[Pw_forum] Problem with ld1.x

Hello all, I am having a hard time understanding this error in ld1.x %% Error in routine ld1_setup (4): no all electron for this ps

Re: [Pw_forum] Problem with ld1.x

Thank you, I have tried before with atomPAW, but I have given that up. It seems that there is more experience shared with ld1.x in the literature so I thought I should give it a try. So, to be clear, when you say all-electron list you mean this: config='[Kr] 4d5 5s1' ? Quoting Lorenzo

Re: [Pw_forum] Problem with ld1.x

Ok, now I get it. I needed to include a 5p0 state that the pslibrary suggests in the all-electron list. The calculation has been completed with just one warning: Warning: n=3, l=2 expected 0 nodes, found 1 Setting wfc to zero for this iteration (This warning will only

Re: [Pw_forum] Problem with ld1.x

Ok, I am closer to understanding the difference between projectors, unoccupied states and bound/unbound states. So, I have tried different options and I can't seem to make a nodeless PS for the 3d state: --- Warning: n=3, l=2

Re: [Pw_forum] Problem with ld1.x

Dear Lorenzo Paulatto, The point of putting the 3d state into the valence is so that I can perform electronic minimization with a core-hole. I am using two starting configurations provided by pslibrary. One of them is actually the one you suggested.

Re: [Pw_forum] Problem with ld1.x

Dear Giuseppe Mattioli, It was my impression that if I put the Mo 3d state in the valence and then somehow remove one electron during minimization, I could relax the core hole too. I guess this is not possible. I will probably take your advice on all-electron calculations. Thank you.

[Pw_forum] Plotting phonon dispersion

Hello all, I am using ph.x to get the phonon frequencies and dynamical matrices for an epw.x calculation, however, I would like to plot my phonon dispersions from the ph.x calculation for far, as for example is shown in http://epw.org.uk/Documentation/B-dopedDiamond I am lost as to how I

Re: [Pw_forum] Plotting phonon dispersion

Thank you Vahid Askarpour. I have two questions: a) Is there a problem if I don't specify amass? b) I have already done this procedure using the following files: ph.x: prefix = 'Si', epsil= .false., fildyn = 'diam.dyn', ldisp= .true. fildvscf = 'dvscf' nq1=6,

Re: [Pw_forum] Plotting phonon dispersion

Thank you. That makes sense. Eleni Quoting Vahid Askarpour : > a) If you skip amass, I think the codes use the mass in the previous runs. > > b) Did you use ibrav=0 in the scf run? The high-symmetry points you > defined are for ibrav=2. Otherwise, just specify the

Re: [Pw_forum] Plotting phonon dispersion

Ok, I am confused again. I used ibrav=0 in the scf run that eventually gave me the error in matdyn.x. I am running it again. This time I've used, - ibrav = 6, celldm(1) = [..] celldm(3) = [..] -- in the scf. It's good to know if this is more possible to work as

[Pw_forum] LPZ functional in ld1.x

Hello all, Does anyone know what the LPZ XC functional is? scalar relativistic calculation atomic number is 42.00 dft =LPZ lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 Exchange-correlation = LPZ ( 0 1 0 0 0 0)

Re: [Pw_forum] Problems computing cholensky

Hello Laurens Siemons, Although I am not one of the experts, I had the same problem in one of the scf runs I was doing for a GW calculation. Because of the high number of bands and ecutwfc that I needed to use and in order to get any results, I had to run the simulation on 100 cores. The

[Pw_forum] Relax keeping orthogonality

Dear all, Are there any options for relaxing the atomic positions and optimize the cell without changing the corners between the vectors? Thank you Eleni ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[QE-users] M45 edges in Xspectra

Dear all, Is it possible to use Xspectra for M45 edges? It is mentioned in the slides, but I don't see it in the INPUT file. Regards -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@auth.gr - tel:+30 2310 998109

Re: [QE-users] Format of filp output file in bands.x

Hello all, I have managed to make a script that takes out the results after going through the source code, however, I see now that for each k-point the occupied bands may differ and this complicates things a bit for me. Is there any other way to make a plot of the momentum matrix elements

[QE-users] Format of filp output file in bands.x

Hello everyone, Is there a guide on the format of the filp file in the bands.x calculation for me to parse it? Regards, Eleni -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@auth.gr - tel:+30 2310 998109

[QE-users] 2D band surface plot

Hello everyone, Do you have an example with a grid used for 2D surface plot in bands.x? I am getting some really strange output. Regards, Eleni -- Dr. Eleni Chatzikyriakou Computational Physics lab Aristotle University of Thessaloniki elch...@auth.gr - tel:+30 2310 998109

Re: [QE-users] Format of filp output file in bands.x

So, I've managed to bring the file into the format: kx ky kz 20(??) 1(??) and the rest of the columns. My bands are 64, the columns are 2642. My k-points are 225. Any clues??? Thank you. Eleni Quoting elch...@auth.gr: Hello everyone, Is there a guide on the format of the filp

Re: [QE-users] 2D band surface plot

Dear Oleksandr Motornyi, If you mean for the energy, I am around the fermi level, but not exactly there. If you mean for ky, it is the result exactly as I got it from the .dat file. Regards, Eleni Quoting Oleksandr Motornyi : What does look strange to me is scale on your plot. SCF

Re: [QE-users] Three-dimensional plot of a band structure

Lorenzo Paulatto, Thank you so much. Using k-points from matplotlib instead of those from the Wannier90 tool I was using worked perfect. Regards, Eleni Quoting elch...@auth.gr: Hello everyone, Do you have an example with a grid used for 2D surface plot in bands.x? I am getting some