[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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>>>
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