Topics

1

General Questions and Answers / Optimization using initial steps

« on: January 15, 2018, 06:07 »

using initial steps  for dft calculation greatly reduces the time when we have to calculate for a higher mesh cutoff,  but can we apply the same technique for geometry optimization
....e.g only varying the mesh cutoff in the calculator and making use of previous calculations by using  initial steps and then using the optimizer

2

General Questions and Answers / photocurrent

« on: January 9, 2018, 20:21 »

how do we test the convergence for photocurrent calculation.
also is the bias volatge applied  to the left and right electrodes in the device calculator setting applicable during photocurrent analysis

3

General Questions and Answers / device k-point convergence

« on: January 9, 2018, 20:17 »

for a device configuration we calculate the k-points for the electrodes and then the centeral region ...it was mentioned in a forum that since the centeral region is non periodic the k-point in the c direction is automatically kept as 1
but when we calculate the configuration as a device then  how do we set the k-points for the device  along  a,b & c  ...also in the tutorial although the convergence is at a much lower value for electrode at  11 along c the value of 51 is taken.

4

General Questions and Answers / Nanowire direction

« on: December 29, 2017, 11:50 »

how to create nanowires with direction such as [001] & [010]

5

General Questions and Answers / nanowire

« on: November 29, 2017, 15:57 »

How do we create nanowire from bulk with tetragonal structure ....do i need convert the lattice to simple cubic fractional and then create the nanowire or keep the setting as cartesian in lattice parameters  and change it to simple cublic before creating the nanowire

6

General Questions and Answers / Nanowire (001)

« on: October 15, 2017, 13:06 »

how do i create nanowires in the direction (001) ......I have tried using surface(cleave).....tried matching the nanowire created from the nanowire plugin and using surface cleave for (100)  ,however there still seems to be some difference ....i am unable to control the surface energy and i have to delete atoms to construct the proper nanowire

7

General Questions and Answers / device from bulk

« on: September 15, 2017, 11:23 »

How is the Zn-ZnO-Zn device in  transport calculation tutorial created.
I've tried using Zn and ZnO(hexagonal) to create the interface ,also made changes with the  shift surfaces( and select surface but could not achieve the same result as in the tutorial.