Can anybody know how to compile SIESTA 3.2 parallely?

More Amrish Sharma's questions See All

Regarding Band gap calculation in siesta ?

Heloo All, I want to study the electronic properties of double wall carbon nanotubes using SIESTA code. For that purpose i calculate the band gap. My band gap value differs from the literature....

10 November 2019 547 3 View

How to calculate spin multiplicity in siesta ?

Dear All.... I want to calculate the spin multiplicity of the hybrid carbon nano structure. My complex contains 220 carbon atoms and 36 hydrogen atoms. please suggest me how can i calculate the...

09 October 2019 4,927 1 View

Why AB stacked bilayer graphene is more stable than AA stacked ?

I want to know, how the stacking arrangement of graphene affect its stability ?

05 June 2019 1,399 3 View

COMPUTATIONAL FACILITY ?

HII ALL, I WANT TO KNOW ABOUT CENTRALIZED COMPUTATIONAL FACILITIES IN INDIA. WHAT ARE THE INSTITUTES OR AGENCIES FROM WHERE WE GET ACCESS TO USE COMPUTATIONAL RESOURCES.?

11 December 2016 3,562 0 View

ZnO crystal structure with 16 atoms ?

Can any body know how to get .xyz co-ordinates of ZnO with 16 atoms ?

10 November 2016 7,062 3 View

Computational time in SIESTA code ?

hii all. I want to ask a question. on my previous calculations with 200 atoms in siesta code i have stabilize different parameters like mesh, energy shift etc. Now i want to use those parameters...

07 August 2016 8,969 2 View

Mesh cutt off and energy shift parameters in siesta ?

hii all i have a question in my mind, i am working using siesta code. now i want to shift on another job, how can i set the parameters like mesh or energy shift on the present job which i used for...

06 July 2016 1,856 1 View

Mesh cutoff and Energy Shift parameters in SIESTA code ?

I everyone, one question always struck in my mind what is the physical significance and actual meaning of two terms used in "SIESTA" code called Mesh cut off and Energy shift parameter. ? How can...

04 May 2016 3,682 0 View

How can i use vander wall interaction parameter in input file for siesta code ?

i want to find out interaction strength between two carbon atoms . can anybody explain how can i put vander wall interaction parameter in .fdf file in siesta code ? and what will be its output ?

03 April 2016 1,049 1 View

Can anybody explain how binding energy explains the stability of any complex ?

how binding energy explain the stability of complex ?

02 March 2016 6,223 8 View

AUX gas reading problem on QE with full MS and PRM method in one run?

Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...

06 August 2024 4,953 0 View

People weight in Oaxaca Blinder Decomposition on R?

Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...

04 August 2024 6,033 0 View

How to perform EEG source analysis on each trial of data separately?

Hello Everyone I have a question about structure for connectivity analysis on sources. My goal: preprocess and cut data into trials create headmodels, using template MRI file perform source...

30 July 2024 2,744 1 View

How to add Cr parameter in autodock?

When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!

29 July 2024 488 0 View

Why running a restart analysis in Abaqus in Ubuntu OS gives an error as attached when running the same job in Windows doesn't give any error and runs?

I am trying to run a restart analysis, which imports deformed configurations of parts from a generated ODB file. It runs fine in Windows OS but when I try to run it in Linux OS, it is giving some...

29 July 2024 9,572 3 View

How to use Desmond in HPC ?

Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...

28 July 2024 6,553 1 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

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

How do I run a dead well test for a QuantStudio 5 qPCR machine?

I am preparing to run a lot of samples on a 384 well plate and I wanted to test if any well in my PCR machine is dead so as not to lose any data. I would really appreciate help with how I can do...

24 July 2024 8,172 1 View

VECM Model: Positive/insignificant CointEq1 ?

Hello everyone, I am conducting

22 July 2024 8,085 11 View

Merge Intensity Data from 2 runs?

Hi, We have collected several images for two independent runs of an experiment using two different confocal microscopes and settings. Thus, the intensity values collected through ImageJ were...

22 July 2024 8,722 0 View

Mahmoud Hammouri

First make sure you have all of the required libraries, then follow these instructions : http://www.pa.msu.edu/people/tomanek/SIESTA-installation.html

Sanjiv K. Jha

Amrish,

Also, following link is good one to install mathematical libraries (if you don't have it):

https://www.mail-archive.com/[email protected]/msg00211.html

Best,

Amrish Sharma

thanks to both of you....