Re: [QE-users] Compilation Error in QE6.2.1 with d3q-1.1.3-qe6.2: function `__fc2_interpolate_MOD_add_rgd_blk'

cannot access google drive from your location, contact me. cheers -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Bandstructure with HSE provides wrong eigenvalues

that the answer was given! And he was actually using the extra point with zero weight trick. I told him to ask here about the eigenvalues discrepancy, because I did not know what could be the cause. cheers -- Lorenzo Paulatto - Paris ___ users

Re: [QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations?

Sci. & Tech. > On 5/10/2018 12:42，Lorenzo Paulatto<paul...@gmail.com> <paul...@gmail.com> > wrote： > > Hello, > the cost of computing the phonon dos with matdyn is zero, compared to the > cost of the phonon calculation itself. > > -- > Lorenzo Paulatto > Wr

Re: [QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations?

Hello, the cost of computing the phonon dos with matdyn is zero, compared to the cost of the phonon calculation itself. -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 10 May 2018 06:31, "Yi Wang" <wangw...@gmail.com> wrote: Dear everyone, As I under

Re: [QE-users] error with Xspectra in version 6.2

This is strange, bu without more information about your calculation (input, output, execution command and the core file in question), my guess is that it is just a human error. Kind regards -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Wed, 23 May 2018, 09:56 Juliana

Re: [QE-users] calculation of non stable state

tion="total" and set the tot_magnetization vector. This method is powerful, a bit complicated, but quite well documented. -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] calculation of non stable state

info/users -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] DFT+U and surfaces -- convergence

plit the definition of the +U species until they do, this way you can define different initial ns for them. hth, it is a lot of cooking -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] calculation of non stable state

energy. Of course, you can always specify more bands than necessary and add more zeros in each line, actually, extra numbers at the end of the line are ignored. -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https

Re: [QE-users] calculation of non stable state

e details of the calculation, but if you did not change it, in your case, it should be 1. Hence OCCUPATIONS 1. 1. or OCCUPATIONS 2. 0. Would both work. hth -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://list

Re: [QE-users] Help: Charge is wrong error in SCF calculation

ers -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] File .wfc1 is not generated by scf run

be that the scf does not converge. -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 29 Jul 2018 22:35, "Martina Lessio" wrote: Dear all, I am running some simulations of defects in MoTe2 slabs with the goal of plotting the integrated local density of states. I

Re: [QE-users] Adsorption studies

On 30/07/18 10:20, Hande Toffoli wrote: !vdw_corr  ='grimme-d3' Just to be sure, please note that lines starting with a "!" in the input are considered comments and ignored. kind regards -- Lorenzo Paulatto - Paris ___ users ma

Re: [QE-users] Appropriate option for cell_dofree with hexagonal cell and variable cell relaxation

__ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] actual ecutwfc for Uranium PAW pseudo is way greater than recommended

, d'ont forget to cite it. -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Tue, 21 Aug 2018, 21:41 Sudip Kumar Mondal, wrote: > Hi all, > I am currently running an optimization of a Uranium bearing phase. The > pseudo in use for it is a scalar relativistic gg

Re: [QE-users] AFM configuration in Quantum Espresso

t starting magnetization, you must define them as different species. kind regards -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] ?= Recover phonons frequencies from the eigenmode

Possibly, here I'm on holiday and I can't really check, bu I think that it is, safer to see this kind of derivative in cartesian coordinates than think what it means to rotate on the basis of the displacements, there could be a d u/d x factor -- Lorenzo Paulatto Written on a virtual keyboard

Re: [QE-users] Tetragonal vc-relax, is breaking the symmetry

d do END IF I.e. instead of averaging the cell force over all three directions, you only average over the first two. This of course will break the usual cell_dofree="volume", you can do it properly by adding another cell_dofree and another switch, but I think it is worth doing a quick te

Re: [QE-users] Recover phonons frequencies from the eigenmodes

Hello Antoine, Your procedure does not look obviously wrong to me, but you did not say what X is. -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Sat, 14 Jul 2018, 10:43 JAY Antoine, wrote: > Dear all, > I would like to (re)obtain the phonons frequencies that I

Re: [QE-users] Spin Polarized + Spin Orbit Coupling combined error

You don't set nspin=2 -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Sat, 1 Sep 2018, 13:16 Asad Mahmood, wrote: > Thanks for pointing out the error. But can you tell me how do I perform > an scf calculation including both, the spin polarization and spin

Re: [QE-users] Spin Polarized + Spin Orbit Coupling combined error

The problem is that noncolin=.true. and nspin=2 are not compatible. Kind regards -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Fri, 31 Aug 2018, 23:11 Asad Mahmood, wrote: > Please reply anyone who may know the solution to this issue. It is very > urgent an

Re: [QE-users] Test suite pw_vdw - xdm.in: FAILED

Delete all the pseudos on top -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 10 Sep 2018 03:06, "Daniel Ortiz Gutierrez" wrote: Thank Dr. Pietro, i ran the clean_ps script and the make run-tests-pw-parallel, but the problem persist, the pseudopotentials d

Re: [QE-users] Shifting of Fermi level by applying bi-axial strain

sts.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] wfck2r.x

input for  wfck2r.x. Thanks in advance Zahra IPM, Tehran, Iran ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris

Re: [QE-users] band structure with hybrid functional HSE

, Stefan Seidl ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Lorenzo Paulatto - Paris ___ users mailing list users@lists.quantum

Re: [QE-users] cholesky Error

from bad geometry (i.e. ions core regions overlapping), bad pseudopotentials (should not happen with anything from usual libraries) or problematic input parameters with advanced features (i.e. lda+U, exx,...) kind regards -- Lorenzo Paulatto - Paris

Re: [QE-users] Fermi energy for DOS calculation

to use a smearing?). You can put the Fermi energy it in the middle of the gap, or on the highest occupied orbital, as long as your choice is consistent it does not really matter. kind regards -- Lorenzo Paulatto - Paris ___ users mailing list users

[Pw_forum] iotk error

estart'; see the bug tracker for details (http://qe-forge.org/tracker/?atid=133_id=10=browse). If this is your case, the simpler solution is to remove restart_mode from the band calculation input bests -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / sk

[Pw_forum] Graphene input file

o calculate its Density of State and band > structures from the scratch? > > Thanks, > > Rosegarden -- 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 courrie

[Pw_forum] MgH2 (input file)

ind that, whatever xcrysden draws, it does not influence the chemical properties of the material. bests -- 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] error band structure of ZnO

omatically generated points are perfectly fine (and way less cumbersome to check). bests -- 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] error band structure of ZnO

chosen by Debbichi are not forming a typical BZ path either; I guess everybody is free to put his k-points wherever he wishes :-) -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www.impmc.upmc.fr/~paulatto/ mail: 23-24/

[Pw_forum] GIPAW: error in output

agnetic susceptibility calculation > > I'm getting frustrated... > > What is strange is that pw.x compiled with gfortran 4.6.1 is apparently > doing very well. This is not the case of gipaw > > Carlo > -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit

[Pw_forum] GIPAW: error in output

or inf. However, I do not know the gipaw code, maybe Davide can guess something from that. cheers On Tue, 25 Oct 2011 18:54:30 +0200, Carlo Nervi wrote: > Il 25/10/2011 18.22, Lorenzo Paulatto ha scritto: >> You could try to compile using this option (all together, without

[Pw_forum] GIPAW: error in output

w" (2 changes for file, 4 total) * recompile * run cheers -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] error in vc-relax

st regards P.S. there is a message size limit for messages sent to the mailing list but it is high enough that you do not need to use SMS abbreviation. -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www.impmc.upmc.fr/~paulatto/ mail

[Pw_forum] GADGET and PWSCF

n some cases but slightly less in others. My opinion is that just doing a geometry optimization with QE using the default setting is probably pretty much the same as doing a VASP+GADGET optimization, although I cannot be 100% sure. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS

[Pw_forum] Query about O.pbe-rrkjus.UPF Pseudopotential

t with a tex teditor you'll find this line: US Ultrasoft pseudopotential best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 7

[Pw_forum] electron-phonon matrix element - relationship between npert and nu

calculation the symmetry-dependent patterns are stored in the variable "u" from module "modes". best regards -- 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

[Pw_forum] Re : Re:Pseudopotential for Li

alue of l. In your specific case I would use 2 2s and 2 2p but only one 1s (it has the same l as 2s). best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brai

[Pw_forum] Re : Re:Pseudopotential for Li

the range -0.20 to 1.0 best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] Xcrysden crashes!

ers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/ SISSA Webmai

[Pw_forum] Relaxation doesn't converge

h(i,j) < > epsp ) i.e. adding iforceh(*,*) where necessary. Could you please test this patch? best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] Relaxation doesn't converge

namics for the cell, hence there is no problem with cell_dofree. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] problem in DOS caluclattion

In data 03 settembre 2009 alle ore 10:31:09, dev sharma ha scritto: > i > have to give nbnd in scf /nscf file ??? > Thanks in advance, I you have already computed the scf calculation you can just do an nscf one with increased number of bands. best regards -- Lorenzo Paula

[Pw_forum] How to figure out machine accuracy

information on your "symmetry problem"; personally I doubt it is caused by insufficient diagonalization accuracy. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save

[Pw_forum] pw.x running but nothing happens

100% CPU, how much memory they are taking and so on. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ SISSA Webmail https:

[Pw_forum] pw.x running but nothing happens

n I solve this problem ? Probably the network connection is slow, use k-point parallelisation (pools) among different nodes, it is not as efficient as g-space parallelization, but it requires much less communication. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone:

[Pw_forum] Band structure calculation

index.php/Troubleshooting_(PWscf)#.27warning_:_N_eigenvectors_not_converged_27> (or < http://tr.im/y5mw>) best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save ita

[Pw_forum] Pw_forum Digest, Vol 27, Issue 32

bsections!) Don't be afraid to ask if you have some problem. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ SISSA Webmail https://web

[Pw_forum] performance of occupation='fixed' and ='smearing'

'. I have > set the same "nbnd" and "K_POINTS" for both. Dear Y.P.Wang, could you please specify better what you mean by "diagonalization step"? best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: ht

[Pw_forum] Spin polarisation for odd number of electrons

ns? Dear Shaptrishi, just set nspin=2 in the namelist, you will also have to use smearing in order to improve convergence. Have a look at the manual for details. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa

[Pw_forum] nelup and neldw in Qespresso

hi, if you have 21 electrons in total you cannot put 21 up and 21 down; this would make 42 total. A sensible choice is 11 up and 10 down. best regards P.S. please provide your affiliation when writing to this mailing list -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39

[Pw_forum] K Points and Band structures

to the size of the Brillouin zone, hence inversely proportional to the size of the cell. E.g. if you estimate that 6x6x6 k-points converge a certain calculation than 3x3x3 k-points will be converge a 2x2x2 supercell to exactly the same level. Best regards -- Lorenzo Paulatto SISSA &

[Pw_forum] The low usage of CUPs

're running it) my answer is the same as the last time. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] Pw_forum Digest, Vol 27, Issue 47

y for LSDA. Obsolescent: use multiplicity or tot_magnetization instead. it says quite clearly that nelec=nelup+neldw, again nelec is the total number of electrons. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: htt

[Pw_forum] occupations from input

quivalently: OCCUPATIONS 21.33 1.33 1.34 I hope it helps, best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ SISSA

[Pw_forum] Fortran runtime error

he amount of vacuum) 4. if you are using a computation cluster, run the code on more processors 5. if you are using a PC, buy more RAM 6. us cg instead of david diagonalization, but only as a last measure best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 s

[Pw_forum] Res: tetrahedron method

ngauss, independently from what you've used for the scf calculation. Incidentally, I hope you have not uses the tetrahedra method for structure optimization: it is explicitly deprecated in the input manual. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787

[Pw_forum] calculation of 'local' moments in a scf calculation

ied. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/

[Pw_forum] convert pseudopotential from Castep format to Pwscf format

ou can use it directly, without any conversion or converting it with uspp2upf.x from the upftools directory. On the other hand, the pseuso is normconserving I know of no tool that could do the conversion. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787

[Pw_forum] occupations from input

pin-up and 2 for spin-down. If you have manually set nbnd to any other number (I would use at least 4), you'll have to specify that many occupations (of course the higher ones will be zero). Best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paul

[Pw_forum] problem with projwfc.x

rself. The GIPAW may do something like this internally, but I don't know the details. But are you sure you do want it? The 4d electron in Titanium, in the DFT framework, has an energy higher than 5s 5p 6s and 6p; actually it is not even a bound state! best regards -- Lorenzo Paulatto SIS

[Pw_forum] problem with projwfc.x

bution. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] problem with projwfc.x

In data 14 settembre 2009 alle ore 17:38:29, dev sharma ha scritto: > and is this understanding right ??? yes, it is -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains ***

[Pw_forum] Energy convergence in a scf calculation

pare time, but not by a large amount. + best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brai

[Pw_forum] Energy convergence in a scf calculation

ver converge, unless forces are zero by symmetry. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] occupations from input

.00 > 3P 1 0.00 > 3D 2 0.00 Not at all. But keep in mind that a calculation for a charged system is a bit difficult to converge, especially with respect to the cell size. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz ww

[Pw_forum] compile QE

if you compile that specific file with lower optimization (you can do it by hand, copying the compilation line displayed by make but replacing -O2 or -O3 with -O0) it will probably work. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz ww

[Pw_forum] << Importing atomic coordinates in PWgui >>

t know if it's the only option. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] Is the constrain card avaible?

ant I can give you the experimental version for you to try, or you can use damped dynamics instead of bfgs. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save ita

[Pw_forum] Density functional for Van der Walls interactions

melist: london = .true. london_s6 = 0.75! this is the default london_rcut = 200.00 ! this is the default the meaning of s6 and rcut should be accordingly to V. Barone et al. J. Comp. Chem., 30, 934 (2009). I don't know if it is implemented in cp.x too. best regards -- L

[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

ation errors. I know it's not a great advice, but I would try a different version of the compiler, just to be sure. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.si

[Pw_forum] Geometry optimization does not converge

the convergence threshold if necessary 5. you can always try the damp algorithm instead of bfgs... I hope it helps, best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italia

[Pw_forum] how to improve the calculation speed ?

es a huge > performance degradation. If this is the case, reducing the number of pools will reduce the amount of memory required per node. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** sav

[Pw_forum] Pw_forum Digest, Vol 27, Issue 74

t parts, and set the discussion title to whatever it was before; this make it easier for other people to follow the discussion! -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save ita

[Pw_forum] Fw: isolated atom

In data 23 settembre 2009 alle ore 15:40:55, ali kazempour ha scritto: > But esspresso don't allow fixed occupation for spin-polarized Dear Ali, it does! You have to specify the occupations for spin up then, on a new line, for spin down. that's all cheers -- Lorenzo Paulatto SI

[Pw_forum] from electrons : error # 1 charge is wrong

can probably decrease ecutwfc a bit (like 25-30%), but your definitely should increase ecutrho consistently (about 8-12 times ecutwfc). best regards. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *

[Pw_forum] why SCF calculation for isolated atom is tricky

s, it is good idea. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] from electrons : error # 1 charge is wrong

f before you had an even number of electrons than it will become odd, i.e. if before you had an insulator than you will have a conductor. Keep in mind that you're not just replacing *one* atom, you're replacing one atom *per unit cell*. best regards P.S. I'm confused... are you Neel Sing? --

[Pw_forum] about OMP_NUM_THREADS

the case they will crash after a while. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] about OMP_NUM_THREADS

the effect it's meant to prevent! Finally, you cannot use the restart feature if you change the cutoff, you'll have to do a manual restart by copying the last atomic position. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http:

[Pw_forum] tot _magnetization value

Once you have logged in you can Set Digest Mode to Off to have the messages delivered as soon as they are posted. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://

[Pw_forum] error in scf calculation

hp/Troubleshooting_(PWscf)#pw.x_stops_with_.27inconsistent_DFT.27_error> best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] convergence test for chromium

fc keeping ecutrho fixed. Maybe you can fix ecutrho to 240 and see how low you can go with ecutwfc best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save ita

[Pw_forum] Error building q-e 4.1 with Ubuntu 9.10 beta

he #include outside the function (i.e. just under the other include) on my copy QE and it *still* works, could you please try to see if it solves the problem in ubuntu 9.04? best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://pe

[Pw_forum] scf calculation of isolated atom

have this limitation. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] error in atomic coordinates

tabs are bad only at the beginning of the line... There are still a few quirks with the coordinates parser, I am planning to fix them soon, but have no time at the moment. Sorry for the inconvenience. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 sk

[Pw_forum] write on local disk

upted job on the same nodes it does not really make much difference. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ SISSA

[Pw_forum] occupations fixed

on't you tell us your problem, instead of your guess for a solution? best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/

[Pw_forum] occupations fixed

ely must use *nosym=.true.*, and break the symmetry somehow, e.g. by specifying occupations from input, or tot_magnetization or multiplicity; or taking a slightly non-cubic unit cell. Best regards. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 s

[Pw_forum] How to consider more valence electrons in Pseudopotentials?

e having explored any other possibility. Change the input as following and it may work: 5 2S 1 0 2.00 0.00 1.60 1.60 2P 2 1 6.00 0.00 1.60 1.60 3S 2 0 2.00 0.00 2.40 2.40 3P 3 1 1.00 0.00 2.60 2.60 3D 5 2 -2.00 0.25 2.30 2.30 -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39

[Pw_forum] Relaxation of low symmetry lattices

nd nr2, which is weird as it is, by default, much smaller in your case. Anyway, if you set nr3 equal to nr1 it will use all the symmetry operations. For the symmetry experts: could you please check if the code behaviour is correct? cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trie

[Pw_forum] Relaxation of low symmetry lattices

incompatibility issue? I just told you, in my previous email. Yet I don't think it's a good idea, and the forces won't be zero anyway. Your lattice have lower symmetry than the FCC lattice (it is actually a supercell), hence you can only have zero forces up to the numerical accuracy. best regard

[Pw_forum] GIPAW pseudopotentials

ntinuously show > discontinuities, specifically at a radius of 15bohrs. Dear Peter, the wavefunctions are generated on a logarithmic radial grid, around 15 bohr the points are very coarse, btw how are you examining the wavfunctions? (there is not file_wfcncgen='..' in your input). best regards --

[Pw_forum] fhi2upf.x

On Sat, October 10, 2009 20:58, dev sharma wrote: > /home/dev/espresso-4.0.2/upftools/fhi2upf.x <39-Y.LDA.fhi> 39-Y.LDA.UPF Dear Dev, fhi2upf does not work like that. The correct syntax is: /whatever/fhi2upf.x 39-Y.LDA.fhi which would create 39-Y.LDA.fhi.UPF regards -- Lorenzo

[Pw_forum] About the input file for matdyn.x

On Sun, October 11, 2009 19:50, Reza Ebraahimi wrote: > a_0" or "a_0*b" ? Dear Reza, it is a_0, celldm(1) that is always used as internal unit of measure regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://peo

[Pw_forum] k points in epsilon.x

ine name in Italian (it is feminine in English, German, Spanish and others), on the other hand "Layla" is feminine in every language I'm aware of. You can avoid this kind of mistakes by calling people directly with their names, instead of using Sir/Madam. cheers -- Lorenzo Paulatto

[Pw_forum] Calculating projected density of states

In data 14 ottobre 2009 alle ore 19:02:33, dev sharma ha scritto: > second do nscf (with nbnd option ) This step is not necessary, unless you want to include more bands in the projection. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype:

[Pw_forum] total force ascend in the course of VC-relax

> atoms the vc-relax converged and the latter turns up error in the same > parameter . It happens with peculiar configurations, the easiest way to get rid of it is normally to increase the number of bands. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone:

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