Abraham - thanks! Great idea to use Grimme potentials to add a lateral
'push'
Prof. Camps:
433 - not yet, and in fact that's why I quoted 421. I'm compiling using g95
under cygwin / serial mode. With 433 I first caught a SAVE error :
In file /cygdrive/d/siesta-trunk-433/Src/m_ts_options.F90:108
logical, save :: TSmode = .false.
1
Error: Symbol 'tsmode' at (1) has the SAVE attribute in a program unit with
the SAVE attribute
arch.make:62: recipe for target `m_ts_options.o' failed
make: *** [m_ts_options.o] Error 1
However, once cured I get the following:
(...elided...)
Error: Syntax error in PRINT statement at (1)
In file /cygdrive/d/siesta-trunk-433/Src/m_dminim.F90:1096
if (Node==0) print('(a)'), '| WARNING: Rescaling
coefficients!
1
Error: Syntax error in PRINT statement at (1)
Fatal Error: Too many errors, aborting.
arch.make:62: recipe for target `m_dminim.o' failed
make: *** [m_dminim.o] Error 1
I started editing the PRINT statements but stopped and launched 421 (which
does compile) instead.
On Fri, Jul 26, 2013 at 4:51 PM, I. Camps <[email protected]> wrote:
> Ian,
>
> Did you successfully compile SIESTA trunk 433 with van der Waals support?
>
> If yes, could you share your experience? I compiled ok, but the vdW
> functionals are not working.
>
> []'s,
>
> @mps
>
>
> On Fri, Jul 26, 2013 at 9:16 AM, Ian Shuttleworth <
> [email protected]> wrote:
>
>> Siesterers
>>
>> I am using siesta-trunk-421 / 433.
>>
>> Is there any way to "turn on" van der Waals interactions for just a
>> specific part of the system you're looking at?
>>
>> For example, organics adsorbed on a surface : I want to investigate vdW
>> between the adsorbates but I dont want to use vdW for the substrate.
>>
>> The only command I can find it XC.hybrid which seems to apply to all
>> species.
>>
>> Thanks
>>
>> Ian Shuttleworth
>>
>
>
--
To understand the middle east is to understand blood, oil, and milk.
In that order.
