[Wien] Slab convergence
Laurence Marks
L-marks at northwestern.edu
Mon Sep 13 17:48:16 CEST 2010
1. Do "rm *.rec*" -- old files with k-vectors in them might be a problem.
2. Are you using openmpi? This can be an issue.
3. Did you restart in a fresh directory from just your struct file and
redo init_lapw? Safest.
On Mon, Sep 13, 2010 at 10:41 AM, Lukasz Plucinski
<pluto at physics.ucdavis.edu> wrote:
> Dear Laurence,
>
> Thank you for the rapid response. Indeed I deleted all files in Wien root
> directory, and started from there.
>
> Now the calculation for bulk Au runs, and the R0 warning is gone, when the
> number is 100 times smaller (it was 0.0001, and now its 0.000001 for Au).
> Also struct editor keeps setting RMT as 2.5, which is too small for bulk Au.
>
> The calculation for 20ML Au slab (which has worked before) gets stuck at
> first LAPW2 in SCF cycle -- LAPW1 ends after 1 or 2 minutes, and LAPW2 keeps
> running 20 or more minutes, then I kill it (because I assume it will never
> end).
>
> I suspect things are still not properly installed, however, this does not
> explain why bulk Au calculation works fine...
>
> Maybe you could suggest some simple tests I could do ?
>
> Regards,
> Lukasz
>
>
>
>
> On 9/13/2010 3:05 PM, Laurence Marks wrote:
>>
>> Pay attention to the warning about R0 and change this in the struct
>> file. (Previously it was possible to run calculations with too large a
>> value and not know.) Apart from this it is hard to know and rerunning
>> siteconfig is safer.
>>
>> On Mon, Sep 13, 2010 at 7:36 AM, Lukasz Plucinski
>> <pluto at physics.ucdavis.edu> wrote:
>>>
>>> Hello,
>>>
>>> I copied newest version of Wien2k (previously I was using version 08). I
>>> would really prefer to avoid compiling a new version, thus I just copied
>>> (overwritten) the binaries (executables) into the root Wien directory.
>>> However, not everything seems to work now...
>>>
>>> First I tried to calculate bulk Au as a test. Automatic RMT procedure has
>>> determined the RMT as 2.5 although it should be around 2.72... I don't
>>> understand why but this does not really change much.
>>>
>>> First warning appears when running lstart:
>>>
>>> WARNING: R0 for atom 1 Z= 79.00 too big
>>>
>>> There is no problems with leaking charge:
>>>
>>> TOTAL CORE-CHARGE: 54.000001
>>> TOTAL CORE-CHARGE INSIDE SPHERE: 53.999826
>>> TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000175
>>>
>>> Then the rest of initialization goes fine and there is no problem with
>>> convergence. I can also calculate the band structure, however, not the
>>> option of partial charges. Trying to calculate partial charges gives the
>>> following error:
>>>
>>> Commandline: x lapw2 -band -qtl -up
>>> Program input is: ""
>>> forrtl: severe (256): unformatted I/O to unit open for formatted
>>> transfers,
>>> uni
>>> t 15, file /local/WORK/Au-bulk-no-SO/Au-bulk-no-SO.tmpup
>>> Image PC Routine Line Source
>>> lapw2 082CDBED Unknown Unknown Unknown
>>> lapw2 082CD165 Unknown Unknown Unknown
>>> lapw2 08288C98 Unknown Unknown Unknown
>>> lapw2 08252AFA Unknown Unknown Unknown
>>> lapw2 0825241B Unknown Unknown Unknown
>>> lapw2 08279804 Unknown Unknown Unknown
>>> lapw2 080899EE outp_ 207 outp.f
>>> lapw2 0807B3AF l2main_ 1710 l2main_tmp_.F
>>> lapw2 08083AFB MAIN__ 545 lapw2_tmp_.F
>>> lapw2 080482A1 Unknown Unknown Unknown
>>> lapw2 082D8E30 Unknown Unknown Unknown
>>> lapw2 08048161 Unknown Unknown Unknown
>>> 0.324u 0.097s 0:00.42 97.6% 0+0k 0+2224io 0pf+0w
>>>
>>> Doing all this on my Fe1Au20 slab gives the same "WARNING: R0 for atom
>>> 1
>>> Z= 79.00 too big" warning, and then during SCF run the programs gets
>>> stuck
>>> on a first LAPW2, it does not give the error, but the LAPW2 continues
>>> forever... Thus probably there is something wrong with my LAPW2, or
>>> perhaps
>>> my Wien2k_10 is not properly installed.
>>>
>>> I will keep working to solve this, but I am sure your suggestions will
>>> help.
>>>
>>> Regards,
>>> Lukasz
>>>
>>>
>>>
>>> On 9/12/2010 3:37 PM, Laurence Marks wrote:
>>>>
>>>> N.B., of course when you compare to the number of k-points for bulk Au
>>>> remember to use the primitive cell volume.
>>>>
>>>> On Sun, Sep 12, 2010 at 8:21 AM, Laurence Marks
>>>> <L-marks at northwestern.edu> wrote:
>>>>>
>>>>> Some comments:
>>>>>
>>>>> 1. 100 k-points for a surface is a lot. What I suggest you do is
>>>>> determine how many k-points you need per reciprocal nm^3 (i.e. the
>>>>> multiple of the 3 numbers after "div:" in line 1 of case.klist and the
>>>>> cell volume) for a bulk calculation then use the same density for a
>>>>> surface.
>>>>>
>>>>> 2. Are you using TETRA? I recommend TEMPS for surfaces with a
>>>>> temperature factor of 0.0018 (room temperature).
>>>>>
>>>>> 3. DO NOT REDUCE THE MIXING FACTOR (better called MIXING GREED) unless
>>>>> you understand what you are doing. For old PRATT and BROYD methods
>>>>> this was correct, for MSEC1 it is fundamentally wrong. Too large a
>>>>> mixing greed (say 0.5) is being too greedy, but the algorithm in fact
>>>>> prevents this from happening. To small a greed and the algorithm will
>>>>> starve to death.
>>>>>
>>>>> 4. In 98% of cases where the calculation does not converge this is
>>>>> because something is wrong in the physics of the model, i.e. bad
>>>>> functional or incorrect structure. Possibly the Fe atom is too far
>>>>> from the surface -- have you set FOR in case.in2 and looked at how big
>>>>> these are? With care, you can run a minimization with something like
>>>>> -fc 4 -ec 0.001 at first, then improve these later.
>>>>>
>>>>> 5. When you say it is not converging what do you really mean? The
>>>>> default -ec 0.0001 is very strict for a surface (with incorrect
>>>>> positions), realise that the energy convergence should scale as
>>>>> something like the number of atoms (or the square root of this).
>>>>>
>>>>> 6. Are you using 10.1 and iterative mode? 10.1 is noticeably better
>>>>> and I prefer to use -noHinv.
>>>>>
>>>>> On Sun, Sep 12, 2010 at 7:26 AM, Lukasz Plucinski
>>>>> <pluto at physics.ucdavis.edu> wrote:
>>>>>>
>>>>>> Hello,
>>>>>>
>>>>>> I am trying to calculate 1ML of Fe on top of Au(001).
>>>>>>
>>>>>> It was no problem to calculate 20ML slab of Au(001), it converged
>>>>>> after
>>>>>> 37
>>>>>> iterations with mixing 0.1, 100k-points and all other standard
>>>>>> settings,
>>>>>> also using "spin-polarized" calculation mode. I use 50 A of the unit
>>>>>> cell
>>>>>> dimension, to have appropriate amount of vacuum.
>>>>>>
>>>>>> However, when I put 1 Fe atom on top of one side of the slab the
>>>>>> calculation
>>>>>> didn't converge after 100 iterations (I did couple of trials). I also
>>>>>> tried
>>>>>> to increase the cutoff to -8 Ry, and the calculation is running now,
>>>>>> however, no convergence indications after 35 iterations.
>>>>>>
>>>>>> My slab is not relaxed, and the distance between Fe and Au (3.295 au)
>>>>>> is
>>>>>> taken from the old publication of Freeman JMMM 75, 201 (1988).
>>>>>>
>>>>>> Automatic RMT distance procedure has put all RTM to 2.5, however, this
>>>>>> way
>>>>>> there is a lot of space between Au atoms. I think its better to use
>>>>>> 2.72
>>>>>> for
>>>>>> Au atoms and 2.34 for Fe atom -- is there any problem with this ?
>>>>>> Neither
>>>>>> setting helps the convergence...
>>>>>>
>>>>>> Maybe I could decrease the amount of k-points to have faster
>>>>>> iterations
>>>>>> with
>>>>>> even lower mixing parameter ?
>>>>>>
>>>>>> Regards,
>>>>>> Lukasz
>>>>>> _______________________________________________
>>>>>> Wien mailing list
>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>>
>>>>>
>>>>> --
>>>>> Laurence Marks
>>>>> Department of Materials Science and Engineering
>>>>> MSE Rm 2036 Cook Hall
>>>>> 2220 N Campus Drive
>>>>> Northwestern University
>>>>> Evanston, IL 60208, USA
>>>>> Tel: (847) 491-3996 Fax: (847) 491-7820
>>>>> email: L-marks at northwestern dot edu
>>>>> Web: www.numis.northwestern.edu
>>>>> Chair, Commission on Electron Crystallography of IUCR
>>>>> www.numis.northwestern.edu/
>>>>> Electron crystallography is the branch of science that uses electron
>>>>> scattering and imaging to study the structure of matter.
>>>>>
>>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
>
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>
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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