Hi,
The struct file that I used is attached. For my purpose, the size of
the unit cell was large enough to avoid spurious interactions between
neighbouring cells. Note that a, b and c are different in order to avoid
to high symmetry.
F. Tran
On Mon, 29 Dec 2014, Muhammad Sajjad wrote:
Dear Prof. Marks and F. TranThank you so much for your helpful suggestions. I
was already doing the spin polarization calculations. I have got the convergence
by using
mixing factor 0.1, starting calculation with PRATT and then switched to MSR1
after 7 cycles, and the command runsp_lapw -cc 0.00001 -in1ef -i 150
The obtained magnetic moment was 2.00009.
Dear Tran I would really appreciate if you share some more details about
case.struct file. It will definitely be helpful for me as well as for others.
Kind Regards
Dr. Sajjad
On Mon, Dec 29, 2014 at 3:50 AM, <t...@theochem.tuwien.ac.at> wrote:
The calculation for an isolated atom with a code which uses periodic
boundary conditions (like WIEN2k) is not trivial. This is what I have done
recently for most atoms of the periodic table (excluding f-systems), and
for some of the transition-metal atoms this was extremely difficult to
achieve convergence.
A few hints (that I used):
1) It is important (and necessary depending on the atom) to reduce the
symmetry from cubic to, e.g., orthorhombic to be able to access the
electronic configuration with the lowest energy (this is the procedure
followed by several research groups like VASP for instance).
If necessary I can give more details about the case.struct that I used.
2) lapw0 requires a lot of memory, while lapw1 requires both
memory and time. To reduce computer time for lapw1, I was using
iterative digonalization (this was my command for all atoms):
runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI
3) For the Ni atom the magnetic moment should be 2:
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.00238
4) I was using the default setting for mixer.
F. Tran
On Sun, 28 Dec 2014, Laurence Marks wrote:
Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you
use for
bulk Ni, particularly as I assume you are doing the calculation to
get an
enthalpy of formation. You may have to use the mpi versions as it is
probably too large for a non-mpi run.
If you are doing WC+U (or -ineece) the U (or on-site hybrid)
removes the
phase transition so convergence should be simple.
Straight WC is not a simple calculation because the physics for an
isolated
Ni atom is wrong. With wrong physics there is in fact no guarantee
that the
calculation will ever converge!
___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what
nobody
else has thought"
Albert Szent-Gyorgi
On Dec 28, 2014 11:47 AM, "Laurence Marks"
<l-ma...@northwestern.edu> wrote:
You almost certainly need to run spin polarized, probably MSR1
(GREED 0.1), TEMPS (room temp). The convergence is complicated
for WC (& simple GGAs) due to an electronic phase transition
between sp & d occupation near the fixed point.
___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think
what nobody else has thought"
Albert Szent-Gyorgi
On Dec 28, 2014 10:47 AM, "Muhammad Sajjad"
<sajja...@gmail.com>
wrote:
Dear Users I am running SCF calculation for Ni with
lattice constant of 30 Bohr and using WC-GGA. The
calculation is not converging even upto 100
iterations and more. To solve the problem I have
performed following steps
switched to TEMPS = 0.005 from TETRA
Changed MSR1 to PRATT
changed mixing factor (increase and decrease from 0.2)
Thanking in advance.
Dr. Sajjad
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Ni
P LATTICE,NONEQUIV.ATOMS: 1
MODE OF CALC=RELA unit=ang
18.897269 18.991755 19.086241 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ni NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
5
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
6
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
7
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
8
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