[Wien] non-rectangular cell
Mahbube Hortamani
hortaman at fhi-berlin.mpg.de
Fri Jun 18 11:13:35 CEST 2004
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-------------------------
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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
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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
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