Topics

1

Installation and License Questions / Running error

« on: June 11, 2019, 10:03 »

Hi；
Once I run it, there is one problem shown in the attached picture. And stop running immediately.
What is the problem

2

General Questions and Answers / Electron temperature

« on: February 29, 2016, 21:51 »

Does "electron temperature" in New Calculator mean molecular dynamics simulations or does it mean that the structures were relaxed from high temperatures or else?

3

General Questions and Answers / Why there is no temperature dependance of Total Energy

« on: July 18, 2014, 16:52 »

Dear Sir:
Now I have a problem that I want to see the function of temperature on the elastic modulus of MoS2 monolayer. I have the simple orthorhombic lattice style.
So I simulated Total Energy at various temperatures of my unit cell (6 atoms) applied by different strain, 0%, -1%, 1%. But for different temperatures, their total energy are completely the same at the same strain. I tried different calculation methods (LDA, GGA, Extended Huckel, SK) but all of them gave me the same results that the Total Energy has no dependance on Temperature. But the total energy given by different methods have a big difference. What's my problem?