Hi Pablo,
Can you please share with me the whole structure file? What is the multiplicity
of each Fe atom? According to Prof Blaha, for core hole calculations I should
have MULT=1 for each Fe atom!
Thanks
From: Wien on behalf of delamora
Sent: Sunday, May
Got the error after simulating the file into different directory
\n stop error \n
error: command /home/dps/WIEN2K/symmetry symmetry.def failed
0.025u 0.003s 0:00.06 33.3% 0+0k 824+8io 1pf+0w
#12 0x
#11 0x559f9d0dffb9
#10 0x14c616591b96
#9 0x559f9d0dff8e
#8
See the end
===
So, you are saying that from this file
Title
P LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
10.263863 10.263863 10.263863 55.256000 55.256000 55.256000
ATOM -1: X=0.3550 Y=0.3550 Z=0.3550
ATOM -1:X= 0.6450 Y=0.6450 Z=0.6450
ATOM
Dear Blaha and others,
I'm doing a t2g2 system. I have a problem that the total energy at the xy1xz1
is bigger than the xz1yz1 about 40 meV in LSDA+U.
But the energy is now about 20meV when I plus SOC in this system at xy1xz1 and
the orbital moment about 1 uB is observed and there are no
Hi
Thanks for your reply, but Prof. Blaha says that I have to remove the space
group and chose an R lattice; something like this
R LATTICE,NONEQUIV.ATOMS: 3
MODE OF CALC=RELA unit=bohr
9.520440 9.520440 26.025308 90.00 90.00120.00
ATOM -1: X=0.10534000 Y=0.10534000
If I execute init_lapw using Super_Cell_Replaced_By_One_Atom.struct
then there is no problem. Copy the struct file in a new directory
and do init_lapw.
On Sunday 2019-05-19 19:11, Indranil mal wrote:
Date: Sun, 19 May 2019 19:11:34
From: Indranil mal
To: t...@theochem.tuwien.ac.at
Subject:
Sorry
It should be
P LATTICE,NONEQUIV.ATOMS: 4 =>
P LATTICE,NONEQUIV.ATOMS: 2
Thank you for your valuable feedback, I appreciate it very much. I still do not
know how to create the structure file. Please see below.
No. You should not run a supercell for a R structure, since this will
Sorry
It should be
P LATTICE,NONEQUIV.ATOMS: 4 =>
P LATTICE,NONEQUIV.ATOMS: 2
Thank you for your valuable feedback, I appreciate it very much. I still do not
know how to create the structure file. Please see below.
No. You should not run a supercell for a R structure, since this will
Thank you for your valuable feedback, I appreciate it very much. I still do not
know how to create the structure file. Please see below.
No. You should not run a supercell for a R structure, since this will
even with 1x1x1 create a 3 times (conventional hexagonal) cell.
Instead,
i) remove the
Dear Prof. Blaha
Thank you for your valuable feedback, I appreciate it very much. I still do not
know how to create the structure file. Please see below.
No. You should not run a supercell for a R structure, since this will
even with 1x1x1 create a 3 times (conventional hexagonal) cell.
Hi,
The message
"At line 130 of file insld.f (unit = 20, file = 'B1Ga72As_LDA_MBJ.struct')"
says that there is something wrong in the struct file. Send it such that
we can have a look at it.
F. Tran
On Sunday 2019-05-19 15:32, Indranil mal wrote:
Date: Sun, 19 May 2019 15:32:08
From:
Dear sir/ Users
After making a 223 super cell for a (216 F43m) space
group I'm trying to replace one host atom (anion or cation) with a smaller
size atom then in Xcrysden the smaller atom not showing bond to any atoms.
Along with this the structure file changes by xnn if I
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