[Wien] non-rectangular cell

Torsten Andersen thor at physik.uni-kl.de
Fri Jun 18 12:09:17 CEST 2004


Dear Mr. Hortamani,

this is not a problem! This is actually how it is supposed to work, 
since a self-consistent convergence has to fluctuate a bit in order to 
assure that you end up with a good solution.

If you have anything that converges monotonically, you should be 
suspicious about the result, since the chance that you and up in a local 
minimum in stead of the global one is nonzero.

Best regards,
Torsten Andersen.

Mahbube Hortamani wrote:
> Dear Wien2k users,
> I want to calculate the total energy of the relaxed system with non 
> rectangular cell (monoclinic).
> During the force minimization we have fluctuation in the total energy , 
> at the first energy goes down then rises up! The force and charge 
> density were converged very well.
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.781714    :DIS  :  
> CHARGE DISTANCE       0.0004508
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.806552    :DIS  :  
> CHARGE DISTANCE       0.0003372
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.825306    :DIS  :  
> CHARGE DISTANCE       0.0009501
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.827936    :DIS  :  
> CHARGE DISTANCE       0.0005407
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.830196    :DIS  :  
> CHARGE DISTANCE       0.0006952
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.829836    :DIS  :  
> CHARGE DISTANCE       0.0006057
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.827175    :DIS  :  
> CHARGE DISTANCE       0.0006018
> :ENE  : ********** TOTAL ENERGY IN Ry =       -23195.826570    :DIS  :  
> CHARGE DISTANCE       0.0004550
>  
> 
> I attached the first and last structure files with this mail.
> Does any body see this problem in monoclinic lattice?
> 
> Thank you for your attention,
> Mahbube.
>  
>  
>  
>  
> 
> -- 
> ---------------------------------------------------------------------------
> Mahbube Hortamani
> 
> Fritz-Haber-Institut
> der Max-Planck-Gesellschaft
> Abteilung Theorie
> Faradayweg 4-6
> D-14 195 Berlin-Dahlem / Germany
> 
> Phone  : ++49-30-8413 4820
> Fax    : ++49-30-8413 4701
> E-mail : hortaman at fhi-berlin.mpg.de
> ---------------------------------------------------------------------------
>     www: http://w3.rz-berlin.mpg.de/~hortaman/member/mahbube_h.html
> ------------------------------1-0.0735-11600-23.05-------------------------
>  
> 
> 
> ------------------------------------------------------------------------
> 
> MnSi                                                                           
> CXZ                         17                                                 
>              RELA                                                              
>  43.936150 16.384381 29.308763153.434949 90.000000 90.000000                   
> ATOM  -1: X=0.25406260 Y=0.05877280 Z=0.33000000
>           MULT= 2          ISPLIT= 8
>       -1: X=0.74593740 Y=0.94122720 Z=0.67000000
> Mn         NPT=  781  R0=0.00010000 RMT=   2.10000   Z:25.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.27936258 Y=0.04712439 Z=0.17589244
>           MULT= 2          ISPLIT= 8
>       -2: X=0.72063742 Y=0.95287561 Z=0.82410756
> Si1        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.28512812 Y=0.07973356 Z=0.48557564
>           MULT= 2          ISPLIT= 8
>       -3: X=0.71487188 Y=0.92026644 Z=0.51442436
> Si2        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.32690109 Y=0.04083424 Z=0.76856381
>           MULT= 2          ISPLIT= 8
>       -4: X=0.67309891 Y=0.95916576 Z=0.23143619
> Si3        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -5: X=0.28293024 Y=0.05230518 Z=0.91430947
>           MULT= 2          ISPLIT= 8
>       -5: X=0.71706976 Y=0.94769482 Z=0.08569053
> Si4        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -6: X=0.34033117 Y=0.54715711 Z=0.20491846
>           MULT= 2          ISPLIT= 8
>       -6: X=0.65966883 Y=0.45284289 Z=0.79508154
> Si5        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -7: X=0.34407197 Y=0.50638574 Z=0.43877333
>           MULT= 2          ISPLIT= 8
>       -7: X=0.65592803 Y=0.49361426 Z=0.56122667
> Si6        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -8: X=0.34638941 Y=0.57591792 Z=0.72279695
>           MULT= 2          ISPLIT= 8
>       -8: X=0.65361059 Y=0.42408208 Z=0.27720305
> Si7        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -9: X=0.34872280 Y=0.59069053 Z=0.98449436
>           MULT= 2          ISPLIT= 8
>       -9: X=0.65127720 Y=0.40930947 Z=0.01550564
> Si8        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.40810735 Y=0.52203382 Z=0.07588205
>           MULT= 2          ISPLIT= 8
>      -10: X=0.59189265 Y=0.47796618 Z=0.92411795
> Si9        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.40429355 Y=0.50947304 Z=0.31234446
>           MULT= 2          ISPLIT= 8
>      -11: X=0.59570645 Y=0.49052696 Z=0.68765554
> Si10       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.40813351 Y=0.50606856 Z=0.56416602
>           MULT= 2          ISPLIT= 8
>      -12: X=0.59186649 Y=0.49393144 Z=0.43583398
> Si11       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -13: X=0.40859981 Y=0.52261821 Z=0.82298464
>           MULT= 2          ISPLIT= 8
>      -13: X=0.59140019 Y=0.47738179 Z=0.17701536
> Si12       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -14: X=0.47051910 Y=0.00000000 Z=0.06250000
>           MULT= 2          ISPLIT= 8
>      -14: X=0.52948090 Y=0.00000000 Z=0.93750000
> Si13       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -15: X=0.47051910 Y=0.00000000 Z=0.31250000
>           MULT= 2          ISPLIT= 8
>      -15: X=0.52948090 Y=0.00000000 Z=0.68750000
> Si14       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -16: X=0.47051910 Y=0.00000000 Z=0.56250000
>           MULT= 2          ISPLIT= 8
>      -16: X=0.52948090 Y=0.00000000 Z=0.43750000
> Si15       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -17: X=0.47051910 Y=0.00000000 Z=0.81250000
>           MULT= 2          ISPLIT= 8
>      -17: X=0.52948090 Y=0.00000000 Z=0.18750000
> Si16       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    2      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>        1
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        2
> 
> 
> ------------------------------------------------------------------------
> 
> MnSi                                                                            
> P                           17                    
>              RELA
>  43.936150 16.384381 29.308763153.434949 90.000000 90.000000
> ATOM  -1: X=0.25406260 Y=0.05877280 Z=0.33000000
>           MULT= 2          ISPLIT= 8
>       -1: X=0.74593740 Y=0.94122720 Z=0.67000000
> Mn         NPT=  781  R0=0.00010000 RMT=   2.10000   Z:25.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.27936258 Y=0.04712439 Z=0.17589244
>           MULT= 2          ISPLIT= 8
>       -2: X=0.72063742 Y=0.95287561 Z=0.82410756
> Si1        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.28512812 Y=0.07973356 Z=0.48557564
>           MULT= 2          ISPLIT= 8
>       -3: X=0.71487188 Y=0.92026644 Z=0.51442436
> Si2        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.32690109 Y=0.04083424 Z=0.76856381
>           MULT= 2          ISPLIT= 8
>       -4: X=0.67309891 Y=0.95916576 Z=0.23143619
> Si3        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -5: X=0.28293024 Y=0.05230518 Z=0.91430947
>           MULT= 2          ISPLIT= 8
>       -5: X=0.71706976 Y=0.94769482 Z=0.08569053
> Si4        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -6: X=0.34033117 Y=0.54715711 Z=0.20491846
>           MULT= 2          ISPLIT= 8
>       -6: X=0.65966883 Y=0.45284289 Z=0.79508154
> Si5        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -7: X=0.34407197 Y=0.50638574 Z=0.43877333
>           MULT= 2          ISPLIT= 8
>       -7: X=0.65592803 Y=0.49361426 Z=0.56122667
> Si6        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -8: X=0.34638941 Y=0.57591792 Z=0.72279695
>           MULT= 2          ISPLIT= 8
>       -8: X=0.65361059 Y=0.42408208 Z=0.27720305
> Si7        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -9: X=0.34872280 Y=0.59069053 Z=0.98449436
>           MULT= 2          ISPLIT= 8
>       -9: X=0.65127720 Y=0.40930947 Z=0.01550564
> Si8        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.40810735 Y=0.52203382 Z=0.07588205
>           MULT= 2          ISPLIT= 8
>      -10: X=0.59189265 Y=0.47796618 Z=0.92411795
> Si9        NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.40429355 Y=0.50947304 Z=0.31234446
>           MULT= 2          ISPLIT= 8
>      -11: X=0.59570645 Y=0.49052696 Z=0.68765554
> Si10       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.40813351 Y=0.50606856 Z=0.56416602
>           MULT= 2          ISPLIT= 8
>      -12: X=0.59186649 Y=0.49393144 Z=0.43583398
> Si11       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -13: X=0.40859981 Y=0.52261821 Z=0.82298464
>           MULT= 2          ISPLIT= 8
>      -13: X=0.59140019 Y=0.47738179 Z=0.17701536
> Si12       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -14: X=0.47051910 Y=0.00000000 Z=0.06250000
>           MULT= 2          ISPLIT= 8
>      -14: X=0.52948090 Y=0.00000000 Z=0.93750000
> Si13       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -15: X=0.47051910 Y=0.00000000 Z=0.31250000
>           MULT= 2          ISPLIT= 8
>      -15: X=0.52948090 Y=0.00000000 Z=0.68750000
> Si14       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -16: X=0.47051910 Y=0.00000000 Z=0.56250000
>           MULT= 2          ISPLIT= 8
>      -16: X=0.52948090 Y=0.00000000 Z=0.43750000
> Si15       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM -17: X=0.47051910 Y=0.00000000 Z=0.81250000
>           MULT= 2          ISPLIT= 8
>      -17: X=0.52948090 Y=0.00000000 Z=0.18750000
> Si16       NPT=  781  R0=.000100000 RMT=   2.10000   Z:14.00
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    2      NUMBER OF SYMMETRY OPERATIONS
> -1 0 00.00000000
>  0-1 00.00000000
>  0 0-10.00000000
>    1
>  1 0 00.00000000
>  0 1 00.00000000
>  0 0 10.00000000
>    2

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/




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