[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/
More information about the Wien
mailing list