[SIESTA-L] Density contour

Hi siesta users,  can some one tell me how to include the spin density contour in the fdf (which is the instruction to put) and how to plot it. Thanksaouchenni

[SIESTA-L] Spin density contour

Hi siesta users,  can some one tell me how to incluse the spin density contour in the fdf (which is the instruction to put) and how to plot it. tnaksaouchenni

[SIESTA-L] Warning atom

Hi siesta users,I run a job for thin films, so it makes these errors. is there anyone ho can give me a solution. siesta: WARNING: Atoms     5     7 too close: rij =    0.00 Ang siesta: WARNING: Atoms     6     7 too close: rij =    0.00 Angsiesta: WARNING: Atoms    12    14 too close: rij

[SIESTA-L] Failure to converge standard eigenproblem

Hi siesta users,I run a program then after CG move =     43 it makes this: Failure to converge standard eigenproblemFailure to converge standard eigenproblemERROR STOP from Node:    0ERROR STOP from Node:    0 is there any suggestion. thanks in advanceB. AouchenniPhD student

[SIESTA-L] source unknown

Hi siesta users,I run a jof for FeB bulk when the program is stopped and makes: forrtl: severe (24): end-of-file during read, unit 15, file /scr/1552850/B.psfImage              PC                Routine            Line        Source             siesta             00D60286  Unknown      

[SIESTA-L] Difference between Bulk and nanowire ?

Hi siesta users,   I want to know:If the boundary conditions in SIESTA are always periodic then how to differentiate bulk and nanowire ? - To my knowledge,  the boundary conditions for bulk should be periodic in all directions (X,Y and Z) while for a  nanowire  with infinite length the periodici

[SIESTA-L] How to define boudary conditions

Hi siesta users,               I want to calculate  thin films structures, so how to define boudary conditions in x,y and z? Thanks in advance,B. Aouchenni

[SIESTA-L] Super cell generation

Hi siesta users,              I want to calculate iron carbide thin films, so I want to generate the supercell for this material (calculate the atomic positions of my materail first and reinject them in the fdf file)so if I do just this : %block SuperCell 0 0 0 0 0 0 0 0 10 %endblock SuperCell

[SIESTA-L] psf of Boron

Hi siesta users,                    Is some one has the psf optimised of Boron (B). thanks in advanceB. Aouchenni

[SIESTA-L] Psf of Boron

Hi siesta users,  is there some one who has the optimized psf of Boron to shear with me ? thanks in advanceB. Aouchenni

[SIESTA-L] PAO basis optimization

Hi siesta users, I have two questions:1/ I compiled the Optimizer simplex , so how we can optimize the PAO basis. I use DZP, and I vary the Energy shift, so how to do it ?2/ how to make (apply) a strain ( for example an amount of stain of +/- 0.01thanks in advance B. Aouchenni

[SIESTA-L] Hello

Hello siesta users, I run a program on my laptop and on a calculator. on the calculator, the convergence is in 9th iteration of CG (for the relaxation of our structure) and on the laptop, I have almost same results but juste for the 6th iteration!! so I would like if some one explain to me thi

[SIESTA-L] More required memory

Hello siesta users,I run my fdf on a laptop, it works (it takes 21 minutes) and when I use the calculator it makes :clustered eigencectors not concerged: more memory requiredis there some one who can explain to me what hapens?I one need to my input file I send it to see what hapens with best re

[SIESTA-L] permission denieded

Hi every one,I want to test siesta on our calculator.so when i want to copy examples from siesta to the working directoryit makes permission denieded. how i can resolve this ? thanks in advance

[SIESTA-L] hi

hi siesta users, i will try do calculation with siesta for Iron nitrides (fcc-RS , fct-RS and wurtzite) structures. so I need to the position of the atoms to do calculation. is there someone who can help me. aouchenni

[SIESTA-L] Hello

Hi siesta users, I run a program with siesta and some minutes after the program is stoped ( killed) I do know if it is the problem of memory ( MEM=1.7%). I have tested my fdf file on a laptop and it works well. can some one help me? B. Aouchenni

[SIESTA-L] hello

hello to siesta users, I am running a siesta fdf, and calulations are stoped. when i see files: .out, it makes: clustered eigenvectors not converged more memory required failure to converge standard eigenproblem error stop from node :0 is there some one who can help me? b.aouchenni valencia univer

[SIESTA-L] How to stop a program

Hello siesta users, I am running a program on our calculator and I need to stop running the program. so I ask you if we just put stop? yours sincerely, Aouchenni

[SIESTA-L] fdf

Hi siesta users,     I am a new siesta user, I would like ask you how we can create an fdf file input. thanks for all Aouchenni

[SIESTA-L] DOS

to calculate DOS. I think we need to pseudopotensails of itch kind of speacies. Can everyonehelp me? Aouchenni Boudjemaa 

[SIESTA-L] Siesta compilation

Hi siesta users,   I would like if it is possible to install siesta in a machine which is IBM AIX 5.3? the machine has a fortran version which is XL fortran. I need help to compile siesta in this machine and do my calculations. Thanks for all B.Aouchenni

[SIESTA-L] Siesta compilation

Hello,     I am a new siesta user, I tried to compile siesta (3.1) and when I arrived to the stape:  ../Src/configure it make: permission not allowed. I ask siesta users who can help me. B.Aouchenni