Re: [Pw_forum] QE installation with OpenMPI

2017-01-25 Thread Aldo Ugolotti
Actually this combination (OMPI 2.0.1 + QE 6.0) seems to be working fine. I will also cross-check it by trying a longer simulation. I will also try QE-5.4.0 with an older version of OMPI. As for now, thank you all for your support. Regards, Aldo Il 25/01/2017 16:17, Filippo SPIGA ha scritto:

Re: [Pw_forum] QE installation with OpenMPI

2017-01-25 Thread Filippo SPIGA
Out of cusiosity, have you tried QE 6.0? On Jan 25, 2017, at 7:00 AM, Aldo Ugolotti wrote: >> and have you set your PATH and LD_LIBRARY_PATH correctly after installing >> Open MPI? > Yes, I have. PATH and LD_LIBRARY_PATH are including openMPI installation > folder.

Re: [Pw_forum] QE installation with OpenMPI

2017-01-25 Thread Aldo Ugolotti
> and have you set your PATH and LD_LIBRARY_PATH correctly after installing > Open MPI? Yes, I have. PATH and LD_LIBRARY_PATH are including openMPI installation folder. > > Please send us the "install.config.log" file, this will hel understanding > what it is going on ... > > The log files can

[Pw_forum] Use of nspin simultaneously with noncolin.

2017-01-25 Thread Mohammed Ghadiyali
Thanks for the reply. Basically this is what I should do noncolin = .true., lspinorb = .true., starting_magnetization = 0, But after this would I be able to get the spin up and down components in the band structure separate? Regards, Ghadiyali Mohammed Kadre

Re: [Pw_forum] Use of nspin simultaneously with noncolin.

2017-01-25 Thread Giovanni Cantele
As specified here: http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node10.html#SECTION00043030 with noncolin set to .true. the code will perform either

[Pw_forum] Use of nspin simultaneously with noncolin.

2017-01-25 Thread Mohammed Ghadiyali
Dear ALL, I and currently working on the bi-layer 2D tin and I having band splitting when SOC is implemented. I want to further investigate this band splitting, similar to the work published here: J. Phys. Chem. Lett. 2016, 7, 2175?2181 (10.1021/acs.jpclett.6b00693) Here they have

Re: [Pw_forum] QE installation with OpenMPI

2017-01-25 Thread Filippo SPIGA
On Jan 25, 2017, at 2:10 AM, Aldo Ugolotti wrote: > I have tried it and unluckily it is not effective. I am still able to run a > parallel calculation within the same node, but if I ask to start the tasks on > a different node, the mpirun command remains stuck. and

Re: [Pw_forum] ibrav=3 crystal axes

2017-01-25 Thread Paolo Giannozzi
On Wed, Jan 25, 2017 at 8:48 AM, Mihalis Kavousanakis wrote: > Dear all, > > I have a question regarding ibrav=3 crystal axes, which are reported as > v1=(a/2)(1,1,1), v2=(a/2)(-1,1,1), v3=(a2/2)(-1,-1,1) > > Should these be rather: > v1=(a/2)(-1,1,1),

Re: [Pw_forum] K-Points problem in scf calculation

2017-01-25 Thread Giovanni Cantele
How did you get the list of 47 k-points? The header of the scf.out file, as explicitly printed in output, reports the k-point in cart. coord. in units 2pi/alat. However, if you just copied that list, you specified in the new input crystal units. If this is the case, you do not use the list of

Re: [Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

2017-01-25 Thread Timrov Iurii
Dear Prem Sen, > How to check the convergence for both the codes ?? First of all you need to make convergence tests for the ground-state calculation (with respect to the supercell size, kinetic energy cutoff for the wavefunctions (and density/potentials in the case of USPP)). In the

Re: [Pw_forum] QE installation with OpenMPI

2017-01-25 Thread Aldo Ugolotti
/If you do not have Intel compilers installed, just run "./configure --enable-parallel" without specify MPIF90, FC or CC. /I have tried it and unluckily it is not effective. I am still able to run a parallel calculation within the same node, but if I ask to start the tasks on a different node,