During the execution of Boltztrap, this error message is showing up. Kindly help. Thanking you.
Hello. I want to calculate dispersion curves for vdWH systems. I am trying it using quantum espresso with DFT-D vdw_correction. scf.in, ph.in, q2r.in are running fine, but when i do matdyn.x,...
21 September 2021 7,287 2 View
Hi (Namaste), Please help regarding this message "SCF correction compared to forces is large: reduce conv_thr to get better values". While performing vc_relax for monolayer, total force is found...
13 April 2021 2,266 0 View
Namaskar (Hi). I want to create monolayer of crystals of different crystal structures . How-ever, i am not able to fully understand 1) How to build a perfect monolayer ? 2) How to know the...
02 March 2021 2,292 5 View
Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out
07 August 2024 6,066 0 View
Are students in the MBA program in Fisheries Enterprises Management eligible to work in the aquaculture industry abroad? Could you explain the foreign countries interested in recruiting...
28 July 2024 8,378 2 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
Please, what is the memory consumption of the Matlab function quad tree decomposition procedure [S = qtdecomp(I)] with respect to the input set I?
27 July 2024 5,455 2 View
I need to install this program
25 July 2024 4,756 0 View
Do You Believe VP Harris Would Show Empathy to Tech Companies in Her Administration as POTUS? I ask in light of the fact that, the ACP was not re-funded this round. So many and businesses need...
24 July 2024 4,732 3 View
Dear All: I have to quantify the fluorescence intensity of cells that are fluorescent to two different markers, so i'm interested in finding out if this is possible. Previously I have...
22 July 2024 8,770 1 View
I want to express STK4, and I've searched the paper for reference. When I check the protein kinase domain sequence for that kinase on Uniprot, it's 30-281, but the paper expresses the protein...
20 July 2024 4,951 1 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
Which program is the most accurate in studying time series, R, Python, Stata, or EViews?
10 July 2024 6,057 9 View