Re: [Pw_forum] Help in cif file atomic positions

2016-10-06 Thread Andrius Merkys
Dear Krishna, On 07/10/16 08:30, Krishnaiah Kallamadi wrote: > In a *cif* file attached below, two different atoms have same atomic > positions with occupancy of 0.5. Due to this i am not able to generate > *scf.in * file from cif2cell program. Please help me. you have to account

[Pw_forum] Help in cif file atomic positions

2016-10-06 Thread Krishnaiah Kallamadi
Dear friends, In a *cif* file attached below, two different atoms have same atomic positions with occupancy of 0.5. Due to this i am not able to generate *scf.in * file from cif2cell program. Please help me. N1 N 1. 1. 0.21657(2) 0.36(10) Uani 0.5 6 d S T P C 2 C1 C 1.

[Pw_forum] Simulation ends at forces greater than forc_conv_thr

2016-10-06 Thread quantum
Dear QE Friends: I am trying to optimize a crystal by allowing the atomic positions of hydrogens to relax. All other atoms of the crystal are held fixed. The QE input file is listed by the end of this message. QE starts with the self-consistent calculation using the initial guess of atomic p

Re: [Pw_forum] Quantum ESPRESSO @ Exabyte.io

2016-10-06 Thread Suza W
Very good news! thanks a lot Timur. Science must be enjoyed by all and should not be limited only within the rich and big groups, who have money, power and control to buy large supercomputers. The exabyte platform would presumably help talented but unfortunate small groups. Is there anyone in Qua

Re: [Pw_forum] (no subject)

2016-10-06 Thread Axel Kohlmeyer
On Thu, Oct 6, 2016 at 2:08 PM, stefano de gironcoli wrote: > don't really know anymore... Quantum ESPRESSO 6.0 has been just released. MS-MPI only supports MS Visual C++, which has no fortran support. axel > stefano > > > On 06/10/2016 20:01, Kanak Datta wrote: > > Dear researchers > > Can Qua

Re: [Pw_forum] (no subject)

2016-10-06 Thread stefano de gironcoli
don't really know anymore... Quantum ESPRESSO 6.0 has been just released. stefano On 06/10/2016 20:01, Kanak Datta wrote: Dear researchers Can Quantum Espresso 3.0 can be run with mpi distribution provided by microsoft i.e. MSMPI? In that case, will the command be the same? Best Kanak -- Ka

[Pw_forum] (no subject)

2016-10-06 Thread Kanak Datta
Dear researchers Can Quantum Espresso 3.0 can be run with mpi distribution provided by microsoft i.e. MSMPI? In that case, will the command be the same? Best Kanak -- Kanak Datta Lecturer Department of Electrical and Electronic Engineering Bangladesh University of Engineering and Technology Dha

Re: [Pw_forum] Quantum ESPRESSO @ Exabyte.io

2016-10-06 Thread Rolly Ng
Hi Timur, Very interesting. May I know the cost of using the facility? Best, Rolly On 10/06/2016 02:09 PM, Timur Bazhirov wrote: Fellow Quantum ESPRESSO users, Let me bring to your attention to exabyte.io : a web-based materials simulations platform with full support for

Re: [Pw_forum] Parallel Execution

2016-10-06 Thread Kanak Datta
Hi Reply to Manu Hedge: I have been using a windows platform computer. It is run on windows 7 enterprise version. Reply to Dr. Axel Kohlmeyer: I faced no problem with mpich2 before. I am facing them now. I saw your documentation at QE website and followed the first command: m p i e x e c - l

Re: [Pw_forum] regarding convergence of system

2016-10-06 Thread Amita Sihag
Dear sir It has worked.I really appreciate your help. Thank you Amita Department of chemistry Indian Institute of Technology Gandhinagar Gujrat,India On Tue, Oct 4, 2016 at 3:45 PM, Amita Sihag wrote: > Dear all > I am trying to converge a supercell(2*2*1) of LaCoO3. The system is not > converg