Activity for Brice KENGNI ZANGUIM
-
Brice KENGNI ZANGUIM posted a comment on discussion Elk Users
Hello, So it is not yet possible to apply a pressure in the lattice or impose a stress tensor during calculation ! !
-
Helo dear all I will like to know regarding your experiences what is the best mixing type of potential that can be use during calculation. Elk propose 3 type that are - Linear mixing - Adaptative Linear mixing - Broyden Mixing Thanks
-
Hello I have a question about the minimization of the time calculations during a geometry optimisation calculation I will like to know what are the differents parameters that have to be check during such a calculation and what are the tipicals values they can have Thanks
-
Hello dear all. I just discover the existence of EFIELDC tag but there is no way to know the unit of the corresponding field. I will like to known how much 1 EFIELDC is in V/m Thank
-
Hello I have a question about W90 i have heard about many days ago. I will like to use it and got the Wannier center. May somebody can give me a brief introduction on what it is or just send me a pdf i can read to know more about and use it as well as possible. I fact i will like to use it but still now i make some research on google and don't fine a way to start to learn it. I need help Thanks
-
-
I fact i will like to use it but still now i make some research on google and don't fine a way to start to learn it. I need help
-
Hello I have a question about W90 i have heard about many days ago. I will like to use it and got the Wannier center. May somebody can give me a brief introduction on what it is or just send me a pdf i can read to know more about and use it as well as possible. Thanks
-
Is it possible to get the Born effective charge with atomic displacement use to do the calculus in ELK ? If yes, what is the important tag to use or File to check ?
-
Hello mfechner. Please can you explain how to determine the Born Effective Charge using W90 and Elk ? Or post a link that can help me to know more about. Thank
-
Hello dears Elk users I was performing some calculations and everything work very well since i change the value of " rgkmax " from 8 to 12 and the for rgkmax = 12 i have a warning in the slurm file. There is the warming : Warning(occupy): minimum eigenvalue less than minimum linearisation energy : -138101.1136 -4.702000000 for s.c. loop 1 How can i solve the problem ? What is the corelationbetween this warning and the rgkmax tag ? Thank
-
Hello every Elk Users I have a question about the Electronic Temperature i see in the INFO.OUT file What role does it play in the calculation ? In which part of the code does it use ? is it related to the real temperature of our system ? Thanks for the answer
-
ok. Are peoples working on the developpement of this future or not ? Just to know if i can contribute to the developpement of this future in Elk
-
Very good question, I'm also looking on how do to it in elk. I will like M. mfechner to answer this question .....
-
Hello dear Elk user. I will like to perform some electric polarization calculation and in the manual i don't see any target related to this. So my question is to know if tit is possible to do and electric polarization calculation in Elk code Thank.
-
Hello mfechner. I had the same problem and after looking in this furum i saw that my scale tag was in Amgstrom intead of Bohr. I have a question : what is the correlation between the interatomic distance and the fact that the code can not find the linerize energy ? Thanks
-
Hello mfechner. Is the g factor calculated by the code or not ? If yes where can we get it ?
-
Hello What tag can be use if we want to perform a caculation with electric field ?
-
ok thank. I just Check it and i see that such a variable exist in readinput.f90 file but is not listed in the elk manual.
-
Hello, I try to do a Geometry optimisation and the code stopped after 30 lattice optimisation without converging. I will like to know what is the variable ( like "maxscl" set to 200 by default ) that have to be change in order to increase this limited number of 30 optimisation.
-
Hello and thank for the answer. What about the vectorial representation of each magnetic moment on the atoms ? Or in this case you don't perform a non collinear magnetic calculation ?
-
Thank mfechner. I wan to be sure if i understand very good : so, since it is not a tru magnetic field, the variable bfcmt act like a Lagrange parameter that constran the magnetic moment on each atom to stay in a given direction, the more is the componen the more the magnetic moment will be constrain in this direction. But the modulus is determine by the solution of the spin polariza Khon-Sham equation. Is it right ?
-
Is it possible to constrain the magnetic moment of every speciffic atom or let them relax duraing calcultation ? Also, in which output file the magnetic moment are store ? The variable 'bfcmt' is it related to the magnetic moment of each atoms ?
-
Where is the magnetic moment of each atom is store at the end of a calculation ?
-
Hello, I will like to do position optimization by keeping all symmetry during the optimization process. Is there any existing variable in elk who can help me to do this task ? thank for the answer
-
Hello, I will like to do position optimization by keeping all symmetry during the optimization process. Is there any existing variable in elk who can help me to do this task ? thank for the answer
-
Hello I have may be a naive question but i don't realy understand still now. In the spacegroup.in file there are two parameters specify : "ncell" and "primcell" initially, intuitively i was thinked that when we use primcell = true then no matter the value of the parameter "ncell", the code will deal only with the primitive cell and it and it take into account the value of the parameter "ncell" only if primcell = flase in order to build the lattice parameters and atomic positions related to the cell...
-
Ok Thank for the answer. Regards Brice
-
Hello John and thank you for your answer. I have an additional qustion : Istask = 1 still valid if for exemple when i make a first calculation without applying electric/magnetic field and i want to start the calculation with a electric/magnetic field from the STATE.OUT file of no field calculation. More precisely can i use task = 1 with some physical variables that differ from the one use in the previous calculation that give the STATE.OUT file to be use ? Regards , Brice
-
Hello everybody ! ! Can someone tell me what is the role of the variable "dosmsum" in the elk code whaen it is at the "true" or "false" value and what is the default valu ?
-
What is the difference in calculus when i use task = 0 and task = 1 ? It seems to be the same for me, i don't see difference ! ! Can somebody help me ?
-
Hello i'm a new user of elk code and i'm still learning on. My question concern a file created during calculations. I wanna know what informations are inside the file RMSDVS.OUT Brice KZ
-
what does we mean by " if autolinengy = .true. the fixed linearisation energies are to be determined automatically." Why did we need to linearize energies ? They are not obtain by calculations ? What is the task ? I really don't understand the importance of the variable "autolinengy".
1