<div dir="ltr">PS As a long-time Mac user, I strongly advise against making your OS X file system case sensitive. The reason is that 99.99% of OSX users don't, so developers don't bother to treat case correctly in their OS X software. You'll run into obscure problems with other (non-WIEN2k) software that will be nearly impossible to diagnose or solve. If you do want to go this route, I'd advise making a separate partition that you only use for WIEN2k calculations etc., while leaving the main partition (containing the OS and your other software) as it is now.<div>
<br></div><div>But do take all the other, excellent, advise!</div><div><br></div><div><br></div><div>Cheers</div><div><br></div><div>Kevin Jorissen</div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Sun, Aug 24, 2014 at 10:47 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
If this is true, you should not be able to do any optimizations (not just limited<br>
to a few mRy/bohr).<br>
Anyway, for the moment:<br>
<br>
grep inM *_lapw<br>
grep inM SRC_*/*.f<br>
(and also in w2web if you are using it)<br>
<br>
and change inM to inmini. (You need at least to modify x, run and mixer)<br>
<br>
An alternative was discussed in the mailing list, and you can modify your OSX<br>
so hat it becomes cases sensitive.<br>
<br>
k-mesh: FIRST do the optimization with a VERY lousy k-mesh. Later on, you can still increase it.<br>
and: For what purpose do you need 1 meV absolute convergence ? You are always looking for<br>
E-differences, thus you have to test the convergence with E-differences !<br>
and: change RKmax, RMTs, ... and you will get MUCH LARGER changes in E-tot !<br>
<br>
It is simply "stupid" to do the optimization with such a k-mesh.<br>
<br>
<br>
Am 25.08.2014 04:14, schrieb Hu, Wenhao:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Peter:<br>
<br>
I just realized a problem. Because the operation system of my cluster is OSX, it's unable to distinguish case.inm and case.inM. You mentioned I have to change the convergence parameter to a small value in inM file for ending MSR1a mode. Everytime when I do structure optimization, I'm unable to modify the parameter in .inM file. I'm not very familiar with WIEN2K. Do you have any suggestions on solving this problem?<br>
<br>
About the kmesh, I want to get an accuracy of 1meV in the total energy, and I compared the convergence of the total energy in unrelaxed supercell with different sizes of kmesh. I found a 7x7x7 kmesh is required to reach that accuracy.<br>
<br>
I appreciate any suggestions from you.<br>
<br>
best regards,<br>
Wenhao<br>
______________________________<u></u>__________<br>
From: Peter Blaha [<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>]<br>
Sent: Sunday, August 24, 2014 6:15 AM<br>
To: Hu, Wenhao<br>
Subject: Re: [Wien] Unable to achieve required force convergence in structure optimization<br>
<br>
This is even a case which converges very nicely.<br>
<br>
init -b -sp -numk 100 -ecut -8 -rkmax 5<br>
runsp -fc 5 # indicates huge forces (150)<br>
runsp -fc 1 with MSR1a # converges in lt. 60 cycles.<br>
<br>
My forces are even below 0.2, although in case.inM I used the default of<br>
2.0 for ending the MSR1a mode. (In any case, if you want small forces, you must set<br>
this value to a very small value too (eg. 0.1).<br>
<br>
After a first relaxation you will see that the Ni-Si distances increased a lot<br>
and you should restart with larger RMTs for Si.<br>
<br>
Why would you use a 7x7x7 mesh ? SiC is an insulator and together with the<br>
2x2x2 supercell, at least for a first structural optimization you can do<br>
it with eg. 4 k-points in the IBZ (maybe even 1). Of course, one should always<br>
check his final results by continuing with a finer k-mesh (and a larger RKmax).<br>
But most likely, the small forces will stay pretty small.<br>
<br>
When you change Ni vs. C manually, you should also change R0 !<br>
<br>
PS: Once the Ni-Si distances have increased, one should test if spin-polarization<br>
(maybe even with LDA+U) results in a magnetic moment on Ni !<br>
<br>
Am 24.08.2014 01:44, schrieb Hu, Wenhao:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear professor Laurence Marks:<br>
<br>
The structure file of my calculation is:<br>
Title<br>
P 10<br>
RELA<br>
16.476906 16.476906 16.476906 90.000000 90.000000 90.000000<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 2<br>
C 1 NPT= 781 R0=0.00010000 RMT= 1.86 Z: 6.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000<br>
MULT= 3 ISPLIT=-2<br>
-2: X=0.00000000 Y=0.50000000 Z=0.00000000<br>
-2: X=0.00000000 Y=0.00000000 Z=0.50000000<br>
C 2 NPT= 781 R0=0.00010000 RMT= 1.86 Z: 6.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br>
1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000<br>
MULT= 3 ISPLIT=-2<br>
-3: X=0.50000000 Y=0.00000000 Z=0.50000000<br>
-3: X=0.00000000 Y=0.50000000 Z=0.50000000<br>
C 3 NPT= 781 R0=0.00010000 RMT= 1.86 Z: 6.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 4: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
MULT= 1 ISPLIT= 2<br>
Ni4 NPT= 781 R0=0.00010000 RMT= 2.08 Z: 28.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000<br>
MULT=12 ISPLIT= 8<br>
-5: X=0.75000000 Y=0.25000000 Z=0.00000000<br>
-5: X=0.25000000 Y=0.75000000 Z=0.00000000<br>
-5: X=0.75000000 Y=0.75000000 Z=0.00000000<br>
-5: X=0.25000000 Y=0.00000000 Z=0.25000000<br>
-5: X=0.75000000 Y=0.00000000 Z=0.25000000<br>
-5: X=0.25000000 Y=0.00000000 Z=0.75000000<br>
-5: X=0.75000000 Y=0.00000000 Z=0.75000000<br>
-5: X=0.00000000 Y=0.25000000 Z=0.25000000<br>
-5: X=0.00000000 Y=0.75000000 Z=0.25000000<br>
-5: X=0.00000000 Y=0.25000000 Z=0.75000000<br>
-5: X=0.00000000 Y=0.75000000 Z=0.75000000<br>
C 5 NPT= 781 R0=0.00010000 RMT= 1.86 Z: 6.0<br>
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068<br>
0.0000000-0.7071068 0.7071068<br>
-1.0000000 0.0000000 0.0000000<br>
ATOM -6: X=0.25000000 Y=0.25000000 Z=0.50000000<br>
MULT=12 ISPLIT= 8<br>
-6: X=0.75000000 Y=0.25000000 Z=0.50000000<br>
-6: X=0.25000000 Y=0.75000000 Z=0.50000000<br>
-6: X=0.75000000 Y=0.75000000 Z=0.50000000<br>
-6: X=0.25000000 Y=0.50000000 Z=0.25000000<br>
-6: X=0.75000000 Y=0.50000000 Z=0.25000000<br>
-6: X=0.25000000 Y=0.50000000 Z=0.75000000<br>
-6: X=0.75000000 Y=0.50000000 Z=0.75000000<br>
-6: X=0.50000000 Y=0.25000000 Z=0.25000000<br>
-6: X=0.50000000 Y=0.75000000 Z=0.25000000<br>
-6: X=0.50000000 Y=0.25000000 Z=0.75000000<br>
-6: X=0.50000000 Y=0.75000000 Z=0.75000000<br>
C 6 NPT= 781 R0=0.00010000 RMT= 1.86 Z: 6.0<br>
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068<br>
0.0000000-0.7071068 0.7071068<br>
-1.0000000 0.0000000 0.0000000<br>
ATOM -7: X=0.12500000 Y=0.12500000 Z=0.12500000<br>
MULT= 4 ISPLIT= 4<br>
-7: X=0.87500000 Y=0.87500000 Z=0.12500000<br>
-7: X=0.87500000 Y=0.12500000 Z=0.87500000<br>
-7: X=0.12500000 Y=0.87500000 Z=0.87500000<br>
Si7 NPT= 781 R0=0.00010000 RMT= 1.46 Z: 14.0<br>
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503<br>
0.4082483 0.7071068 0.5773503<br>
-0.8164966 0.0000000 0.5773503<br>
ATOM -8: X=0.62500000 Y=0.12500000 Z=0.12500000<br>
MULT=12 ISPLIT= 8<br>
-8: X=0.12500000 Y=0.62500000 Z=0.12500000<br>
-8: X=0.12500000 Y=0.12500000 Z=0.62500000<br>
-8: X=0.87500000 Y=0.37500000 Z=0.12500000<br>
-8: X=0.37500000 Y=0.87500000 Z=0.12500000<br>
-8: X=0.87500000 Y=0.87500000 Z=0.62500000<br>
-8: X=0.87500000 Y=0.12500000 Z=0.37500000<br>
-8: X=0.37500000 Y=0.12500000 Z=0.87500000<br>
-8: X=0.87500000 Y=0.62500000 Z=0.87500000<br>
-8: X=0.12500000 Y=0.87500000 Z=0.37500000<br>
-8: X=0.12500000 Y=0.37500000 Z=0.87500000<br>
-8: X=0.62500000 Y=0.87500000 Z=0.87500000<br>
Si8 NPT= 781 R0=0.00010000 RMT= 1.46 Z: 14.0<br>
LOCAL ROT MATRIX: -1.0000000 0.0000000 0.0000000<br>
0.0000000-0.7071068-0.7071068<br>
0.0000000-0.7071068 0.7071068<br>
ATOM -9: X=0.62500000 Y=0.62500000 Z=0.12500000<br>
MULT=12 ISPLIT= 8<br>
-9: X=0.62500000 Y=0.12500000 Z=0.62500000<br>
-9: X=0.12500000 Y=0.62500000 Z=0.62500000<br>
-9: X=0.37500000 Y=0.37500000 Z=0.12500000<br>
-9: X=0.87500000 Y=0.37500000 Z=0.62500000<br>
-9: X=0.37500000 Y=0.87500000 Z=0.62500000<br>
-9: X=0.37500000 Y=0.12500000 Z=0.37500000<br>
-9: X=0.87500000 Y=0.62500000 Z=0.37500000<br>
-9: X=0.37500000 Y=0.62500000 Z=0.87500000<br>
-9: X=0.12500000 Y=0.37500000 Z=0.37500000<br>
-9: X=0.62500000 Y=0.87500000 Z=0.37500000<br>
-9: X=0.62500000 Y=0.37500000 Z=0.87500000<br>
Si9 NPT= 781 R0=0.00010000 RMT= 1.46 Z: 14.0<br>
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068<br>
0.0000000-0.7071068 0.7071068<br>
-1.0000000 0.0000000 0.0000000<br>
ATOM -10: X=0.62500000 Y=0.62500000 Z=0.62500000<br>
MULT= 4 ISPLIT= 4<br>
-10: X=0.37500000 Y=0.37500000 Z=0.62500000<br>
-10: X=0.37500000 Y=0.62500000 Z=0.37500000<br>
-10: X=0.62500000 Y=0.37500000 Z=0.37500000<br>
Si10 NPT= 781 R0=0.00010000 RMT= 1.46 Z: 14.0<br>
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503<br>
0.4082483 0.7071068 0.5773503<br>
-0.8164966 0.0000000 0.5773503<br>
This is a nickel doped SiC. The central carbon atom is substituted with a nickel atom. Besides, I removed a NN silicon of the nickel from the lattice. A 2x2x2 supercell was implemented. And a 7x7x7 k mesh was applied. I appreciate any suggestions from you.<br>
<br>
Best,<br>
Wenhao<br>
<br>
<br>
Date: Sun, 27 Jul 2014 00:16:39 -0500<br>
From: Laurence Marks <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>><br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<u></u>at</a>><br>
Subject: Re: [Wien] Unable to achieve required force convergence in<br>
structure optimization<br>
Message-ID:<br>
<CANkSMZCmNj+1a4mYKiLf9qaFw=<a href="mailto:PWUGfZym4RULt5UkFE5tGxeg@mail.gmail.com" target="_blank">PW<u></u>UGfZym4RULt5UkFE5tGxeg@mail.<u></u>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
There is a file called README in SRC_mixer, and a copy of this is also in<br>
the notes section of the WIEN2k web page.<br>
<br>
Beyond this nobody can help you as you have not provided any details, e.g.<br>
case.structure, k-points etc.<br>
<br>
___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
www.numis.northwestern.edu1-<u></u>847-491-3996<br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody<br>
else has thought"<br>
Albert Szent-Gyorgi<br>
On Jul 26, 2014 7:18 PM, "Hu, Wenhao" <<a href="mailto:wenhao-hu@uiowa.edu" target="_blank">wenhao-hu@uiowa.edu</a>> wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all:<br>
<br>
I met a problem when I use MSR1a method to determine equilibrium structure<br>
of my lattice. The convergence I want is 0.5mRy/au. But when I check the<br>
scfm file, the force on some specific atoms can be as large as 2 mRy/au.<br>
This problem remained even after I repeatedly ran my calculation for<br>
several times and lower the convergence from 0.5 to 0.2. Can anyone give me<br>
any suggestions?<br>
<br>
Thanks in advance.<br>
Wenhao<br>
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------------------------------<u></u>-----------<br>
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Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
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------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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