Hello,
I just finished some calculation with PBE/PBE+SO/mBJ+SO.
I know that with mBJ we can not do force optimization.
I know how to do force optimization with -SO
I have done PBE+mBJ calculation
save_lapw -d case
initso_lapw and fixed position for some atoms and then
started min -j "run_lapw -ec
You are doing a structure optimization via MSR1a (-min)
Why should the optimization stop when -cc is fulfilled ?
It will continue until the forces are small enough and the atoms are not
moved much anymore.
:FRMSA shows that your 2 mRy criterium is not fulfilled 3 times in a
row, because atoms
Several things immediately:
a) What is the :WARNING due to? Do "grep -e :WARN *scf", you should
never ignore them.
b) It is making relatively large changes in the atom position -- worth
seeing what they are.
c) The GREED is small, it should not normally be.
On Tue, Jul 11, 2017 at 2:31 PM, Luis O
Dear Prof. Marks,
Here is the output :
:DIRP : |MSR1a|= 1.353E-02 |PRATT|= 1.465E-02 ANGLE= 79.7 DEGREES
:DIRQ : |MSR1a|= 1.677E-03 |PRATT|= 1.281E-02 ANGLE= 93.1 DEGREES
:DIR : |MSR1a|= 1.364E-02 |PRATT|= 1.946E-02 ANGLE= 82.6 DEGREES
:FRMSA: (mRyd/au)0.6390.737 RMS (au) 7.37E
tail -n 20 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e
:FRMS -e :ENE -e :CHARG -e PRATT \
-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
tail -n 50
On Tue, Jul 11, 2017 at 1:20 PM, Luis Ogando wrote:
> Dear Prof. Marks,
>
>Thank
Dear Prof. Marks,
Thank you very much for your explanation.
Unfortunatelly, I am stil using Wien2k 14.2, without the "Check" command.
Anyway, I can wait for the charge convergence (for a while). If it takes
too long and nothing bad happens, I will "kill" the optimization.
Thank you aga
In case no one has answered this up to now:
ad 1) The procedure itself is ok. You might want switch on SO first and
converge that without the orbital potential to establish a zero-field
base line. Remember to put in LARGE fields - your off-the-shelf lab
field of 10 T will not show up at any en
It is possible for :ENE (Energy, -ec) to seem to converge, but has not
-- so it is always wise IMO to also use the charge converge (:DIS,
-cc). A value of .0004130 is probably OK, I suggest using the "Check"
command which gives more information. (Peter added it to version 16,
presumably 17 as well
Dear Prof. Marks and Wien2k community,
Good afternoon !
Just a curiosity about the charge convergence criteria. I am optimizing
a supercell and the charge convergence limit I am using is 0.001. The same
numerical value for the energy convergence.
The energy is finally converged, but the c
Dear all,
irrep cannot find the irrep of a state in a ferromagnet with SO but produces
(here for fcc Ni):
bnd ndg eigval E 2C4 C2 2C2`2C2"
I2IC4 IC22IC2` 2IC2"
1 1 -4.267251 1.00+0.00i 0.71-0.71i STOP: X=( 0.7
Another "misuse" of U might be to shift the binding energies of the Lu 4f
electrons in "nonmagnetic" compounds
without U the Lu 4f doublet appears, roughly speeking, centered at about -5eV,
with a moderate U of 0.5 Ry one can shift it to the value found in
photoelectron spectroscopy at about -9e
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