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[Fabien Bruneval <fabien.bruneval@polytechnique.fr>]

Dear Silvia,
I think you exchanged the oxygen and hydrogen atoms in your input file:
you specified only one hydrogen atom and 6 oxygens (with the typat
statement).
I'm not keen on organic chemistry, but I would say that phenol has only
one oxygen...
Bye.

Fabien

silvia@cii.fc.ul.pt wrote:

>Dear ABINIT users,
>
>I'm trying to optimize one phenol molecule using the Perdew-Burke-Ernzerhof 
>GGA functional (ixc=11) and Fritz-Haber-Institute (FHI) pseudopotentials 
>within the GGA aproximation.
>I'm considering a unit cell with dimensions 20.0 20.0 20.0. I'm using the 
>data set mode to vary the value of ecut while maintaining the cell 
>dimensions fixed. The problem is that I'm not getting convergence on the 
>force gradients during the Broyden minimization (ionmov=3). I've used 35.0 
>and 40.0 hartree as ecut values and 100 optimization steps (ntime=100). I'm 
>not achieving convergence on the SCF cycles either.
>
>This is the input file I'm using:
>
>ndtset 4
>acell 20.0 20.0 20.0
>ecut: 35.0 ecut+ 5
>
>ntypat 3            
>znucl 8 6 1         
>
>natom 13
>typat 1 1 1 1 1 1 2 2 2 2 2 3 2   
>
>xangst
>
>            0.939974   -0.024981    0.000001
>            0.221909   -1.222557    0.000001
>           -1.169193   -1.188258    0.000000
>           -1.854307    0.027925   -0.000001
>           -1.128953    1.217603    0.000000
>            0.265046    1.197679    0.000000
>            0.767230   -2.166033    0.000004
>           -1.725398   -2.126674    0.000001
>           -2.943885    0.047328    0.000000
>           -1.649437    2.176230   -0.000001
>            0.828963    2.133524   -0.000001
>            2.300265   -0.110628   -0.000003
>            2.673550    0.776176    0.000014
>
>ixc  11
>
>nkpt 1
>ntime 100
>ionmov 3
>tolmxf 5.0d-5
>
>iscf 3            # Algorithm for SCF
>nstep 50          # Maximal number of SCF cycles
>toldff 5.0d-6
>diemac 1.0        
>diemix 0.5        
>
>                 
>Can someone give me some clue on what I'm doing wrong or not doing at all? 
>Any help would be greatly appreciated...
>
>Best regards,
>Sílvia Estácio
>
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