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Re: [abinit-forum] Re: Re: Unable perform cell relaxation with PAW potentials

From: "Sergey Lisenkov" <proffess@yandex.ru>
To: forum@abinit.org
Subject: Re: [abinit-forum] Re: Re: Unable perform cell relaxation with PAW potentials
Date: Mon, 12 Sep 2005 22:31:53 +0400 (MSD)

Dear Marc,

Thank you very much for your suggestions. But, unfortunately, we cannot
avoid "ecutsm" which is needed for cell relaxation. When I put this value to
very small, after second ionic step the energy began fluctuate...

ETOT 1 -8.9324843563856 -8.932E+00 2.781E-02 2.377E+01 0.000E+00
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ETOT 2 -8.8982919944430 3.419E-02 1.044E-03 1.494E+00 0.000E+00
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ETOT 3 -8.8937763160942 4.516E-03 5.103E-04 1.430E-01 0.000E+00
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ETOT 4 -8.8931358619910 6.405E-04 1.233E-04 2.814E-03 0.000E+00
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ETOT 5 -8.8931430345542 -7.173E-06 5.068E-06 1.414E-04 0.000E+00
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ETOT 6 -8.8931430669830 -3.243E-08 5.973E-06 2.653E-06 0.000E+00
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ETOT 7 -8.8931430725476 -5.565E-09 3.577E-07 1.753E-07 0.000E+00
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ETOT 8 -8.8931430731516 -6.040E-10 4.466E-07 4.112E-09 0.000E+00
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ETOT 9 -8.8931430731437 7.878E-12 2.668E-08 7.160E-11 0.000E+00
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ETOT 10 -8.8931430731444 -7.248E-13 3.386E-08 8.077E-12 0.000E+00
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ETOT 3 -8.8933258892496 1.018E-06 2.057E-04 9.841E-05 1.536E-31
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ETOT 5 -8.8933250529147 1.057E-07 2.408E-04 3.767E-08 0.000E+00
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ETOT 6 -8.8933250455262 7.389E-09 2.409E-04 1.760E-09 0.000E+00
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ETOT 8 -8.8936583633360 -3.333E-04 6.484E-01 1.275E-04 0.000E+00
0.000E+00
ETOT 9 -8.8921207488617 1.538E-03 7.849E-02 1.089E-04 0.000E+00
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ETOT 19 -8.8927520090966 8.802E-04 3.699E-02 3.074E-05 0.000E+00
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ETOT 20 -8.8932614537580 -5.094E-04 1.956E-02 8.149E-07 0.000E+00
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ETOT 21 -8.8933293220451 -6.787E-05 1.054E-03 4.421E-07 0.000E+00
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ETOT 22 -8.8933286834869 6.386E-07 1.418E-03 1.785E-07 0.000E+00
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ETOT 23 -8.8933288868185 -2.033E-07 2.548E-04 9.100E-08 0.000E+00
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ETOT 24 -8.8935938294825 -2.649E-04 9.813E-02 2.671E-05 0.000E+00
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ETOT 25 -8.8929110225739 6.828E-04 4.503E-02 8.964E-06 0.000E+00
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ETOT 26 -8.8932957605493 -3.847E-04 9.270E-03 6.905E-08 0.000E+00
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ETOT 27 -8.8933221165623 -2.636E-05 9.610E-04 9.274E-08 0.000E+00
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ETOT 28 -8.8933212584112 8.582E-07 2.549E-04 2.716E-08 0.000E+00
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ETOT 29 -8.8933214956552 -2.372E-07 2.972E-04 1.085E-08 0.000E+00
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ETOT 30 -8.8933224691586 -9.735E-07 1.888E-04 3.275E-10 0.000E+00
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ETOT 32 -8.8931456580129 2.057E-04 6.716E-02 3.152E-06 0.000E+00
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ETOT 50 -8.8932765540880 4.477E-04 2.769E-02 2.673E-07 0.000E+00
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ETOT 51 -8.8933196532150 -4.310E-05 1.773E-03 4.544E-07 0.000E+00
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ETOT 52 -8.8933186844253 9.688E-07 1.843E-03 5.875E-08 0.000E+00
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ETOT 53 -8.8933181645817 5.198E-07 6.264E-04 1.555E-08 0.000E+00
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ETOT 54 -8.8933178042241 3.604E-07 2.834E-04 1.033E-09 0.000E+00
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ETOT 55 -8.8940637572804 -7.460E-04 2.589E-01 9.202E-05 0.000E+00
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ETOT 56 -8.8930202189546 1.044E-03 6.278E-02 1.305E-06 0.000E+00
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ETOT 57 -8.8933281676514 -3.079E-04 1.106E-03 1.146E-07 0.000E+00
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ETOT 58 -8.8933326380463 -4.470E-06 3.659E-04 1.899E-08 0.000E+00
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ETOT 59 -8.8933332027975 -5.648E-07 3.413E-04 1.280E-08 0.000E+00
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ETOT 60 -8.8937463129233 -4.131E-04 7.397E-02 2.681E-05 0.000E+00
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ETOT 61 -8.8932123202892 5.340E-04 2.583E-02 1.644E-07 0.000E+00
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ETOT 62 -8.8933299524905 -1.176E-04 7.534E-03 2.747E-08 0.000E+00
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ETOT 64 -8.8939641065730 -6.312E-04 4.296E-01 2.850E-05 0.000E+00
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ETOT 69 -8.8930237795556 1.241E-03 1.122E-01 2.360E-07 0.000E+00
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ETOT 70 -8.8933200808771 -2.963E-04 3.792E-03 4.279E-08 0.000E+00
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ETOT 71 -8.8933272324557 -7.152E-06 3.541E-04 1.656E-08 0.000E+00
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ETOT 72 -8.8937877701029 -4.605E-04 1.801E-03 1.029E-04 0.000E+00
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ETOT 73 -8.8930952357535 6.925E-04 3.465E-02 2.108E-06 0.000E+00
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ETOT 74 -8.8933211834931 -2.259E-04 1.192E-03 5.795E-08 0.000E+00
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ETOT 75 -8.8933299425740 -8.759E-06 2.614E-04 1.458E-08 0.000E+00
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ETOT 76 -8.8933301838242 -2.413E-07 3.334E-04 3.353E-08 0.000E+00
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ETOT 77 -8.8936023676762 -2.722E-04 1.107E-01 3.610E-05 0.000E+00
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ETOT 78 -8.8931073508301 4.950E-04 5.568E-02 1.830E-06 0.000E+00
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ETOT 79 -8.8933041263389 -1.968E-04 1.818E-03 3.293E-07 0.000E+00
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ETOT 80 -8.8933118495361 -7.723E-06 1.153E-02 7.388E-08 0.000E+00
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ETOT 81 -8.8933133318865 -1.482E-06 2.059E-04 4.153E-08 0.000E+00
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ETOT 83 -8.8932591487229 2.977E-04 4.125E-02 2.760E-06 0.000E+00
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ETOT 86 -8.8933217885859 6.707E-06 5.981E-04 8.692E-08 0.000E+00
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ETOT 87 -8.8942854213493 -9.636E-04 2.565E-01 5.454E-05 0.000E+00
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ETOT 88 -8.8932080564911 1.077E-03 4.637E-02 9.423E-07 0.000E+00
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ETOT 89 -8.8933323459845 -1.243E-04 2.319E-03 3.888E-08 0.000E+00
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ETOT 91 -8.8929288315578 4.668E-04 3.065E-02 7.182E-06 0.000E+00
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ETOT 92 -8.8933081298485 -3.793E-04 6.167E-03 2.064E-07 0.000E+00
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ETOT 94 -8.8933277724251 -9.547E-06 3.195E-04 7.888E-08 0.000E+00
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ETOT 95 -8.8936428581915 -3.151E-04 4.868E-02 6.321E-06 0.000E+00
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ETOT 96 -8.8932816701775 3.612E-04 3.713E-02 5.190E-07 0.000E+00
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ETOT 99 -8.8946973078699 -1.367E-03 6.704E-01 6.184E-05 0.000E+00
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ETOT100 -8.8930044721379 1.693E-03 9.460E-02 1.466E-06 0.000E+00
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ETOT 1 -8.8934791772799 -8.893E+00 4.395E-04 9.602E-02 0.000E+00
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ETOT 2 -8.9012335934357 -7.754E-03 1.291E-01 2.954E-02 3.094E-31
3.094E-31
ETOT 3 -8.9218040451241 -2.057E-02 4.607E+00 1.173E+00 3.094E-31
0.000E+00
ETOT 4 -8.9962029505682 -7.440E-02 2.708E+01 1.058E+03 3.094E-31
3.094E-31
ETOT 5 -9.0597342927799 -6.353E-02 9.878E+01 9.197E+04 1.031E-31
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ETOT 6 -9.4443722275413 -3.846E-01 5.092E+03 1.395E+05 2.579E-31
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ETOT 7 -10.285849922153 -8.415E-01 1.006E+05 1.173E+07 9.850E-30
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ETOT 8 -11.435141576016 -1.149E+00 6.164E+05 1.591E+09 1.683E-28
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ETOT 9 -11.868129166264 -4.330E-01 1.075E+06 2.089E+10 1.056E-28
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ETOT 10 -14.473753117808 -2.606E+00 8.158E+06 1.014E+12 1.637E-27
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ETOT 11 -960.89422284712 -9.464E+02 7.526E+10 2.821E+12 2.597E-24
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ETOT 12 -18.752067767116 9.421E+02 5.009E+07 1.314E+19 5.624E-23
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ETOT 13 -3.53688604700938E+15-3.537E+15 3.451E+14 1.583E+18 4.258E-20
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ETOT 14 -11.599014268118 3.537E+15 1.516E+00 8.503E+15 4.253E-20
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ETOT 15 -14208395588560. -1.421E+13 1.557E+12 7.404E+15 2.658E-21
2.658E-21
ETOT 16 -3056422399182.9 1.115E+13 4.584E+12 5.853E+15 2.658E-21
3.295E-26
ETOT 17 -3019714671280.1 3.671E+10 1.244E+16 2.710E+15 4.140E-26
3.887E-26
ETOT 18 -3.57733303585959E+41-3.577E+41 3.754E+82 2.073E+14 1.755E+07
1.755E+07
ETOT 19 -80500584918.033 3.577E+41 3.838E+15 6.195E+12 1.755E+07
4.225E-27
ETOT 20 -3045115813.3021 7.746E+10 7.178E+14 2.462E+11 4.225E-27
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ETOT 21 -7316734.8921911 3.038E+09 4.226E+12 8.048E+10 2.596E-24
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ETOT 22 -11296567.002027 -3.980E+06 2.386E+06 3.365E+14 1.330E-21
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ETOT 23 -343872857.66168 -3.326E+08 1.364E+09 1.169E+12 1.329E-21
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ETOT 24 -120283696.38191 2.236E+08 8.863E+11 5.359E+11 3.046E-22
8.306E-23
ETOT 25 -1154052.1542800 1.191E+08 5.230E+11 8.373E+13 8.393E-23
2.596E-24
ETOT 26 -7.40112664106342E+37-7.401E+37 7.399E+78 2.493E+10 8.572E+04
8.572E+04
ETOT 27 -5.08876283354190E+39-5.015E+39 2.841E+84 8.122E+16 2.666E+09
2.666E+09
ETOT 28 -1.58422531389098E+39 3.505E+39 3.167E+85 5.938E+21 2.737E+09
7.020E+07
ETOT 29 -1.78575997336715E+42-1.784E+42 1.197E+93 2.449E+22 3.680E+13
3.680E+13
ETOT 30 -2.04974526797723E+42-2.640E+41 8.534E+93 2.465E+22 4.255E+13
5.751E+12
ETOT 31 -3.45685040958650E+43-3.252E+43 1.840E+97 6.402E+26 1.395E+15
1.399E+15

Sergey

Unable perform cell relaxation with PAW potentials, Sergey Lisenkov, 09/09/2005
- <Possible follow-up(s)>
- Re: Unable perform cell relaxation with PAW potentials, paul . boulanger, 09/09/2005
  - Re: [abinit-forum] Re: Unable perform cell relaxation with PAW potentials, Sergey Lisenkov, 09/09/2005
- Re: Re: Unable perform cell relaxation with PAW potentials, marc . torrent, 09/12/2005
  - Re: [abinit-forum] Re: Re: Unable perform cell relaxation with PAW potentials, Sergey Lisenkov, 09/12/2005
- Re: Re: Re: Unable perform cell relaxation with PAW potentials, marc . torrent, 09/12/2005