Allocation failure for numerical quadrature.
Error termination via Lnk1e in /global/software/gaussian/g09.d01/l703.exe at Thu Oct 16 04:42:02 2014.
I want to do some magnetic property calculation. For this reason I want to get some idea about this software from some user.
31 December 2018 7,859 0 View
I want to md simulation on nanocluster iron for radiation damage at 300K. Is it difference just for periodic boundary condition or anything else like constant temp, heat sink etc?
11 December 2018 1,750 0 View
I am doing md simulation for radiation damage in FCC iron. Here is my input script: I have tried this script with and without pka velocity and getting exact same simulation. my target is to...
08 September 2018 6,847 0 View
Hi Atomicrex user, I want to generate EAM potential for Fe (FCC structure) also, I want generate for Fe-O. Can anyone help me on that things?
03 April 2018 6,052 0 View
I am trying to follow one journal where potential is complicated to me. I have written my way. Still, it needs several improvements. Can anyone help me with it? Any kind of suggestion would be...
03 April 2018 4,457 2 View
Hi Everyone I want to do MD simulation for radiation damage in FCC iron structure. I have found EAM potential for BCC iron structure. Do you think, I can use same file for my system just...
03 April 2018 7,313 4 View
I want to do MD simulation for radiation damage by Si in iron core Iron oxide (Fe-Fe3O4). I want to know, which potential would be good for this system. Do you think EAM force field or ReaxFF...
02 March 2018 2,840 0 View
Dear Lammps users, I am trying to simulate radiation damage on Fe_Fe3O4 structure. I am getiing error which is shown below. ERROR on proc 0: Neighbor list overflow, boost neigh_modify one...
02 March 2018 1,860 2 View
Hi everyone I have attached two image. one is before simulation and another is during simulation. Can anyone tell me why my oxygen particle is not contributing on the simulation? #...
02 March 2018 4,730 2 View
Hi I want to do MD simulation for Iron_core_iron_oxide. Basically I will see the radiation damage for this iron core oxide shell. I am new in material MD simulation. I have some basic idea for MD...
02 March 2018 1,745 3 View
We have observed that tube to tube sheet joint leaked in our boiler and needs to overcome same by knowing the root cause.
08 August 2024 3,161 0 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
I created a file with my outgroup and ingroup species using Beauti, ran it in BEAST, viewed it in Tracer, and then used TreeAnnotator to create a file that I imported into RASP. Could someone...
28 July 2024 2,979 1 View
I am reaching out to seek your valuable advice and recommendations regarding the best software tools to use for this research. Specifically, I am looking for software with a user-friendly...
22 July 2024 3,794 1 View
Dear all, I have a user written estimation code based on the paper dynamic panel data estimations with fixed effect by Galvao(2009). I have seen many papers using this method and pvalue, standard...
22 July 2024 4,588 1 View
Hey all, I need help testing for multivariate outliers using STATA for my master thesis. The literature recommends the Minimum Covariance Determinant (MCD) (Verardi & Dehon, 2010). I found the...
22 July 2024 8,821 2 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
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
Hi all, Do you know how to plot this figure? I found many of them in Nature journals but have not figured out how to make them. Which software/tool do you suggest? Thank you very much.
15 July 2024 8,384 2 View