[SIESTA-L] contour plot

dear siesta users, when i make a successful denchar run to get the required file for plotting contour of charge density I can only plot on quadrant of the entire co-ordinate(X=+ve,Y=+ve portion of the co-ordinate system).can anybody provide me any software to plot the whole co-ordinate for plott

[SIESTA-L] parallel run

dear friends, Can anybody tell me how to install SIESTA parallely in a INTEL cluster?please write down the steps I need to do and the Libraries that I need to installif possible please attach the arch.make file regards, Saswata - Check out what you're

Re: [SIESTA-L] formation energy

thnx for the help... Bozidar <[EMAIL PROTECTED]> wrote: Dear Saswata, have a look at the attached document. Also look the following article PHYSICAL REVIEW B, VOLUME 64, 235204, it might help you. Good luck Bozidar ====== Saswata Bhatta

[SIESTA-L] formation energy

dear frends, is it possible to calculate formation energy of a system usng SIESTA..if so please tell me how is it possiblei mean what are the tokens that i have to import in the .fdf file... regards, Saswata - Here’s a n

[SIESTA-L] grid2cube

dear frnds, when i use grid2cube it takes only normal XYZ coordinates..but if my original calculation is with Fractional coordinate with some other lattice vectors,then i can not use grid2cube..ir gives error..so what is the method so tht in any atomic coordinate format we can use grid2cube?plea

[SIESTA-L] force and energy optimization

dear frnds, i have got a problem where with the siesta run i have optimized force on the atoms very easily,but the total energy is not optimized.this should not be the normal case as force is the derivative of energy..i am attaching both the input .fdf file and output .out file so that with thes

[SIESTA-L] gnubands

dear friends, i want to know whether gnubands and xmgrace are two software packages that comes with SIESTA package or not?I have installed SIESTA and it is running nicely but there i dont get access of the software gnubands and xmgrace.mostly i have read that to convert .bands file to .dat fil

[SIESTA-L] memory problem

Friends, thank you very much for replying my previous problem...now during a run of TiC material i have got the following message and my program has been terminated...the message is given below siesta: == Begin MD step =

[SIESTA-L] Visualization

dear Friends, i want to know that what are the Visualization Software that you use for visualization purpose of a successful SIESTA run output?is there any software that you know which converts any of the SIESTA output for xcrys-den visualization?i want to visualiza the basic atomic structure

[SIESTA-L] Co-oedinate

dear frnds, i want to know how can you get co-ordintes of any unknown materials whose only space group and lattice constant are known.If you want to run SIESTA of this what do i need to do to get all the relevant position of the atomic co-ordinates and Lattice vector? plz help..i have run wien2k

[SIESTA-L] force

dear frnds, as you told i have attached the file so that with these you can tell me where is my fault(i mean why i cant optimize geometry with minium force on the atoms)..the value of the force is too high...i am calculating LiNH2 Dos and band structure... expecting your important comments.. wit

[SIESTA-L] force

dear friends, i have a problem that has a successful siesta run but in the file .FA where i can see the force in the atom i see that there is large no of forceso i tried by increasing the Mesh-cutoff (which i varried from 200 Ry to 900 Ry) but nothng new i got...i cant understand that

Re: [SIESTA-L] Fermi energy

in a succesful run you can have this file in .EIG file... atom4078 <[EMAIL PROTECTED]> wrote:Does anybody know how Fermi energy is calculated in SIESTA? Aradýðýnýz aþký bulacaðýnýz Mynet Arkadaþým yenilen

[SIESTA-L] question of fermi energy

dear friends, after a succesful siesta run which file shows the value of the fermi energy of the system?if i want to plot the DOS file with fermi energy keepin at zero is it possible to do this?normally in LMTO we can do this at our will,is this same possible in siesta?if not we can shift the or

[SIESTA-L] KB projector

dear frnds, i have got a very peculiar problem..whenever i make a test run with a very simple .fdf file and the required .psf files it gives lots of warnings as follows "comlocal: WARNING It might be a good idea to increase comlocal: WARNING parameter ntbmax (in file atmparams.f) comlocal:

[SIESTA-L] atom Program and Pseudopotential error

dear friends, i have got a typical problem for the last few months.whenever i go to run atom program for Li i use the following input given below--- pg Li TM2 Pseudopotencial GS ref tm2 Li ca 0.00.0 0.0 0.0 12 20 1.00 21 0.00

[SIESTA-L] space group implementation

dear friend, i have a typical problem where i know the sapce group of the compound,i know a,b,c and its co-ordinate..i want to calculate this in a big cell..in LMTO when i give this co-ordinate it automatically generates the other symmetric points in the cell with high symmetric points..now can

[SIESTA-L] Pseudopotential for Li

dear friends, can anybody give me pseudopotential for Li? thanx in advance. regards, Saswata Send free SMS to your Friends on Mobile from your Yahoo! Messenger. Download Now! http://messenger.yahoo.com/download.php

Re: [SIESTA-L] Pseudopotential help

and what r those parameters that should be modified?please reply, regards, Saswata Bhattacharya. lan haiping <[EMAIL PROTECTED]> wrote: hi atom routine is sensitive to pp file format.. Try to start with a correct format file ,and modify its parameters.. hope help regards. ha

[SIESTA-L] Pseudopotential help

30 0.00 0.00 31 0.00 0.00 1.60 1.60 1.60 1.60 now with this i cant able to get .psf file,if anybody shows me the point where i am doing the mistake i will be highly thakful to him... Regards, Saswata Bhattacharya

[SIESTA-L] Boron Pseudopotential

hi siesta users, can anybody send me the .tm2.inp file for Boron Pseudopotential or directly .psf file for boron...i have created it but getting errori am in urgent need of that...thnx in advance.. with regards, Saswata -

[SIESTA-L] Pseudopotential needed

Dear all, Due some calculation I need Pseudopotential of Boron.Can anybody please help me with sending me that B.psf file to my email address [EMAIL PROTECTED] have created some .tm2.inp files but those are not working with atom program.I shall be highly obliged if anybody send me a Pseudopoten