[Wien] Large QTL values Ghost bands?
Jorissen Kevin
Kevin.Jorissen at ua.ac.be
Sat Oct 9 09:42:12 CEST 2004
Dear Guoping,
First of all, thanks for making such an effort to analyze the problem yourself before coming to the ML!
Why you are not able to remove the QTL-B's, I'm not sure.
I merely wished to make a comment to your statement :
.....
Copt3.1.scf: QTL-B VALUE .EQ. 2.96268 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 1.41584 !!!!!!
I got some big qtl values for some earlier runs. I assume this is fine
since the converged one does not have a big qtl, but I want to
eliminate them completely.
Small QTL-B values of 1,2,3 ... are not a problem. Of course, it never hurts to check that the output is physically sound.
While your investigations are certainly instructive, from a more pragmatic point of view you might be spending more time on it than is necessary.
Good luck,
Kevin Jorissen
EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)
Dept. of Physics
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
tel +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
________________________________
Van: wien-admin at zeus.theochem.tuwien.ac.at namens gpzhang
Verzonden: do 7-10-2004 23:13
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Large QTL values Ghost bands?
Dear Wien users and developers,
I run into some problems with the ghost bands.
My compounds are CoPt and CoPt3 (Pm-3m), with a spin-polarized run. The
following question and results are based on CoPt3 (in CoPt I have
similar problems but with a larger QTL-B VALUE .EQ. 5.76866 !!!!!! see
more below). ENERGY to separate core and valence states is -8 Ry. Rmt
is 2.5 au for both co and pt. All the initialization is fine.
I almost exhausted all the methods on the mailing list.
(1) Try first scf run. The QTL-values in case.scf for subsequent
iterations are
Copt3.1.scf: QTL-B VALUE .EQ. 4.04800 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 2.43104 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 3.97542 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 2.38249 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 3.15234 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 5.73068 !!!!!! <-----
Copt3.1.scf: QTL-B VALUE .EQ. 3.31040 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 6.86197 !!!!!! <------
Copt3.1.scf: QTL-B VALUE .EQ. 3.26500 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 6.27726 !!!!!!
.....
Copt3.1.scf: QTL-B VALUE .EQ. 2.96268 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 1.41584 !!!!!!
I got some big qtl values for some earlier runs. I assume this is fine
since the converged one does not have a big qtl, but I want to
eliminate them completely.
(2) To improve this, I checked the results from the very last
iteration (in case.scf). So that I got some new E(0) and E(1) et al. I
insert them into case.in1. And started a fresh new run in a different
directory. Here are the results.
Copt3.2.scf: QTL-B VALUE .EQ. 3.91450 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.38969 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 3.94909 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.35729 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 3.07575 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 5.76425 !!!!!! <---------
Copt3.2.scf: QTL-B VALUE .EQ. 3.24474 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 6.93511 !!!!!! <---------
Copt3.2.scf: QTL-B VALUE .EQ. 3.21559 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 6.03624 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 3.09792 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 5.86360 !!!!!! <---------
Copt3.2.scf: QTL-B VALUE .EQ. 2.86407 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.08492 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.87268 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.15657 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.95707 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.05150 !!!!!!
.......
Copt3.2.scf: QTL-B VALUE .EQ. 2.91856 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 1.97462 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.96056 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.09958 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.95364 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.09837 !!!!!!
So, I got even worse qtl.
(3) Then I start -in1new 1 trick. Input some of the parameters from
the generated case.in1. Started a new run. Here are the results that I
found.
Copt3.4.scf: QTL-B VALUE .EQ. 4.13621 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 2.52764 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 4.07057 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 2.21291 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 3.20378 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 5.69120 !!!!!! <------
Copt3.4.scf: QTL-B VALUE .EQ. 3.40966 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 6.81764 !!!!!! <--------
Copt3.4.scf: QTL-B VALUE .EQ. 3.33373 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 6.24661 !!!!!! <------
.....
Copt3.4.scf: QTL-B VALUE .EQ. 1.40942 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 3.03579 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 1.42516 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 3.03412 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 1.42643 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 3.03612 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 1.38460 !!!!!!
No significant improvement is found.
(4) I checked the help file and found the most problem is associated
an energy at -3.1600. This energy level should correspond to Pt
since for Pt
E( 1)= -3.1600 E(BOTTOM)= -3.230 E(TOP)= -3.090
LOCAL ORBITAL
but I found QTL error in Co's help file Copt3.1.helpup_2031 not
Copt3.1.helpup_2032
BAND# 32 E= -3.16652 WEIGHT= 0.0240000
L= 0 0.00000 0.000 0.000 0.000 0.000 0.000
L= 1 0.01397 0.007 0.001 0.004 0.000 0.000
L= 2 0.01372 0.002 0.012 0.000 0.000 0.000
This is weird. Even after I modified the E(1) separately for each
atom, it does not help either.
(5) For CoPt. From the help file, I found the main error is from the
local orbitals where the last column values are larger than that of the
second last one, but even I used the energies (in case.scf) for the
local orbital from a previous run, it still gives me big QTL values
For instance, QTL-B VALUE .EQ. 5.76866 !!!!!!
Any suggestions are welcome. A structure file for CoPt is attached at
the end. If you need any additional info, please let me know. Thanks a
lot in advance!
Best regards,
Guoping
---------------head-------------------------------
copt
P LATTICE,NONEQUIV.ATOMS: 2123_P4/mmm
MODE OF CALC=RELA unit=ang
5.085633 5.085633 6.961565 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Co NPT= 781 R0=0.00005000 RMT= 1.7500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Pt NPT= 781 R0=0.00000500 RMT= 1.7500 Z: 78.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-------------end-----------------------------------
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