CPMD input

Kaye kaye.andr... at gmail.com
Tue Dec 3 02:06:08 CET 2013


Thanks

On Monday, December 2, 2013 2:03:50 PM UTC-5, Matt W wrote:
>
> There is a thread, unhelpfully, titled "Example input" that discusses this 
> somewhat - search for "noisy_gamma" and it should appear.
>
> I'd also be very interested in updates on how to use this method. 
> Particularly how to reorthogonalize the wavefunctions every one in a while.
>
> Matt
>
> On Monday, December 2, 2013 6:41:28 PM UTC, Kaye wrote:
>>
>> Hi,
>> I am unsuccessfully trying to use CPMD as explained in this paper: 
>> http://arxiv.org/pdf/1201.5945.pdf.
>>
>> Here is my input:
>>
>> &GLOBAL
>>  PROJECT Methanol
>>  RUN_TYPE MD
>>  PRINT_LEVEL LOW
>> &END GLOBAL
>>
>> &FORCE_EVAL
>>  &DFT
>>  BASIS_SET_FILE_NAME /BASIS_SET_ALL
>>  POTENTIAL_FILE_NAME /home/POTENTIAL_QS
>>  &MGRID
>>  CUTOFF 280
>>  REL_CUTOFF 40
>>  NGRIDS 5
>>  &END
>>  &SCF
>>  SCF_GUESS ATOMIC
>>  MAX_SCF 200
>>  &OT
>>  MINIMIZER DIIS
>>  PRECONDITIONER FULL_SINGLE_INVERSE
>>  &END
>>  &PRINT
>>  &RESTART
>>  &EACH
>>  MD 0
>>  &END
>>  &END
>>  &END
>>  &END
>>  &XC
>>  &XC_FUNCTIONAL BLYP
>>  &END
>>  &XC_GRID
>>  XC_DERIV NN10_SMOOTH
>>  XC_SMOOTH_RHO NN10
>>  &END
>>  &END
>>  &END
>>
>>  &SUBSYS
>>  &CELL
>>  ABC 10.0 10.0 10.0
>>  &END
>>  &COORD
>> H 0.84754 0.03474 1.03453
>> C 0.35048 0.00675 0.06084
>> H 0.63507 0.89276 -0.52006
>> H 0.66294 -0.89338 -0.48283
>> O -1.01083 -0.00823 0.36439
>> H -1.48520 -0.03263 -0.45685
>>  &END
>>  &KIND H
>>  BASIS_SET DZVP-MOLOPT-SR-GTH
>>  POTENTIAL GTH-BLYP-q1
>>  &END
>>  &KIND O
>>  BASIS_SET DZVP-MOLOPT-SR-GTH
>>  POTENTIAL GTH-BLYP-q6
>>  &END
>>  &KIND C
>>  BASIS_SET DZVP-MOLOPT-SR-GTH
>>  POTENTIAL GTH-BLYP-q4
>>  &END
>>  &END
>> &END
>>
>> &MOTION
>>  &MD
>>   ENSEMBLE NVT
>>   &LANGEVIN
>>     GAMMA 8.65E-08
>>     NOISY_GAMMA 1.35E-08
>>     SHADOW_GAMMA 1E-07
>>   &END
>>  STEPS 1000
>>  TIMESTEP 0.5
>>  &THERMOSTAT
>>   TYPE NOSE
>>   &NOSE
>>      TIMECON 100
>>   &END
>>  &END
>>  TEMPERATURE 400
>>  &END
>>  &PRINT
>>  &RESTART
>>  &EACH
>>  MD 1
>>  &END
>>  &END
>>  &END
>> &END
>>
>> Kaye
>>
>
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