[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

hree 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 wrote: From: Su

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 wrote: From: Sushil Auluck Subject: Re: [SIESTA-L] question about elastic constant To: SIESTA-L@listserv.uam.es Date

[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

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] LDA in rare-earth Nitride

LSDA. And what things should be keep in mind while generating the pseudopotential, bcoz for 4f orbital in Gd, I am not getting a good match between logrithmic derivative of PS and AE. Kind provide me useful suggestions Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah

[SIESTA-L] Projected density of states

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

[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

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 and

[SIESTA-L] results in orthorombic SrRuO3

... 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

[SIESTA-L] problem in downloading siesta-2.0.1

that's why 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

[SIESTA-L] Phonon calculation of Pyrite PtN2

reduce the value of Mesh cutoff to less value?? Please help me in this regard It will be very kind of you all... thanks Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919406540952 Bollywood, fun, friendship, sports and more

[SIESTA-L] Fwd: How to optimise an ortho-rhombic crystal structure.

parameter in nice agreement. But the atomic positions changes too much. Especially the Ca and the oxygen. I really dont understand why the position changes too much. So I hope if anybody have done ortho-rhombic structure, kindly guide me. Bipul Rakshit

[SIESTA-L] Fw: Bug in band structure.

Bipul Rakshit SRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919406540952 --- On Mon, 19/5/08, bipul rakshit <[EMAIL PROTECTED]> wrote: From: bipul rakshit <[EMAIL PROTECTED]> Subject: Bug in band structure. To: "siest

[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 als

[SIESTA-L] compilation for siesta-1.3, need arch.make file

hello siesta user,can anybody have the arch.make file for compilation of siesta-1.3 for parallel machinesI have IBM AIX machines,with mpxlf, mpxlf90 and mpxlf95 compiler.regardsBipul 5, 50, 500, 5000 - Store N number of mails in your inbox. Click here.

[SIESTA-L] compilation for siesta-1.3

hello siesta user,can anybody have the arch.make file for compilation of siesta-1.3 for parallel machinesI have IBM AIX machines,with mpxlf, mpxlf90 and mpxlf95 compiler.regardsBipul Forgot the famous last words? Access your message archive online. Click here.

[SIESTA-L] compilation for siesta-1.3

hello siesta user,can anybody have the arch.make file for compilation of siesta-1.3 for parallel machinesI have IBM AIX machines,with mpxlf, mpxlf90 and mpxlf95 compiler.regardsBipul Chat on a cool, new interface. No download required. Click here.

[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] question about Pseudopotential testing

nic&d    1 2 3    4 5 &d 1 0. &d 2 0.4308 0. &d 3 0.4961 0.0653 0. &d 4 0.9613 0.5305 0.4652 0. &d 5 1.4997 1.0689 1.0036 0.5384 0. *- End of series * spdfg &d&v ATM3 12-JUL-02 Si Test -- GS 3s2 3p2 ATM3 12-JUL-02 Si Test -- 3s2 3p1 3d1 A

[SIESTA-L] calculation of rare-earth antimonide

hello siesta users, I am doing electronic calculation for NdSb with car and LDA, its experimental lattice parameter a0=6.326 Ang   while after relaxation i am getting a0= 6.761 Ang Since LDA underestimate the lattice parameter, but in this case it is overestimate quite largely while generat

[SIESTA-L] about phonon frequency

hello siesta users, i am doing phonon calculation for pyrite structure of platinum nitride which contain 12 atoms in a unit cell.when i took supercell 1, then the total no. of atoms are 324. and i got many -ve frequencies in the high symmetry directions.but if i took supercell 2, then the total

[SIESTA-L] phonon frequency in Vibra

hello siesta users, I am doing the lattice dynamics of c-BN with vibra. I am finding the zone center frequencies. But the frequencies have somewhat low values as compared to experiment. So my questions is how to increase the value of the frequencies. I mean in which parameters the frequ

[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 MD.UseSt

[SIESTA-L] restart of phonon cal.

g. Regards Marcel On Fri, 2 Mar 2007, bipul rakshit wrote: 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--- End Message ---

Re: [SIESTA-L] hello

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 rakshi

[SIESTA-L] free energy

hello siesta user, i am doing MD simulations with nose and parrinello rahmanbut in each MD steps the KS energy and the free energy become equal but i think the KS potential and the free energy is different Is i am right or if no, then why they become equal ---

[SIESTA-L] free energy

hello siesta users, i am doing MD simulations. while doing the MD simulations it gives the free energy and KS energy at each steps And also at the end when run finishes it give another value of free energy... but that last value which siesta gives is quite

[SIESTA-L] LDA+U

hello siesta users, I am doing some calculation for Rare earth compounds which include f electrons. For these type of compounds LDA+U method is successful. So can anybody using LDA+U or SIC+LSD method with siesta. If so, then can you please interested to share this with me..

[SIESTA-L] WARNINGS

hello siesta user, when some time doing MD or Vibra, these type of messages comes... what is the reason behind that...and how correct it?? siesta: WARNING: Atoms 235 243 too close: rij =0.00 Ang siesta: WARNING: Atoms 236 244 too close: rij =0.00 Ang s

[SIESTA-L] How to handel the f-electron systems with SIESTA

hello siesta users, I want to do electronic structure cal. for some rare earth chalcogenides and Pnictides compuonds like CeSb, PrSb, NdSb etc.. I read some literature about the previous ab-initio cal of those compounds. And i find that simple LDA or GGA is not able to investigate tho

[SIESTA-L] About relation of pseudo and Meshcuttoff

hello siesta users, I just want to know, what is the relation of the logder R and the rc's of the pseudopotential file with the meshcutoff we use in the siesta fdf file. And is there any related references which help me in understanding the things -

[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 fd

[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 processors.

[SIESTA-L] question about energy of single atom

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 1

[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 1

[SIESTA-L] error in pseudopotential file

hello siesta users, i am doing cal on LaSb, after generating the ps file when i run siesta it gives the following error, Can anybody tell me how to overcome this error. I thought i have to reduce the rc for KB projector, but how?? i am attaching the ps file with that xc_check: Exchange-correl

[SIESTA-L] question about pseudopotential file

hello siesta user, can anybody tell me what is the no. marked in red in the pseudopotential file below, just after the tm2 value. and what must be the value of that no. compared to rc's. # # Note that this configuration is ionic (+2) # pe Lanthanum tm2

[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 cu

[SIESTA-L] how to use the verlet restart option

hello siesta user, can any body telll me how to use the Sn.VERLET_RESTART option actually i do a cal. by using the verlet option and quench option but i didnt get the final co-ordinates, In which file did i get the final co-ordinate - Get the

[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] siesta for metals

hello siesta users, If i want to study a system e.g. Sn (tetragonal), in metallic form, then what changes i have to do in the pseudopotential and in sn.fdf file. I include 4d orbital in pseudopotential file and here i send the fdf file... Is this fdf file is correct or enough for studying

[SIESTA-L] Error in Cholesky factorisation in cdiag

hello siesta, I am doing calculation on beta Sn... but i get the Error in Cholesky factorisation in cdiag (see below) In the input file sn.fdf i attached. Also i already see the previous mails regarding this i use all those options in sn.fdf... but nothing works. also i use ifort comp

[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

n some 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

[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 clu

[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 a

[SIESTA-L] phonon calculation problem

hello siesta user, i am doing phonon calculation of PtN in zinc-blende structure (2 atms) i able to construct supercell with 250 atoms (supercell_1 2,supercell_2 2, supercell_3 2 ) but when i run the siesta command then the following error comes * Spatial decomposition: Cutoff

[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] 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 - Here’s

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

hello wang, yes you are right... put the UseSaveData .true. option in the old fdf file and then use the siesta command you can also check that you calculation is restarted.bcoz somewhere in the *.out file it is written Reading density matrix... (see the output file) But, dont get confused wh

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] problem while compliing vibra on parallel IBM machine

hello siesta user, i able to install the siesta 2.0 in IBM machine, with -q64 option in the arch.make file. But when i try to compile vibra by typing make in vibra directory it give me the following error Compilation architecture to be used: powerpc-ibm-aix5.2.0.0--Xlf mpxlf_r -c -I../../../Sr

[SIESTA-L] vibra problem

hello siesta user, i am using siesta2.0 in aix parallel machine... i able to compile siesta sussesfully, but when i try to compile the vibra package then the following error comes. mpxlf -c -I../../../Src fcbuild.f "fcbuild.f", line 29.11: 1514-267 (S) The current p

[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 reduce

[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 gen

[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 mpi__inc

[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 f

[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 STA

[SIESTA-L] siesta-2.0 in aix ibm machine

hello siesta user, i am installing siesta 2.0 in aix ibm powerpc machine. i install the ATLAS, BLACS and scalapack libraries when i try to make the arch.make file with the command ./configure --enable-mpi --enable-fast --with-siesta-blas --with-siesta-lapack --with-scalapack=/afs/ene

[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 mo

[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 send

[SIESTA-L] problem in vibra

hello siesta user, i have one problem in using. when i use siesta < ptn-siesta.fdf then an error comes. 1525-108 Error encountered while attempting to allocate a data object. The program will stop. i find that this error comes because i use the data block PAO, but if i use PAO

[SIESTA-L] gen basis

hello siesta users, can any body tell me what is the exact way of using the gen basis programme. here i am sending the Sn.psf and Sn.fdf file I use the script as follows: i am in the directory of Sn sh ../gen-basis.sh Sn.fdf Sn.psf and then i got the following error ../gen-basis.sh[

Re: [SIESTA-L] hello

nd the 2nd one. You 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,

[SIESTA-L] restarting phonon calculations

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

[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] vibra problem

hello siesta users, i am doing some phonon calculations on ptn. but when i run the siesta command then the following error comes "1525-108 Error encountered while attempting to allocate a data object. The program will stop" can anybody tell me what is the error. I also send the required fi

[SIESTA-L] programe for LO-TO splitting

hello siesta user, i have some calculations on lo-to splitting. In the manual the version for lo-to splitting is not with vibra in siesta so how can i get this package. also i mail to Tom Archer, but no responce... plz guide me

[SIESTA-L] patch files

hello siesta user, can you tell me where in siesta-2.0.1, i find the patch files for siesta-2.0 In siesta website it is written that patch files for siesta2.0 is in siesta2.0.1. And one more thing is this new version is ready to use in parallel (mpi) thanks

[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 problem

[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 while running in MPI

hello siesta user, i able to install the siesta2.0 in parallel But when i give a job in parallel it gives me the following problem.. Feb 20 17:41:24 2007 8665 4 6.2 checkPJLStartup: PAM received the last TaskStarter registration more than 60 seconds ago. Shutting down the job ... T

[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] Problem of parallel siesta 2.0

hello siesta user, i able to install siesta in parallel computer... But when i run the siesta command using the following command mpich.gen siesta.sh -np 4 -linux -queue medium_2h -out sms.out12 there is an error in the sms.out12 file... Feb 12 11:28:33 2007 26297 4 6.2 checkPJLStart

[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 - Ya

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

/libf77blas.a(ATL_F77wrap_zsyrk.o)(.text+0x3d): In function `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 o

[SIESTA-L] compilation problem in parallel siesta

hello siesta users, here i am attaching my arch.make file... after typing the make it give the following error pgf90-Fatal-Could not find alternate compiler: /afs/enea.it/software/pgi_522/linux86/axlib/bin/pgf90 i have the pgf90 complier, but it is not the correct path how a

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 positi

[SIESTA-L] No structural relaxation

.8197 Ang 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

[SIESTA-L] No structural relaxation

hello siesta user, i am doing calculation on beta-Sn (tin), i.e. high pressure phase of tin. a=b=5.8197 Ang 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

[SIESTA-L] Sn (tin) pseudo and basis

hello siesta user, Can anybody give me the pseudo and basis for Sn. thankyou 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 your Yahoo! Messenger. Download Now! http

[SIESTA-L] SmS calculation

the SIC energy, when i am finding the DOS of SmS. Bipul Rakshit JRF DAE-BRNS Computational Research Lab. Barkatullah University, Bhopal 462 026, India Mob.: +919827539385 - Find out what India is talking about on - Yahoo! Answers

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 ki

[SIESTA-L] License for siesta

files 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 m

Re: [SIESTA-L] spin orbit interaction

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, >

[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 calculati

[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] Pseudo and Basis for co-related systems

hello siesta users, can any body give the Pseudo and basis for the following elements Sm S Tm Se thanks - Find out what India is talking about on - Yahoo! Answers India Send FREE SMS to your friend's mobile fr

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