Re: [Pw_forum] NiZn ferrite - magnetic moment

Respected AriesThank you, i will check for convergence and see whether i can use PAW without LDA+U for this system.regards Chaitanya Varma M   On Monday, 5 October 2015 7:52 PM, Arles V. Gil Rebaza wrote: Dear Chaitanya, are you sure that this values, describe

[Pw_forum] Total potential under Berry phase electric field

Dear all, I plotted the total potential (bare + Hartee + xc) for MgO under finite electric field applied via Berry Phase approach. This is basically example 09 in CPV/examples and I run the same calculation also using PWscf. Attached is the result. In particular the macroscopic average of

[Pw_forum] Irregular phonon dispersion

I am trying to calculate phonons in monolayer (ML) mos2 along high symmetry paths, I am using the same input file that gave me a good electronic band structure. I am using espresso-5.1. The scf and ph input files are pasted below. I have also attached a .tif file of the dispersion, please notice

Re: [Pw_forum] NiZn ferrite - magnetic moment

Dear Chaitanya, are you sure that this values, describe fine your system ecutwfc = 80 , ecutrho = 320 Have your test the convergence of this parameters. And your calculation crahs because: forces for this U_projection_type not implemented. with PAW pseudopotentials Best Arles V. Gil Rebaza

[Pw_forum] Good values for Dispersion interactions parameters

Dear all How to take good values of london_s6 and london_rcut for bulk Iridium (total atoms:72). Similarly, how to determine landon_s6 and london_rcut values for Iridium using any mathematical formula instead of taking default values from the QE keywords list. Any suggestions are valuable to me.

Re: [Pw_forum] Cohesive energy of bulk Iridium

Dear sir, I have done calculations according your suggestions. I got cohesive energy at 0 K is as follows. 934.7 kJ/mol 749.6 kJ/mol (with dispersion correction) 731.7 kJ/mol (with 2x2x1 k-point) 670.0 kJ/mol (Experiment at 0 K) I increased plane wave cutoff to 35 to 40 Ryd., there is no change