[Pw_forum] relax problem

[Eyvaz Isaev]

Hi, 

At least your ecutrho seems to be very small. It
should be at least 4 times larger than  encut. In
fact, this parameter is very imoprtant for US
pseudopotentials.

Besides I do not see a smearing method you used,
though you use "occupation=smearing".
So, you should add "smearing=m-v", say. You can try
another method, if you like.

Hope it helps.
 
Bests,
Eyvaz.


--- Ben Hope <bth20 at cam.ac.uk> wrote:

> Hi 
> 
> I am performing a relax calculation on a very thin
> Cobalt cylinder. The
> relaxation process converges if it is non
> spin-polarized (nspin=1) but not
> if it is spin-polarized (nspin=2). I have tried
> reducing the mixing beta but
> it didn't help.
> 
> Any ideas?
> 
> Here is the input file:
> 
> &CONTROL
> 
>                  calculation = 'relax' ,
> 
>                 restart_mode = 'from_scratch' ,
> 
>                   pseudo_dir =
> '/scratch/bth/Programs/Espresso/pseudo/' ,
> 
>                       prefix = 'CoCyl01',
> 
>                    verbosity = 'high',
> 
> /
> 
> &SYSTEM
> 
>                        ibrav = 8,
> 
>                    celldm(1) = 4.0695,
> 
>                    celldm(2) = 6.0,
> 
>                    celldm(3) = 6.0,
> 
>                          nat = 10,
> 
>                         ntyp = 1,
> 
>                      ecutwfc = 30 ,
> 
>                      ecutrho = 80 ,
> 
>                  occupations = 'smearing',
> 
>                      degauss = 0.03,
> 
>                        nspin = 2,
> 
>    starting_magnetization(1) = 1.0,
> 
> /
> 
> &ELECTRONS
> 
>                  mixing_beta = 0.5
> 
>                     conv_thr =  1.0d-7
> 
> /
> 
> &IONS
> 
>                      upscale = 10,
> 
> /
> 
> &CELL
> 
> /
> 
> ATOMIC_SPECIES
> 
>    Co   58.93  Co.pbe-nd-rrkjus.UPF
> 
> ATOMIC_POSITIONS {crystal}
> 
>    Co      0.0  0.0  0.0  1  1  1
> 
>    Co      0.0  0.1026784617  0.0  1  1  1
> 
>    Co      0.0  -0.1026784617  0.0  1  1  1
> 
>    Co      0.0  0.0513392309  0.0889221563  1  1  1
> 
>    Co      0.0  -0.0513392309  0.0889221563  1  1  1
> 
>    Co      0.0  0.0513392309  -0.0889221563  1  1  1
> 
>    Co      0.0  -0.0513392309  -0.0889221563  1  1 
> 1
> 
>    Co      0.5  0.0513392309  0.0296407188  1  1  1
> 
>    Co      0.5  -0.0513392309  0.0296407188  1  1  1
> 
>    Co      0.5  0.0  -0.0592814375  1  1  1
> 
> K_POINTS {automatic}
> 
>   7 1 1   1 1 1
> 
>                                                
> 
> ====================================		
> Ben Hope
> C.U.H.&H. Club Captain				      
> St. John's College 	               
> CAMBRIDGE                  	       
> CB2 1TP    	                       
> 
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