[SIESTA-L] Procedure to calculate electron localization function and charge density plot

Dear users, Can anyone suggest tutorials explaining the procedure to calculate electron localization function and density plots and also how to analyse them. Thanks in advance... Regards Anaya

[SIESTA-L] How to calculate electron localization function and density plots

Dear users, Can anyone suggest tutorials explaining the procedure to calculate electron localization function and density plots and also how to analyse them. Thanks in advance... Regards Anaya

Re: [SIESTA-L] Problem in SCF convergence in spin polarized calculations

all > I would suggest to not use this flag. It shouldn't influence how it > performs (in its current state). > > 2018-02-07 11:12 GMT+01:00 Ananya Rajpoot : > >> Dear users, >> >> I am interested in simulation of Graphene ribbons doped with Fe. When I >> proce

[SIESTA-L] Problem in SCF convergence in spin polarized calculations

Dear users, I am interested in simulation of Graphene ribbons doped with Fe. When I proceed with the spin-polarized calculations, the SCF in first CG run didn't converge. It is taking 500 SCF cycles or even more during convergence. Should I change pulay parameters? Or Linear mixing schemes? If pu

[SIESTA-L] SCF convergence in spin polarized calculations

Dear users, I am interested in simulation of Graphene ribbons doped with Fe. When I proceed with the spin polarized calculations, the SCF in first CG run didnt converge. It is taking 500 SCF cycles or even more during convergence. Should I change pulay parameters? Or Linear mixing schemes? If pul

[SIESTA-L] Fwd: How to set spin polarization variables

Dear users, I am interested in simulation of Graphene ribbons doped with Fe. How to appropriately set following variables for above system: SpinPolarized true NonCollinearSpin true or false??? DM.InitSpinAF true or false?? FixSpin true or false?? Or when to use this variable? TotalSpin what i

[SIESTA-L] How to set spin polarization variables

Dear users, I am interested in simulation of Graphene ribbons doped with Fe. How to appropriately set following variables for above system: SpinPolarized true NonCollinearSpin true or false??? FixSpin true or false?? Or when to use this variable? TotalSpin what is the appropriate value? Kindl

Re: [SIESTA-L] Help for arch.make n libraries for Siesta installation

desired > version. > > > 2017-07-23 2:05 GMT+02:00 Ananya Rajpoot : > >> Dear Dr Nick, >> >> While installation of parallel version: >> >> I tried with only one of the libraries (only Blas or lapack) it is giving >> error during installation: >>

Re: [SIESTA-L] Help for arch.make n libraries for Siesta installation

rises when Blas is not there. Also, the serial version with lapack and parallel version with both libraries giving us nearly same results in terms of energies and E-plot. Kindly, clear this confusion. I will be highly obliged. With Regards Ananya On 23 Jul 2017 4:51 a.m., "Ananya Rajpoot&q

Re: [SIESTA-L] Help for arch.make n libraries for Siesta installation

. Kindly, clear this confusion. I will be highly obliged. With Regards Ananya On 23 Jul 2017 3:57 a.m., "Ananya Rajpoot" wrote: > Dear Sir, > > I am thankful for your response. If you compiled using openmpi then kindly > share your arch.make file. > > Thanking you &g

Re: [SIESTA-L] Help for arch.make n libraries for Siesta installation

ent of the file with > "/root/siesta-x.x/Obj" > > 5. In the tests directory (in both of your tests), enter make command to > exectue Makefile and run the tests. It takes long to run all the tests. > I hope it well be ok for you > Good luck > > On 24 Jun 2017 1:30 a.

Re: [SIESTA-L] Help for arch.make n libraries for Siesta installation

of the LAPACK and BLAS libraries, do NOT specify two or > more. Only one library, and only once. > 2. NetCDF is not required. So no worries. > 3. Do not specify double libraries. > > As I said, otherwise it looks good. :) > > 2017-06-24 22:12 GMT+02:00 Ananya Rajpoot : > >

Re: [SIESTA-L] Help for arch.make n libraries for Siesta installation

t; Also, please note that the 4.1 series is a beta release and if using the > beta release series it is imperative to keep using the updated versions > (currently the 4.1-b2 is released, and very soon the 4.1-b3 will be > released). > > See https://launchpad.net/siesta/+milestone/4.1-b3

Re: [SIESTA-L] Help for arch.make n libraries for Siesta installation

soon the 4.1-b3 will be > released). > > See https://launchpad.net/siesta/+milestone/4.1-b3 for release dates. > > 2017-06-22 23:39 GMT+02:00 Ananya Rajpoot : > >> Hello Siesta community >> >> I am a new user of Siesta. I recently installed Siesta-4.0 b1 version o

Re: [SIESTA-L] Help for arch.make n libraries for Siesta installation

beta release and if using the > beta release series it is imperative to keep using the updated versions > (currently the 4.1-b2 is released, and very soon the 4.1-b3 will be > released). > > See https://launchpad.net/siesta/+milestone/4.1-b3 for release dates. > > 2017-06-22 23:39 G

[SIESTA-L] Help for arch.make n libraries for Siesta installation

Hello Siesta community I am a new user of Siesta. I recently installed Siesta-4.0 b1 version on my cluster. I am just curious that wether I have used correct arch.make file with correct libraries or not, hence I am requesting all of you to please verify the same. The arch.make file and library li