Re: [SIESTA-L] compiling error

t, Mariusz. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodowska University Fax: +48 81 537 6191 pl. M. Curie-Sklodowskiej 1 E-mail: [EMAIL PROTECTED] 20-031 Lublin, Poland

[SIESTA-L] mkl10+ifort10

Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodowska University Fax: +48 81 537 6191 pl. M. Curie-Sklodowskiej 1 E-mail: [EMAIL PROTECTED] 20-031 Lublin, Poland http://www.fnano.umcs.lublin.pl

Re: [SIESTA-L] gnubands error

Dear Ricardo, Increase value of 'maxk' parameter in 'gnubands.f' file in 'Util' directory and recompile it. All the best, Mariusz ---------- Dr Mariusz Krawiec Institute of Physics

Re: [SIESTA-L] parallel over orbitals

stall scalapack with new mpich. When I did it, everything is working fine now. All the best, Mariusz. ---------- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodo

[SIESTA-L] parallel over orbitals

ode 1 --- Any idea what could be a rison for that ? All the best, Mariusz. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodowska University

[SIESTA-L] Si basis

it for a number of pseudos. So the question is, is it acceptable such a large value of PAO.EnergyShift ? All the best, Mariusz. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie

Re: [SIESTA-L] band structure

Dear Cherry, Of course 1/Bohr ! Sorry for the mistake. Mariusz. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodowska University Fax: +48 81 537

Re: [SIESTA-L] band structure

Dear Cherry, k in output .bands file is in Bohr. pi/a or ReciprocalLatticeVectors is the input format for block BandLines only. All the best, Mariusz. -- Dr Mariusz Krawiec Institute of Physics

Re: [SIESTA-L] Error with parallel siesta for k-points

dierctory, make sure you have proper arch.make file for parallel calculations and then compile it. All the best, Mariusz. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodowska

Re: [SIESTA-L] Error with parallel siesta for k-points

-------- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodowska University Fax: +48 81 537 6191 pl. M. Curie-Sklodowskiej 1 E-mail: [EMAIL PROTECTED] 20-031 Lublin, Poland http://www.fnano

Re: [SIESTA-L] More on Cholesky in parallel siesta

Dear Sergey, We don't have installed it on our cluster but it might be a good idea to get it. I will think about it. All the best, Mariusz. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +

Re: [SIESTA-L] More on Cholesky in parallel siesta

Dear Vasilii, Thanks for your message. Unfortunately nothing is working in my case. Indeed, it would be nice if the developers have a look at this. All the best, Mariusz. -- Dr Mariusz Krawiec Institute of Physics

[SIESTA-L] More on Cholesky in parallel siesta

. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodowska University Fax: +48 81 537 6191 pl. M. Curie-Sklodowskiej 1 E-mail: [EMAIL PROTECTED] 20-031 Lublin, Poland

Re: [SIESTA-L] parallel mode problem

. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodowska University Fax: +48 81 537 6191 pl. M. Curie-Sklodowskiej 1 E-mail: [EMAIL PROTECTED] 20-031 Lublin, Poland http

Re: [SIESTA-L] parallel mode problem

bytes => You can increase the amount of memory by setting the environment variable => P4_GLOBMEMSIZE (in bytes); the current size is 4194304 Cheers, Heribert Reis ------ Dr Mariusz Krawiec Institute of Physics

Re: [SIESTA-L] parallel mode problem

E (in bytes); the current size is 4194304 p0_5146: p4_error: alloc_p4_msg failed: 0 It is quite wired. All the best, Mariusz. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M

[SIESTA-L] parallel mode problem

. Thanks for any suggestions. Mariusz. -- Dr Mariusz Krawiec Institute of PhysicsPhone: +48 81 537 6146 M Curie-Sklodowska University Fax: +48 81 537 6191 pl. M. Curie-Sklodowskiej 1