[SIESTA-L] pressure dependence of elastic properties

Hi I am studying electronic and magnetic properties of Heusler alloy (cubic structure ) at zero and elevated pressures. To have an estimate of stability of the material, i want to calculate elastic constants at different pressures. I've calculated the elastic constants for zero pressure. But  h

Re: [SIESTA-L] DOS ploting

Hello You are supposed to put values for -s ( Broadening parameter in eV), -n (Number of energy points at which to compute the DOS), -m (emin    Minimum energy in range), -M (emax    Maximum energy in range) etc. e.g: ./Eig2DOS  -s 0.02 -n 500 -m 20 -M 10 -f  < Si.EIG > Si.dos -h i hope it help

Re: [SIESTA-L] TBTrans compilation error

from the different versions). Kind regards Nick 2013/4/1, seema dogra : > > Hello users > > While compiling TBTrans i got following errors: > >  In file m_tbt_gf.F90:57 > > double precision, allocatable, dimension (:,:) :: H, xij >

Re: [SIESTA-L] siesta-trunk-431 compilation error

Hi even on lowering the optimization flags the error is same mpif90 -c -g -O0   `FoX/FoX-config --fcflags`    /home/trunk-431/Src/spher_harm.f /home/trunk-431/Src/spher_harm.f: In function ‘ylmexp’: /home/trunk-431/Src/spher_harm.f:296: internal compiler error: in modified_type_die, at dwar

[SIESTA-L] siesta-trunk-431 compilation error

Hello users While compiling siesta-trunk-431 on redhat (i386) OS i got following error: /home/siesta-trunk-433/Src/spher_harm.f: In function ‘ylmexp’: /home/siesta-trunk-433/Src/spher_harm.f:296: internal compiler error: in modified_type_die, at dwarf2out.c:8495 make: *** [spher_harm.o] Error 1

[SIESTA-L] TBTrans compilation error

Hello users While compiling TBTrans i got following errors:  In file m_tbt_gf.F90:57 double precision, allocatable, dimension (:,:) :: H, xij   1 Error: ALLOCATABLE attribute conflicts with DUMMY attribute at (1)  In file m_tbt_gf.F90:58 integer,

Re: [SIESTA-L] siesta execution problem on cluster

u use OpenMPI, you want the mkl_blacs_openmpi libraries from mkl. And then watch out that you get the right combination of integer and pointer size... Good luck,    Herbert On 19/03/13 13:53, seema dogra wrote: > > >     Hello everyone, > >     While trying to execute SIESTA on cl

[SIESTA-L] siesta execution problem on cluster

Hello everyone, While trying to execute SIESTA on cluster (CentOS 5.2 (x*86_64 GNU/Linux) 64-bit) I am getting following errors:: 1. if I am using command  /opt/mpi/openmpi/1.3.3/intel/bin/mpirun  -np 8 /opt/bin/siesta-parallel.x < template > t.out then program starts to run but stops after

[SIESTA-L] make: *** [siesta] Error 1

Hello I am trying to install siesta-3.1 in parallel. I have succesfully installed BLAS, BLACS, LAPACK and SCALAPACK. I am using openmpi-1.6.2. I am gettting the following error: cdiag.o: In function `cdiag_': /home/user/siesta-3.0-rc2/Src/cdiag.F:437: undefined reference to `pzhegvx_' /home/user/

[SIESTA-L] Fermi Energy

Dear users, I am doing DFT calculations for transition-metal based system with relativistic pseudo-potentials. During CG-relaxtion of the system i obtain positive value of the fermi enrgy. part of output file siesta: Program's energy decomposition (eV): siesta: Ebs =  -814.5454