Setting number of MOs upon restart

[Christopher O'Brien]

Hi Matt, 
I would like to know exactly how this could be done. I don't see a way to 
specify the number of orbitals or the their occupation (e.g. VASP's MAGMOM 
tag). Surely there must be a way to use an existing wave function file to 
start a new calculation. Specifically, I am going from an equilibration to 
a METADYN run. As far as I can tell, the only way to set occupations is to 
use MULTIPLICITY OR ADDED_MOS. ADDED_MOS does not work when using OT.



On Tuesday, July 21, 2015 at 5:19:26 AM UTC-6, Matt W wrote:
>
> Hi Christopher,
>
> to my knowledge there is no way of changing multiplicity etc. from a 
> restart file if you are using OT. This could be improved, but at the moment 
> the number of occupied orbitals in each spin channel have to match exactly 
> what is in the wavefunction file. 
>
> Matt
>
> On Monday, July 20, 2015 at 4:55:04 AM UTC+1, Christopher O'Brien wrote:
>>
>> I am attempting to restart a MD run using the wave function restart file. 
>> I can't figure out how to determine the number of MOs needed by the restart 
>> file nor how to allocate them. I am using the UKS setting with the option 
>> to change multiplicity (since I am modeling a reaction) and the OT scheme. 
>> Is it possible to allocate extra MOs in the OT scheme at all?
>>
>> The error received right upon restart is:
>>
>> *****************************************************************************
>>
>> *** 21:33:55 ERRORL2 in qs_mo_types:read_mos_restart_low processor 0 :: 
>> *** 
>>
>> *** err=-300 Number of occupied MOs on restart unit larger than allocated 
>> *** 
>>
>> *** MOs. qs_mo_types.F line 1735 *** 
>>
>>
>> *****************************************************************************
>>
>
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