{5} Accepted, Active Tickets by Owner (Full Description) (8 matches)

List tickets accepted, group by ticket owner. This report demonstrates the use of full-row display.

fgygi (8 matches)

Ticket Summary Component Milestone Type Created
Description
#3 JD algorithm with default ecutprec is unstable in some situations Qbox defect 2015-08-30

When using the JD algorithm for wf_dyn, the algorithm is unstable for some systems.


#4 Cannot load wavefunction_velocity when using multiple k-points that include k=0 Qbox defect 2015-08-30

Loading a sample containing a wave function velocity and multiple k-points, including the k-point k=0, causes a crash in a subsequent run. Debugging with gdb shows that non-zero k-points cannot be added when reading the wavefunction velocity in WavefunctionHandler.C. Observed with a 3x3x3 k-point set including k=0, loading a sample saved in a previous BO MD simulation.


#19 Torsion constraints cannot be enforced for an angle of 180 degrees Qbox defect 2016-10-20

Torsion constraints with an angle of 180 degrees cannot enforced. The enforce function ends with a message signaling no convergence. The jump of the angle from 180 to -180 near 180 may be the cause of the lack of convergence.


#21 BIsection calculation crashes if wave function has zero size Qbox defect 2017-02-10

Using the bisection command in a situation where the wave function has zero size causes a crash.


#22 Inconsistent <etotal_int> and <etotal> when net_charge is non-zero Qbox defect 2017-02-10

The value of <etotal_int> does not match <etotal> at convergence when net_charge is non-zero.


#23 CG cell optimizer causes abort when reaching full convergence Qbox defect 2017-03-01

When running a cell optimization to full convergence using cell_dyn = CG, the program crashes with the message:

qb: LineMinimizer.C:71: double LineMinimizer::interpolate(): Assertion `new_alpha >= alpha_low && new_alpha <= alpha_high' failed. [c40:26880] * Process received signal * [c40:26880] Signal: Aborted (6) [c40:26880] Signal code: (-6)

Observed in cell optimization of Al2O3 corundum in rhombohedral primitive cell (10 atoms) with 6x6x6 k-points


#1 PSDA algorithm not implemented for non-zero k-points Qbox enhancement 2015-08-30

The wf_dyn = PSDA algorithm is not implemented for complex wave functions.


#2 MLWF calculation not implemented for non-zero k-points Qbox enhancement 2015-08-30

The calculation of Maximally Localized Wannier Functions is not implemented for non-zero k-points.


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