No subject
Wed Jul 6 14:13:09 CEST 2005
First of all only an angle gamma (not alpha) is allowed.
Secondly, the calculations may simply be wrong because of the well known
CXZ bug with monoclinic angle.
Now if the problem comes from a rectangular P calculation, my next
suggestion was:
a) You did not converge with -fc (but -cc or -ec) and thus your forces
are not correct. Of course in such a case when you minimize the wrong
forces, E-tot will rise.
b) Forces can be "wrong", when R0 for a heavier element (Mn) is too large.
While the R0 for Si might be ok, for Mn it might be not.
c) Could it be that you have broken the symmetry by some wrong movements
of some atoms ? Also in such a case the forces might be wrong.
(I'm surprised that right at the beginning you have such a low symmetry. I
thought this is fcc-Si and one Mn is substituting one Si? It should not
have forces, but some higher symmetry???
d) Why would you fix both, Mn and some (distant) Si atoms ?
Please start over from an "ideal" structure with smaller R0. Just go on as
long E-tot decreases, but it is useless to continue for 20 or more
steps when E-tot rises.
> Force for first and last two iterations from *.scf_mini file
>
> :FGL001: 1.ATOM 24.059 -16.881 -4.469
> :FGL002: 2.ATOM -6.802 9.612 11.051
> :FGL003: 3.ATOM -4.368 3.764 4.618
> :FGL004: 4.ATOM -20.239 35.836 31.756
> :FGL005: 5.ATOM 3.157 13.709 12.698
> :FGL006: 6.ATOM 0.940 15.235 12.055
> :FGL007: 7.ATOM -12.235 15.651 12.699
> :FGL008: 8.ATOM -8.978 11.244 11.697
> :FGL009: 9.ATOM -3.306 12.310 8.888
> :FGL010: 10.ATOM 1.628 2.925 0.406
> :FGL011: 11.ATOM -4.995 13.456 18.024
> :FGL012: 12.ATOM -5.050 7.108 6.447
> :FGL013: 13.ATOM -1.347 -1.638 -1.134
> :FGL014: 14.ATOM -26.940 44.450 37.416
> :FGL015: 15.ATOM -35.284 47.530 38.351
> :FGL016: 16.ATOM -11.786 49.034 40.891
> :FGL017: 17.ATOM -40.286 43.123 33.653
>
>
> ********************************************************************************************
>
> :FGL001: 1.ATOM 24.123 -25.233 -18.147
> :FGL002: 2.ATOM -0.173 -0.104 -0.386
> :FGL003: 3.ATOM 0.268 1.231 1.113
> :FGL004: 4.ATOM 0.019 0.425 0.158
> :FGL005: 5.ATOM 0.241 1.509 1.160
> :FGL006: 6.ATOM 0.553 2.056 2.128
> :FGL007: 7.ATOM -0.231 -0.481 -0.416
> :FGL008: 8.ATOM 0.253 1.112 1.143
> :FGL009: 9.ATOM 0.212 0.789 1.032
> :FGL010: 10.ATOM 0.138 0.268 0.456
> :FGL011: 11.ATOM 0.046 -0.077 0.241
> :FGL012: 12.ATOM -0.034 0.100 0.040
> :FGL013: 13.ATOM 0.054 0.239 0.435
> :FGL014: 14.ATOM -26.826 46.568 42.144
> :FGL015: 15.ATOM -37.760 58.469 46.499
> :FGL016: 16.ATOM -14.238 57.585 50.945
> :FGL017: 17.ATOM -42.535 46.324 36.899
>
>
> **********************************************************************************************
>
> :FGL001: 1.ATOM 24.118 -25.266 -18.214
> :FGL002: 2.ATOM -0.154 -0.133 -0.394
> :FGL003: 3.ATOM 0.239 1.090 0.984
> :FGL004: 4.ATOM 0.026 0.395 0.156
> :FGL005: 5.ATOM 0.214 1.413 1.077
> :FGL006: 6.ATOM 0.485 1.857 1.915
> :FGL007: 7.ATOM -0.213 -0.425 -0.354
> :FGL008: 8.ATOM 0.240 1.045 1.081
> :FGL009: 9.ATOM 0.187 0.712 0.931
> :FGL010: 10.ATOM 0.124 0.197 0.376
> :FGL011: 11.ATOM 0.059 -0.077 0.226
> :FGL012: 12.ATOM -0.030 0.105 0.044
> :FGL013: 13.ATOM 0.039 0.202 0.389
> :FGL014: 14.ATOM -26.793 46.586 42.160
> :FGL015: 15.ATOM -37.740 58.490 46.507
> :FGL016: 16.ATOM -14.240 57.598 50.960
> :FGL017: 17.ATOM -42.525 46.336 36.912
>
> Please keep in your mind that the positions of first atom and last four atoms are
> fixed. here you can see *.inM file.
>
> NEWT 2.0 #(NOSE, NEWT, BFGS, MOLD, tolf (a4,f5.2))
> 0.0 0.0 0.0 0.0 # Atom1
> 0.5 0.5 0.5 0.5 # Atom2
> 0.5 0.5 0.5 0.5 # Atom3
> 0.5 0.5 0.5 0.5 # Atom4
> 0.5 0.5 0.5 0.5 # Atom5
> 0.5 0.5 0.5 0.5 # Atom6
> 0.5 0.5 0.5 0.5 # Atom7
> 0.5 0.5 0.5 0.5 # Atom8
> 0.5 0.5 0.5 0.5 # Atom9
> 0.5 0.5 0.5 0.5 # Atom10
> 0.5 0.5 0.5 0.5 # Atom11
> 0.5 0.5 0.5 0.5 # Atom12
> 0.5 0.5 0.5 0.5 # Atom13
> 0.0 0.0 0.0 0.0 # Atom14 (NOSE, MOLD:Masse, delta t, T, nose-frequency)
> 0.0 0.0 0.0 0.0 # Atom15 (NEWT: 1,2,3:delta, 4:eta(1=MOLD))
> 0.0 0.0 0.0 0.0 # Atom16 (BFGS, NEWT: [ 1 || 2 || 3 ] = 0 constraint)
> 0.0 0.0 0.0 0.0 # Atom17
>
> thank you for your attention,
> Mahbube.
>
> Peter Blaha wrote:
>
> I just noticed that your R0 for Mn is fairly large and not the WIEN2k
> default. maybe this results in wrong forces, where zero force does not
> correspond to E-min.
> Another point: Mn as 3d element should have a larger sphere than Si
> Just another silly check: Are you sure you converged with -fc and have the
> valence forces in case.scf_mini.
>
>
P.Blaha
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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/
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