Not only the last 72th iteration, but all 72 iterations. I want to see
how :ENE and :DIS behave.
On 15.06.2022 11:09, shamik chakrabarti wrote:
ENE and :DIS of the 72 iterations
Analysis of parameter:
:ENE :DIS
in GN_Li_TEMP_TETRA.scf (showing last 1 / 1 lines)
--- ENE ---
:ENE :
ENE and :DIS of the 72 iterations
Analysis of parameter:
:ENE :DIS
in GN_Li_TEMP_TETRA.scf (showing last 1 / 1 lines)
--- ENE ---
:ENE : ** TOTAL ENERGY IN Ry = -505.54045526
--- DIS ---
:DIS : CHARGE DISTANCE ( 0.0999309 for atom6 spin 2)
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
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
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
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
Sorry, it should be TEMP instead of TETRA in the study after lithiation
while keeping TETRA in the study before lithiation (with HSE06 for both the
cases with alpha=0.25)
On Sun, 12 Jun 2022 at 13:44, shamik chakrabarti
wrote:
> Dear Prof. Tran,
>
>I have obtained
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
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, wrote:
> If the calculation really did not seem to converge (:ENE was
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
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
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