I used following unit cell vectors and kgrid, there was an error as show
below.
But when I changed the kgrid in z direction to 45, the error was gone. But
it is unphysical,since that direction is mostly vaccum region.
Does this error have any relation with settings of kgrid?
Many thanks.
Jiakang
===
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
===
====
outcell: Unit cell vectors (Ang):
23.878500 0.000000 0.000000
0.000000 12.882500 0.000000
0.000000 0.000000 8.000000
outcell: Cell vector modules (Ang) : 23.878500 12.882500 8.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 2460.9182
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 288 x 160 x 100 = 4608000
InitMesh: Mesh cutoff (required, used) = 400.000 402.043 Ry
* Maximum dynamic memory allocated = 222 MB
stepf: Fermi-Dirac step function
Stepf: Incorrect step function
ERROR STOP from Node: 3
Stepf: Incorrect step function
ERROR STOP from Node: 1
Stepf: Incorrect step function
===========
