cheers -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 11

[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

ing" module (google it, if you want to knowmore). It is not the default yet, because it is not clear if the new method is supported by all compilers, but when it is supported I find it it more reliable. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone

[Pw_forum] weighted sum over k-points

pin degeneracy put somewhere else. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] a question on pseudopotential generation

On 12 March 2013 13:14, Yue-Wen Fang wrote: > I really don not know how to understand "push slightly outwards"? make it larger > In addition, why to try rcore=2.0 but not other values? 2.0 is an example, try other values too bests -- Dr. Lorenzo Paulatto IdR @ IMPMC --

[Pw_forum] a question on pseudopotential generation

March 2013 14:46, Yue-Wen Fang wrote: > Dear Dr. Lorenzo Paulatto > Thank you! In the tutorial* INPUT_LD1.html*, it says that > rcore REAL > > Matching radius (a.u.) for the smoothing of the core charge. > If not specified, the matching radius is determined > by the condi

[Pw_forum] Unreadable .ps

"***" instead of the actual number. Try to find the problem in the ps file, then go back to the fortran to fix it. It is not as hard as it sounds. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc

[Pw_forum] Unreadable .ps

ckerItemEdit&tracker_item_id=38&start=0> Anyway, just replace all the NaN with 0 to get a decent postscript. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te co

[Pw_forum] Problem in d3.x calculation, espresso-5.0.2

On 20 March 2013 10:10, Aaditya Manjanath wrote: > fildrho='Si.drho', > fild0rho='Si.drho', Dear Aaditya, you cannot use the same name for both files; they will be written one over the other. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit?

[Pw_forum] Pw_forum Digest, Vol 69, Issue 20

g was quite high. Now, the stupid ascii file is not written any more, which made you think that the fildrho is not written, and the binary file is always written in the same place (outdir/_ph0). So, please, just believe me: use different names for the two files and everything will work. best

[Pw_forum] Pw_forum Digest, Vol 69, Issue 20

p.s. you can also prepend "auto:" to the value of fildrho, which will automatically generate the name of the file, i.e. fildrho = "auto:drho" you must do it in both input files. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275

[Pw_forum] nscf calculation error

to fixed. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] Pw_forum Digest, Vol 69, Issue 23

a specified occupation? Is there a bug in the code? did you not see my answer? bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussi

[Pw_forum] Electronic entropy

entropy? I don't know :) > Thank you for your responses. > > Best regards, tchao -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4

[Pw_forum] Question on the wsweight subroutine

3 and so on. It takes some thought and some time to understand wsweight; if I remember correctly, Schwarz inequality is used < http://en.wikipedia.org/wiki/Cauchy%E2%80%93Schwarz_inequality> <http://en.wikipedia.org/wiki/Cauchy%E2%80%93Schwarz_inequality> bests -- Dr. Loren

[Pw_forum] How to set starting_magnetization？

e two distinct non-degenerate solutions could exist and be separated enough that the initial guess can matter. > > Thank you! > Best regards! you're welcome -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-in

[Pw_forum] fix ions during relaxation / compile as a library?

asy to do. I know that some work in this direction has been done, and IS being done right now. i.e. PW can be used as a plugin for PLUMED (or PLUMED as a plugin for PW, depending on the website you're on); so maybe you can study and reuse this interface mecanism. cheers > Kind regards

[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax

rk properly if you let nrXX alone? best -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] How to add semicore state electron to valance state?

its all-electron configuration as [Xe] 4f14 5d3 6s2 or [Kr] 5s2 4d10 5p6 4f14 5d3 6s2 it does not matter. The states that go to valence have to be specified later on. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www:

[Pw_forum] d3.x on various q-points

three inputs (pw, ph, d3) as well as any script you are using to run them and I'll try to reproduce your problem: without it is impossible to say anything definitive. cheers -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www:

[Pw_forum] d3.x on various q-points

=browse&path=%2F%2Acheckout%2A%2Ftrunk%2Fespresso%2FPHonon%2FD3%2Fd3_setup.f90&revision=10127>> and recompile the D3 code to fix the problem. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.imp

[Pw_forum] projwfc.x

On 04/12/2013 11:35 AM, Sakhrawi Taoufek wrote: > my input is : > &inputpp > prefix='fe', > outdir='$outdir', > degauss=0.01, > Emin=2.0, Emax=22.0, DeltaE=0.1, smoothing=0.3, > / > Starting from version 5.0 you must repla

[Pw_forum] k point grid hybrid functionals

nd any {k+q} grid are just shifted and re-indexed w.r.t each other. I hope this helps, it is a bit confusing but it makes sense eventually. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~pa

[Pw_forum] k point grid hybrid functionals

t confused about this topic, do > you have any paper to recommend me? > I do not have any paper where this is mechanism is explained in detail... maybe someone else who's reading this thread can recommend some reading? bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Unive

[Pw_forum] PW is frozen

mining a process you can detach the debugger and proceed with the next one. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5

[Pw_forum] Question on the wsweight subroutine

id breaking symmetry) there are many ways to enforce these 2 simple rules, wsweights is just the most complicated > > I would really appreciate if you could shed some light on these issues. > > Many thanks once again! you can find a longer explanation in appendix C of this pre-prin

[Pw_forum] Not converging scf calculation

tly high energy every pseudopotential fails. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5

[Pw_forum] Is the results of structural relaxiation by pwscf accurate?

eliable? It is > And can you provide some suggestions? > Provide a sample case where do you think QE is failing best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-2

[Pw_forum] Charge density at any k-point in the Brillouin zone

;inputpp is the index of the k-point, as listed in the output of pw.x. If you want to plot a specific point that is not in the list you will have to do a nscf calculation first. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / s

[Pw_forum] Charge density at any k-point in the Brillouin zone

ut I cannot be sure either: I have not seen your input nor your output file. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4

[Pw_forum] Details of partial density of states calculation

nd, there is a code that reconstructs the PAW charge (it's pawplot.f90 in the PP/src directory), I do not know if it has anything in common with what you did. I'll have a look at it if you wish, if it improves prowfc it is of course welcome. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC

[Pw_forum] Details of partial density of states calculation

hope Stefano can be more helpful > Thanks, Natalie > you're welcome -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5

[Pw_forum] Fermi Energy of Cu

aces. good work -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5 -- next part -- An HTML att

[Pw_forum] fft 3D

the code snip you pasted have nothing to do with the fourier transform; they are a re-shuffling of the order of the plane waves. That said, the noise in "after" looks like a typical example of aliasing. Like here: <http://en.wikipedia.org/wiki/File:SquareWave.gif> bests -- D

[Pw_forum] fft 3D

wo; the wavefunction grids, each centered around its k point; the spherical grid, for ion-centered quantities that depend only on |G|. I'll go more in depth on these subjects if there is some demand. hth, bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6

[Pw_forum] Installation problem

re pickier than others, thank you for reporting we will fix it for the next release. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115,

[Pw_forum] cell dm (1) for (8,0) nanotube

. On the other hand, if ibrav is different from 0, you have to check the corresponding cell definition in PW/Doc/INPUT_PW.txt and set celldm(1) accordingly (in bohr). best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skyp

[Pw_forum] "Raman activities" do not converge

non, epsilon, raman...) calculations it's better to use a much stricter conv_thr (i.e. 1.d-12). Sometimes I even reduce the hard-coded threshold (ethr) in PHonon/PH/set_defaults_pw.f90 bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 08

[Pw_forum] Problem with Matdyn.x

ine K-POINTS crystal I do not know where you found it, but it does not exist in matdyn (scarce) documentation. of course, you can just run matdyn, no need to repeat the entire calculation. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084

[Pw_forum] a question about the adsorption of 3d atoms on a surface with spin -polarized calculations

. In the latter case, it is important to check that the final state actually retains the magnetization you asked for. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 2

[Pw_forum] Floating point exception

n your input. Why don't you try the latest version 5.0.3 of the code? best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5

[Pw_forum] increasing the parameter npk

part of your question: you can modify it yourself in Modules/parameters.f90. Do not forget to recompile the code afterward. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/

[Pw_forum] HgTe

ation used for the reference isolated atom does not matter. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu

[Pw_forum] HgTe

y here: http://arxiv.org/abs/1305.5973 cheers -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5 --

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