[Pw_forum] VASP pseudo potentials

Dear All, I would like to confirm calculation results from VASP using QE (qualitatively, but as quantitatively as possible). To achieve this purpose I need use pseudo potentials as similar as possible from each other. I do realize it is not allowed to directly convert VASP pseudo potentials int

[Pw_forum] Fwd: Enquiry about phonon calculation

Dear all, I am trying to perform a phonon calculation of Sr2MgWO6 double perovskite having Fm3m symmetry. I have relaxed the system using the following input file: &CONTROL calculation='vc-relax', restart_mode='from_scratch', prefix='SM' pseudo_dir = '/home/quantum/quantum/potenti

[Pw_forum] Issue with Raman Spectra

Dear all, I am a new user in Quantum Espresso. I am trying to generate the Raman spectra for a polymorph of Indium Oxide (space group 60, pnma, 20 atoms in unit cell). My input file is as follows: InO.ph.pnma.in phonons of InO at Gamma &inputph tr2_ph=1.0d-10, prefix='InO_pnma_opt',

Re: [Pw_forum] problem with DFT+U

There are many well-known problems of DFT+U, but none that is known to crash jobs with an obscure message. Rank 21 [Thu Jul 16 15:51:04 2015] [c4-2c0s15n2] Fatal error in PMPI_Bcast: > Message truncated, error stack: > PMPI_Bcast(1615)..: MPI_Bcast(buf=0x75265e0, count=160, > MPI_D

[Pw_forum] neb calculation - self covergence not achieved

hi every one in my one of NEB calculation ,the output shows self convergence not achieved .this happened in the first iteration itself.please help me how to my input BEGIN BEGIN_PATH_INPUT &PATH restart_mode = 'from_scratch' string_method = 'neb', nstep_path= 10, ds

Re: [Pw_forum] Convergence problem in NEB

0) Please do not reply to a message to start a different discussion. Please read this: http://www.quantum-espresso.org/forum/#1.0 1) Remove ESM, check whether you still have problems Paolo On Thu, Jul 16, 2015 at 5:19 PM, Nkosinathi Malaza wrote: > Hi, > > I also have a problem to relax a syst

Re: [Pw_forum] selection of number of unit cells

Hi, How do I write on the forum, please assist me. Warm regards N.Malaza On Thu, Jul 16, 2015 at 5:23 PM, chaitanya varma wrote: > I am presently working on Ni-Zn ferrite doped with divalent and trivalent > ions > i did work by synthesizing samples using sol-gel methods and did other > experim

[Pw_forum] selection of number of unit cells

I am presently working on Ni-Zn ferrite doped with divalent and trivalent ionsi did work by synthesizing samples using sol-gel methods and did other experimental work.now i am interested in giving explanation by doing DFT work. in this regard i want to how can two or more unit cells be selected (

Re: [Pw_forum] Convergence problem in NEB

Hi, I also have a problem to relax a system of Al and H20, the system does not finish it crashes. I have attached the output file. Please advise me further Kind regards N. Malaza On Thu, Jul 16, 2015 at 3:32 PM, Junning Li wrote: > Dear All, > I met a problem of convergence in NEB calcula

[Pw_forum] problem with DFT+U

Dear all, I am trying to have some DFT+U calculations on a system with Tb including f electrons. I've never done any Hubbard calc so I was increasing slowly the U parameters. The calcs goes well up to .8 but when I increase it simply crash after XX cycles with a nasty mpi error: Rank 21 [Thu Jul

[Pw_forum] Convergence problem in NEB

Dear All, I met a problem of convergence in NEB calculation. The calculation ended in a quite beginning time saying one of the images didn't converged. The input and output files are attached. The tail of the output file is follow: --

Re: [Pw_forum] need explanation for projwfc.x output

> On 16 Jul 2015, at 13:27, Raj kamal wrote: > > hi everyone > i need explanation for out put of dos and pdos(projwfc) which are created by > columns.please explain the outfile.thanks in advance. > > -- > BEST REGARDS, > RAJKAMAL.A. > RS,(SRM UNIV). >

[Pw_forum] error in running pw.x command

Dear all, I have recently installed PWscf (version 5.1) on our cluster (4 nodes, 32 cores). Ifort & mkl version 11.1 has been installed. When I run pw.x command on every node individually, for both the following command, it will work properly. 1- /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in 2- m

[Pw_forum] need explanation for projwfc.x output

hi everyone i need explanation for out put of dos and pdos(projwfc) which are created by columns.please explain the outfile.thanks in advance. -- *BEST REGARDS,* *RAJKAMAL.A.* *RS,(SRM UNIV).* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.or

[Pw_forum] "nat_todo",could anyone help me?

Dear all, I want to do phonon calculation on an adsorption system. I did a test calculation on a system, an molecule is adsorbed on a surface. I just want to calculate the vibration frequencies of the molecule and surrounding atom on the surface (19 atom). I set "nat_todo" in the input file of

[Pw_forum] Enquiry about phonon calculation

Dear all, I am trying to perform a phonon calculation of Sr2MgWO6 double perovskite having Fm3m symmetry. I have relaxed the system using the following input file: &CONTROL calculation='vc-relax', restart_mode='from_scratch', prefix='SM' pseudo_dir = '/home/quantum/quantum/potenti