[Wien] Slab convergence -- continuation
Lukasz Plucinski
pluto at physics.ucdavis.edu
Sun Sep 26 00:14:11 CEST 2010
Dear Laurence, Prof. Blaha,
19 iterations with settings suggested by Prof. Blaha have passed (still
with complex version of the program), but I guess there are no signs of
convergence. I will keep working on this, and I am sure it will work at
the end, especially that I made big progress already :) Next step would
be to run smaller slab, like Fe1Au10, and try the non-complex version.
In any case I decided to paste the output of the grep file you have
proposed - maybe you will immediately see some obvious problem (Fe is
atom 21 and it connects to Au atom 1). At the end I also print the
forces for the last iteration and forces for Fe atom over the 19
iterations - maybe those are too high...
lplucin at iff187:Fe1Au20% grep -e :DIR -e GREED -e :FRMS -e :ENE -e :CHARG
-e PRATT -e :DIS -e "MIXING SC" -e PLANE *.scf $1
:DIS : CHARGE DISTANCE ( 1.8369011 for atom 21 spin 2)
0.7633234
:PLANE: INTERSTITIAL TOTAL 118.34106 DISTAN 0.118D+01 %
:CHARG: CLM CHARGE TOTAL 83.39867 DISTAN 0.136D+01 %
PRATT MIXING SCHEME WITH 0.025
:ENE : ********** TOTAL ENERGY IN Ry = -764461.70817746
:DIS : CHARGE DISTANCE ( 3.4564629 for atom 1 spin 2)
1.8459239
:PLANE: INTERSTITIAL TOTAL 115.72078 DISTAN 0.110D+01 %
:CHARG: CLM CHARGE TOTAL 83.39736 DISTAN 0.376D+01 %
:DIRM : MEMORY 1/8 RESCALE 2.905 RED 2.494 PRED 1.000 NEXT 0.367
:DIRP : |BROYD|= 0.747D-01 |PRATT|= 0.155D+00 ANGLE= 163.0 DEGREES
:DIRB : |BROYD|= 0.254D+00 |PRATT|= 0.921D+00 ANGLE= 55.5 DEGREES
MSEC1 MIXING SCHEME WITH 0.015
:ENE : *WARNING** TOTAL ENERGY IN Ry = -764479.28101496
:DIS : CHARGE DISTANCE ( 1.9111839 for atom 21 spin 2)
0.9887058
:PLANE: INTERSTITIAL TOTAL 116.39701 DISTAN 0.116D+01 %
:CHARG: CLM CHARGE TOTAL 83.39749 DISTAN 0.173D+01 %
:DIRM : MEMORY 2/8 RESCALE 2.838 RED 0.487 PRED 0.367 NEXT 0.748
:DIRP : |BROYD|= 0.183D+00 |PRATT|= 0.321D+00 ANGLE= 3.9 DEGREES
:DIRB : |BROYD|= 0.378D+00 |PRATT|= 0.896D+00 ANGLE= 38.8 DEGREES
MSEC1 MIXING SCHEME WITH 0.030
:ENE : ********** TOTAL ENERGY IN Ry = -764463.27396102
:DIS : CHARGE DISTANCE ( 2.0879620 for atom 21 spin 2)
1.1862428
:PLANE: INTERSTITIAL TOTAL 114.65422 DISTAN 0.115D+01 %
:CHARG: CLM CHARGE TOTAL 83.39637 DISTAN 0.200D+01 %
:DIRM : MEMORY 3/8 RESCALE 2.865 RED 1.133 PRED 0.748 NEXT 0.661
:DIRP : |BROYD|= 0.313D-01 |PRATT|= 0.280D+00 ANGLE= 172.8 DEGREES
:DIRB : |BROYD|= 0.639D-01 |PRATT|= 0.897D+00 ANGLE= 124.3 DEGREES
MSEC1 MIXING SCHEME WITH 0.026
:ENE : ********** TOTAL ENERGY IN Ry = -764465.27438637
:DIS : CHARGE DISTANCE ( 1.9582611 for atom 21 spin 2)
1.0047914
:PLANE: INTERSTITIAL TOTAL 114.94778 DISTAN 0.116D+01 %
:CHARG: CLM CHARGE TOTAL 83.39654 DISTAN 0.172D+01 %
:DIRM : MEMORY 4/8 RESCALE 2.835 RED 0.874 PRED 0.661 NEXT 0.648
:DIRP : |BROYD|= 0.637D+00 |PRATT|= 0.320D+00 ANGLE= 4.9 DEGREES
:DIRB : |BROYD|= 0.121D+01 |PRATT|= 0.896D+00 ANGLE= 39.2 DEGREES
MSEC1 MIXING SCHEME WITH 0.030
:ENE : ********** TOTAL ENERGY IN Ry = -764463.63839698
:DIS : CHARGE DISTANCE ( 2.3237103 for atom 21 spin 2)
1.7790288
:PLANE: INTERSTITIAL TOTAL 108.90635 DISTAN 0.114D+01 %
:CHARG: CLM CHARGE TOTAL 83.39379 DISTAN 0.297D+01 %
:DIRM : MEMORY 5/8 RESCALE 2.939 RED 1.644 PRED 0.648 NEXT 0.385
:DIRP : |BROYD|= 0.488D-02 |PRATT|= 0.188D+00 ANGLE= 86.6 DEGREES
:DIRB : |BROYD|= 0.870D-01 |PRATT|= 0.900D+00 ANGLE= 53.0 DEGREES
MSEC1 MIXING SCHEME WITH 0.018
:ENE : *WARNING** TOTAL ENERGY IN Ry = -764472.65423111
:DIS : CHARGE DISTANCE ( 0.6292669 for atom 2 spin 2)
0.7338108
:PLANE: INTERSTITIAL TOTAL 108.91944 DISTAN 0.115D+01 %
:CHARG: CLM CHARGE TOTAL 83.39367 DISTAN 0.962D+00 %
:DIRM : MEMORY 6/8 RESCALE 2.760 RED 0.375 PRED 0.385 NEXT 0.785
:DIRP : |BROYD|= 0.304D+00 |PRATT|= 0.356D+00 ANGLE= 3.3 DEGREES
:DIRB : |BROYD|= 0.453D+00 |PRATT|= 0.673D+00 ANGLE= 35.6 DEGREES
MSEC1 MIXING SCHEME WITH 0.037
:ENE : ********** TOTAL ENERGY IN Ry = -764462.68273654
:DIS : CHARGE DISTANCE ( 1.4736987 for atom 21 spin 2)
0.7422774
:PLANE: INTERSTITIAL TOTAL 106.01865 DISTAN 0.113D+01 %
:CHARG: CLM CHARGE TOTAL 83.39239 DISTAN 0.215D+01 %
:DIRM : MEMORY 7/8 RESCALE 2.806 RED 1.952 PRED 0.785 NEXT 0.410
:DIRP : |BROYD|= 0.290D+00 |PRATT|= 0.178D+00 ANGLE= 175.8 DEGREES
:DIRB : |BROYD|= 0.438D+00 |PRATT|= 0.676D+00 ANGLE= 110.2 DEGREES
MSEC1 MIXING SCHEME WITH 0.019
:ENE : ********** TOTAL ENERGY IN Ry = -764463.06753755
:DIS : CHARGE DISTANCE ( 1.3977454 for atom 21 spin 2)
0.6630361
:PLANE: INTERSTITIAL TOTAL 108.75537 DISTAN 0.115D+01 %
:CHARG: CLM CHARGE TOTAL 83.39365 DISTAN 0.158D+01 %
:DIRM : MEMORY 8/8 RESCALE 2.793 RED 0.761 PRED 0.410 NEXT 0.520
:DIRP : |BROYD|= 0.579D+00 |PRATT|= 0.243D+00 ANGLE= 2.6 DEGREES
:DIRB : |BROYD|= 0.102D+01 |PRATT|= 0.676D+00 ANGLE= 73.8 DEGREES
MSEC1 MIXING SCHEME WITH 0.025
:ENE : ********** TOTAL ENERGY IN Ry = -764461.86144927
:DIS : CHARGE DISTANCE ( 1.5359856 for atom 21 spin 2)
0.6783981
:PLANE: INTERSTITIAL TOTAL 103.24631 DISTAN 0.114D+01 %
:CHARG: CLM CHARGE TOTAL 83.39129 DISTAN 0.217D+01 %
:DIRM : MEMORY 8/8 RESCALE 2.901 RED 1.321 PRED 0.520 NEXT 0.404
:DIRP : |BROYD|= 0.111D+00 |PRATT|= 0.179D+00 ANGLE= 5.0 DEGREES
:DIRB : |BROYD|= 0.438D+00 |PRATT|= 0.679D+00 ANGLE= 94.5 DEGREES
MSEC1 MIXING SCHEME WITH 0.019
:ENE : ********** TOTAL ENERGY IN Ry = -764462.76680261
:DIS : CHARGE DISTANCE ( 1.5635417 for atom 21 spin 2)
0.6769593
:PLANE: INTERSTITIAL TOTAL 102.21850 DISTAN 0.113D+01 %
:CHARG: CLM CHARGE TOTAL 83.39069 DISTAN 0.218D+01 %
:DIRM : MEMORY 8/8 RESCALE 2.856 RED 1.003 PRED 0.404 NEXT 0.393
:DIRP : |BROYD|= 0.741D-01 |PRATT|= 0.173D+00 ANGLE= 10.2 DEGREES
:DIRB : |BROYD|= 0.550D+00 |PRATT|= 0.678D+00 ANGLE= 67.7 DEGREES
MSEC1 MIXING SCHEME WITH 0.019
:ENE : ********** TOTAL ENERGY IN Ry = -764462.80353390
:DIS : CHARGE DISTANCE ( 1.3885591 for atom 21 spin 2)
0.6168273
:PLANE: INTERSTITIAL TOTAL 101.58134 DISTAN 0.114D+01 %
:CHARG: CLM CHARGE TOTAL 83.39058 DISTAN 0.127D+01 %
:DIRM : MEMORY 8/8 RESCALE 2.826 RED 0.617 PRED 0.393 NEXT 0.453
:DIRP : |BROYD|= 0.333D+01 |PRATT|= 0.278D+00 ANGLE= 3.0 DEGREES
:DIRB : |BROYD|= 0.506D+01 |PRATT|= 0.678D+00 ANGLE= 66.0 DEGREES
MSEC1 MIXING SCHEME WITH 0.030
:ENE : ********** TOTAL ENERGY IN Ry = -764461.99355790
:DIS : CHARGE DISTANCE ( 1.1568872 for atom 14 spin 2)
0.6685332
:PLANE: INTERSTITIAL TOTAL 73.66428 DISTAN 0.100D+01 %
:CHARG: CLM CHARGE TOTAL 83.37899 DISTAN 0.113D+01 %
:DIRM : MEMORY 8/8 RESCALE 2.827 RED 0.851 PRED 0.453 NEXT 0.536
:DIRP : |BROYD|= 0.568D-01 |PRATT|= 0.208D+00 ANGLE= 8.8 DEGREES
:DIRB : |BROYD|= 0.242D+00 |PRATT|= 0.678D+00 ANGLE= 65.5 DEGREES
MSEC1 MIXING SCHEME WITH 0.036
:ENE : ********** TOTAL ENERGY IN Ry = -764462.86242784
:DIS : CHARGE DISTANCE ( 1.4264538 for atom 21 spin 2)
0.4879323
:PLANE: INTERSTITIAL TOTAL 73.25877 DISTAN 0.999D+00 %
:CHARG: CLM CHARGE TOTAL 83.37952 DISTAN 0.123D+01 %
:DIRM : MEMORY 8/8 RESCALE 2.868 RED 1.083 PRED 0.536 NEXT 0.385
:DIRP : |BROYD|= 0.227D+01 |PRATT|= 0.193D+00 ANGLE= 5.2 DEGREES
:DIRB : |BROYD|= 0.315D+01 |PRATT|= 0.679D+00 ANGLE= 69.6 DEGREES
MSEC1 MIXING SCHEME WITH 0.033
:ENE : ********** TOTAL ENERGY IN Ry = -764461.97659644
:DIS : CHARGE DISTANCE ( 1.6982287 for atom 21 spin 2)
0.5405554
:PLANE: INTERSTITIAL TOTAL 59.47974 DISTAN 0.742D+00 %
:CHARG: CLM CHARGE TOTAL 83.37338 DISTAN 0.204D+01 %
:DIRM : MEMORY 8/8 RESCALE 2.915 RED 1.595 PRED 0.385 NEXT 0.206
:DIRP : |BROYD|= 0.140D+01 |PRATT|= 0.743D-01 ANGLE= 7.8 DEGREES
:DIRB : |BROYD|= 0.190D+01 |PRATT|= 0.680D+00 ANGLE= 71.7 DEGREES
MSEC1 MIXING SCHEME WITH 0.021
:ENE : ********** TOTAL ENERGY IN Ry = -764462.61304845
:DIS : CHARGE DISTANCE ( 1.4697547 for atom 21 spin 2)
0.4979709
:PLANE: INTERSTITIAL TOTAL 53.21152 DISTAN 0.524D+00 %
:CHARG: CLM CHARGE TOTAL 83.37088 DISTAN 0.129D+01 %
:DIRM : MEMORY 8/8 RESCALE 3.211 RED 0.632 PRED 0.206 NEXT 0.429
:DIRP : |BROYD|= 0.132D+00 |PRATT|= 0.819D-01 ANGLE= 161.5 DEGREES
:DIRB : |BROYD|= 0.491D+00 |PRATT|= 0.681D+00 ANGLE= 64.0 DEGREES
MSEC1 MIXING SCHEME WITH 0.033
:ENE : ********** TOTAL ENERGY IN Ry = -764462.19383195
:DIS : CHARGE DISTANCE ( 2.2846737 for atom 2 spin 2)
0.9802665
:PLANE: INTERSTITIAL TOTAL 53.64758 DISTAN 0.517D+00 %
:CHARG: CLM CHARGE TOTAL 83.37173 DISTAN 0.245D+01 %
:DIRM : MEMORY 8/8 RESCALE 3.366 RED 1.894 PRED 0.429 NEXT 0.216
:DIRP : |BROYD|= 0.320D-01 |PRATT|= 0.450D-01 ANGLE= 142.6 DEGREES
:DIRB : |BROYD|= 0.240D+00 |PRATT|= 0.681D+00 ANGLE= 92.6 DEGREES
MSEC1 MIXING SCHEME WITH 0.017
:ENE : ********** TOTAL ENERGY IN Ry = -764465.78776379
:DIS : CHARGE DISTANCE ( 2.0226278 for atom 2 spin 2)
0.7593622
:PLANE: INTERSTITIAL TOTAL 53.76097 DISTAN 0.530D+00 %
:CHARG: CLM CHARGE TOTAL 83.37277 DISTAN 0.180D+01 %
:DIRM : MEMORY 8/8 RESCALE 3.627 RED 0.735 PRED 0.216 NEXT 0.318
:DIRP : |BROYD|= 0.174D+00 |PRATT|= 0.679D-01 ANGLE= 18.9 DEGREES
:DIRB : |BROYD|= 0.600D+00 |PRATT|= 0.681D+00 ANGLE= 89.4 DEGREES
MSEC1 MIXING SCHEME WITH 0.023
:ENE : ********** TOTAL ENERGY IN Ry = -764463.66314145
:DIS : CHARGE DISTANCE ( 1.7094630 for atom 21 spin 2)
0.7114884
:PLANE: INTERSTITIAL TOTAL 53.15388 DISTAN 0.497D+00 %
:CHARG: CLM CHARGE TOTAL 83.37101 DISTAN 0.220D+01 %
:DIRM : MEMORY 8/8 RESCALE 3.839 RED 1.225 PRED 0.318 NEXT 0.208
:DIRP : |BROYD|= 0.111D+01 |PRATT|= 0.544D-01 ANGLE= 19.6 DEGREES
:DIRB : |BROYD|= 0.140D+01 |PRATT|= 0.682D+00 ANGLE= 72.8 DEGREES
MSEC1 MIXING SCHEME WITH 0.019
:ENE : ********** TOTAL ENERGY IN Ry = -764464.34795513
:FOR001: 1.ATOM 429.691 0.000 0.000
-429.691 partial forces
:FOR002: 2.ATOM 466.886 0.000 0.000
-466.886 partial forces
:FOR003: 3.ATOM 1431.900 0.000 0.000
-1431.900 partial forces
:FOR004: 4.ATOM 855.986 0.000 0.000
-855.986 partial forces
:FOR005: 5.ATOM 30.819 0.000 0.000
-30.819 partial forces
:FOR006: 6.ATOM 282.875 0.000 0.000
282.875 partial forces
:FOR007: 7.ATOM 58.091 0.000 0.000
58.091 partial forces
:FOR008: 8.ATOM 334.183 0.000 0.000
-334.183 partial forces
:FOR009: 9.ATOM 463.638 0.000 0.000
-463.638 partial forces
:FOR010: 10.ATOM 411.714 0.000 0.000
-411.714 partial forces
:FOR011: 11.ATOM 305.430 0.000 0.000
-305.430 partial forces
:FOR012: 12.ATOM 202.562 0.000 0.000
-202.562 partial forces
:FOR013: 13.ATOM 436.951 0.000 0.000
-436.951 partial forces
:FOR014: 14.ATOM 127.687 0.000 0.000
-127.687 partial forces
:FOR015: 15.ATOM 653.896 0.000 0.000
653.896 partial forces
:FOR016: 16.ATOM 818.913 0.000 0.000
818.913 partial forces
:FOR017: 17.ATOM 664.512 0.000 0.000
664.512 partial forces
:FOR018: 18.ATOM 715.403 0.000 0.000
715.403 partial forces
:FOR019: 19.ATOM 548.281 0.000 0.000
548.281 partial forces
:FOR020: 20.ATOM 630.313 0.000 0.000
-630.313 partial forces
:FOR021: 21.ATOM 1696.493 0.000 0.000
1696.493 partial forces
lplucin at iff187:Fe1Au20% grep :FOR021 *.scf
:FOR021: 21.ATOM 126.443 0.000 0.000
-126.443 partial forces
:FOR021: 21.ATOM 417.033 0.000 0.000
-417.033 partial forces
:FOR021: 21.ATOM 556.288 0.000 0.000
-556.288 partial forces
:FOR021: 21.ATOM 755.408 0.000 0.000
-755.408 partial forces
:FOR021: 21.ATOM 697.946 0.000 0.000
-697.946 partial forces
:FOR021: 21.ATOM 858.200 0.000 0.000
-858.200 partial forces
:FOR021: 21.ATOM 925.859 0.000 0.000
-925.859 partial forces
:FOR021: 21.ATOM 532.643 0.000 0.000
-532.643 partial forces
:FOR021: 21.ATOM 587.210 0.000 0.000
-587.210 partial forces
:FOR021: 21.ATOM 619.821 0.000 0.000
-619.821 partial forces
:FOR021: 21.ATOM 951.608 0.000 0.000
-951.608 partial forces
:FOR021: 21.ATOM 503.046 0.000 0.000
-503.046 partial forces
:FOR021: 21.ATOM 213.520 0.000 0.000
213.520 partial forces
:FOR021: 21.ATOM 441.925 0.000 0.000
441.925 partial forces
:FOR021: 21.ATOM 1213.124 0.000 0.000
1213.124 partial forces
:FOR021: 21.ATOM 2132.645 0.000 0.000
2132.645 partial forces
:FOR021: 21.ATOM 2174.774 0.000 0.000
2174.774 partial forces
:FOR021: 21.ATOM 2210.392 0.000 0.000
2210.392 partial forces
:FOR021: 21.ATOM 1696.493 0.000 0.000
1696.493 partial forces
Regards,
Lukasz
On 9/22/2010 4:57 PM, Peter Blaha wrote:
> Fe1Au20 ? do you have inversion symmetry ? (otherwise put Fe on both
> ends of the slab).
>
> What means: having problems with convergence ? What means "crashes"
> after 20 it ? Why ?
>
> Keep the default inputs except:
> fix the r0 (maybe the structeditor does not set this correctly,
> but maybe you started from wrong ones ?)
> use TEMP (or TEMPS) with 0.004; or if convergence is still
> difficult, increase it to 0.010
> use a good k-mesh (Never classify a kmesh according to the points
> in the IBZ, but either in the full zone
> or in divisions (like 10x10x1). 10x10x1 is a minimum mesh
> (corresponds to only 1000k in bulk Cu),
> but most likely more (20x20x1) is better and helps convergence.
>
> If the scf stops after 40 it, check grep :DIS case.scf
> if DIS reduces slowly, just continue with the next 40 cycles. Some
> cases may really need a few 100 cycles.
> if DIS is not reducing further, consider a larger DE in TEMP; or
> restart the MSEC1 cycle every 20 iterations
> (rm *.broy*)
>
> RMT .gt. 2.5 might lead to substantial "linearization errors" and is
> thus not supported by the automatic setup.
> You can of course increase them on your own risk. (In fact, somtimes
> even smaller RMTs are necessary for highest precision).
>
>
> Am 22.09.2010 14:12, schrieb Lukasz Plucinski:
>> Dear WIEN2k experts,
>>
>> I keep having problems with Fe1Au20 (one Fe layer on top of 20 Au
>> layers, (001) surface) slab SCF convergence.
>>
>> I recently compiled WIEN2k using ifort 10.1.011 and mkl 10.0.1.014
>> without errors.
>>
>> SCF converged nicely for Au20 slab and for Fe1Au5 slab, where I
>> reproduced the work of Li and Freeman JMMM 75, 201 (1988). My Fe1Au20
>> slab is of 60.5A length to have sufficient
>> vacuum separation.
>>
>> I typically use all options default. I tried 10 and 21 effective
>> points case.klist (automatically generated). I tried -6 and -8 Ry
>> cutoff. The SCF cycle crashes after 20-30
>> iterations.
>>
>> I did volume optimization of bulk Au and now I use 2.906 A for the
>> lattice constant. I also tried to relax the Fe1Au5 slab and no
>> problem with excessive forces was found.
>> Therefore Fe1Au20 slab is unrelaxed, and Fe-Au layer distance is
>> taken from Li and Freeman JMMM 75, 201 (1988).
>>
>> So far I was using Rmt*Kmax = 7.0. Increase from 7.0 to 8.0 costs a
>> lot of CPU time, the lapw1 computation time seems to triple. Please
>> let me know what other parameters I should
>> try to change to increase the convergence efficiency.
>>
>> Another question: why is my automatic RMT program not able to set RMT
>> above 2.5 ? Is 2.5 some magic number or maybe I have some bug ?
>>
>> Furthermore I keep having problems with R0. It seems it is not set
>> properly by StructGen, and I must correct it manually after lstart
>> gives the warning. So far I set it 0.000001
>> for Au and 0.00005 for Fe, I am not sure if this is ok.
>>
>> Regards,
>> Lukasz
>>
>>
>>
>> On 9/14/2010 4:00 PM, Laurence Marks wrote:
>>> On Tue, Sep 14, 2010 at 5:49 AM, Lukasz Plucinski
>>> <pluto at physics.ucdavis.edu> wrote:
>>>> Dear Laurence,
>>>>
>>>> I was able to compile entire program using Portland compiler with
>>>> generic
>>>> options. Now iterations work, however, neither Au20 nor Fe1Au20
>>>> slabs didn't
>>>> converge yet (sp far I got down to 0.0016 in energy for Au20 slab).
>>>> For
>>>> simple cases there is no problem with convergence, I tested for
>>>> bulk Au (not
>>>> complex) and bulk GaAs (complex).
>>>>
>>>> So far I am happy with this, and I would like to thank you for your
>>>> supporting and motivating comments last couple of days. At the
>>>> moment I am
>>>> using old 2.8 GHz P4 CPU (released in 2002), maybe I will order a new
>>>> computer, and then compile things properly. Is there any preference
>>>> for the
>>>> CPU type nowadays ? For example I can see various Intel i7 and i5
>>>> priced
>>>> around 200 Euro. Are some Linux systems more preferable than others ?
>>> Assuming that you are buying a box, dual-quadcore's with Intel
>>> compilers and mkl are good. Not sure about laptops.
>>>
>>>> lapw0 and lapw1 produced by Portland compiler are very slow, and
>>>> instead of
>>>> them I use precompiled executables (especially lapw0 was very very
>>>> slow :)
>>>> ).
>>>>
>>>> At this point I can concentrate again on optimizing the
>>>> convergence. You
>>>> have mentioned 2 things:
>>>>
>>>> - using TEMPS instead of TETRA with 0.0018 temperature factor,
>>>> - using iterative mode,
>>>>
>>>> Could you comment if and how they may help the convergence ?
>>> TETRA is a bit noisy, particularly for metals. Iterative mode is much
>>> faster and almost as accurate. I prefer -noHinv, others may prefer the
>>> alternative iterative mode.
>>>
>>>> i
>>>> Do you think changing cutoff from -6 to -8 Ry could help the
>>>> convergence
>>>> when Fe atom is involved ?
>>> It will probably have no effect. Do a grep -e :NEC to see if you are
>>> losing density from high-energy core states and need to move them into
>>> the valence regime. I would not increase RMT's, you could run into
>>> other problems.
>>>
>>> Good luck.
>>>
>>>> Regards,
>>>> Lukasz
>>>>
>>>>
>>>>
>>>>
>>>> On 9/13/2010 6:58 PM, Laurence Marks wrote:
>>>>> -noHinv (not -nohns, they are VERY different)!
>>>>>
>>>>> A SIGSEV is a moderately serious problem, and might be in the
>>>>> executables you are using -- I don't know and I believe Peter
>>>>> Blaha is
>>>>> at a conference. I would strongly suggest getting help with the
>>>>> compilation, it is not that hard and I think you have some people at
>>>>> Davis who know what they are doing.
>>>>>
>>>>> On Mon, Sep 13, 2010 at 11:53 AM, Lukasz Plucinski
>>>>> <pluto at physics.ucdavis.edu> wrote:
>>>>>> Dear Laurence,
>>>>>>
>>>>>> Thank you for your support.
>>>>>>
>>>>>> Before starting another test I always delete all files in the "case"
>>>>>> directory, leaving only the case.struct file there.
>>>>>>
>>>>>> I would really like to avoid compiling the program and I try to use
>>>>>> executables which are also available. I am not really interested in
>>>>>> optimized performance of the system, and my 20ML slab should
>>>>>> calculate
>>>>>> within several hours on my machine if all works fine. I am using
>>>>>> Fedora
>>>>>> Linux, and Wien2k_08 compiled executables were working fine on this
>>>>>> system.
>>>>>>
>>>>>> But maybe compiling will be mandatory at the end, which for me
>>>>>> probably
>>>>>> means that I will have to get some support from the IT group in our
>>>>>> institute. But before I start organizing this I would like to
>>>>>> further
>>>>>> explore the option with compiled executables :)
>>>>>>
>>>>>> At the moment the problem seems to be lapw2c (bulk Au
>>>>>> calculation, which
>>>>>> works, does not use the -c complex option). The history of my
>>>>>> last try
>>>>>> with
>>>>>> -it and -nohns (as you suggested) options is below. Here is the
>>>>>> case.dayfile:
>>>>>>
>>>>>> Calculating Au20_ver2 in /local/WORK/Au20_ver2
>>>>>> on iff187 with PID 3798
>>>>>> using WIEN2k_10.1 (Release 7/6/2010) in /local/WIEN
>>>>>>
>>>>>> start (Mon Sep 13 18:20:57 CEST 2010) with lapw0 (40/99 to go)
>>>>>>
>>>>>> cycle 1 (Mon Sep 13 18:20:58 CEST 2010) (40/99 to go)
>>>>>>
>>>>>>> lapw0 (18:20:58) 82.578u 1.729s 1:25.89 98.1% 0+0k 0+16856io
>>>>>>> 0pf+0w
>>>>>> moving Au20_ver2.vectorup to Au20_ver2.vectorup.old
>>>>>> moving Au20_ver2.vectordn to Au20_ver2.vectordn.old
>>>>>>> lapw1 -it -c -up -nohns (18:22:24) 115.475u 4.607s 2:05.42 95.7%
>>>>>>> 0+0k 0+156080io 0pf+0w
>>>>>>> lapw1 -it -c -dn -nohns (18:24:29) 96.951u 3.882s 1:42.15 98.7%
>>>>>>> 0+0k
>>>>>>> 0+153000io 0pf+0w
>>>>>>> lapw2 -c -up (18:26:11) 0.274u 0.108s 0:00.38 97.3% 0+0k
>>>>>>> 0+1848io 0pf+0w
>>>>>> error: command /local/WIEN/lapw2c uplapw2.def failed
>>>>>>
>>>>>>> stop error
>>>>>>
>>>>>> and the STDOUT:
>>>>>>
>>>>>> File: STDOUT Line 1 Col 0 144 bytes
>>>>>> 100%
>>>>>> LAPW0 END
>>>>>> LAPW1 END
>>>>>> LAPW1 END
>>>>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>>>>>
>>>>>> Stack trace terminated abnormally.
>>>>>>
>>>>>>> stop error
>>>>>> Regards,
>>>>>> Lukasz
>>>>>>
>>>>>>
>>>>>>
>>>>>> On 9/13/2010 5:48 PM, Laurence Marks wrote:
>>>>>>> 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
>>>>>>>>>>
>>>>>>>> _______________________________________________
>>>>>>>> Wien mailing list
>>>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>>>>
>>>>>> _______________________________________________
>>>>>> Wien mailing list
>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>>
>>>>>
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>>>> Wien mailing list
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>>>
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>>
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