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- From: eibl@ill.fr
- To: forum@abinit.org
- Subject: Re: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5.
- Date: Mon, 13 Mar 2006 11:12:30 +0100
Good Morning!
Thank you very much for your advices Xavier and Pierre-Matthieu. I have
incorporated them into new Simulations and want to give you a short summary
of the results.
Pierre-Matthieu suggested to change the mixing scheme, increasing the number
of kpoints and use the the iprcell option with value 44.
The simulation was aimed at optimizing the cell volume (optcell 1) and
reached the dilatmx limit of 2.0 at the end of the 7th Broyden step after
jumping wildly through the energy surface. ecut was 15.
[PMA]
Xavier suggested increasing the energy cutoff or using the abinit PAW
functionality.
Using these tip I started a optcell 1 simulation with an ecut of 30.
The simulation is keeping the cell volume close to the original values,
though it jumps through the energy surface back and forth, too. The maximum
forces are high.
[XG]
In the meantime one geometry optimisation with an ecut of 8 has converged
with maximum forces <10exp-5
I will include data of the new attempts.
[PMA]
________________________________________________________________________________
optcell 1
ionmov 2
ntime 180
dilatmx 2.
ecutsm 0.5
iscf 5
iprcell 44
acell 5.43000000000000 14.77400000000000 5.60300000000000 angstroms
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
#Definition of atomic types
ntypat 3
znucl 8 20 26
#Definition of the atoms
natom 36
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3
xred
0.23718000000000 0.01582000000000 0.26282000000000
0.26282000000000 0.98418000000000 0.76282000000000
0.76282000000000 0.51582000000000 0.73718000000000
0.73718000000000 0.48418000000000 0.23718000000000
0.76282000000000 0.98418000000000 0.73718000000000
0.73718000000000 0.01582000000000 0.23718000000000
0.23718000000000 0.48418000000000 0.26282000000000
0.26282000000000 0.51582000000000 0.76282000000000
0.02438000000000 0.14062000000000 0.92738000000000
0.47562000000000 0.85938000000000 0.42738000000000
0.97562000000000 0.64062000000000 0.07262000000000
0.52438000000000 0.35938000000000 0.57262000000000
0.97562000000000 0.85938000000000 0.07262000000000
0.52438000000000 0.14062000000000 0.57262000000000
0.02438000000000 0.35938000000000 0.92738000000000
0.47562000000000 0.64062000000000 0.42738000000000
0.09769000000000 0.25000000000000 0.37463000000000
0.40231000000000 0.75000000000000 0.87463000000000
0.90231000000000 0.75000000000000 0.62537000000000
0.59769000000000 0.25000000000000 0.12537000000000
0.98092000000000 0.10790000000000 0.52300000000000
0.51908000000000 0.89210000000000 0.02300000000000
0.01908000000000 0.60790000000000 0.47700000000000
0.48092000000000 0.39210000000000 0.97700000000000
0.01908000000000 0.89210000000000 0.47700000000000
0.48092000000000 0.10790000000000 0.97700000000000
0.98092000000000 0.39210000000000 0.52300000000000
0.51908000000000 0.60790000000000 0.02300000000000
0.50000000000000 0.00000000000000 0.50000000000000
0.00000000000000 0.00000000000000 0.00000000000000
0.50000000000000 0.50000000000000 0.50000000000000
0.00000000000000 0.50000000000000 0.00000000000000
0.44594000000000 0.25000000000000 0.43383000000000
0.05406000000000 0.75000000000000 0.93383000000000
0.55406000000000 0.75000000000000 0.56617000000000
0.94594000000000 0.25000000000000 0.06617000000000
#Definition of the planewaves basis set
ecut 15.0
#Definition of the k-point grid
kptopt 1
ngkpt 2 1 2
nshiftk 1
shiftk 0.0 0.0 0.5
nstep 20
tolmxf 5.0d-5
toldff 5.0d-6
diemac 20
strprecon 0.1
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9.302E-01
ETOT 8 -461.80286666534 1.332E+00 1.380E-02 1.374E+05 3.649E-01
5.686E-01
ETOT 9 -463.55029649970 -1.747E+00 2.927E-03 1.197E+05 8.390E-01
1.311E+00
ETOT 10 -462.83848321955 7.118E-01 2.091E-03 1.216E+05 3.024E-01
1.008E+00
ETOT 11 -468.55637236543 -5.718E+00 1.564E-02 1.390E+05 8.776E-01
1.429E+00
ETOT 12 -470.29622859342 -1.740E+00 1.510E-02 1.097E+05 3.855E-01
1.160E+00
ETOT 13 -468.19158230541 2.105E+00 3.441E-02 1.590E+05 3.037E-01
1.463E+00
ETOT 14 -469.87065698992 -1.679E+00 4.064E-03 1.183E+05 2.559E-01
1.208E+00
ETOT 15 -465.86707610242 4.004E+00 1.424E-02 2.340E+05 5.431E-01
1.751E+00
ETOT 16 -468.93186939708 -3.065E+00 4.491E-03 1.508E+05 3.892E-01
1.362E+00
ETOT 17 -458.92792155053 1.000E+01 2.841E-02 3.974E+05 8.303E-01
2.192E+00
ETOT 18 -468.20620767441 -9.278E+00 1.229E-02 1.803E+05 6.587E-01
1.533E+00
ETOT 19 -469.37587137570 -1.170E+00 4.797E-03 1.374E+05 2.406E-01
1.293E+00
ETOT 20 -470.46227462515 -1.086E+00 4.104E-03 9.907E+04 2.361E-01
1.057E+00
________________________________________________________________________________
[XG]
_______________________________________________________________________________
optcell 1
ionmov 2
ntime 180
dilatmx 2.
ecutsm 0.5
iscf 3
acell 5.43000000000000 14.77400000000000 5.60300000000000 angstroms
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
#Definition of atomic types
ntypat 3
znucl 8 20 26
#Definition of the atoms
natom 36
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3
xred
0.23718000000000 0.01582000000000 0.26282000000000
0.26282000000000 0.98418000000000 0.76282000000000
0.76282000000000 0.51582000000000 0.73718000000000
0.73718000000000 0.48418000000000 0.23718000000000
0.76282000000000 0.98418000000000 0.73718000000000
0.73718000000000 0.01582000000000 0.23718000000000
0.23718000000000 0.48418000000000 0.26282000000000
0.26282000000000 0.51582000000000 0.76282000000000
0.02438000000000 0.14062000000000 0.92738000000000
0.47562000000000 0.85938000000000 0.42738000000000
0.97562000000000 0.64062000000000 0.07262000000000
0.52438000000000 0.35938000000000 0.57262000000000
0.97562000000000 0.85938000000000 0.07262000000000
0.52438000000000 0.14062000000000 0.57262000000000
0.02438000000000 0.35938000000000 0.92738000000000
0.47562000000000 0.64062000000000 0.42738000000000
0.09769000000000 0.25000000000000 0.37463000000000
0.40231000000000 0.75000000000000 0.87463000000000
0.90231000000000 0.75000000000000 0.62537000000000
0.59769000000000 0.25000000000000 0.12537000000000
0.98092000000000 0.10790000000000 0.52300000000000
0.51908000000000 0.89210000000000 0.02300000000000
0.01908000000000 0.60790000000000 0.47700000000000
0.48092000000000 0.39210000000000 0.97700000000000
0.01908000000000 0.89210000000000 0.47700000000000
0.48092000000000 0.10790000000000 0.97700000000000
0.98092000000000 0.39210000000000 0.52300000000000
0.51908000000000 0.60790000000000 0.02300000000000
0.50000000000000 0.00000000000000 0.50000000000000
0.00000000000000 0.00000000000000 0.00000000000000
0.50000000000000 0.50000000000000 0.50000000000000
0.00000000000000 0.50000000000000 0.00000000000000
0.44594000000000 0.25000000000000 0.43383000000000
0.05406000000000 0.75000000000000 0.93383000000000
0.55406000000000 0.75000000000000 0.56617000000000
0.94594000000000 0.25000000000000 0.06617000000000
#Definition of the planewaves basis set
ecut 30.0
#Definition of the k-point grid
kptopt 1
ngkpt 2 1 2
nshiftk 1
shiftk 0.0 0.0 0.5
#Definition of the SCF Procedure
nstep 20
tolmxf 5.0d-5
toldff 5.0d-6
diemac 20
strprecon 0.1
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
-
ETOT 1 -458.51791999062 -4.585E+02 1.175E+00 1.601E+05 4.457E-01
4.457E-01
ETOT 2 -480.11436671954 -2.160E+01 1.229E+00 2.594E+05 7.642E-01
3.185E-01
ETOT 3 -486.59770701976 -6.483E+00 3.924E-01 1.167E+05 2.189E-01
2.810E-01
ETOT 4 -486.55029327490 4.741E-02 3.340E-01 7.532E+04 5.253E-01
2.902E-01
ETOT 5 -487.37087950994 -8.206E-01 1.044E-01 1.601E+05 1.087E+00
7.965E-01
ETOT 6 -489.33005997060 -1.959E+00 2.012E-01 3.992E+04 1.216E+00
4.191E-01
ETOT 7 -488.76571634177 5.643E-01 1.279E-02 8.719E+04 9.852E-01
5.661E-01
ETOT 8 -490.06466336539 -1.299E+00 6.148E-02 1.359E+04 3.609E-01
2.052E-01
ETOT 9 -486.14620946104 3.918E+00 4.377E-02 3.227E+05 1.299E+00
1.094E+00
ETOT 10 -490.34516027827 -4.199E+00 2.435E-02 1.188E+02 1.085E+00
1.541E-02
ETOT 11 -490.35192626268 -6.766E-03 7.680E-03 6.100E+03 1.522E-01
1.432E-01
ETOT 12 -490.40281894898 -5.089E-02 5.954E-03 5.827E+03 2.527E-02
1.375E-01
ETOT 13 -484.49387418088 5.909E+00 1.654E-02 4.852E+05 1.500E+00
1.363E+00
ETOT 14 -490.51178942629 -6.018E+00 3.342E-03 4.975E+02 1.333E+00
2.920E-02
ETOT 15 -490.46889741285 4.289E-02 1.222E-02 2.859E+03 8.870E-02
5.950E-02
ETOT 16 -490.54668308554 -7.779E-02 3.851E-03 3.468E+03 5.123E-02
1.081E-01
ETOT 17 -485.24905543540 5.298E+00 1.654E-02 4.287E+05 1.397E+00
1.289E+00
ETOT 18 -490.60476638128 -5.356E+00 6.202E-03 1.329E+02 1.283E+00
1.421E-02
ETOT 19 -490.56960385773 3.516E-02 8.219E-03 2.711E+03 8.103E-02
7.489E-02
ETOT 20 -490.62814957984 -5.855E-02 2.079E-03 5.875E+02 4.228E-02
4.184E-02
ETOT 1 -489.68350338628 -4.897E+02 2.926E-02 1.036E+05 7.505E-01
7.831E-01
ETOT 2 -475.34835273699 1.434E+01 8.744E-02 1.272E+06 3.159E+00
2.376E+00
ETOT 3 -490.40683767150 -1.506E+01 1.229E-02 5.546E+03 2.229E+00
1.471E-01
ETOT 4 -490.19600967334 2.108E-01 1.802E-02 1.615E+04 3.510E-01
2.039E-01
ETOT 5 -490.51981364055 -3.238E-01 7.159E-03 1.172E+04 5.200E-02
1.978E-01
ETOT 6 -483.31223794897 7.208E+00 2.917E-03 6.199E+05 1.789E+00
1.591E+00
ETOT 7 -490.55247137653 -7.240E+00 7.033E-03 7.390E+03 1.748E+00
1.563E-01
ETOT 8 -490.52271676729 2.975E-02 2.907E-03 1.090E+04 2.579E-02
1.821E-01
ETOT 9 -483.69444132811 6.828E+00 2.408E-03 5.747E+05 1.710E+00
1.527E+00
ETOT 10 -490.55595746674 -6.862E+00 4.017E-03 2.502E+03 1.566E+00
3.826E-02
ETOT 11 -490.03230352473 5.237E-01 3.501E-03 3.628E+04 2.916E-01
3.298E-01
ETOT 12 -485.68361975805 4.349E+00 1.677E-03 4.053E+05 1.604E+00
1.274E+00
ETOT 13 -489.31467373669 -3.631E+00 4.045E-03 2.857E+04 1.371E+00
9.645E-02
ETOT 14 -486.05219852188 3.262E+00 3.022E-02 2.509E+05 8.271E-01
9.235E-01
ETOT 15 -482.14513061571 3.907E+00 3.743E-02 6.327E+05 2.491E+00
1.567E+00
ETOT 16 -483.83245561874 -1.687E+00 4.825E-02 1.390E+05 1.627E+00
2.201E-01
ETOT 17 -479.18129307978 4.651E+00 1.310E-01 7.156E+05 1.646E+00
1.706E+00
ETOT 18 -481.28347023142 -2.102E+00 1.017E-01 5.694E+05 3.156E+00
1.451E+00
ETOT 19 -481.11306263660 1.704E-01 5.872E-02 1.968E+05 1.514E+00
2.393E-01
ETOT 20 -480.23205209649 8.810E-01 9.331E-02 6.777E+05 1.613E+00
1.677E+00
ETOT 1 -184.87027308755 -1.849E+02 1.163E+00 3.545E+07 1.421E+01
1.254E+01
ETOT 2 -397.93180606062 -2.131E+02 2.577E+00 7.540E+06 1.829E+01
5.757E+00
ETOT 3 -393.11098501470 4.821E+00 2.278E+00 7.264E+06 1.226E+00
5.892E+00
ETOT 4 -462.31796708258 -6.921E+01 2.919E+00 4.039E+05 7.233E+00
1.341E+00
ETOT 5 -445.03846003163 1.728E+01 2.489E+00 1.750E+06 1.455E+00
2.796E+00
ETOT 6 -443.31071759954 1.728E+00 6.056E-01 2.251E+06 5.343E-01
2.362E+00
ETOT 7 -456.98673275515 -1.368E+01 1.691E+00 1.446E+06 4.428E+00
2.066E+00
ETOT 8 -464.07778187383 -7.091E+00 4.351E-01 9.697E+05 5.502E-01
1.516E+00
ETOT 9 -396.69998794014 6.738E+01 2.751E+00 2.698E+06 4.514E+00
2.998E+00
ETOT 10 -463.38500508107 -6.669E+01 1.135E+00 8.153E+05 1.154E+00
1.843E+00
ETOT 11 -453.78823082963 9.597E+00 1.513E+00 1.593E+06 4.255E+00
2.411E+00
ETOT 12 -464.80047435279 -1.101E+01 4.620E-01 6.893E+05 1.542E+00
1.108E+00
ETOT 13 -431.07112287661 3.373E+01 1.689E+00 1.417E+06 3.123E+00
2.253E+00
ETOT 14 -474.62328513106 -4.355E+01 6.759E-01 6.381E+05 7.152E-01
1.655E+00
ETOT 15 -455.49538083085 1.913E+01 1.034E+00 2.134E+06 4.771E+00
3.116E+00
ETOT 16 -469.23466538595 -1.374E+01 4.141E-01 1.123E+06 1.348E+00
1.768E+00
ETOT 17 -401.92041274069 6.731E+01 2.042E+00 4.193E+06 6.602E+00
4.834E+00
ETOT 18 -460.82764200802 -5.891E+01 5.223E-01 1.568E+06 2.284E+00
2.551E+00
ETOT 19 -443.50140064838 1.733E+01 1.793E+00 2.223E+06 5.763E+00
3.212E+00
ETOT 20 -457.60480578927 -1.410E+01 6.499E-01 1.907E+06 6.149E-01
2.597E+00
ETOT 1 -250.09453116807 -2.501E+02 5.242E+05 2.309E+07 1.401E+01
1.141E+01
ETOT 2 -403.17709055431 -1.531E+02 1.958E+04 6.530E+06 1.700E+01
5.584E+00
ETOT 3 -450.07301922102 -4.690E+01 2.629E+03 2.060E+06 3.215E+00
2.369E+00
ETOT 4 -335.35738631436 1.147E+02 9.196E+03 1.183E+07 1.044E+01
8.071E+00
ETOT 5 -418.40300988340 -8.305E+01 4.312E+02 4.844E+06 2.758E+00
5.314E+00
ETOT 6 -414.06100604835 4.342E+00 2.151E+02 5.817E+06 1.086E+01
5.546E+00
ETOT 7 -426.86762697518 -1.281E+01 1.486E+01 5.140E+06 1.373E+00
4.174E+00
ETOT 8 -398.08722918255 2.878E+01 6.778E+01 5.168E+06 9.958E+00
5.785E+00
ETOT 9 -458.10009091642 -6.001E+01 5.849E+00 1.913E+06 2.390E+00
3.395E+00
ETOT 10 -430.40900461920 2.769E+01 1.818E+00 4.529E+06 7.792E+00
4.397E+00
ETOT 11 -438.08828211370 -7.679E+00 4.903E-01 3.689E+06 4.942E-01
3.995E+00
ETOT 12 -361.47881431688 7.661E+01 1.239E+00 8.387E+06 1.146E+01
7.463E+00
ETOT 13 -415.44707077071 -5.397E+01 1.865E+00 5.195E+06 2.146E+00
5.317E+00
ETOT 14 -357.53482785436 5.791E+01 2.418E+00 1.017E+07 1.261E+01
7.297E+00
ETOT 15 -399.54004580420 -4.201E+01 1.210E+00 6.732E+06 1.323E+00
5.974E+00
ETOT 16 -395.70826970980 3.832E+00 2.385E+00 7.196E+06 1.237E+01
6.398E+00
ETOT 17 -415.02577854834 -1.932E+01 9.369E-01 5.673E+06 1.081E+00
5.317E+00
ETOT 18 -398.38507229863 1.664E+01 2.267E+00 6.721E+06 1.112E+01
5.803E+00
ETOT 19 -413.77588046627 -1.539E+01 7.215E-01 5.724E+06 1.133E+00
5.586E+00
ETOT 20 -372.40676922560 4.137E+01 3.318E+00 1.036E+07 1.339E+01
7.808E+00
ETOT 1 45.126835662107 4.513E+01 3.532E+00 8.370E+07 2.577E+01
1.796E+01
ETOT 2 -383.89080820286 -4.290E+02 2.412E+00 3.403E+06 1.819E+01
1.778E+00
ETOT 3 -448.49848379398 -6.461E+01 2.903E+00 5.250E+05 2.157E+00
1.261E+00
ETOT 4 -443.57463938831 4.924E+00 2.422E+00 9.704E+05 2.274E+00
1.013E+00
ETOT 5 -469.61281718726 -2.604E+01 7.807E-01 7.656E+05 8.871E-01
1.900E+00
ETOT 6 -432.08616801815 3.753E+01 2.584E+00 4.115E+06 5.650E+00
3.750E+00
ETOT 7 -456.22274989482 -2.414E+01 5.205E-01 1.607E+06 1.921E+00
1.829E+00
ETOT 8 -368.75759695575 8.747E+01 3.269E+00 4.642E+06 7.889E+00
6.061E+00
ETOT 9 -422.49998781886 -5.374E+01 1.078E+00 3.736E+06 1.509E+00
4.900E+00
ETOT 10 -419.45977586078 3.040E+00 1.836E+00 4.340E+06 9.036E+00
4.136E+00
ETOT 11 -432.13891025424 -1.268E+01 7.313E-01 3.712E+06 9.623E-01
3.174E+00
ETOT 12 -294.44548710122 1.377E+02 2.334E+00 1.311E+07 1.263E+01
9.456E+00
ETOT 13 -392.79078633950 -9.835E+01 1.098E+00 6.431E+06 3.388E+00
6.069E+00
ETOT 14 -356.99842697584 3.579E+01 2.238E+00 1.183E+07 1.321E+01
7.139E+00
ETOT 15 -401.90061051998 -4.490E+01 1.199E+00 6.671E+06 2.561E+00
4.578E+00
ETOT 16 -361.35954212859 4.054E+01 1.403E+00 8.503E+06 1.127E+01
6.694E+00
ETOT 17 -400.93301891022 -3.957E+01 9.978E-01 6.628E+06 1.403E+00
5.848E+00
ETOT 18 -407.48604439654 -6.553E+00 1.891E+00 6.501E+06 1.104E+01
5.197E+00
ETOT 19 -414.23691907276 -6.751E+00 5.679E-01 5.544E+06 9.792E-01
4.659E+00
ETOT 20 -381.56037260743 3.268E+01 3.051E+00 8.910E+06 1.135E+01
6.690E+00
ETOT 1 103.70526617547 1.037E+02 4.793E+06 9.094E+07 2.717E+01
2.048E+01
ETOT 2 -405.97310354393 -5.097E+02 5.371E+04 3.832E+06 2.549E+01
5.007E+00
ETOT 3 -441.22325154021 -3.525E+01 2.467E+04 2.134E+06 2.007E+00
3.089E+00
ETOT 4 -420.87719337501 2.035E+01 2.444E+04 4.450E+06 8.221E+00
5.132E+00
ETOT 5 -447.46782347851 -2.659E+01 9.191E+02 2.818E+06 1.238E+00
3.894E+00
ETOT 6 -413.85343467285 3.361E+01 1.429E+03 6.279E+06 9.638E+00
5.744E+00
ETOT 7 -420.89255103429 -7.039E+00 4.934E+01 5.022E+06 7.716E-01
4.972E+00
ETOT 8 -375.95584975942 4.494E+01 1.064E+02 7.865E+06 1.204E+01
7.072E+00
ETOT 9 -415.26647966851 -3.931E+01 6.454E+00 5.332E+06 1.973E+00
5.187E+00
ETOT 10 -378.14501688854 3.712E+01 7.180E+00 8.472E+06 1.217E+01
6.986E+00
ETOT 11 -407.43154207690 -2.929E+01 1.231E+00 6.161E+06 1.188E+00
5.798E+00
ETOT 12 -364.42684641630 4.300E+01 2.211E+00 1.064E+07 1.372E+01
7.926E+00
ETOT 13 -409.95190487276 -4.553E+01 1.031E+00 5.877E+06 2.631E+00
5.295E+00
ETOT 14 -351.48483865262 5.847E+01 3.041E+00 1.129E+07 1.314E+01
7.842E+00
ETOT 15 -400.18189409752 -4.870E+01 1.035E+00 7.071E+06 1.689E+00
6.154E+00
ETOT 16 -365.81544462454 3.437E+01 2.817E+00 1.097E+07 1.409E+01
7.937E+00
ETOT 17 -406.26408273703 -4.045E+01 7.825E-01 6.452E+06 2.446E+00
5.491E+00
ETOT 18 -364.35565967224 4.191E+01 2.984E+00 1.034E+07 1.291E+01
7.415E+00
ETOT 19 -404.33051861683 -3.997E+01 8.054E-01 6.761E+06 1.330E+00
6.085E+00
ETOT 20 -341.98628375012 6.234E+01 2.535E+00 1.362E+07 1.502E+01
8.936E+00
ETOT 1 125.96940678622 1.260E+02 2.609E+00 1.071E+08 2.882E+01
1.988E+01
ETOT 2 -357.05365946501 -4.830E+02 3.159E+00 7.283E+06 1.769E+01
2.478E+00
ETOT 3 -443.39170820124 -8.634E+01 2.506E+00 4.240E+05 2.639E+00
6.386E-01
ETOT 4 -426.25361200508 1.714E+01 3.156E+00 1.410E+06 1.024E+00
6.358E-01
ETOT 5 -449.65096861504 -2.340E+01 7.355E-01 1.496E+06 2.036E+00
2.087E+00
ETOT 6 -455.23142453754 -5.580E+00 2.326E+00 1.229E+06 3.521E+00
1.433E+00
ETOT 7 -477.42652959483 -2.220E+01 4.512E-01 3.385E+05 8.130E-01
8.701E-01
ETOT 8 -409.87495766137 6.755E+01 1.956E+00 4.002E+06 6.095E+00
5.225E+00
ETOT 9 -467.39615700597 -5.752E+01 6.137E-01 1.023E+06 2.938E+00
2.287E+00
ETOT 10 -472.32048042228 -4.924E+00 5.419E-01 4.113E+05 2.870E+00
5.837E-01
ETOT 11 -480.72129147934 -8.401E+00 4.768E-01 4.761E+05 9.191E-01
1.503E+00
ETOT 12 -458.75135461765 2.197E+01 4.414E-01 1.575E+06 4.626E+00
3.123E+00
ETOT 13 -484.84747635837 -2.610E+01 2.256E-01 1.876E+05 2.174E+00
9.496E-01
ETOT 14 -482.79336269046 2.054E+00 7.630E-02 3.422E+05 2.005E+00
1.055E+00
ETOT 15 -486.12481566827 -3.331E+00 7.056E-02 2.688E+05 1.036E-01
1.053E+00
ETOT 16 -454.64762153403 3.148E+01 3.487E-01 2.529E+06 4.637E+00
3.583E+00
ETOT 17 -484.85412050968 -3.021E+01 1.032E-01 2.281E+05 2.509E+00
1.074E+00
ETOT 18 -483.11469708555 1.739E+00 1.112E-01 2.070E+05 1.578E+00
5.045E-01
ETOT 19 -486.60584972688 -3.491E+00 1.697E-01 2.457E+05 6.285E-01
1.133E+00
ETOT 20 -465.92358505816 2.068E+01 1.211E-01 1.656E+06 4.084E+00
2.951E+00
ETOT 1 -248.38594941381 -2.484E+02 2.179E+00 3.121E+07 1.585E+01
1.290E+01
ETOT 2 -422.34703272439 -1.740E+02 1.615E+00 2.283E+06 1.515E+01
2.245E+00
ETOT 3 -404.54347888148 1.780E+01 2.752E+00 4.011E+06 2.579E+00
4.824E+00
ETOT 4 -471.96550366552 -6.742E+01 2.070E+00 3.431E+05 6.107E+00
1.283E+00
ETOT 5 -478.11446862676 -6.149E+00 7.964E-01 5.401E+05 3.422E-01
1.485E+00
ETOT 6 -487.45992902361 -9.345E+00 4.539E-01 5.364E+04 1.900E+00
4.147E-01
ETOT 7 -489.44017988209 -1.980E+00 1.727E-01 2.014E+04 5.744E-01
2.495E-01
- Re: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., eibl, 03/13/2006
- RE: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Stephane BECU, 03/13/2006
- Re: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Anglade Pierre-Matthieu, 03/13/2006
- Re: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Anglade Pierre-Matthieu, 03/13/2006
- <Possible follow-up(s)>
- FW: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Stephane BECU, 03/13/2006
- Re: FW: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., eibl, 03/15/2006
- Re: FW: Re: [abinit-forum] Convergence worse with higher cutoff on CaFeO2,5., Anglade Pierre-Matthieu, 03/15/2006
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