PhD proposal in France (University of Rennes)
Modelling Magnetic and Multiferroic Properties of Copper Oxides
Keywords: DFT modelling and programming, magnetism, highly correlated
materials, multiferroism
Multiferroic materials [1], in which ferroelectric and magnetic ordering coexist, are of
Peter,
Thank you for your reply. I apologize for belaboring a minor matter, but
there are real advantages to the user if this can be controlled in
parallel_options, rather than customizing the various scripts.
What about something along the lines:
set delay = "none" #delay launching of pro
I think your struct file will be okay if you select for the lattice in
StructGen spacegroup 12_B2/m instead of CXZ, and of course, use setrmt
again after changing to 12_B2/m.
Sure, you should be able to specify 'all' the atomic positions in the
general CXZ lattice to get the same structure. H
I have not done option 7 for years, but I think it will modify the
angle gamma.
In the posted struct file, the monoclinic angle was beta, so this leads to a
symmetry break, which is not intended if you want to optimize a monoclinic
structure.
You would have to rewrite the structure with an angle g
For option 7 with 15 structures and 1% change during x optimize on the
initial struct file that you provided, the TlSbSe2_mon__11.0.struct does
not pass "x nn" as the struct file has a multiplicity problem (Mult not
equal):
username@computername:~/wiendata/TlSbSe2$ mkdir TlSbSe2_mon__11.0
user
I used your struct file:
init_lapw -b -numk 10 -rkmax 6
run_lapw
no problems, converges in few iterations.
PS: A "good" calculation should take more k-points and larger rkmax
Am 08.04.2015 um 13:40 schrieb wasim raja Mondal:
I was running with wien2k_14. I have reproduced the same error with
Hi,
I have a problem setting a monoclinic structure.
I am following the user's guide instructions,
so I've transformed the structure (attached as a CIF file) to B-centered
using SETSTRU:
Initial Setting: C12/m1 (12)
12
21.205 12.530 3.859 90 93.30 90
13
S 1 8j 0.9308700.8819000.1554
I was running with wien2k_14. I have reproduced the same error with
wien2k_13. My structure file is given below:
TlSbSe2
P LATTICE,NONEQUIV.ATOMS: 8 4_P21
MODE OF CALC=RELA unit=ang
17.093770 7.742211 23.902777 90.00110.39 90.00
ATOM -1: X=0.0538 Y=0.0113 Z=0.8551
On 08.04.2015 14:06, wasim raja Mondal wrote:
I think structure is correct because it has run successfully
in quantum espresso. In the initialization I am getting this warning:
Commandline: *x symmetry *
Program input is: *""*
alpha(2) .gt. 91.0; reset to 90.1
Is it reason for the e
Hi,
I think structure is correct because it has run successfully in
quantum espresso. In the initialization I am getting this warning:
Commandline: *x symmetry *
Program input is: *""*
alpha(2) .gt. 91.0; reset to 90.1
0.0u 0.0s 0:00.00 0.0% 0+0k 0+48io 0pf+0w
Is it reason for the err
On 08.04.2015 09:55, wasim raja Mondal wrote:
SECLR4 - Error
Such an error in older versions of WIEN had appeared sometimes because
of (IMHO) unexpected orthogonality of basis which, maybe occasionally,
appeared when one reduced interatomic distances.
I would make the following:
1) take the
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