[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 missing if you're not on Yahoo! Messenger
[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 - Heres a new way to find what you're looking for - Yahoo! Answers
[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?please reply regards, Saswata - Heres a new way to find what you're looking for - Yahoo! Answers
[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 these u can make comment and with this i will be greatly benefitted.please tell me what do i need to do to get the energy optimized. regards, Saswata - Heres a new way to find what you're looking for - Yahoo! Answers LiNH2.fdf Description: 3046358284-LiNH2.fdf S.out Description: 2456669311-S.out
[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 file we need gnubands.right?and to plot .band we need xmgrace software...but if in my SIESTA package these two are absent then how can i get access of these two?i mean how to plot the file .band to get the bands structure? next my question is how to plot the file .PDOS to visualize partial DOS? please help.i am waiting for your reply... with regards, Saswata - Heres a new way to find what you're looking for - Yahoo! Answers
[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 = 1 == outcell: Unit cell vectors (Ang): 163.5746820.000.00 0.00 163.5746820.00 0.000.00 163.574682 outcell: Cell vector modules (Ang) : 163.574682 163.574682 163.574682 outcell: Cell angles (23,13,12) (deg): 90. 90. 90. outcell: Cell volume (Ang**3):4376714.8304 InitMesh: MESH = 1000 x 1000 x 1000 = 10 InitMesh: Mesh cutoff (required, used) = 100.000 103.293 Ry At line 426 of file dhscf.F Traceback: not available, compile with -ftrace=frame or -ftrace=full Operating system error: Cannot allocate memory Memory allocation failed i am here by attaching the files that i had used to run the program...plz comment where you find it is wrong... plz help. Saswata - Heres a new way to find what you're looking for - Yahoo! Answers TiC.fdf Description: 2101536433-TiC.fdf Ti.psf Description: 722906209-Ti.psf C.psf Description: 2924703281-C.psf
[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 to get the co-ordinate but with those co-ordinate in .struct file i can not get the same result of SIESTA - Heres a new way to find what you're looking for - Yahoo! Answers
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 yenilendi! - Heres a new way to find what you're looking for - Yahoo! Answers
[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: WARNING to at least ntbmax =610 comlocal: WARNING It might be a good idea to increase comlocal: WARNING parameter ntbmax (in file atmparams.f) comlocal: WARNING to at least ntbmax =552 atom: Maximum radius for r*vlocal+2*Zval: 27.49097 GHOST: No ghost state for L = 0 KBproj: WARNING: KB projector does not decay to zero KBproj: WARNING: parameter Rmax in routine KBgen should be increased KBproj: WARNING: Rc( 0)= 6.1334 KBproj: WARNING: Cut of radius for the KB projector too big KBproj: WARNING: Increasing the tolerance parameter eps KBproj: WARNING: might be a good idea GHOST: No ghost state for L = 1 KBproj: WARNING: KB projector does not decay to zero KBproj: WARNING: parameter Rmax in routine KBgen should be increased KBproj: WARNING: Rc( 1)= 6.1334 KBproj: WARNING: Cut of radius for the KB projector too big KBproj: WARNING: Increasing the tolerance parameter eps KBproj: WARNING: might be a good idea GHOST: WARNING: Ghost state for L = 2 KBproj: WARNING: KB projector does not decay to zero KBproj: WARNING: parameter Rmax in routine KBgen should be increased KBproj: WARNING: Rc( 2)= 6.1334 KBproj: WARNING: Cut of radius for the KB projector too big KBproj: WARNING: Increasing the tolerance parameter eps KBproj: WARNING: might be a good idea KBgen: WARNING: Ghost states have been detected KBgen: WARNING: Some parameter should be changed in the KBgen: WARNING: pseudopotential generation procedure. Stopping Program from Node:0 Aborted but the thing is that no where i have written anything in the .fdf file regarding user basis or KB projector as i made a very simple run with only co-ordinates and some essential thingsi have seen in the manual that neither user basis nor KB projector are essesntial to specify...so as these are optional i didnt use these for my test runcan anybody give me any suggestion? with regards, Saswata - Heres a new way to find what you're looking for - Yahoo! Answers
[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 1.541.54 00 12345678901234567890123456789012345678901234567890 Ruler but each time i get the same output message given below--- cp: cannot stat `VPSOUT': No such file or directory cp: cannot stat `VPSFMT': No such file or directory i cant understand what is just happend and i shall be highly grateful if anybody tells me about the actual mistake i have done.. with regards, Saswata - Heres a new way to find what you're looking for - Yahoo! Answers
[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 i do the same with SIESTA?and also how can i implement space group of a compound in .fdf file of SIESTA?plz reply with regards, Saswata - Heres a new way to find what you're looking for - Yahoo! Answers
[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
Respected Sir, thanks a lot for replying me.actually i am very much new in this field and so i didnt able to get the meaning what you have suggested me.I got one mistake that i have done is that the no of valence orbital that is there in the line # 5,but what did you mean by pp file format 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. hai-ping On 11/7/06, Saswata Bhattacharya [EMAIL PROTECTED] wrote: Dear all, i am trying to run atom program for Boron Pseudopotential and my .tm2.inp file looks like pg Boron tm23.0 n=B c=ca 0.0 0.0 0.0 0.0 0.0 0.0 13 20 2.00 0.00 21 1.00 0.00 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 - Find out what India is talking about on - Yahoo! Answers India Send FREE SMS to your friend's mobile from Yahoo! Messenger Version 8. Get it NOW - Find out what India is talking about on - Yahoo! Answers India Send FREE SMS to your friend's mobile from Yahoo! Messenger Version 8. Get it NOW
[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 - Find out what India is talking about on - Yahoo! Answers India Send FREE SMS to your friend's mobile from Yahoo! Messenger Version 8. Get it NOW
[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 Pseudopotential file of Boron along with .tm2.inp. regards, Saswata - Find out what India is talking about on - Yahoo! Answers India Send FREE SMS to your friend's mobile from Yahoo! Messenger Version 8. Get it NOW
