No subject


Wed Jul 6 14:13:09 CEST 2005


structure file which I generated and the last file that was generated by Wien.
Unfortunately, *.scf_mini file is too big and I cannot send it with mail but If
you need  more detail I can give you any files which you want.
thanks in advance,
Mahbube.

best regards,
Mahbube.

Peter Blaha wrote:

> Is this the output of
>
> grep :ENE case.scf    or
>
> grep :ENE case.scf_mini  ????
>
> In the first case, this is ok, as explained before.
>
> However, in the latter, this is not ok, since during minimization of
> forces also the energy (as given in case.scf_mini) should become minimal.
>
> I just noticed: Your struct file is a CXZ monoclinic lattice.
>
> Are you aware of the famous "possible monoclinic CXZ bug" ???
> Have you checked your results ?
>
> Most likely you should do this in a P lattice (unfortunately with twice
> as many atoms...)
>
> > 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-------------------------
> >
> >
> >
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

--
---------------------------------------------------------------------------
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-------------------------


--------------7F266D471CC62D47B98BDF95
Content-Type: text/plain; charset=us-ascii;
 name="barrier_new_last.struct"
Content-Transfer-Encoding: 7bit
Content-Disposition: inline;
 filename="barrier_new_last.struct"

MnSi                                                                            
P                           17                    
             RELA
 43.936150 16.384381 29.308763153.434949 90.000000 90.000000
ATOM  -1: X=0.26653110 Y=0.01187610 Z=0.57996710
          MULT= 2          ISPLIT= 8
      -1: X=0.73346890 Y=0.98812390 Z=0.42003290
Mn         NPT=  781  R0=.000100000 RMT=   2.10000   Z:  25.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.27981720 Y=0.05695032 Z=0.16786459
          MULT= 2          ISPLIT= 8
      -2: X=0.72018280 Y=0.94304968 Z=0.83213541
Si1        NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.27559656 Y=0.05624723 Z=0.44785238
          MULT= 2          ISPLIT= 8
      -3: X=0.72440344 Y=0.94375277 Z=0.55214762
Si2        NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.28349656 Y=0.09287153 Z=0.77080354
          MULT= 2          ISPLIT= 8
      -4: X=0.71650344 Y=0.90712847 Z=0.22919646
Si3        NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.32757795 Y=0.06083637 Z=0.03151247
          MULT= 2          ISPLIT= 8
      -5: X=0.67242205 Y=0.93916363 Z=0.96848753
Si4        NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.35019234 Y=0.60512237 Z=0.24052236
          MULT= 2          ISPLIT= 8
      -6: X=0.64980766 Y=0.39487763 Z=0.75947764
Si5        NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.33829116 Y=0.54994826 Z=0.45861158
          MULT= 2          ISPLIT= 8
      -7: X=0.66170884 Y=0.45005174 Z=0.54138842
Si6        NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.34282316 Y=0.52308364 Z=0.70098924
          MULT= 2          ISPLIT= 8
      -8: X=0.65717684 Y=0.47691636 Z=0.29901076
Si7        NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.34583817 Y=0.57102253 Z=0.96719686
          MULT= 2          ISPLIT= 8
      -9: X=0.65416183 Y=0.42897747 Z=0.03280314
Si8        NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -10: X=0.40803876 Y=0.51891227 Z=0.06944611
          MULT= 2          ISPLIT= 8
     -10: X=0.59196124 Y=0.48108773 Z=0.93055389
Si9        NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -11: X=0.40779827 Y=0.52698240 Z=0.33177742
          MULT= 2          ISPLIT= 8
     -11: X=0.59220173 Y=0.47301760 Z=0.66822258
Si10       NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.40357627 Y=0.51581439 Z=0.56872972
          MULT= 2          ISPLIT= 8
     -12: X=0.59642373 Y=0.48418561 Z=0.43127028
Si11       NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.40911307 Y=0.50672156 Z=0.81525859
          MULT= 2          ISPLIT= 8
     -13: X=0.59088693 Y=0.49327844 Z=0.18474141
Si12       NPT=  781  R0=.000100000 RMT=   2.10000   Z:  14.00000
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:  14.00000
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:  14.00000
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:  14.00000
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:  14.00000
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

--------------7F266D471CC62D47B98BDF95
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Content-Transfer-Encoding: 7bit
Content-Disposition: inline;
 filename="barrier_new_first.struct"

MnSi                                                                           
P                           17                                                 
             RELA                                                              
 43.936150 16.384381 29.308763153.434949 90.000000 90.000000                   
ATOM  -1: X=0.26653110 Y=0.01187610 Z=0.57996710
          MULT= 2          ISPLIT= 8
      -1: X=0.73346890 Y=0.98812390 Z=0.42003290
Mn         NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 25.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.28287480 Y=0.05154440 Z=0.16690880
          MULT= 2          ISPLIT= 8
      -2: X=0.71712520 Y=0.94845560 Z=0.83309120
Si1        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.27594300 Y=0.04079120 Z=0.43969780
          MULT= 2          ISPLIT= 8
      -3: X=0.72405700 Y=0.95920880 Z=0.56030220
Si2        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.28721860 Y=0.06667010 Z=0.76051400
          MULT= 2          ISPLIT= 8
      -4: X=0.71278140 Y=0.93332990 Z=0.23948600
Si3        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.32600680 Y=0.02795170 Z=0.01497000
          MULT= 2          ISPLIT= 8
      -5: X=0.67399320 Y=0.97204830 Z=0.98503000
Si4        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.34689760 Y=0.56936880 Z=0.22113300
          MULT= 2          ISPLIT= 8
      -6: X=0.65310240 Y=0.43063120 Z=0.77886700
Si5        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.34203830 Y=0.54846710 Z=0.45729890
          MULT= 2          ISPLIT= 8
      -7: X=0.65796170 Y=0.45153290 Z=0.54270110
Si6        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.34482560 Y=0.49964220 Z=0.68665910
          MULT= 2          ISPLIT= 8
      -8: X=0.65517440 Y=0.50035780 Z=0.31334090
Si7        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.34532460 Y=0.55235730 Z=0.95729640
          MULT= 2          ISPLIT= 8
      -9: X=0.65467540 Y=0.44764270 Z=0.04270360
Si8        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -10: X=0.40730480 Y=0.51342500 Z=0.06696870
          MULT= 2          ISPLIT= 8
     -10: X=0.59269520 Y=0.48657500 Z=0.93303130
Si9        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -11: X=0.40844290 Y=0.52138880 Z=0.32446890
          MULT= 2          ISPLIT= 8
     -11: X=0.59155710 Y=0.47861120 Z=0.67553110
Si10       NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.40556860 Y=0.51150970 Z=0.56574630
          MULT= 2          ISPLIT= 8
     -12: X=0.59443140 Y=0.48849030 Z=0.43425370
Si11       NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.40931310 Y=0.50371310 Z=0.81353230
          MULT= 2          ISPLIT= 8
     -13: X=0.59068690 Y=0.49628690 Z=0.18646770
Si12       NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 14.0                   
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=0.00010000 RMT=    2.1000   Z: 14.0                   
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=0.00010000 RMT=    2.1000   Z: 14.0                   
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=0.00010000 RMT=    2.1000   Z: 14.0                   
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=0.00010000 RMT=    2.1000   Z: 14.0                   
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

--------------7F266D471CC62D47B98BDF95--




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