[QE-users] Question about NEB

Hello I'm attempting to calculate Mg ion vacancy migration inside Pyrope unit cell. System has total 159 atoms, beginning and end geometry is optimized. I attached input file in this email. For intermediate image, I'm using one coordinate that I acquired from crashed NEB case. This is not

[QE-users] Pressure/Stress in vc-relax calculation

Dear all, I'm proceeding with a vc-relax calculation with conv_thr = 10-6 ; energy and force default values. The pressure goes to zero but at the last structure the pressure increases to ~ -8 kbar. Since the pressure is negative one must think that the cell is expanding, but what it is observed

[QE-users] end-of-file fortran error in gipaw nmr calculation

Hi all, I'm trying out an example nmr calculation on a quartz system using gipaw (source of examples, input files). The SCF runs fine, but running the gipaw.x nmr calculation I get the following

Re: [QE-users] Calculate phonons only at the interface

If your idea is to select a subset of atoms and compute the dynamical matrix for that subset of atoms only, I do not think you wiell ever get reasonable numbers. Paolo On Tue, Nov 5, 2019 at 7:06 PM thorgalg wrote: > Dear Christian, > > I spend the last two weeks testing this setting

Re: [QE-users] On the use of the modified Becke-Johnson (TB09) functional

Dear Fabio, I added some lines in the attached file 'Modules/xc_mgga_drivers.f90' so that, by replacing it with the original one, you should be able to set the c parameter in tb09. You can do it directly into that module by setting the initial value of cc_param or in any part of the program by

[QE-users] Error in routine cdiaghg (1590): S matrix not positive definite

Dear QE community, I am using QE 6.4.1 to calculate band structure of SbBiTe. However, an error appeared: ... ... ... The potential is recalculated from file : ./bulk.save/charge-density Starting wfcs are 270 randomized atomic wfcs + 20 random wfcs Checking if some PAW data can