Using different Multiplicity values
Depending on the system type you can chance the values. See parameters tot_magnetization, starting_magnetization(i), i=1,ntyp. However, it should be two/three different input files. Also have a look at this answer in research gate
https://www.researchgate.net/post/Quantum_Espresso_users_Do_you_know_how_to_enforce_triplet_multiplicity_in_a_PWscf_calculation.
Thank you
When I run code to calculate electric dipole of Halide Perovskite, It always said, HYBRID XC not implemented in CPV. How can I solve this problem?
02 March 2015 6,258 1 View
When I started to run the Quantum espresso Software, It says this error MPI_ABORT was invoked on rank 6 in communicator MPI_COMM_WORLD with errorcode 0. NOTE: invoking MPI_ABORT causes Open MPI...
01 February 2015 5,939 7 View
For calculating ground state energy of CH3NH3PbI3 by using Quantum espresso.
01 February 2015 3,444 5 View
I am trying to run Quantum Espresso software. But it says " /home/tikaram/espresso-5.0.2/PW/examples/example01 : starting This example shows how to use pw.x to calculate the total energy and the...
31 December 2014 8,840 7 View
How to develop investments in renewable energy sources?
08 August 2024 5,112 3 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...
30 July 2024 9,824 2 View
I am looking to predict some production for future onshore wind energy production in Portugal, is there any database with info of performances of the existing wind farms in the country? something...
28 July 2024 1,750 1 View
I have different polymer solutions and I hypothesize that water molecules are retained based on the water-polymer interactions, so the amount of free water is less to intercat with drug tablet....
28 July 2024 9,545 6 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View
The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.
25 July 2024 9,976 3 View
I am an undergraduate mechanical engineering student seeking suggestions on topics related to either thermodynamics, fluid mechanics, heat transfer or renewable energy for my final year project....
24 July 2024 4,058 5 View
Is it feasible to employ an artificial sun in the experimental investigation of concentrated solar energy systems, specifically linear Fresnel systems? If the answer is affirmative, what type of...
22 July 2024 9,710 6 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View