Dear Prof. Peter Blaha:
For the case of TEMP, the difference is -T*S/4, which is as expected
since there is just a factor of 1/2 difference for the entropy contribution
between TEMP and TEMPS. Thanks.
Regards, Yongxin
On Mon, Mar 10, 2014 at 2:37 PM, Peter Blaha
wrote:
>
> Thank's for thi
Thank's for this report.
Can you check if the same happens when using TEMP instead of TEMPS ?
Am 10.03.2014 20:51, schrieb Yongxin Yao:
Hi,
I did a test for a system with no magnetism. I used TEMPS=0.005 for finite T
smearing. I did two calculations: First I use "run_lapw -so" and get tot
Hi,
I did a test for a system with no magnetism. I used TEMPS=0.005 for
finite T smearing. I did two calculations: First I use "run_lapw -so" and
get total energy (E-T*S) E1, then I use "runsp_lapw -so" and get total
energy (E-TS) E2. And I confirmed that the magnetic moment is 0 in both
cases.
Hi,
if you have metalic case use x_nmr -metal, and TEMP fermi method in in2 (for
TETRA Fermi level is incorrect in weight files), You may play with -kbT obtion
for x_nmr (temperature smearing). This may help, however, metals are difficult
to converge.
regards
Robert
On 10 March 2014 PM 6:21
yes
On Mon, 10 Mar 2014, kalsoom Khan wrote:
Dear all Please help me
Can we do Spin Orbit Coupling with out spin polarization.
With regards
Kalsoom
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Dear all Please help me
Can we do Spin Orbit Coupling with out spin polarization.
With regards
Kalsoom___
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Look at page 117 of the UG:
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
Usually, we don't need to care about Gmax since 12 is good enough in
most cases.
On Mon, 10 Mar 2014, kalsoom Khan wrote:
Dear All
Why we use Gmax=12 in our calculation, Please explain me what it means,
(i.e. i
Dear All
Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i
don't know the Gmax)
With regards
kalsoom___
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Dear Wien2k users,
I have calculated NMR chemical shifts for several crystals and I have
not had any problem but in the case of graphite something is going
wrong. The chemical shift it is not converging with the number of k
points. The value of the chemical shift goes up and down and in some
Dear users:
How can we specify the symmetry and space group of each band in band
strucutres?(please see the screenshots in attachment)
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SEA
How large are the forces during the vol,ca,ba optimization (before you
have done a final optimization) ?
I do not know anything about the specific material or details of your
results or the VASP calculations. How should I guide you ?
I only know that technical one must optimize ALWAYS simulta
Sir,
The forces in our fully optimized structure is less than 3mRy/a.u. per
atom...also we have done coordinate optimization by taking fully optimized
lattice parameters..
Yes...we have not done the simultaneous optimization of lattice parameters
and atomic coordinates...while we have do
You cannot expect that a,b,c is correct when you fix atomic positions
(which are allowed to vary according to symmetry). But without doing
these calculations (or at least checking how large are the forces in
your "best" structure) one cannot say anything.
On the other hand: I do not know if th
Dear Prof. Blaha,
*we have also used the option 6 for optimization of
delithiated compound...but in that case also we have obtained decrements in
unit cell volume with Li ion extraction.*
We have also used GGA, and GGA+U for lattice parameter optimization. As,
usual with G
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