[Pw_forum] (no subject)

dear users how can we calculate the weight of phonon inequivalent q wave vectors what we've got in output of ph.x executable ? Vineet Kumar Pandey IISER PUNE, INDIA PINCODE-411008 Phone: +91 8853094275 ___ Pw_forum mailing list

Re: [Pw_forum] Fwd: Error in lambda.x run

In a regular grid, the weight if every k point is the same: 1/number of points p.s. are you sure you are answering "t" to "write all k"? -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/

Re: [Pw_forum] Simulation Stops in the middle without any error.

Using a remote desktop is not the best way to run any simulation, if there is a network problem your simulation gets interrupted. You've better talk to some it expert in your institution (I'm sure there is one), or at the very least, use nohup kind regards

Re: [Pw_forum] Fwd: Error in lambda.x run

Thanks Lorenzo, No, I'm not answering "t" since I'm only interested in the special q points for lambda.x input. I guess I didn't succeed in modifying the code very well to take a negative ibrav. But I've being able to use an scf calculation to get the needed q-points as suggested by Duc-Long.

[Pw_forum] MoO3 input file

Hi dear all, I have a problem with making MoO3 input file for scf calculations. I have the cell parameters and atomic positions in crystal. How can I make the right input file with them? cell parameters are a(Angestrom)= 3.9624 b= 13.860 c=3.9671 and positions are: Mo 0.08503 0.10133 0.25

[Pw_forum] MaX Prize Call is open!

Dear all, MaX - Materials at the Exascale [www.max-centre.eu] - European Centre of Excellence on materials research via HPC and HPC towards the exascale - will award the MAX PRIZE FOR FRONTIER HPC APPLICATIONS IN MATERIALS RESEARCH - 2017 to recognize frontier research, performed anywhere in

Re: [Pw_forum] Simulation Stops in the middle without any error.

Dr. Paulatto, Thank you for your advice. nohup is for ssh or remote desktop sessions on xrdp? I googled nohup and found that its for ssh sessions. Please correct if I am wrong. Thank you Sincerely Rajesh. On Wed, Jul 19, 2017 at 8:29 PM, Lorenzo Paulatto < lorenzo.paula...@impmc.upmc.fr>

Re: [Pw_forum] MoO3 input file

Just insert position vectors a 0 0 0 b 0 0 0 c and choose crystal in atomic positions and insert atom positions in load coordinates. On Wed, Jul 19, 2017 at 8:34 PM, hamed asadi wrote: > Hi dear all, > I have a problem with making MoO3 input file for scf calculations. >

Re: [Pw_forum] Band parallelization of EXX ACE in QE 6.1

Thanks, this is a small case (16 Silicon) with ONCV pseudo potential. Run with 16 processors per node and 4 nodes (64 procs in total), with nb=1,2,4,8 the results are all the same, and the ACE energies in the output file are ACE energy-9.83550603 ACE energy-9.85593641 ACE

[Pw_forum] estimating memory usage for vc-relax calculations

Dear Users, I would like to perform tons of vc-relax calculations on a variety of compounds. I would like to have a reliable estimate of the memory usage before performing the calculations. I have already performed some vc-relax calculations, and I am wondering if there is any way to use these

[Pw_forum] Using Quantum Espresso on Cloud Supercomputers

Dear Quantum Espresso Community, This may be useful to some of you. Kogence is offering free cloud supercomputing for Quantum Espresso simulations of materials. You can fire simulations on machines as good as 128cores on single node or cluster many such nodes together. This

Re: [Pw_forum] (no subject)

Try running your simulations on kogence.com. You would avoid dealing with all these issues. On Tue, Jul 18, 2017 at 7:33 PM, Rajesh wrote: > This may help > https://www.physicsforums.com/threads/fortran-runtime-error- > end-of-file.716352/ > > On Tue, Jul 18, 2017

[Pw_forum] (no subject)

suppose we have octa-core processor, can we run QE code as mpirun -np 8 .. or we have to use less no. of processors than we have for QE code like mpirun -np 7 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

It will be better to run on 6 On Thu, Jul 20, 2017 at 9:18 AM, Shishir Timilsena wrote: > suppose we have octa-core processor, can we run QE code as > mpirun -np 8 .. > or we have to use less no. of processors than we have for QE code like > mpirun -np 7 > >