[Pw_forum] error while installing QE
sir, while i have fortran 95 installed in my system. but when i tried to install QE in ubuntu , it couldn't identify the fortran 95 compiler and thus refused to run as expected. pls ?help me over this problem. Amrit -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120511/db799224/attachment.htm
[Pw_forum] Shift in K points
On Thu, 2012-05-10 at 16:55 +0530, manoj narayanan wrote: > Can any one tell in detail about shift in k point mesh, > like what and why it is ? and off course any relevant > reference regarding this will also be helpful. any "historic" reference on k-points (Chadi and Cohen, Monkhorst and Pack) will be helpful P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] Choosing awin for planar average calculations
On Thu, 2012-05-10 at 08:03 -0700, Izaak Williamson wrote: > > I want to calculate the planar average of potential along a certain > direction for a bulk supercell. Could anyone tell me how to choose the > value for awin (window size for macroscopic averages)? a lattice parameter of the original cell? P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] Errors in PS-KS equation
On Fri, 2012-05-11 at 00:12 -0400, jia chen wrote: > > I am trying to make a norm-conserving pseudopotential of Ti with sp > semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. the generation of multiple-projector norm-conserving PPs is actually NOT properly implemented. You should try to generate single-projector PPs instead P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] Errors in PS-KS equation
Dear jia chen Please look carefully at this file YourQE/atomic_doc/pseudo-gen.pdf HTH Giuseppe On Friday 11 May 2012 06:17:37 jia chen wrote: > Sorry, there is a mistake in the input in last email. The last line should > be > 3D 3 2 2.00 0.00 1.30 1.30 > Without this mistake, I am still not able to make a pseudopotential without > Errors in PS-KS equation. > > On Fri, May 11, 2012 at 12:12 AM, jia chen wrote: > > Hello Everyone, > > > > I am trying to make a norm-conserving pseudopotential of Ti with sp > > semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I > > played around cutoffs a lot, but failed to find a way out. Following is > > my input file, any idea or comment will be appreciated. > > > > &input > > > >title='Ti', > >zed=22, > >rel=1, > >config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0', > >iswitch=3, > >dft='pbe' > > > > / > > &inputp > > > >pseudotype=2, > >file_pseudopw='Ti.pbe-nc-tm.UPF', > >author='TM', > >lloc=2, > >nlcc=.true., > >tm=.true. > > > > / > > > > 5 > > 3S 1 0 2.00 0.00 1.00 1.00 > > 3P 2 1 6.00 0.00 1.20 1.20 > > 4S 4 0 2.00 0.00 1.30 1.30 > > 4P 5 1 0.00 0.00 1.80 1.80 > > 3D 3 2 1.00 0.00 1.30 1.30 > > > > > > -- > > Jia Chen -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
[Pw_forum] DOS per eV/volume
*Dear Guido, Thank you very much for your reply to my question on calculating DOS per eV per volume. As far as I remember, there is a factor of 4(pi)^3 for calculating the DOS per volume. Even the following post mentions it. So, I was wondering whether I should divide DOS just to unit cell or unit cell/ 4(pi)^3. As I wrote, there is a factor of 100. I appreciate your help. Yours P Shok Usually:*>* DOS(E) dE = number of energy levels in the energy range from E and E+dE*>**>* and according to this definition*>* \int_E0^E1 DOS(E) dE = total number of states between E0 and E1*>* (adimensional).*>**>* This is what the dos.x executable included in Quantum-ESPRESSO computes.*>**>* According to the above definition:*>**>* DOS(E) = \sum_n \int delta(E - E_n(k_x,k_y,k_z)) dk_x dk_y dk_z *V / (4*>* \pi^3)*>**>* If you carefully read the chapter 8 of Ashcroft-Mermin, it says:*>* "one can define a density of levels per unit volume (or "density of*>* levels" for short)."*>* and Eq. (8.57) (provided we're looking to the same edition!) is exactly*>* the definition you gave*>* (so, "per-unit-of-volume" definition).*>**>* Giovanni* -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120511/810accd9/attachment.htm
[Pw_forum] occupations
Boron nitride nanotube, peut-?tre?
These beasts have a pretty large band gap, so that you should be able to used
fixed occupations without any problem.
For instance, by googling I've found this:
http://iopscience.iop.org/0295-5075/28/5/007
HTH
GS
Il giorno 10/mag/2012, alle ore 17.37, Lorenzo Paulatto ha scritto:
> On Thu, 10 May 2012 17:11:45 +0200, bf azi wrote:
>> Which "occupations" better for "BNNT"?
>> ("smearing" or "fixed")
>
> Dear Bani,
> it depends, what is a BNNT?
>
>
> --
> Lorenzo Paulatto -- Paris
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[Pw_forum] Errors in PS-KS equation
Sorry, there is a mistake in the input in last email. The last line should be 3D 3 2 2.00 0.00 1.30 1.30 Without this mistake, I am still not able to make a pseudopotential without Errors in PS-KS equation. On Fri, May 11, 2012 at 12:12 AM, jia chen wrote: > Hello Everyone, > > I am trying to make a norm-conserving pseudopotential of Ti with sp > semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I > played around cutoffs a lot, but failed to find a way out. Following is my > input file, any idea or comment will be appreciated. > > &input >title='Ti', >zed=22, >rel=1, >config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0', >iswitch=3, >dft='pbe' > / > &inputp >pseudotype=2, >file_pseudopw='Ti.pbe-nc-tm.UPF', >author='TM', >lloc=2, >nlcc=.true., >tm=.true. > / > 5 > 3S 1 0 2.00 0.00 1.00 1.00 > 3P 2 1 6.00 0.00 1.20 1.20 > 4S 4 0 2.00 0.00 1.30 1.30 > 4P 5 1 0.00 0.00 1.80 1.80 > 3D 3 2 1.00 0.00 1.30 1.30 > > > -- > Jia Chen > > > -- Jia Chen -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120511/1a26b3b6/attachment.htm
[Pw_forum] Errors in PS-KS equation
Hello Everyone, I am trying to make a norm-conserving pseudopotential of Ti with sp semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I played around cutoffs a lot, but failed to find a way out. Following is my input file, any idea or comment will be appreciated. &input title='Ti', zed=22, rel=1, config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0', iswitch=3, dft='pbe' / &inputp pseudotype=2, file_pseudopw='Ti.pbe-nc-tm.UPF', author='TM', lloc=2, nlcc=.true., tm=.true. / 5 3S 1 0 2.00 0.00 1.00 1.00 3P 2 1 6.00 0.00 1.20 1.20 4S 4 0 2.00 0.00 1.30 1.30 4P 5 1 0.00 0.00 1.80 1.80 3D 3 2 1.00 0.00 1.30 1.30 -- Jia Chen -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120511/0ac21e90/attachment.htm
