Can you show :ENE and :DIS of the 72 iterations.
On 15.06.2022 10:55, shamik chakrabarti wrote:
Dear Prof. Blaha & Tran,
Following your advice I have done the
followings;
(1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged
solution.
(2) After convergence I have changed TEMP ino TETRA (without
clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles are
as follows,
--- ENE -----------
:ENE : ********** TOTAL ENERGY IN Ry = -505.54688505
:ENE : ********** TOTAL ENERGY IN Ry = -505.54426530
:ENE : ********** TOTAL ENERGY IN Ry = -505.53129501
:ENE : ********** TOTAL ENERGY IN Ry = -505.53562517
:ENE : ********** TOTAL ENERGY IN Ry = -505.53523118
--- DIS -----------
:DIS : CHARGE DISTANCE ( 0.0791378 for atom 6 spin 2)
0.1295270
:DIS : CHARGE DISTANCE ( 0.0929466 for atom 6 spin 2)
0.1395017
:DIS : CHARGE DISTANCE ( 0.0952392 for atom 6 spin 2)
0.1425026
:DIS : CHARGE DISTANCE ( 0.0985462 for atom 6 spin 2)
0.1349318
:DIS : CHARGE DISTANCE ( 0.0985828 for atom 6 spin 2)
0.1188199
The simulation has completed 72 iterations with charge convergence &
energy convergence as follows;
CHARGE convergence: 0 0.01 .0885828
:ENERGY convergence: 0 0.0001 .0021650800000000
Do you think it is going in the proper direction & I should wait?
with regards,
On Mon, 13 Jun 2022 at 18:01, Peter Blaha <[email protected]>
wrote:
Be careful and check if your calculations with PRATT 0.05 are
really
converged and check :ENE AND :DIS
With small PRATT mixing some pseudo-convergence can happen and in
general I'd recommend PRATT mixing only for nasty cases and a couple
of
steps, before switching back to MSR1.
Am 13.06.2022 um 14:26 schrieb [email protected]:
In general, the total energies that are compared need to be
obtained
with the same setting. So, all the total energies have to be
obtained
with either TETRA or TEMP.
You can try to restart with TETRA the calculation that you
converged
with TEMP (clean_lapw should not be executed after the TEMP
calculation in order to have the case.vector for restarting with
TETRA). Maybe the TETRA calculation will this time converge.
Otherwise, you would need to run the other calculations also with
TEMP.
On 12.06.2022 10:14, shamik chakrabarti wrote:
Dear Prof. Tran,
I have obtained convergence by introducing the
following parameters; alpha=0.25, mixing scheme = PRATT, mixing
parameter=0.05, TETRA instead of TEMP in case.in2.
Now, I want to compare the energy before lithiation & after
lithiation. I have obtained the energy before lithiation using
the
parameter, alpha =0.25, mixing scheme = Msr1, mixing
parameter=0.2,
TEMP in case.in2
Do you think that these two scenarios are comparable? or I may
need to
invoke the same parameters in the system before lithiation?
with regards,
On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti
<[email protected]> wrote:
Dear Prof. Tran,
Yes the system is a metal. Do you think using
PRATT will be reasonable as Prof. Blaha once said that he would
not
play with the PRATT mixing?
with regards,
On Sat, 11 Jun 2022 at 00:40, <[email protected]> wrote:
If the calculation really did not seem to converge (:ENE was
oscillating
or :DIS was staying at some high value for ever) then yes it
may
be
better to delete the case.vector files with clean_lapw and
regenerate
case.clmsum in some way (with dstart or with some functional,
PBE
or
PBE+U).
I can not remember the details of your system and convergence
problems
(was it a metal?), but this has already happened that I could
converge
only by using PRATT with a very small mixing factor (0.05) in
case.inm.
Using TEMP instead of TETRA in case.in2 may be worth to try.
On 09.06.2022 10:15, shamik chakrabarti wrote:
Dear Wien2k users & Prof. Tran,
As I am not getting
convergence
with HSE06, I want to try reducing the Alpha from 0.25 to 0.05
using
your earlier advice. My query is:
whenever I need to change Alpha, should I need to do
clean_lapw
every
time?
Looking forward to your advice in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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