Phonons in Copper
Posted: Fri Jun 18, 2010 3:08 pm
Dear All,
As part of my very first project with abinit, I'm aiming at reproducing the complete phonon dispersion curve of Copper using the LDA Trouilliers-Martins norm-conserving pseudopotential. Following the instructions given in the second tutorial on Response Functions and in the first part of the tutorial on electron-phonon interactions (elphon), I produced the attached input script for calculating the DDBs with the 2DTE for each phonon perturbation q. Furthermore, I used the set of q point mesh adjusted to the k point mesh used for the electronic structure as outlined in the Response function tutorial 2. However, by the time the code starts calculating the 3rd DDB, it crashes with the following error:
I also repeatedly get the following worrying warning message in my log file:
Any input as to why this happens would be greatly appreciated, but bear in mind that I'm still a neophyte to ABINIT and DFT in general, so please be patient with me!
Thank you!
As part of my very first project with abinit, I'm aiming at reproducing the complete phonon dispersion curve of Copper using the LDA Trouilliers-Martins norm-conserving pseudopotential. Following the instructions given in the second tutorial on Response Functions and in the first part of the tutorial on electron-phonon interactions (elphon), I produced the attached input script for calculating the DDBs with the 2DTE for each phonon perturbation q. Furthermore, I used the set of q point mesh adjusted to the k point mesh used for the electronic structure as outlined in the Response function tutorial 2. However, by the time the code starts calculating the 3rd DDB, it crashes with the following error:
Code: Select all
ITER STEP NUMBER 1
Non-SCF iterations; k pt # 1 k= -0.05000 -0.10000 0.00000 band residuals:
cgwf3 : enter
not treated in sg_fourwf
leave_new : decision taken to exit ...I also repeatedly get the following worrying warning message in my log file:
Code: Select all
hdr_check: WARNING -
Restart of self-consistent calculation need translated wavefunctions.
Indeed, critical differences between current calculation and
restart file have been detected in:
* the number, position, or weight of k-points
* the format of wavefunctions (istwfk)Any input as to why this happens would be greatly appreciated, but bear in mind that I'm still a neophyte to ABINIT and DFT in general, so please be patient with me!
Thank you!