[QE-users] full relativistic calculation.

understand that QE is not FP-LMTO). According to that paper the combination of SR and SO can give completely way off results which do not fall between SR and full Dirac calculations. I believe this is related to the expertise of Andrea Dal Corso. Any comment will be appreciated. Thanks in adva

[Pw_forum] Compare spin-orbit with lsda

Hello, I wish to compare between lsda calculation with a full relativistic one, since they involve two different pseudopotentials. What restrictions should I put in the spin-orbit calculation in order to make it be equivalent to lsda? Thanks, Eitan Eidelstein, NRCN, Israel

[Pw_forum] orbital magnetization with paw pseudopotentials

Hello, is QE has a general implementation for orbital magnetization as done in PRB 81, 060409 R 2010 including paw pseudopotentials? I understand lorbm=.true. will not help me, am I correct? thanks, Eitan Eidelstein - from NRCN Israel. ___ Pw_forum

[Pw_forum] getting the local Hamiltonian in the PAW base.

hello, the function wannier_ham.x can give a local ("on site hamiltonian") in the wannier functions base. In order to make the QE communicate with DMFT procedure I wish to make the same Hamiltonian in the original PAW base together with the local density matrix. I believe It should be straightforwa

[Pw_forum] increasing the parameter npk

hello, is there any problem in increasing npk to 40? (except of memory and run time needed). thanks, eitan. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/55505a25/attachment.html

[Pw_forum] still execution problem when compiling with openmp and ifort + flags for mpif90

version of mpif90... gfortran 4.3.4 configure: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler gfortran-4.5 was detected configure: WARNING: assuming F90=gfortran, discarding gfortran-4.5 thanks, eitan. On Wed, Jan 2, 2013 at 3:30 PM, eitan eidelstein wrote: > >

[Pw_forum] compiling with ifort

My suggestion is that you should put a list in the web contains which packages have been tested by you with which compiler and O.S., Or in which combination of package compiler and O.S. you know it is not working (at least for the examples you give). this will reduce all that kind of mails. thanks,

[Pw_forum] execution problem when compiling with openmp and ifort

Hello, If I try to use QE.5.0.2 compiled with MPICC=icc CC=icc F90=ifort MPIF90=mpiifort F77=ifort MPIF77=ifort, all examples are o.k.. If I add --enable-openmp to the configure flags then examples 6,7,11 crashes: /home/eeitan/QE/espresso-5.0.2/PHonon/examples/example06 : starting This example s

[Pw_forum] PHonon examples crashes in SUSE 11.1 with compiled with ifort there is some memory problem in

or q grid. thanks, eitan. On Thu, Dec 27, 2012 at 5:55 AM, eitan eidelstein < eitan.eidelstein at gmail.com> wrote: > thanks for your answer. > I tried to figure the segmentation fault problem. > in that line you have: > etq = etfit(jbnd,eqqfit(ik)+nksfit*(

[Pw_forum] PHonon examples crashes in SUSE 11.1 with compiled with ifort there is some memory problem in

at 6:39 AM, eitan eidelstein < eitan.eidelstein at gmail.com> wrote: > > Hello, > I am using: > Linux admin 2.6.32.12-0.7-default #1 SMP 2010-05-20 11:14:20 +0200 x86_64 > x86_64 x86_64 GNU/Linux > Linux version 2.6.32.12-0.7-default (geeko at buildhost) (gcc version 4.3.4 > [

[Pw_forum] PHonon examples crashes in SUSE 11.1 with compiled with ifort

Hello, I am using: Linux admin 2.6.32.12-0.7-default #1 SMP 2010-05-20 11:14:20 +0200 x86_64 x86_64 x86_64 GNU/Linux Linux version 2.6.32.12-0.7-default (geeko at buildhost) (gcc version 4.3.4 [gcc-4_3-branch revision 152973] (SUSE Linux) ) #1 SMP 2010-05-20 11:14:20 +0200 SUSE Linux Enterprise Ser

[Pw_forum] PW and PHonon examples crashes in SUSE 11.1 with compiled with gfortran

Hello, I am using: Linux admin 2.6.32.12-0.7-default #1 SMP 2010-05-20 11:14:20 +0200 x86_64 x86_64 x86_64 GNU/Linux Linux version 2.6.32.12-0.7-default (geeko at buildhost) (gcc version 4.3.4 [gcc-4_3-branch revision 152973] (SUSE Linux) ) #1 SMP 2010-05-20 11:14:20 +0200 SUSE Linux Enterprise Ser