[Pw_forum] Cannot relax guanine molecule

[Paolo Giannozzi]

On Thu, 2014-06-26 at 17:43 +0100, Wudmir Rojas wrote:

>   ecutwfc = 25.0,

too small for those pseudopotentials, try no less than 50

>   ecutrho = 200.0,

for norm-conserving PP, ecutrho=4*ecutwfc (default if not specified)

> celldm(1) = 18.897259886

>  CELL_PARAMETERS (alat) 
>    8.000   0.000  0.00
>    0.000   8.000  0.00
>    0.000   0.000  8.00

Most creative way to specify a cubic box of 80 A side ever.
8 A is sufficient for most purposes and runs on a laptop

P.
>  
> 
> ATOMIC_POSITIONS (angstrom)
> 
> N  0  0  0
> 
> C  0  0  1.440908
> 
> C  1.357081  0  1.91969
> 
> C  2.396462  0  0.987468
> 
> N  2.338369  0  -0.36805
> 
> C  1.102405  0  -0.817435
> 
> N  0.886377  0  -2.16208
> 
> N  1.849196  0  3.211795
> 
> C  3.148326  0  3.067635
> 
> N  3.542068  0  1.739303
> 
> H  -0.032303 0  -2.567841
> 
> H  1.694052  0  -2.761628
> 
> H  -0.932932  0  -0.393625
> 
> O  -1.065793  0  2.031419
> 
> H   3.871687  0  3.871397
> 
> H  4.482237  0  1.373635
> 
> 
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