[Pw_forum] LDA+U job does not start on QE 5.2.1

Dear folks, I'm trying to run a vc-relax job in a TiO2 supercell with 72 atoms (48 O + 24 Ti) including Hubbard's U for both Ti d states and O p states using LDA and US pseudos. I must say that the same job without U's ended normally. Actually I'm using the converged atomic positions and

Re: [Pw_forum] Trouble linking fortran to c on Cray XC-40

Try "configure ARCH=crayxt", inspect and edit the "make.sys" file. Note that if for some reason "ftn" doesn't call the compiler you think, you will not get the behavior you expect. Paolo On Tue, Jun 21, 2016 at 6:22 PM, Downs, Andrew S CTR USARMY ARL (US) wrote: >

[Pw_forum] Trouble linking fortran to c on Cray XC-40

Hello All, I'm building from scratch qe 5.4.0 for a user of mine, and I'm trying to get it to compile with the Cray compiler, not intel, gnu or pgi. At the ./configure stage, the problem I run into is that some nested part of the configure script seems to think I'm using gfortran when I'm

Re: [Pw_forum] Invalid memory reference with GIPAW and USPPs

init_igk was indeed missing from PW/src/read_file.f90 After applying the patch you supplied, all calculations are now working. Thank you for your help. Best, Sean --- Sean A. Fischer, PhD Contractor, Code 6189 Theoretical Chemistry Section Naval Research Laboratory Office: (202) 404-0582 > On

Re: [Pw_forum] Invalid memory reference with GIPAW and USPPs

It works with the development version of QE. Try this: $ grep init_igk PW/src/read_file.f90 If nothing is found, try to apply the attached patch Paolo On Mon, Jun 20, 2016 at 9:19 PM, Sean A. Fischer, Contractor wrote: > That is the code around line 68 in

Re: [Pw_forum] QE in Parallel error

Hi Paolo, Thank you very much. I will try to do the installation by myself and see what happens. Thanks again On Tue, Jun 21, 2016 at 1:59 AM, Paolo Giannozzi wrote: > On Tue, Jun 21, 2016 at 10:42 AM, Mohammad Raihan Miah > wrote: > > > Do you

Re: [Pw_forum] QE in Parallel error

On Tue, Jun 21, 2016 at 10:42 AM, Mohammad Raihan Miah wrote: > Do you think that I need to change the configure file of Quantum Espresso? No: see point 4.5 of the FAQ, http://www.quantum-espresso.org/faq/parallel-execution/#4.5 and sec. 2.7.7 of the user guide:

Re: [Pw_forum] QE in Parallel error

Hi Paolo, Thank you very much for your reply. I suspected this also, but couldn't find the way to run the computation in parallel. I use the following command for parallel run for 20 k points. mpirun -machinefile $PBS_NODEFILE -np 4 pw.x -nk 2 -inp test.in> test.out Do you think that I need

[Pw_forum] How to speed up the phonon calculation for a system of 320 atoms

Dear Quantum Espresso Developers and Users, I need to run a calculation for a system of 320 atoms. However, I can use only 4 cores (mpirun -np 4) on 2 nodes (Memory in Total: 63*2=126Gb), otherwise ph.x will abort due to "insufficient virtual memory". The following result is for one

Re: [Pw_forum] QE in Parallel error

On Tue, Jun 21, 2016 at 12:19 AM, Mohammad Raihan Miah wrote: > During parallel computation I got the following error > [...] > I got the following line in my output too for np times. > > Serial multi-threaded version, running on1 processor cores Your copy of QE is