?0.5 ? ? ? ?0.5
? K_POINTS automatic
8 8 8 1 1 1
I have attached the output file.?
with my best wishes,
? ? ?Mutlu.?
__
Mutlu COLAKOGULLARI
Phone ? ? : +90 (284) 235 1179 (ext: 1207)
Address ?: ?Trakya University
? ? ? ? ? ? ? ?Sciences F
?0.5 ? ? ? ?0.5
? K_POINTS automatic
8 8 8 1 1 1
I have attached the output file.?
with my best wishes,
? ? ?Mutlu.?
__
Mutlu COLAKOGULLARI
Phone ? ? : +90 (284) 235 1179 (ext: 1207)
Address ?: ?Trakya University
? ? ? ? ? ? ? ?Sciences F
0.00.50.5
K_POINTS automatic
8 8 8 1 1 1
I have attached the output file.
With my best wishes,
Mutlu.
__
Mutlu COLAKOGULLARI
Phone : +90 (284) 235 1179 (ext: 1207)
Address : Trak
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 MCL
a simple input file 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
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
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 num
Dear Karim Elgamma,
If I am not wrong (please warn me), the problem you mentioned has been
corrected just a couple weeks ago on svn version from default disk_io value
'low' to 'high' for pw.x_bands calculation (sorry, I can't remember the
revision number) and also I had written my experience on
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.? Is
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 diffe
Dear All,
I am working on a monoclinic material which has space group 15. It has C2/c
point group.
When I run the pwscf, it gives me the C2/m point group that corresponds to the
space group 12.
point group C_2h (2/m)
there are 4 classes
the character table:
E C2
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 cif2cell
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
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 Bolumu220
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 t
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 -D__ISO_C_BINDING
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 )
^
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
___
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 atom
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