NWChem input for eigenvalues and eigenvectors
MOES671_Advanced_Ab_Initio_Materials Design
NWChem input for eigenvalues and eigenvectors
1:38
nwchem basic structure relaxation
MOES671_Advanced_Ab_Initio_Materials Design
nwchem basic structure relaxation
2:33
Using VESTA to display the density from the DPLOT NWChem calculation or cube file.
MOES671_Advanced_Ab_Initio_Materials Design
Using VESTA to display the density from the DPLOT NWChem calculation or cube file.
0:46
Preparing NWChem input for calculation of a orbital in CUBE file format
MOES671_Advanced_Ab_Initio_Materials Design
Preparing NWChem input for calculation of a orbital in CUBE file format
2:35
Obtaining eigenvalues and molecular orbital eigenvectors from NWChem
MOES671_Advanced_Ab_Initio_Materials Design
Obtaining eigenvalues and molecular orbital eigenvectors from NWChem
1:38
Checking structure optimization with NWChem in the command line
MOES671_Advanced_Ab_Initio_Materials Design
Checking structure optimization with NWChem in the command line
4:07
Checking structure optimization with ase gui and NWChem
MOES671_Advanced_Ab_Initio_Materials Design
Checking structure optimization with ase gui and NWChem
1:59
Generating the total electron density in a CUBE file with NWChem
MOES671_Advanced_Ab_Initio_Materials Design
Generating the total electron density in a CUBE file with NWChem
1:25
Finding eigenvalues and eigenvectors in NWChem output
MOES671_Advanced_Ab_Initio_Materials Design
Finding eigenvalues and eigenvectors in NWChem output
2:45
Generating DOS from NWChem "final eigenvalues"
MOES671_Advanced_Ab_Initio_Materials Design
Generating DOS from NWChem "final eigenvalues"
1:50
Livestream von MOES671_Advanced_Ab_Initio_Materials Design 1.0 first steps in NWChem
MOES671_Advanced_Ab_Initio_Materials Design
Livestream von MOES671_Advanced_Ab_Initio_Materials Design 1.0 first steps in NWChem
7:44
Livestream von MOES671_Advanced_Ab_Initio_Materials Design 1.0 first steps in NWChem
MOES671_Advanced_Ab_Initio_Materials Design
Livestream von MOES671_Advanced_Ab_Initio_Materials Design 1.0 first steps in NWChem
51:46
0.4 create the compute folder link
MOES671_Advanced_Ab_Initio_Materials Design
0.4 create the compute folder link
5:57
0.3 Basic file handling in UNIX
MOES671_Advanced_Ab_Initio_Materials Design
0.3 Basic file handling in UNIX
12:58
0.2 Introduction to the Unix welcome screen
MOES671_Advanced_Ab_Initio_Materials Design
0.2 Introduction to the Unix welcome screen
7:35
0.1 Using SSH and MobaXterm to remote login
MOES671_Advanced_Ab_Initio_Materials Design
0.1 Using SSH and MobaXterm to remote login
8:19
Computing the DOS - part II
MOES671_Advanced_Ab_Initio_Materials Design
Computing the DOS - part II
40:51
Computing the DOS of Li in a 2x2x2 supercell and testing convergence of k-point density
MOES671_Advanced_Ab_Initio_Materials Design
Computing the DOS of Li in a 2x2x2 supercell and testing convergence of k-point density
49:54
How to change to isodensity value in vesta
MOES671_Advanced_Ab_Initio_Materials Design
How to change to isodensity value in vesta
6:18
Displaying the total charge density from a Cube file in VMD
MOES671_Advanced_Ab_Initio_Materials Design
Displaying the total charge density from a Cube file in VMD
6:30
Preparing Total Charge Density Post-Processing and computing the charge density with run_PP
MOES671_Advanced_Ab_Initio_Materials Design
Preparing Total Charge Density Post-Processing and computing the charge density with run_PP
6:15
SCF calculations on the H2 molecule for different binding distances between the H atom
MOES671_Advanced_Ab_Initio_Materials Design
SCF calculations on the H2 molecule for different binding distances between the H atom
29:20
Optimizing the structure of a H2 molecule in a big box calculation
MOES671_Advanced_Ab_Initio_Materials Design
Optimizing the structure of a H2 molecule in a big box calculation
12:01
Analysing the error messages from QuantumESPRESSO and fixing the input file to successfully run it.
MOES671_Advanced_Ab_Initio_Materials Design
Analysing the error messages from QuantumESPRESSO and fixing the input file to successfully run it.
9:28
Copy the QE pseudopotential folder into a user folder
MOES671_Advanced_Ab_Initio_Materials Design
Copy the QE pseudopotential folder into a user folder
2:38
Prepare a simple one atom in a big box calculation for QuantumESPRESSO
MOES671_Advanced_Ab_Initio_Materials Design
Prepare a simple one atom in a big box calculation for QuantumESPRESSO
16:53