Search found 4 matches
- Tue Nov 27, 2012 1:26 pm
- Forum: Ground state
- Topic: help to define polarization direction
- Replies: 0
- Views: 1365
help to define polarization direction
Dear all I have a problem to interpret the direction of berry phase polarization. For instance, the results from my calculation of BiGaO3 polarization (using Berry phase) which is show below ########################################################################################## Polarization in ca...
- Tue Nov 27, 2012 7:21 am
- Forum: Response calculations
- Topic: problem about direction of berry phase polarization
- Replies: 0
- Views: 1920
problem about direction of berry phase polarization
Dear all I am now trying about the calculations of spontaneous polarization of PbTiO3 and BiGaO3 using Berry phase method. First, I calculated the polarization of PbTiO3 (equilibrium structure). After atomic positions and lattice parameters have been relaxed (first relax only atomic positions and th...
- Mon Nov 26, 2012 10:09 pm
- Forum: Response calculations
- Topic: Berry Phase Wrong direction of Polarization
- Replies: 0
- Views: 1673
Berry Phase Wrong direction of Polarization
Dear all I am now trying about the calculations of spontaneous polarization of PbTiO3 and BiGaO3 using Berry phase method. First, I calculated the polarization of PbTiO3 (equilibrium structure). After atomic positions and lattice parameters have been relaxed (first relax only atomic positions and th...
- Wed Jun 29, 2011 9:58 am
- Forum: Ground state
- Topic: Convergence with respect to TSMEAR
- Replies: 1
- Views: 3112
Re: Convergence with respect to TSMEAR
Hi Boris! i have the same problem, i am trying to make the convergence test of C60 with respect to tsmear using occopt 3 and 7. In both occopt 3 and 7 cases, the results show the systems have lower energy with higher tsmear. But with high tsmear, the density of states exhibit that C60 have metallic ...