The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Stefan,

Just to be sure ...
 With the kind of cut-off that you are using (8Ha/15Ha), do you use  
the PAW capability of ABINIT,
or do you rely on the norm-conserving pseudopotentials ?

In the latter case, no wonder that your calculation
fail. For Fe, you would need at least 30Ha (maybe more) with norm- 
conserving psps. It is likely that with such
a cut-off your material is metallic instead of insulating.

Xavier


On 07 Mar 2006, at 07:56, eibl@ill.fr wrote:

> Hello,
>
> I am new to abinit and the first problem after the tutorials I am  
> working on is a CaFeO2.5 Brownmillerite. I have already obtained  
> results from VASP calculations which was more or less straight  
> forward in both: cell optimisation and force calculations.
> Now I have been trying for 1 month to obtain good results from  
> abinit, too. But it looks like I cannot tune the parameters well  
> for the relaxation of the atoms.
> A very strange thing that I have encountered is that the  
> calculations seem to  converge well with an energy cutoff of 8 Ha,  
> but it seems like no minimum can be found with a cutoff of 15 Ha.
>
> Here is my input file for 8 Ha:
> ______________________________________________________________________ 
> _
> optcell 0
> 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
>
> ntypat 3
> znucl 8 20 26
> 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
>
> ecut 8.0
>
> 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
> ______________________________________________________________________
>
> with output like this:
>  ETOT  1  -420.69739015417    -4.207E+02 4.136E-01 5.618E+04  
> 7.424E-01 7.424E-01
>  ETOT  2  -433.56463743026    -1.287E+01 7.223E-02 8.128E+03  
> 9.002E-01 1.579E-01
>  ETOT  3  -435.49520120028    -1.931E+00 5.430E-02 1.462E+03  
> 1.062E-01 9.789E-02
>  ETOT  4  -435.72891246673    -2.337E-01 6.923E-03 1.844E+02  
> 1.075E-01 5.650E-02
>  ETOT  5  -435.76867493905    -3.976E-02 2.431E-02 1.866E+02  
> 1.195E-01 1.310E-01
>  ETOT  6  -435.80435386363    -3.568E-02 5.492E-03 1.972E+00  
> 6.463E-02 8.946E-02
>  ETOT  7  -435.81577976186    -1.143E-02 1.396E-02 6.492E+00  
> 1.151E-02 9.629E-02
>  ETOT  8  -435.82385817158    -8.078E-03 4.903E-03 1.928E+00  
> 9.142E-03 9.180E-02
>  ETOT  9  -435.82898923745    -5.131E-03 9.101E-03 6.657E-01  
> 8.373E-03 9.088E-02
>  ETOT 10  -435.83249747386    -3.508E-03 3.465E-03 4.883E-01  
> 6.947E-03 9.149E-02
>  ETOT 11  -435.83489826085    -2.401E-03 3.993E-03 4.923E-01  
> 4.165E-03 9.236E-02
>  ETOT 12  -435.83658072529    -1.682E-03 1.944E-03 7.646E-02  
> 2.861E-03 9.059E-02
>  ETOT 13  -435.83773336393    -1.153E-03 3.934E-03 2.052E-01  
> 2.300E-03 9.204E-02
>  ETOT 14  -435.83857553172    -8.422E-04 1.176E-03 8.053E-02  
> 1.872E-03 9.147E-02
>  ETOT 15  -435.83916319549    -5.877E-04 2.966E-03 3.343E-02  
> 1.843E-03 9.094E-02
>  ETOT 16  -435.83959505936    -4.319E-04 9.179E-04 1.735E-02  
> 1.752E-03 9.121E-02
>  ETOT 17  -435.83990676747    -3.117E-04 2.169E-03 2.361E-02  
> 1.047E-03 9.147E-02
>  ETOT 18  -435.84013935512    -2.326E-04 7.146E-04 3.710E-03  
> 7.879E-04 9.109E-02
>  ETOT 19  -435.84031111006    -1.718E-04 1.668E-03 8.492E-03  
> 6.748E-04 9.136E-02
>  ETOT 20  -435.84044305960    -1.319E-04 5.724E-04 3.483E-03  
> 6.149E-04 9.130E-02
>  ETOT  1  -430.01092576020    -4.300E+02 6.504E-03 9.855E+04 1.857E 
> +00 1.898E+00
>  ETOT  2  -429.67524871658     3.357E-01 3.033E-02 1.042E+05 3.727E 
> +00 1.828E+00
>  ETOT  3  -434.88989511203    -5.215E+00 3.613E-02 1.412E+04 1.265E 
> +00 5.637E-01
>  ETOT  4  -434.25077644799     6.391E-01 1.673E-02 2.554E+04 1.374E 
> +00 8.104E-01
>  ETOT  5  -435.68230893742    -1.432E+00 8.543E-03 3.689E+03  
> 4.610E-01 3.494E-01
>  ETOT  6  -435.81926854122    -1.370E-01 1.574E-03 1.368E+03  
> 5.107E-01 1.613E-01
>  ETOT  7  -435.91179532534    -9.253E-02 1.965E-03 9.436E+00  
> 2.016E-01 5.741E-02
>  ETOT  8  -435.91273160120    -9.363E-04 3.152E-04 2.661E+01  
> 2.450E-02 7.240E-02
>  ETOT  9  -435.91431239045    -1.581E-03 1.633E-03 1.044E+01  
> 4.263E-02 4.503E-02
>  ETOT 10  -435.91525928399    -9.469E-04 2.857E-04 2.679E-01  
> 1.961E-02 5.795E-02
>  ETOT 11  -435.91543583723    -1.766E-04 1.425E-03 9.843E-03  
> 2.722E-03 5.593E-02
>  ETOT 12  -435.91552149771    -8.566E-05 2.616E-04 8.521E-02  
> 1.597E-03 5.733E-02
>  ETOT 13  -435.91558675414    -6.526E-05 1.281E-03 1.655E-02  
> 8.154E-04 5.666E-02
>  ETOT 14  -435.91562146118    -3.471E-05 2.398E-04 2.988E-02  
> 3.547E-04 5.693E-02
>  ETOT 15  -435.91565047605    -2.901E-05 1.136E-03 1.797E-03  
> 8.132E-04 5.633E-02
>  ETOT 16  -435.91566642729    -1.595E-05 2.138E-04 2.048E-02  
> 7.591E-04 5.699E-02
>  ETOT 17  -435.91568009318    -1.367E-05 9.821E-04 1.689E-03  
> 5.455E-04 5.655E-02
>  ETOT 18  -435.91568824692    -8.154E-06 1.864E-04 3.534E-03  
> 1.631E-04 5.672E-02
>  ETOT 19  -435.91569478677    -6.540E-06 8.358E-04 3.447E-04  
> 3.325E-04 5.646E-02
>  ETOT 20  -435.91569903010    -4.243E-06 1.595E-04 2.519E-03  
> 3.138E-04 5.673E-02
>  ETOT  1  -403.50677839991    -4.035E+02 6.197E-02 5.490E+05 4.662E 
> +00 4.701E+00
>  ETOT  2  -422.64597027148    -1.914E+01 5.218E-01 2.021E+05 7.676E 
> +00 2.975E+00
>  ETOT  3  -433.84277078360    -1.120E+01 1.253E-01 2.677E+04 2.108E 
> +00 8.667E-01
>  ETOT  4  -433.25260829920     5.902E-01 5.371E-02 4.367E+04 1.933E 
> +00 1.066E+00
>  ETOT  5  -435.64098568197    -2.388E+00 7.644E-03 5.812E+03  
> 6.352E-01 4.307E-01
>  ETOT  6  -435.67704326239    -3.606E-02 9.633E-03 5.626E+03  
> 8.103E-01 3.796E-01
>  ETOT  7  -436.02113833046    -3.441E-01 2.547E-03 6.011E+00  
> 4.009E-01 3.432E-02
>  ETOT  8  -436.02210575676    -9.674E-04 1.640E-03 4.303E+01  
> 3.805E-02 5.939E-02
>  ETOT  9  -436.01379526057     8.310E-03 9.446E-04 1.980E+02  
> 1.036E-01 6.310E-02
>  ETOT 10  -436.02580751483    -1.201E-02 8.487E-04 1.679E+01  
> 8.912E-02 4.494E-02
>  ETOT 11  -436.02105782407     4.750E-03 6.044E-04 1.159E+02  
> 3.782E-02 8.276E-02
>  ETOT 12  -435.99511067823     2.595E-02 6.185E-04 5.002E+02  
> 1.724E-01 9.893E-02
>  ETOT 13  -436.02736526744    -3.225E-02 4.351E-04 6.156E+00  
> 1.158E-01 4.191E-02
>  ETOT 14  -436.02217383554     5.191E-03 3.848E-04 1.018E+02  
> 5.252E-02 7.867E-02
>  ETOT 15  -436.00509932317     1.707E-02 6.486E-04 3.490E+02  
> 1.469E-01 8.239E-02
>  ETOT 16  -436.02718383674    -2.208E-02 2.159E-04 8.032E+00  
> 9.948E-02 4.336E-02
>  ETOT 17  -436.02103103921     6.153E-03 2.467E-04 1.250E+02  
> 5.348E-02 8.477E-02
>  ETOT 18  -436.00160279730     1.943E-02 3.137E-04 4.019E+02  
> 1.608E-01 8.885E-02
>  ETOT 19  -436.02736300598    -2.576E-02 3.886E-04 7.278E+00  
> 1.040E-01 4.328E-02
>  ETOT 20  -436.02099156476     6.371E-03 9.812E-05 1.257E+02  
> 5.696E-02 8.496E-02
>  ETOT  1   234.38892331599     2.344E+02 9.359E+00 1.441E+07 4.330E 
> +01 4.333E+01
>  ETOT  2   23.891217924538    -2.105E+02 1.110E+00 5.742E+06 2.480E 
> +00 4.444E+01
>  ETOT  3  -42.122971239322    -6.601E+01 8.994E+00 9.149E+05 6.513E 
> +00 5.095E+01
>  ETOT  4  -143.89665395766    -1.018E+02 1.696E+00 8.818E+05 3.374E 
> +00 4.935E+01
>  ETOT  5  -210.32220382962    -6.643E+01 7.387E-01 5.612E+04 3.246E 
> +00 4.610E+01
>  ETOT  6  -222.81304654216    -1.249E+01 3.979E-01 2.215E+04  
> 8.077E-01 4.551E+01
>  ETOT  7  -226.27820659345    -3.465E+00 1.105E-01 1.368E+04  
> 4.044E-01 4.577E+01
>  ETOT  8  -227.78525002534    -1.507E+00 5.599E-02 7.982E+02  
> 3.317E-01 4.610E+01
>  ETOT  9  -228.22696420439    -4.417E-01 5.382E-02 2.683E+03  
> 2.015E-01 4.590E+01
>  ETOT 10  -228.53531354377    -3.083E-01 2.133E-02 1.270E+03  
> 4.360E-02 4.593E+01
>  ETOT 11  -228.68817892571    -1.529E-01 3.655E-02 5.115E+02  
> 1.042E-01 4.603E+01
>  ETOT 12  -228.79064264369    -1.025E-01 1.160E-02 4.419E+01  
> 6.097E-02 4.597E+01
>  ETOT 13  -228.84119630728    -5.055E-02 1.537E-02 1.418E+01  
> 2.454E-02 4.597E+01
>  ETOT 14  -228.87499962992    -3.380E-02 6.265E-03 4.818E+00  
> 8.123E-03 4.598E+01
>  ETOT 15  -228.89950012464    -2.450E-02 1.185E-02 7.326E+00  
> 1.559E-02 4.596E+01
>  ETOT 16  -228.91801818916    -1.852E-02 3.424E-03 5.924E+00  
> 2.760E-03 4.596E+01
>  ETOT 17  -228.93219786481    -1.418E-02 8.409E-03 1.354E+00  
> 9.236E-03 4.597E+01
>  ETOT 18  -228.94332690006    -1.113E-02 2.415E-03 1.886E+00  
> 9.811E-03 4.596E+01
>  ETOT 19  -228.95220626354    -8.879E-03 4.940E-03 2.664E+00  
> 3.342E-03 4.595E+01
>  ETOT 20  -228.95887054698    -6.664E-03 2.333E-03 1.416E+01  
> 5.734E-03 4.595E+01
>  ETOT  1   92.420392180647     9.242E+01 3.487E+00 9.657E+06 5.698E 
> +01 1.659E+01
>  ETOT  2  -312.18720591971    -4.046E+02 1.485E+00 1.790E+06 2.452E 
> +01 7.927E+00
>  ETOT  3  -418.70423663062    -1.065E+02 1.155E+00 1.056E+05 6.211E 
> +00 1.716E+00
>  ETOT  4  -424.06126413782    -5.357E+00 8.693E-01 1.412E+05 3.971E 
> +00 2.256E+00
>  ETOT  5  -431.20690940591    -7.146E+00 2.011E-01 7.494E+04  
> 8.265E-01 1.429E+00
>  ETOT  6  -432.74884650530    -1.542E+00 1.589E-01 4.296E+04 2.611E 
> +00 1.182E+00
>  ETOT  7  -435.82373175627    -3.075E+00 8.220E-03 4.351E+02 1.065E 
> +00 1.168E-01
>  ETOT  8  -435.90685916362    -8.313E-02 1.324E-02 7.193E+02  
> 2.529E-01 1.361E-01
>  ETOT  9  -435.98777839758    -8.092E-02 7.392E-03 7.446E+01  
> 1.981E-01 6.201E-02
>  ETOT 10  -436.01083253568    -2.305E-02 7.587E-03 1.115E+01  
> 6.043E-02 3.860E-02
>  ETOT 11  -436.02062386243    -9.791E-03 4.767E-03 4.125E+01  
> 4.848E-02 5.006E-02
>  ETOT 12  -436.03050207722    -9.878E-03 5.040E-03 8.637E-01  
> 3.797E-02 3.318E-02
>  ETOT 13  -436.03467490163    -4.173E-03 3.140E-03 3.889E+00  
> 1.531E-02 3.320E-02
>  ETOT 14  -436.03778117523    -3.106E-03 3.353E-03 1.734E+00  
> 4.051E-03 3.344E-02
>  ETOT 15  -436.03810978078    -3.286E-04 2.128E-03 2.584E+01  
> 3.227E-02 3.965E-02
>  ETOT 16  -436.03900065110    -8.909E-04 2.157E-03 3.113E+01  
> 5.406E-02 4.515E-02
>  ETOT 17  -436.04110005163    -2.099E-03 1.378E-03 1.369E+01  
> 4.693E-02 3.357E-02
>  ETOT 18  -436.04274711407    -1.647E-03 1.430E-03 9.989E-02  
> 2.026E-02 3.422E-02
>  ETOT 19  -436.04171231415     1.035E-03 8.877E-04 2.201E+01  
> 2.228E-02 4.076E-02
>  ETOT 20  -436.03026990626     1.144E-02 1.097E-03 1.910E+02  
> 4.599E-02 8.675E-02
>  ETOT  1  -433.79184088118    -4.338E+02 1.115E-03 3.689E+04 1.098E 
> +00 1.185E+00
>  ETOT  2  -433.17241950427     6.194E-01 1.112E-02 4.891E+04 2.534E 
> +00 1.350E+00
>  ETOT  3  -435.68690188876    -2.514E+00 1.681E-02 5.154E+03  
> 9.624E-01 3.873E-01
>  ETOT  4  -435.54708297756     1.398E-01 8.111E-03 7.752E+03  
> 8.422E-01 4.549E-01
>  ETOT  5  -436.02863524323    -4.816E-01 3.913E-03 2.754E+02  
> 3.690E-01 8.585E-02
>  ETOT  6  -436.04532302927    -1.669E-02 2.968E-04 5.748E+01  
> 1.212E-01 5.430E-02
>  ETOT  7  -436.05065772938    -5.335E-03 9.655E-04 4.789E+00  
> 4.401E-02 4.099E-02
>  ETOT  8  -436.05084699447    -1.893E-04 2.341E-04 9.275E+00  
> 2.855E-02 3.313E-02
>  ETOT  9  -436.05163986553    -7.929E-04 7.239E-04 4.455E-02  
> 1.574E-02 3.704E-02
>  ETOT 10  -436.05174979865    -1.099E-04 1.869E-04 2.492E-01  
> 2.886E-03 3.416E-02
>  ETOT 11  -436.05183881971    -8.902E-05 5.826E-04 2.895E-02  
> 2.383E-03 3.654E-02
>  ETOT 12  -436.05188034551    -4.153E-05 1.575E-04 6.835E-02  
> 1.665E-03 3.487E-02
>  ETOT 13  -436.05191457770    -3.423E-05 4.794E-04 1.803E-02  
> 1.461E-03 3.633E-02
>  ETOT 14  -436.05193403631    -1.946E-05 1.332E-04 6.360E-03  
> 1.008E-03 3.533E-02
>  ETOT 15  -436.05194768664    -1.365E-05 3.986E-04 3.958E-03  
> 1.094E-03 3.642E-02
>  ETOT 16  -436.05195674023    -9.054E-06 1.137E-04 5.118E-03  
> 6.073E-04 3.581E-02
>  ETOT 17  -436.05196329128    -6.551E-06 3.320E-04 3.650E-04  
> 4.867E-04 3.627E-02
>  ETOT 18  -436.05196747111    -4.180E-06 9.724E-05 4.420E-03  
> 4.616E-04 3.593E-02
>  ETOT 19  -436.05197073012    -3.259E-06 2.786E-04 2.847E-03  
> 2.819E-04 3.621E-02
>  ETOT 20  -436.05197281455    -2.084E-06 8.243E-05 2.308E-03  
> 4.935E-04 3.587E-02
>  ETOT  1  -435.97972246471    -4.360E+02 1.133E-04 8.621E+02  
> 2.062E-01 2.231E-01
>  ETOT  2  -436.01050587895    -3.078E-02 1.156E-04 8.578E+02  
> 2.594E-01 1.583E-01
>  ETOT  3  -436.04840731196    -3.790E-02 9.272E-04 3.465E+02  
> 2.653E-01 1.069E-01
>  ETOT  4  -436.07067338018    -2.227E-02 5.543E-05 2.406E+00  
> 1.065E-01 3.658E-02
>  ETOT  5  -436.07121285506    -5.395E-04 2.812E-04 2.213E-01  
> 1.922E-02 3.677E-02
>  ETOT  6  -436.07128790081    -7.505E-05 2.029E-05 1.325E-01  
> 7.071E-03 3.181E-02
>  ETOT  7  -436.07131936937    -3.147E-05 1.585E-04 1.943E-02  
> 2.923E-03 3.428E-02
>  ETOT  8  -436.07132219238    -2.823E-06 1.596E-05 6.195E-02  
> 1.848E-03 3.342E-02
>  ETOT  9  -436.07132941140    -7.219E-06 1.271E-04 6.119E-03  
> 1.608E-03 3.403E-02
>  ETOT 10  -436.07133128983    -1.878E-06 1.317E-05 6.503E-04  
> 3.663E-04 3.397E-02
>  ETOT 11  -436.07133192787    -6.380E-07 1.044E-04 3.305E-03  
> 2.961E-04 3.412E-02
>  ETOT 12  -436.07133265484    -7.270E-07 1.091E-05 2.127E-04  
> 2.580E-04 3.401E-02
>  ETOT 13  -436.07133292833    -2.735E-07 8.689E-05 4.230E-04  
> 1.650E-04 3.413E-02
>  ETOT 14  -436.07133313810    -2.098E-07 9.153E-06 6.268E-05  
> 1.386E-04 3.404E-02
>  ETOT 15  -436.07133325660    -1.185E-07 7.303E-05 1.056E-04  
> 8.852E-05 3.411E-02
>  ETOT 16  -436.07133334252    -8.592E-08 7.727E-06 5.390E-06  
> 5.623E-05 3.408E-02
>  ETOT 17  -436.07133339135    -4.883E-08 6.185E-05 5.408E-05  
> 4.240E-05 3.411E-02
>  ETOT 18  -436.07133343093    -3.959E-08 6.580E-06 1.045E-05  
> 2.601E-05 3.409E-02
>  ETOT 19  -436.07133345416    -2.323E-08 5.278E-05 1.624E-05  
> 2.537E-05 3.411E-02
>  ETOT 20  -436.07133347265    -1.849E-08 5.636E-06 9.778E-07  
> 2.411E-05 3.410E-02
>  ETOT  1  -427.95845890701    -4.280E+02 1.908E-02 7.302E+04 2.053E 
> +00 2.069E+00
>  ETOT  2  -435.42291435868    -7.464E+00 1.676E-02 4.373E+03 2.563E 
> +00 4.947E-01
>  ETOT  3  -436.10262586444    -6.797E-01 1.692E-02 1.621E+02  
> 5.007E-01 1.515E-01
>  ETOT  4  -436.12807006378    -2.544E-02 7.200E-04 1.372E+02  
> 1.394E-01 6.614E-02
>  ETOT  5  -436.13483441714    -6.764E-03 1.239E-03 1.362E+02  
> 1.331E-01 1.382E-01
>  ETOT  6  -436.14451083373    -9.676E-03 1.169E-04 7.484E+00  
> 5.508E-02 9.459E-02
>  ETOT  7  -436.14540321819    -8.924E-04 4.539E-04 1.530E+00  
> 7.586E-03 9.297E-02
>  ETOT  8  -436.14534568717     5.753E-05 7.746E-05 6.462E+00  
> 2.169E-02 7.486E-02
>  ETOT  9  -436.14591953367    -5.738E-04 2.800E-04 1.957E-02  
> 1.486E-02 8.617E-02
>  ETOT 10  -436.14598921750    -6.968E-05 4.913E-05 7.959E-02  
> 2.135E-03 8.456E-02
>  ETOT 11  -436.14603376850    -4.455E-05 1.762E-04 1.020E-01  
> 3.626E-03 8.749E-02
>  ETOT 12  -436.14606763080    -3.386E-05 3.537E-05 2.958E-03  
> 2.084E-03 8.556E-02
>  ETOT 13  -436.14608345449    -1.582E-05 1.138E-04 1.517E-02  
> 1.039E-03 8.659E-02
>  ETOT 14  -436.14609524258    -1.179E-05 2.610E-05 1.149E-03  
> 8.521E-04 8.574E-02
>  ETOT 15  -436.14610152853    -6.286E-06 7.554E-05 6.525E-03  
> 6.449E-04 8.631E-02
>  ETOT 16  -436.14610646732    -4.939E-06 1.994E-05 8.080E-04  
> 6.315E-04 8.574E-02
>  ETOT 17  -436.14610934794    -2.881E-06 5.302E-05 1.505E-03  
> 3.660E-04 8.610E-02
>  ETOT 18  -436.14611145823    -2.110E-06 1.554E-05 3.093E-04  
> 3.188E-04 8.578E-02
>  ETOT 19  -436.14611280172    -1.343E-06 4.153E-05 4.682E-04  
> 2.190E-04 8.600E-02
>  ETOT 20  -436.14611377594    -9.742E-07 1.234E-05 1.852E-04  
> 2.035E-04 8.579E-02
>  ETOT  1  -435.57519847079    -4.356E+02 1.275E-03 5.605E+03  
> 5.091E-01 5.186E-01
>  ETOT  2  -435.78545684542    -2.103E-01 1.221E-03 5.810E+03  
> 7.067E-01 4.169E-01
>  ETOT  3  -436.12997981802    -3.445E-01 3.496E-03 4.400E+02  
> 5.454E-01 1.382E-01
>  ETOT  4  -436.16100057815    -3.102E-02 1.991E-04 1.167E+01  
> 1.445E-01 2.854E-02
>  ETOT  5  -436.16253424404    -1.534E-03 1.946E-04 2.454E+00  
> 2.586E-02 4.900E-02
>  ETOT  6  -436.16287637852    -3.421E-04 2.267E-05 1.854E-01  
> 6.936E-03 4.400E-02
>  ETOT  7  -436.16292940665    -5.303E-05 3.789E-05 1.699E-01  
> 1.694E-03 4.475E-02
>  ETOT  8  -436.16295967821    -3.027E-05 1.104E-05 3.192E-02  
> 3.252E-03 4.223E-02
>  ETOT  9  -436.16296854106    -8.863E-06 2.235E-05 1.060E-01  
> 2.774E-03 4.433E-02
>  ETOT 10  -436.16297952040    -1.098E-05 8.339E-06 2.366E-02  
> 9.667E-04 4.366E-02
>  ETOT 11  -436.16298323371    -3.713E-06 1.800E-05 1.009E-02  
> 2.688E-04 4.355E-02
>  ETOT 12  -436.16298395754    -7.238E-07 6.613E-06 2.788E-02  
> 1.586E-03 4.240E-02
>  ETOT 13  -436.16298695814    -3.001E-06 1.295E-05 1.201E-03  
> 1.161E-03 4.324E-02
>  ETOT 14  -436.16298778861    -8.305E-07 6.033E-06 2.888E-05  
> 2.051E-04 4.310E-02
>  ETOT 15  -436.16298821831    -4.297E-07 9.612E-06 9.449E-04  
> 1.986E-04 4.325E-02
>  ETOT 16  -436.16298859671    -3.784E-07 5.573E-06 2.499E-04  
> 9.569E-05 4.318E-02
>  ETOT 17  -436.16298878760    -1.909E-07 7.558E-06 5.014E-04  
> 5.503E-05 4.323E-02
>  ETOT 18  -436.16298897280    -1.852E-07 5.219E-06 5.593E-05  
> 1.088E-04 4.314E-02
>  ETOT 19  -436.16298907809    -1.053E-07 5.804E-06 4.321E-05  
> 2.219E-05 4.315E-02
>  ETOT 20  -436.16298913895    -6.086E-08 4.931E-06 2.141E-04  
> 1.233E-04 4.307E-02
>  ETOT  1  -436.02556059194    -4.360E+02 1.217E-04 2.199E+03  
> 2.550E-01 2.562E-01
>  ETOT  2  -435.95104974667     7.451E-02 4.876E-04 3.458E+03  
> 5.998E-01 3.436E-01
>  ETOT  3  -436.16359970037    -2.125E-01 1.289E-03 1.066E+01  
> 3.508E-01 4.424E-02
>  ETOT  4  -436.16592864806    -2.329E-03 1.207E-04 5.068E+00  
> 4.210E-02 4.742E-02
>  ETOT  5  -436.16672131139    -7.927E-04 1.120E-04 8.667E-01  
> 1.522E-02 4.348E-02
>  ETOT  6  -436.16684890266    -1.276E-04 8.560E-06 2.124E-01  
> 6.716E-03 3.931E-02
>  ETOT  7  -436.16681788758     3.102E-05 4.070E-05 1.720E+00  
> 8.842E-03 4.506E-02
>  ETOT  8  -436.16691025697    -9.237E-05 3.602E-06 5.880E-01  
> 3.148E-03 4.301E-02
>  ETOT  9  -436.16694685255    -3.660E-05 9.497E-06 2.885E-02  
> 3.763E-03 4.016E-02
>  ETOT 10  -436.16695235161    -5.499E-06 2.690E-06 1.744E-02  
> 1.974E-03 3.994E-02
>  ETOT 11  -436.16695186251     4.891E-07 6.688E-06 6.389E-02  
> 2.082E-03 4.120E-02
>  ETOT 12  -436.16695685576    -4.993E-06 2.551E-06 8.201E-03  
> 9.432E-04 4.057E-02
>  ETOT 13  -436.16695781635    -9.606E-07 4.029E-06 1.392E-03  
> 2.910E-04 4.039E-02
>  ETOT 14  -436.16695811556    -2.992E-07 2.401E-06 2.473E-03  
> 4.263E-04 4.008E-02
>  ETOT 15  -436.16695838753    -2.720E-07 3.015E-06 1.914E-03  
> 5.097E-04 4.043E-02
>  ETOT 16  -436.16695863307    -2.455E-07 2.315E-06 1.182E-04  
> 1.879E-04 4.031E-02
>  ETOT 17  -436.16695869146    -5.839E-08 2.458E-06 2.035E-04  
> 4.926E-05 4.032E-02
>  ETOT 18  -436.16695874724    -5.578E-08 2.231E-06 1.327E-05  
> 9.919E-05 4.025E-02
>  ETOT 19  -436.16695876721    -1.997E-08 2.385E-06 7.577E-05  
> 7.203E-05 4.030E-02
>  ETOT 20  -436.16695878639    -1.918E-08 2.158E-06 1.689E-05  
> 2.832E-05 4.028E-02
>
>
> Here is the input for 15 Ha:
> ______________________________________________________________________ 
> __________
> optcell 0
> 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
> ntypat 3
> znucl 8 20 26
> 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
>
>
> ecut 15.0
>
> 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
> ______________________________________________________________________ 
> __________
>
> with output like this:
>  ETOT  1  -448.92666541651    -4.489E+02 1.058E+00 7.604E+04  
> 5.823E-01 5.823E-01
>  ETOT  2  -459.51684777992    -1.059E+01 1.058E+00 1.261E+05  
> 9.590E-01 3.767E-01
>  ETOT  3  -468.63249424556    -9.116E+00 5.955E-02 3.523E+04  
> 1.825E-01 2.416E-01
>  ETOT  4  -469.30123547716    -6.687E-01 6.043E-01 4.291E+04  
> 9.568E-01 7.423E-01
>  ETOT  5  -465.59967528267     3.702E+00 1.318E-01 1.384E+05 2.014E 
> +00 1.271E+00
>  ETOT  6  -472.04952913568    -6.450E+00 6.939E-02 2.819E+03 1.099E 
> +00 1.722E-01
>  ETOT  7  -472.31372302237    -2.642E-01 8.117E-02 1.368E+03  
> 1.048E-01 1.465E-01
>  ETOT  8  -471.90884133781     4.049E-01 2.213E-02 1.604E+04  
> 5.211E-01 4.537E-01
>  ETOT  9  -472.12026777231    -2.114E-01 1.030E-02 9.666E+03  
> 7.908E-01 3.412E-01
>  ETOT 10  -472.36261228644    -2.423E-01 1.640E-02 7.686E+03  
> 8.657E-02 2.982E-01
>  ETOT 11  -465.06133972105     7.301E+00 5.569E-02 1.997E+05 1.848E 
> +00 1.550E+00
>  ETOT 12  -472.56525971319    -7.504E+00 1.226E-02 2.939E+03 1.398E 
> +00 1.522E-01
>  ETOT 13  -472.45961499353     1.056E-01 1.552E-02 3.864E+03  
> 3.029E-01 1.543E-01
>  ETOT 14  -472.52776354932    -6.815E-02 1.281E-02 8.692E+03  
> 1.856E-01 3.363E-01
>  ETOT 15  -465.11229659655     7.415E+00 1.912E-02 1.986E+05 1.856E 
> +00 1.519E+00
>  ETOT 16  -472.84139655321    -7.729E+00 1.092E-02 1.625E+02 1.496E 
> +00 7.848E-02
>  ETOT 17  -472.66357725627     1.778E-01 8.433E-03 5.299E+03  
> 2.634E-01 2.657E-01
>  ETOT 18  -472.79269214759    -1.291E-01 5.007E-03 3.544E+03  
> 3.878E-02 2.333E-01
>  ETOT 19  -465.95283428813     6.840E+00 7.671E-03 1.877E+05 1.686E 
> +00 1.484E+00
>  ETOT 20  -472.89220145927    -6.939E+00 4.865E-03 3.378E+02 1.432E 
> +00 5.641E-02
>  ETOT  1  -471.65990924581    -4.717E+02 1.039E-02 2.865E+04  
> 6.825E-01 6.307E-01
>  ETOT  2  -449.88755885575     2.177E+01 9.984E-02 5.768E+05 3.226E 
> +00 2.596E+00
>  ETOT  3  -471.52039603388    -2.163E+01 1.095E-02 2.040E+04 2.136E 
> +00 4.598E-01
>  ETOT  4  -471.92124092943    -4.008E-01 4.099E-02 6.998E+03  
> 6.346E-01 2.331E-01
>  ETOT  5  -472.47748232828    -5.562E-01 2.811E-02 1.425E+04  
> 2.857E-01 4.605E-01
>  ETOT  6  -463.78277721655     8.695E+00 1.345E-02 2.324E+05 2.120E 
> +00 1.659E+00
>  ETOT  7  -472.69386190756    -8.911E+00 1.855E-02 8.802E+03 1.991E 
> +00 3.348E-01
>  ETOT  8  -472.71924582821    -2.538E-02 6.052E-03 9.457E+03  
> 6.306E-02 3.390E-01
>  ETOT  9  -463.65726528252     9.062E+00 1.421E-02 2.461E+05 2.051E 
> +00 1.712E+00
>  ETOT 10  -472.90706365557    -9.250E+00 4.501E-03 2.561E+03 1.895E 
> +00 2.098E-01
>  ETOT 11  -472.88539871939     2.166E-02 4.607E-03 3.206E+03  
> 3.657E-02 1.840E-01
>  ETOT 12  -467.75227644635     5.133E+00 2.547E-03 1.437E+05 1.484E 
> +00 1.300E+00
>  ETOT 13  -472.77837362037    -5.026E+00 2.257E-03 4.953E+03 1.542E 
> +00 2.658E-01
>  ETOT 14  -472.80295123602    -2.458E-02 1.768E-03 4.417E+03  
> 8.263E-02 2.100E-01
>  ETOT 15  -465.20906236153     7.594E+00 6.262E-03 2.154E+05 1.801E 
> +00 1.591E+00
>  ETOT 16  -472.68672625677    -7.478E+00 5.049E-03 4.658E+03 1.804E 
> +00 2.624E-01
>  ETOT 17  -472.55815928093     1.286E-01 2.619E-03 5.430E+03  
> 1.178E-01 1.813E-01
>  ETOT 18  -466.18148013389     6.377E+00 5.560E-03 1.907E+05 1.677E 
> +00 1.495E+00
>  ETOT 19  -471.47370450260    -5.292E+00 7.118E-03 2.293E+04 1.958E 
> +00 4.844E-01
>  ETOT 20  -471.76574921627    -2.920E-01 8.241E-03 2.015E+04  
> 2.079E-01 4.355E-01
>  ETOT  1  -458.47260633343    -4.585E+02 1.949E-01 2.161E+05 1.003E 
> +00 8.468E-01
>  ETOT  2  -417.31799318843     4.115E+01 4.953E-01 1.350E+06 5.561E 
> +00 4.993E+00
>  ETOT  3  -467.36034994923    -5.004E+01 7.869E-02 9.537E+04 4.006E 
> +00 9.878E-01
>  ETOT  4  -469.52468895964    -2.164E+00 2.352E-01 4.189E+04 1.568E 
> +00 5.801E-01
>  ETOT  5  -469.76410556351    -2.394E-01 2.647E-02 6.186E+04  
> 6.642E-01 8.952E-01
>  ETOT  6  -463.20560983602     6.558E+00 6.763E-02 2.361E+05 2.717E 
> +00 1.936E+00
>  ETOT  7  -472.23630542587    -9.031E+00 1.637E-02 1.006E+03 1.824E 
> +00 1.153E-01
>  ETOT  8  -470.96934692177     1.267E+00 1.206E-02 3.252E+04  
> 6.562E-01 6.361E-01
>  ETOT  9  -471.79856169273    -8.292E-01 1.944E-03 1.945E+04 1.026E 
> +00 4.824E-01
>  ETOT 10  -472.34234018976    -5.438E-01 2.242E-03 1.100E+03  
> 4.402E-01 1.404E-01
>  ETOT 11  -468.99709497271     3.345E+00 7.025E-03 8.875E+04 1.004E 
> +00 9.765E-01
>  ETOT 12  -470.90193460067    -1.905E+00 2.531E-03 4.017E+04 1.612E 
> +00 6.494E-01
>  ETOT 13  -471.95735448980    -1.055E+00 8.376E-03 4.413E+03  
> 4.306E-01 2.188E-01
>  ETOT 14  -464.38673749198     7.571E+00 3.512E-02 2.109E+05 1.758E 
> +00 1.539E+00
>  ETOT 15  -470.80174828183    -6.415E+00 1.922E-02 3.213E+04 2.044E 
> +00 5.050E-01
>  ETOT 16  -470.31924933874     4.825E-01 1.751E-02 1.436E+04  
> 3.793E-01 2.051E-01
>  ETOT 17  -464.98685775294     5.332E+00 4.241E-02 2.023E+05 1.712E 
> +00 1.507E+00
>  ETOT 18  -463.49792395507     1.489E+00 4.736E-02 1.720E+05 2.687E 
> +00 1.180E+00
>  ETOT 19  -468.38967159309    -4.892E+00 6.397E-02 8.982E+04  
> 5.240E-01 1.186E+00
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>
>
> Any Help is appreciated!
>
> Stefan Eibl