[Wien] FCORE not converged at RMT warnings

Discussion:

Pavel Ondracka

2014-09-25 08:32:43 UTC

Dear Wien2k mailing list,

after upgrade to Wien2k_14 I'm seeing this warning:

FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.2417
mRy/bohr

This is a monoclinic HfO2 cell, atom 1 is Hf atom (struct file
attached). I'm using the mBJ potential and I don't see this warning
during the LDA run before I initialize mBJ, only with mBJ.

Is this a problem? What parameters should I tweak to get rid of this?

Best regards
Pavel Ondra?ka
-------------- next part --------------
m-HfO2
P LATTICE,NONEQUIV.ATOMS 3 0 P121/c1
MODE OF CALC=RELA unit=bohr
9.667083 9.774042 10.005722 90.000000 99.180000 90.000000
ATOM -1: X=0.27590000 Y=0.04120000 Z=0.20780000
MULT= 4 ISPLIT= 8
-1: X=0.27590000 Y=0.45880000 Z=0.70780000
-1: X=0.72410000 Y=0.54120000 Z=0.29220000
-1: X=0.72410000 Y=0.95880000 Z=0.79220000
Hf NPT= 781 R0=.000005000 RMT= 2.05 Z: 72.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.07300000 Y=0.34600000 Z=0.33200000
MULT= 4 ISPLIT= 8
-2: X=0.07300000 Y=0.15400000 Z=0.83200000
-2: X=0.92700000 Y=0.84600000 Z=0.16800000
-2: X=0.92700000 Y=0.65400000 Z=0.66800000
O 1 NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.44600000 Y=0.74800000 Z=0.48800000
MULT= 4 ISPLIT= 8
-3: X=0.44600000 Y=0.75200000 Z=0.98800000
-3: X=0.55400000 Y=0.24800000 Z=0.01200000
-3: X=0.55400000 Y=0.25200000 Z=0.51200000
O 2 NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1-0.00000000
1
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.50000000
3
1 0 0 0.00000000
0-1 0 0.50000000
0 0 1 0.50000000
4

Peter Blaha

2014-09-25 09:10:03 UTC

Permalink

There is a component of the force calculated as an integral over the
atomic spheres of rho_core * V_1x.
When the core charge is "zero" at RMT, this integral is considered as
"converged".
I've added a test integating this to RMT or RMT-(1 radial mesh point)
and if the difference is larger than a certain threshold, it prints a
warning. (see also case.outputc file.

In your case it concerns the Hf sphere and the estimated error (actually
the difference mentioned above, so the error could be a bit larger) is
0.24 mRy/bohr.

If you are just using the forces for structure optimization (with 2.0
mRy/bohr in case.inM), you can probably ignore this inaccuracy.

For phonons you better should not ignore it.

At the moment possible solutions are either to specify a lower -ecore
and include more semi-core states as valence, or increase RMT.

PS: The reason for seeing it in mBJ and not in LDA is probably because
the nonspherical potential V_1x becomes larger with mBJ. On the other
hand, you should not optimize positions anyway with mBJ, so this is
irrelevant for gaps, .....

Post by Pavel Ondracka
Dear Wien2k mailing list,
FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.2417
mRy/bohr
This is a monoclinic HfO2 cell, atom 1 is Hf atom (struct file
attached). I'm using the mBJ potential and I don't see this warning
during the LDA run before I initialize mBJ, only with mBJ.
Is this a problem? What parameters should I tweak to get rid of this?
Best regards
Pavel Ondra?ka
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------

Bing Zhou

2014-09-25 09:57:20 UTC

Permalink

Dear all,

I have to transform the boracite structure in hexgonal symmetry to its equivalent structure in rhombohedral symmetry (space group 161, R3c), otherwise init_lapw will give extremely small RMT for B and O atoms. However, after running "x hex2rhomb" for the conversion, it seems to only calculate the atomic coordinates in rhombohedral system from original hexgonal ones, but the unit cell parameters were not changed at all.
So my question is: how can I also change the unit cell?

Thanks!
Bing

GHOSH Suddhasattwa

2014-09-25 10:11:23 UTC

Permalink

Dear Wien2k user,
Please use the SETSTRU program from Bilbao suite of programs
(http://www.cryst.ehu.es/) to change the settings of your cell.

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Bing Zhou
Sent: Thursday, September 25, 2014 3:27 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] a question about the conversion from hexgonal structure to
rhombohedral one

Dear all,

I have to transform the boracite structure in hexgonal symmetry to its
equivalent structure in rhombohedral symmetry (space group 161, R3c),
otherwise init_lapw will give extremely small RMT for B and O atoms.
However, after running "x hex2rhomb" for the conversion, it seems to only
calculate the atomic coordinates in rhombohedral system from original
hexgonal ones, but the unit cell parameters were not changed at all.
So my question is: how can I also change the unit cell?

Thanks!
Bing
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

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Tomas Kana

2014-09-25 14:00:30 UTC

Permalink

Dear Bing,

if you?specify rhombohedral unit cell in wien2k, you?in fact should specify
its

hexagonal "envelope"

see e.g. https://www.google.cz/search?q=hexagonal+rhombohedral&biw=1280&bih=
907&tbm=isch&imgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%
25252F%25252Fwww.uwgb.edu%25252Fdutchs%25252Fsymmetry%25252Frhombo-lattice.
htm&source=iu&pf=m&fir=HMiSEmYJfF6VjM%253A%252C3s1oUcASQm014M%252C_&usg=__
Iqt4W5D2LRBF4eqpyWtaCeCZ5sU%3D&dur=183
(https://www.google.cz/search?q=hexagonal+rhombohedral&biw=1280&bih=907&tbm=isch&imgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%25252F%25252Fwww.uwgb.edu%25252Fdutchs%25252Fsymmetry%25252Frhombo-lattice.htm&source=iu&pf=m&fir=HMiSEmYJfF6VjM%253A%252C3s1oUcASQm014M%252C_&usg=__Iqt4W5D2LRBF4eqpyWtaCeCZ5sU%3D&dur=183)
?

So you should?leave the hexagonal unit cell, but only the coordinates

X,Y,Z of atoms must be in rhombohedral coordinates.

Tomas

"Dear Wien2k user,
Please use the SETSTRU program from Bilbao suite of programs
(http://www.cryst.ehu.es/) to change the settings of your cell.

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Bing Zhou
Sent: Thursday, September 25, 2014 3:27 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] a question about the conversion from hexgonal structure to
rhombohedral one

Dear all,

I have to transform the boracite structure in hexgonal symmetry to its
equivalent structure in rhombohedral symmetry (space group 161, R3c),
otherwise init_lapw will give extremely small RMT for B and O atoms.
However, after running "x hex2rhomb" for the conversion, it seems to only
calculate the atomic coordinates in rhombohedral system from original
hexgonal ones, but the unit cell parameters were not changed at all.
So my question is: how can I also change the unit cell?

Thanks!
Bing
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/index.html

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Checked by AVG - www.avg.com
Version: 2014.0.4744 / Virus Database: 4007/8025 - Release Date: 08/12/14
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Checked by AVG - www.avg.com
Version: 2014.0.4744 / Virus Database: 4007/8025 - Release Date: 08/12/14
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_______________________________________________
Wien mailing list
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