[SIESTA-L] question about elastic constant

121, 20, 47 GPa, So can you please elaborate, whether, by using two equations, and by fitting the graphs, is it correct to find all the three elastic constants? Bipul Rakshit PhD in Physics Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919713445650 --- On Thu

Re: [SIESTA-L] [*] Re: [SIESTA-L] question about elastic constant

equations, both type (volume conservative and non-conservative) to calculate a single set of elastic constants? Bipul Rakshit PhD in Physics Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919713445650 --- On Wed, 15/7/09, Sushil Auluck saul...@iitk.ac.in

Re: [SIESTA-L] question about elastic constant

. regards Bipul Rakshit PhD in Physics Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919713445650 --- On Mon, 13/7/09, Sushil Auluck saul...@iitk.ac.in wrote: From: Sushil Auluck saul...@iitk.ac.in Subject: Re: [SIESTA-L] question about elastic constant

[SIESTA-L] Elastic constant

Dear Siesta user, I want to calculate the elastic constants for cubic structure for LaSb, which is having NaCl structure. Although I have written a small script for doing that. But if anybody develop any code, do he/she like to share, so that I can compare my results. Thanks Bipul Rakshit

[SIESTA-L] Strange behavior when running in parallel

? with this mail i am sending my arch.make file and lasb.fdf file. Bipul Rakshit PhD in Physics Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919713445650 Bollywood news, movie reviews, film trailers and more! Go to http://in.movies.yahoo.com/ arch.make

[SIESTA-L] Calculation at high pressure

I have to put in my input file to put a pressure of 10GPa so that I can get all +ve frequencies at BCT structure? regards Bipul Rakshit PhD in Physics Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919713445650 Own a website.Get an unlimited

[SIESTA-L] Projected density of states

in m_orbital_chooser.f90? becuase if i set 5s orbital then it also include 5s orbital of Ru and not only Sr. thanks Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919406540952 Add more friends to your messenger and enjoy! Go to http

[SIESTA-L] softconfinement in PAO

(not in the input part) regards Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919406540952 Add more friends to your messenger and enjoy! Go to http://messenger.yahoo.com/invite/

[SIESTA-L] problem in Born charge calculation

it is written, it a general problem in mkl libraries But I am using AIX IBM machines with mpxlf compiler and libraries. So can any body tell me what the problem is? Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919406540952 Add more

[SIESTA-L] About LO-TO splitting

Dear siesta users, I want the vibra package for calculating the LO-TO splitting in siesta. I wrote mails to Tom Archer, but there is no response. So can any body tell me how to get this package? thanks Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462

[SIESTA-L] basis of Na and S

. And in pseudopotential do I need to take core-correction and relativistic effect or not? Any advice is greatly helpful for me. thanks Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919406540952 Add more friends to your messenger

[SIESTA-L] results in orthorombic SrRuO3

with... Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919406540952 Unlimited freedom, unlimited storage. Get it now, on http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html/ srruo3.fdf Description: Binary data

Re: [SIESTA-L] Strange mpi problem

well. Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919406540952 --- On Mon, 25/8/08, Sushil Auluck [EMAIL PROTECTED] wrote: From: Sushil Auluck [EMAIL PROTECTED] Subject: Re: [SIESTA-L] Strange mpi problem To: SIESTA-L

[SIESTA-L] problem in downloading siesta-2.0.1

writing here. Please look after this matter. regards Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919406540952 Explore your hobbies and interests. Go to http://in.promos.yahoo.com/groups/

[SIESTA-L] scf not converge in Phonon calculation of platinum nitride

the value of Mesh cutoff to less value?? Since i didnt get any reply  of my message so that's why I am sending it again. This sentence I am writing bcoz, siesta is rejecting my this query. Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob

[SIESTA-L] Bug in band structure.

Hello siesta user, I am doing some calculations on CaRuO3. When i have drawn the band structure near the fermi level. I saw most of the bands are flat in nature. I compare the dos with other ab-initio results and it is giving me correct results. But the problem is in the band structure plot. I

[SIESTA-L] LDA+U

origins of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn) N Phys. Rev. B 70, 235209 (2004) where he mention that the LDA+U is implimented in SIESTA. So I just need a kind help from you that, can you please let me allow to use this code?? It will really be helpful for my future... Regards Bipul

[SIESTA-L] UseStructFile

hello siesta user, I use supercell block to generate supercells in fdf file and then i use UseStructFile .true. in order to make siesta to read the co-ordinates from file.STRUCT_IN but every time the siesta gives me an error you have to specify atomic co-ordinates But when i use

Re: [SIESTA-L] hello

the 1st line of the 2nd one, and maybe some of the 6 steps have been written to the 1st FC file, that have to be removed to then. So at last, your FC file should have 6 x atoms in cell + 1 lines. I hope this was not too confusing. Regards Marcel On Fri, 2 Mar 2007, bipul rakshit wrote: hello siesta

[SIESTA-L] question about MD Nose calculation

hello siesta users, If i want to do a MD (nose or NoseParrinelloRahman) calculation with NPT (N=no. of atoms , P= pressure and T=temperature) all are fixed. but i want the volume can change, means variable cell calculation. what parameters ii have to use, here i am sending an

[SIESTA-L] speed up the MD nose calculation

hello siesta user, i am using the nose MD calculation for liquid tin, with 120 atoms But the calculations are going really slow. Since siesta can made mainly for MD calculations, so the calculations must be fast. SIESTA able to do only 300 or 400 step in a whole day with 8

[SIESTA-L] question about energy of a single atoms

hello siesta user, i am doing calculations on Sn (tin)... i do the convergence test for mesh cutoff and monhorsk pack. the cubic Sn converges at 8x8x8 and mesh cutoff of 268 Ry. Since i use 8 atoms per unit cell so i get 512 atoms (auxillary supercell 4x4x4) Now my question is

[SIESTA-L] about nose

hello siesta user, i am calculating for Sn liq by using nose algorithm. Here i arrange 125 atoms in cube and doing MD Nose I calculate for target temperature of 100 k. and final MD step till 500 but after 500 MD's the structure get very very less distorted and looks very similar to

[SIESTA-L] verlet option

hello siesta user, can anybody tell me how to use the restart option if verlet (Sn.VERLET_RESTART) I mean if somehow my calculations stops in the middle then how to use it - Unlimited freedom, unlimited storage. Get it now

[SIESTA-L] using supercell

hello siesta user, How can i use the block supercell in fdf file to generate atomic co-ordiantes I mean to say with what other option i have to use in fdf file I use the following fdf file to use the supercell But it didnt work... # $Id: ptn.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp

Re: [SIESTA-L] RE : [SIESTA-L] how to strain the crystal

directions and compressed in others so the overall volume is kept constant!!!) Cheers, Imad bipul rakshit [EMAIL PROTECTED] a écrit : hello siesta user, i am calculating the elastic constant of the cubic crystal. i want to strain the crystal from -2% to +2% in constant volume i.e. without change

[SIESTA-L] how to strain the crystal

hello siesta user, i am calculating the elastic constant of the cubic crystal. i want to strain the crystal from -2% to +2% in constant volume i.e. without change the lattice constant. how to do that which option should be used in fdf file to strain the crystal by that amount... with

Re: [SIESTA-L] MPI interface

hello vasilii, i think you are installing it in serial mode... here is an arch.make file i send you as an attachment i use it in mu AIX IBM machine and work well but with xlf95 Vasilii Artyukhov [EMAIL PROTECTED] wrote: Dear everyone, I'm trying to compile SIESTA on a PowerPC/Linux

[SIESTA-L] phonon calculation problem

hello siesta user, i am doing phonon calculation of platinum nitride in zinc blende phase but while running siesta it gives me the following error Cannot do O(N) with k-points. Stopping Program from Node: 11 i attach mu input and the output file with this maill please have

[SIESTA-L] kgrid_cutoff

hello siesta user, i am using siesta in aix parallel machine In a calculation of PtN, in the input file i use kgrid_cutoff 19.064 Ang, but in the output file (ptn.out) it used the kgrid_cutoff 22.050 Ang is it right. or something wrong is happening???

[SIESTA-L] -ve frequencies in phonon calculation

hello siesta user, i am calculating the phonon frequency of PtN in ZB phase when i draw the Phonon Dispersion Curve, then i find some -ve frequency here i am sending some file, please have a look and please help mee -

Re: [SIESTA-L] how to exactly restart a SIESTA

!! 2007/3/29, bipul rakshit [EMAIL PROTECTED]:use the following option UseSaveData .true. it reads every necessary thing from the previous run Wang kunpeng [EMAIL PROTECTED] wrote: Hi all, Is there anybody who knows how to exactly restart a SIESTA calculation? Thank you very much! Best

Re: [SIESTA-L] how to exactly restart a SIESTA

use the following option UseSaveData .true. it reads every necessary thing from the previous run Wang kunpeng [EMAIL PROTECTED] wrote: Hi all, Is there anybody who knows how to exactly restart a SIESTA calculation? Thank you very much! Best regards, k.p.wang uni-osnabrueck

[SIESTA-L] PtN in pyrite calculation

hello siesta user, i am doing the calculation of PtN in pyrite structure.. i got the relaxed atomic co-ordinate similar to my input... but the lattice constant and the cell angles are very different. can any body tell me how to get the things right... here i am sending some file

[SIESTA-L] Diag.ParallelOverK

hello siesta user, i am running siesta in parallel AIX machine. I use the Diag.ParallelOverK .true. and then run the siesta... i use two processor to run siesta... but i saw that the siesta run will take same time, when i dont use the above option... can any body suggest me how to

[SIESTA-L] optimised basis set with siesta

hello siesta user, can anybody tell me how to optimise the basis set with the help of siesta or gen-basis script. i use the gen-basis script and able to generate the basis set, but i dont know how to optimise it. Is there any possibility of constructuing soft basis with the help of

[SIESTA-L] problem parallel installation in AIX machine

hello, i am installating siesta in AIX machine of ENEA (in italy). when i use -q64 option in the flag, then the following error comes.. ar: 0707-126 mpi.o is not valid with the current object file mode. Use the -X option to specify the desired object mode. ar: 0707-126

[SIESTA-L] gen basis script

hello siesta user, can we generate the softconfined basis set with the help of genbasis.sh script. If yes, then how it can be generated and send me the fdf file for that also. thanks - Here’s a new way to find what you're looking

[SIESTA-L] compilation of parallel siesta problem

hello, i am try to install siesta in the AIX machine in parallel i unable to compile the following programme with the arch.make file i am atttaching... kindly suggest me what to do... m_wxml_array_str.f90, 1514-286 (S) The variable, i, has the SAVE or STATIC attribute. A variable

[SIESTA-L] compilation of parallel siesta problem

hello, i unable to compile the following programme with the arch.make file i am atttaching... kindly suggest me what to do... m_wxml_array_str.f90, 1514-286 (S) The variable, i, has the SAVE or STATIC attribute. A variable declared in a pure subprogram must not have the SAVE or

[SIESTA-L] scalapack lib for aix machines

hello siesta user, i am installing siesta 2.0 in AIX machines, but before that i try to install scalapack The make and make exe command goes right without any error... but when i run and executable it gives me an error.. Level 1 PBLAS timing program. 'Intel iPSC/860 hypercube, gamma

[SIESTA-L] Results differ in this and previous version of siesta

hello siesta user, i just install the new package of siesta 2.0.1 and then try to compare the results get from siesta2.0 for Sn(Tin). i find there is a differnce in the results, like in total energy. I compile both the packages with the same ifort complier and mkl libraries... here i also

Re: [SIESTA-L] hello

have to remove the 1st line of the 2nd one, and maybe some of the 6 steps have been written to the 1st FC file, that have to be removed to then. So at last, your FC file should have 6 x atoms in cell + 1 lines. I hope this was not too confusing. Regards Marcel On Fri, 2 Mar 2007, bipul rakshit

[SIESTA-L] hello

hello siesta user, is it possible to restart the phonon calculations??? - Here’s a new way to find what you're looking for - Yahoo! Answers

[SIESTA-L] restarting the calculations

hello siesta user, if i have a long cal. which stays for many days and some how in between if the cal. stops without finishing, so is it possible to restart the cal. from where it finishes... Please tell me what option and where i have to use.. thanks

Re: [SIESTA-L] In running parallel siesta the energy is too large...

hello sir thanks for the kind suggestion. But in the arch.make file i use -DMPI... but i dont know why that line * Running in serial mode with MPI is comming. here i send you a the arch.make file that i use... plz have a look and suggest me what to do bipul Oleksandr Voznyy [EMAIL

Re: [SIESTA-L] Fwd: [SIESTA-L] In running parallel siesta the energy is too large...

hello sir, now it works, and give me the right results.. thanks a lot... but can you tell me what if i use fast and what if not Yurko Natanzon [EMAIL PROTECTED] wrote: Dear bipul rakshit, I see you are using Portland compiler with -fast flag. It is known for causing problems like

[SIESTA-L] In running parallel siesta the energy is too large...

hello siesta user, i am running siesta in parallel. As a test i run the same problem in parallel which i already run in serial. But now the energy of the system in parallel become very large as compared to the same system when i run in serial.. can anybody suggest me what is the problem

[SIESTA-L] Problem of parallel siesta 2.0

. Bipul Rakshit JRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919827539385 - Here’s a new way to find what you're looking for - Yahoo! Answers

[SIESTA-L] input file for parallel siesta

hello siesta users, can you tell me is there is any difference in the input of the *.fdf file for parallel seista. if yes then can any body send a copy of fdf file. plz - Here’s a new way to find what you're looking for -

Re: [SIESTA-L] compilation problem in parallel siesta

`atl_f77wrap_zsyrk__': : undefined reference to `ATL_zsyrk' make: *** [siesta] Error 2 Yurko Natanzon [EMAIL PROTECTED] wrote: Dear bipul rakshit, I've just had the same trouble while using pgf90. The solution is to remove or comment the following line: LDFLAGS=-Vaxlib -static On 09/02/07, bipul rakshit

Re: [SIESTA-L] atom Program and Pseudopotential error

hello saswata, these errors came because you are using only two valance orbital. Always use 4 valance orbital and let the higher orbital be empty. Better you take a *.tm2.inp file from the atom/Tutorial/Na or Si.. and only use replace for any modification. Bcoz some time when the

[SIESTA-L] No structural relaxation

and c/a=0.5456 the required sn.fdf and sn.tm2.inp and Sn.psf file is attached. Please have a look and tell me where is the error. Bipul Rakshit JRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919827539385 Send free SMS to your Friends on Mobile from

Re: [SIESTA-L] spin orbit interaction

sir, Thanks for the information. Actually i am in confusion bcoz in *.out file it is written that spin orbit interaction energy is not included in calculation. Any way, I need this for the systems SmS and TmSe and for rare-earth Chalcogenides and Pnictides calculation. If possible

[SIESTA-L] License for siesta

Kindly help me in this matter. Bipul Rakshit JRF DAE-BRNS Computational Research Lab. Barkatullah Universitym, Bhopal - Find out what India is talking about on - Yahoo! Answers India Send FREE SMS to your friend's mobile from

Re: [SIESTA-L] spin orbit interaction

in this matter plz. Riccardo Rurali [EMAIL PROTECTED] wrote: Hello Bipul. I am afraid the answer is pretty simple :-( It is not possible: this feature has not been implemented in any officially distrbuted version of Siesta. Riccardo En/na bipul rakshit ha escrit: hello siesta users, Please tell me

[SIESTA-L] spin-orbit interaction

hello sir, one thing i want to ask that, can we use spin orbit interaction in siesta, if yes then how. I ask that, bcoz after running siesta command, in *.out file it is written that, there are spin-orbit pseudopotentials are available the spin-orbit interaction is not included in

[SIESTA-L] spin orbit interaction

hello siesta users, Please tell me that how to calculate the spin-orbit interaction. i.e. what option in *.fdf file is used to calculate the spin-orbit interaction. with regards - Find out what India is talking about on

[SIESTA-L] strain energy

hello siesta users, can any body tell me how to find the strain energy of the crystal. Actually I want to find out the elastic constant. The only thing i have to do is to strain the crystal to + - 2% and find out the energy with constant volume. Can any body tell me how to strain the crystal

[SIESTA-L] Peudo and Basis set for rare-earth compounds

hello siesta users, can anybody share the Pseudo and basis of Sb, La, Ce, Pr and Nd elements One more thing, what are the changes in *.fdf and in pseudo generation files we have to made, if i am dealing with magnetic system. (Ferro magnetic or Antiferromagnetic). Bipul rakshit

[SIESTA-L] CORE correction with LDA

hello siesta user, i am doing calculations of SmS compound. If i want to use core-correction (pe) with ca option then in sm.tm2 directory, which file i have to see, to decide the core radius in the last column of sm.tm2.inp, The AECHARGE file or the PSCHARGE file. And how can i decide the

[SIESTA-L] Non metallic SmS

Hello siesta user, I need help in one matter. I am doing calculations on SmS (samarium Sulphide ) and TmSe, mixed valent compound in bulk. The SmS is non metal at ambient pressure and temperature. I did calculation of SmS with LSD approximation i.e in LDA I consider spin polarization true.

[SIESTA-L] Non metallic calculations in SmS

the sms.fdf, sms.out, and other required file. Please have a look and please tell me where i commit mistake. Bipul Rakshit - Here's a new way to find what you're looking for - Yahoo! Answers Send FREE SMS to your friend's mobile

[SIESTA-L] Non metallic calculation in SmS

the sms.fdf, sms.out, and other required file. Please have a look and please tell me where i commit mistake. Bipul Rakshit - Here's a new way to find what you're looking for - Yahoo! Answers Send FREE SMS to your friend's mobile

[SIESTA-L] PAO basis

hello Siesta User, Is there any way to find out the soft confined PAO.basis set with the help of siesta-2.0 programme. Bipul Rakshit - Here's a new way to find what you're looking for - Yahoo! Answers Send FREE SMS

[SIESTA-L] Pressure in sieata

??? If so, then how we get our calculations at zero pressure... Bipul Rakshit JRF DAE-BRNS Computational Research Lab. Barkatullah Universitym, Bhopal - Here's a new way to find what you're looking for - Yahoo! Answers Send

[SIESTA-L] Pressure in siesta

hello Siesta user, I am doing calculation on SmS. When the siesta run completes, then in the output file sms.out, it is written that Pressure (total) = 0.538804 kBar Does it means that we are doing calculation not at zero pressure but at this pressure??? If so, then how we

[SIESTA-L] Anneal option

hello siesta user, I am doing some high pressure = calculations on PtN, with the options below. But it takes a lot of time ( more than 2days) still it is not finished. What can i do to get the relaxed parameters quickly MD.TypeOfRun Anneal MD.AnnealOption

[SIESTA-L] siesta-2.0 problem

I am facing a major problem. I installed siesta in my computer successfully. But some how, by mistake,I delete my entire siesta-2.0 directory with the command rm -rf siesta-2.0 Can i get my siesta-2.0 back. I am working in root directory. please help me in this matter. My entire

[SIESTA-L] Vibra problem

hello siesta user, i am facing a problem in using Vibra for PtN calculations. i got frequencies at gamma point 0.0032 0.0488 0.0540 526.0463 526.0609 526.0764 it is correct? but when i construct a supercell = 1 in all the three direction. and when i run the siesta

[SIESTA-L] Anneal option

dear siesta user, In siesta there is an option of MD.type of runAnneal. With the help of this can I do high pressure study with the help of that. Can any body suggest me what is the format of *.fdf file, if I use the “Anneal” option.

[SIESTA-L] lattice vectors

hello siesta user, can any body tell me what lattice vector i have to take for the following sturcture: 1. Zinc Blende 2. NaCl structure 3. Fluorite structure - Yahoo! India Answers: Share what you know. Learn something

[SIESTA-L] band line scale for hexagonal structure

Hi siesta user, i am doing the calculations of MgB2. i want to do the phonon of MgB2 with the help of Vibra. In that i have to give the Band Line Can anybody tell me What is the Band Line for the Hexagonal MgB2 with lattice constant 3.082 A and 3.515 A thank you Send instant

[SIESTA-L] Band line in Hexagonal structure

hello sir, Since i am doing the vibra calculation for the first time in Siesta, so i unable to recognize where i am commiting mistake. My frequencies are still -ve. As you suggest i increase the mesh cutoff and also displace the all the atoms in 3 cartesian direction. But still i got the

[SIESTA-L] Brillouin Zone points in Hexagonal structure

hello sir, Since i am doing the vibra calculation for the first time in Siesta, so i unable to recognize where i am commiting mistake. My frequencies are still -ve. As you suggest i increase the mesh cutoff and also displace the all the atoms in 3 cartesian direction. But still i got the

[SIESTA-L] egg box effect

Hi Andrei Postnikov, Sir , can you tell me one thing. There is a string in *.fdf file, which is an input file for fcbuild and vibrator SuperCell_10 SuperCell_20 SuperCell_30 What was that And one more thing how to displace all the atoms. i.e. is there any

[SIESTA-L] K Band Points

hi siesta user, In the Vibra directory, there is a file for si54.fdf, in which they specify the band lines as 1 2.00 2.00 2.00 \Gamma 15 2.00 0.00 0.00 X 25 0.00 0.00 0.00 \Gamma 20 1.00 1.00 1.00 L 20 2.00 0.00 0.00 X 15 2.00 1.00 0.00 W 20 1.00 1.00 1.00 L can anybody

[SIESTA-L] Band line automatically

hi siesta users, Can i get the band lines automatically, by giving some input in *.fdf file. I ask that because, in LMTO ( which is also an ab-initio calculation method), by giving only the space group we got the bandlines

[SIESTA-L] WriteKBands

hi siesta user, when i use WriteKbands to true in *.fdf file, then why it will not write the k band lines in some file, and also not in *.out file also or in which file i able to get the band lines with regards Bipul Rakshit