[Pw_forum] about antiferromagnetic case

Dear Community, I am working on K2MnF6 which has cubic lattice with Fm-3m symmetry (no 225). I have already done non-magnetic (NM) and ferromagnetic (FM) cases. Unfortunately, I have been locked to antiferromagnetic (AFM) case. Let me tell you the little story: its primitive cell has one Mn

[Pw_forum] about MPI and OpenMP threads for QE-GPU

Dear All, I am trying to do some calculations on simple silicon with GPU support as a test case before proceeding serious work. QE-GPU has been installed by intel cluster suite 13, cuda 5.5 and latest svn commits of QE and QE-GPU. MANUAL_DFLAGS = -D__MPICH_SKIP_MPICXX

[Pw_forum] Error for fft_scalar.f90

Dear All, The compiler procedure was exiting by an error when I used -D__DFTI instead of -D__FFTW3: fft_scalar.f90(1790): error #6404: This name does not have a type, and must have an explicit type. [FFTW_ESTIMATE] 1, FFTW_ESTIMATE ) ^

Re: [Pw_forum] Error for fft_scalar.f90

Dear Filippo and Paolo, Thank you for your answers and comments on the questions for QE-GPU and fft_scalar.f90. With my best wishes, Mutlu. --Mutlu ÇOLAKOĞULLARITrakya Universitesi Fen FakultesiFizik Bolumu22030 Merkez-EDİRNE

[Pw_forum] About zero forces.

? ? ?Mutlu.? ______ Mutlu COLAKOGULLARI Phone ? ? : +90 (284) 235 1179 (ext: 1207) Address ?: ?Trakya University ? ? ? ? ? ? ? ?Sciences Faculty, ?Department of Physics, ? ? ? ? ? ? ? ?Balkan Campus, (22100) Merkez - Edirne - TURKEY Home page: http://goo

[Pw_forum] About Zero Forces

? ? ?Mutlu.? ______ Mutlu COLAKOGULLARI Phone ? ? : +90 (284) 235 1179 (ext: 1207) Address ?: ?Trakya University ? ? ? ? ? ? ? ?Sciences Faculty, ?Department of Physics, ? ? ? ? ? ? ? ?Balkan Campus, (22100) Merkez - Edirne - TURKEY Home page: http://goo

[Pw_forum] About Zero Forces.

Mutlu. ______ Mutlu COLAKOGULLARI Phone : +90 (284) 235 1179 (ext: 1207) Address : Trakya University Sciences Faculty, Department of Physics, Balkan Campus, (22100) Merkez - Edirne - TURKEY Home page: htt

[Pw_forum] about kind of ibrav, cell parameters and thermo_pw.

Hello, MAIN PROBLEM: I want to use thermo_pw code but it does not allow to use of ibrav=0. STORY: The conventional cell of crystalline interested is monoclinic type with Beta angle (ibrav=-12). In order to find primitive cell I used pymatgen code and then aconvasp-online. The final cell is

[Pw_forum] Volume collapses when using vc-relax

for Quantum ESPRESSO. You can also use this code to prepare simple inputs for many different ab-initio codes. I hope it helps. Mutlu. -- PhD. Mutlu COLAKOGULLARI Trakya Universitesi Fen Fakultesi Fizik Bolumu

[Pw_forum] about projwfc.x parallelization.

Hello, I was playing with PP/example02 and I realized a difference (I am using the latest svn version)...I given eye to projwfc.f90 but I couldn't find the solution...I think I am missing something but what? PROBLEM: If I use the "mpirun -n 8 projwfc.x

[Pw_forum] error in optic properties

Hello, Sometimes ago I had a problem something like this...I unphysically played with the numbers in input file to find source of problem but nothing happened to make me happy...I decided to observe the RAM status in graphic...the cache RAM size was linearly(or dramatically) increasing while

[Pw_forum] WARNING: bfgs curvature condition failed

Hello, During relax procedure I am getting a warning message: "WARNING: bfgs curvature condition failed, Theta= 0.932". I think it is related with quasi-newton BFGS algorithm. Is it affect the equilibrium positions of ions and the electronic charge distribution or phonon movements etc. etc.?

[Pw_forum] WARNING: bfgs curvature condition failed, Theta= 0.985

Hello Everyone, During relaxation of ferroelectric semiconductor I am always getting a warning as following: "WARNING: bfgs curvature condition failed, Theta= 0.985". I have changed something to disappear the warning (increase k values, increase ecutrho and ecutwfc, GBRV and Pslibrary with

Re: [Pw_forum] about C2/c point group symmetry of a monoclinic lattice.

Dear Carlo, Andrea and Paolo; The taking responds and advices from people who has experienced makes me happy. As Paolo and Carlo also said, cif2qe.sh is not working properly, (at least for this case). Therefore, I used the other codes for double cross check: pymatgen and

Re: [Pw_forum] about C2/c point group symmetry of a monoclinic lattice.

Dear Andrea, Thanks alot for your great explanation. With my best wishes, Mutlu. --Dr. Mutlu ÇOLAKOĞULLARITrakya Universitesi Fen FakultesiFizik Bolumu22030 Merkez-EDİRNE > Dear Carlo, Andrea and Paolo; > The taking responds and advices from people

Re: [Pw_forum] about GGA+U calculation

Dear Bipul, please find flib/set_hubard_l.f90 (for angular quantum number) and PW/src/tabd.f90 (for its occupations ) files under espresso folder. With my best wishes, Mutlu. --Dr. Mutlu COLAKOGULLARITrakya Universitesi Fen FakultesiFizik

Re: [Pw_forum] modeling open-shell molecules on metal surface

 Dear Sergi, First of all I have to say that I am not expert on your subject. Nevertheless I have realised some discrepancies in your input file against to my knowledge. If you use tot_magnetization then starting_magnetization is becoming a useless parameter.   I draw your input in XCrySDen and