Re: [Pw_forum] pwscf generates duplicate k-points

On Thu, Dec 17, 2015 at 6:45 PM, Nicola Marzari wrote: All: we should put a note in the output that states this? > or print only half of the k-points in the LSDA case. This is actually what is done for xml output. It may break some scripts that read the output, though.

Re: [Pw_forum] How to choose acoustic-sum-rule?

is your system 0-dim ? is it fully relaxed ? stefano On 17/12/2015 15:31, yin li wrote: Dear QE community, I wonder if there is a rule to choose acoustic sum rule. I set very tight convergence criterion for both pw.x (conv_thr = 1.0D-10) and ph.x(tr2_ph=1.0d-16). When I applied

Re: [Pw_forum] pwscf generates duplicate k-points

Dear Ron, for spin polarized calculations, the two identical k-points are actually storing the spin-up and spin-down bands respectively. So it's all good, but indeed weird looking. All: we should put a note in the output that states this? nicola On

Re: [Pw_forum] pwscf generates duplicate k-points

On Thu, Dec 17, 2015 at 12:14 PM, Cohen, Ronald wrote: > The attached input gives duplicate k-points: > with > K_POINTS automatic > 2 2 2 0 0 0 > > number of k points=12 gaussian smearing, width (Ry)= 0.0020 >cart. coord. in units 2pi/alat

[Pw_forum] pwscf generates duplicate k-points

The attached input gives duplicate k-points: with K_POINTS automatic 2 2 2 0 0 0 number of k points=12 gaussian smearing, width (Ry)= 0.0020 cart. coord. in units 2pi/alat k(1) = ( 0.000 0.000 0.000), wk = 0.125 k(2) = (

[Pw_forum] Tutorial on high-throughput computations, and new AiiDA release

Dear all, a new version of *AiiDA (v0.5.0) is now available for download*. You can find more information and download instructions at http://www.aiida.net/?page_id=264 Also, we are going to hold a *MARVEL/MaX/Psi-k "Tutorial on high-throughput computations: general methods and applications

Re: [Pw_forum] How to choose acoustic-sum-rule?

On Thursday, December 17, 2015 03:31:02 PM yin li wrote: > When I applied asr="simple", the frequencies of the first 3 modes are not > equal to zero, but a relatively small negative value. The low-frequency > modes are affected, and there is no change in frequency number of > high-frequency modes.

[Pw_forum] what is cholesky problem? created problem.. could you please help me..

what is "error in routine adiaghg(707): problem calculating cholesky"? How it can be resolved? It arises after 7 cycles of relax calculation. On 17 Dec 2015 9:25 am, "gyanu khatri" wrote: > > what is "error in routine adiaghg(707): problem calculating cholesky"? How > it

[Pw_forum] How to choose acoustic-sum-rule?

Dear QE community, I wonder if there is a rule to choose acoustic sum rule. I set very tight convergence criterion for both pw.x (conv_thr = 1.0D-10) and ph.x(tr2_ph=1.0d-16). When I applied asr="simple", the frequencies of the first 3 modes are not equal to zero, but a relatively small negative

Re: [Pw_forum] Error during linking pw.x with fftw3 (conflict with native fftw?)

Dear Paolo, Thanks for the hint. The fix you pointed out is correct, it works. However, I've got another error when compiling pw.x related to the function esm_cft.f90. Taking advantage of your post, I've looked at the qe-forge page and found a fix (11758) to the above function at

Re: [Pw_forum] What is the displacement unit in dynamical matrix file?

Dear Dr. Lorenzo Paulatto, Thank you very much for your kind answer! Best Regards, Yin Dr. Yin Li Department of Biophysics,Medical School, University of Pecs, No.12 Szigeti Street, Pecs, H-7624, HUNGARY Phone: +36-72-535271/36271 ___ Pw_forum

Re: [Pw_forum] Error in routine read_rho_xml (1): dimensions do not match

Hi, May be because, you have changed ecutrho from 320 Ry (in scf) to 160 Ry (in nscf). Surender Kumar > Dear all, > > I am now calculating the DOS of CsPbI3 using espresso-5.2.0 and would like > to know the contribution of each atom. I succeeded in the calculation of > Pb2+ and I3-, but I

Re: [Pw_forum] Charge Density Difference Calculation problem

On Thursday, December 17, 2015 09:32:04 AM luca maggi wrote: > Serial version > Reading header from file slub_no_hubb.charge > At line 119 of file plot_io.f90 (unit = 4, file = 'slub_no_hubb.charge') > Fortran runtime error: Bad integer for item 1 in list input Well, how did you generate

Re: [Pw_forum] What is the displacement unit in dynamical matrix file?

On Thursday, December 17, 2015 11:04:47 AM yin li wrote: > Dear QE community, > > I wonder what is the unit of the displacement vector in dynamical matrix > file? alat or angstrom or bohr? Neither: the displacements are normalized. How much the atoms move depends on their mass (i.e. there could

[Pw_forum] What is the displacement unit in dynamical matrix file?

Dear QE community, I wonder what is the unit of the displacement vector in dynamical matrix file? alat or angstrom or bohr? For example: Diagonalizing the dynamical matrix q = (0.0 0.0 0.0 )

[Pw_forum] Charge Density Difference Calculation problem

Dear All, I'm trying to calculate the charge density difference between the same structure with and without the hubbard correction term. I have calculated already the charge density for the two structure. The input file for getting the difference is : / iflag = 3 , nfile = 2

[Pw_forum] pp.x error

Hello all,I got this error when I run pp.x to extract charge plot:Error in routine chdens (1): incompatible gcutm or dual or ecut ecut and ecutrho are all the same for my systems but I do no know what are  gcutm & dual. Best,JaretASU___ Pw_forum mailing

Re: [Pw_forum] PW.X list of exit codes

You are right. Actually that exit code is issued by mpirun. I should run pw.x without mpirun to see the pw.x exit code. Sincerely yours Parham On Dec 17, 2015 10:58 AM, "Paolo Giannozzi" wrote: > 65 is not one of the error codes set by pw.x IIRC. See the header of >

Re: [Pw_forum] (no subject)

On Thursday, December 17, 2015 09:25:26 AM gyanu khatri wrote: > what is "error in routine adiaghg(707): problem calculating cholesky"? How > it can be resolved? It arises after 7 cycles of relax calculation. Dear Gyanu, it is difficult to say without further details. kind regards -- Dr.