some questions on gle

Hanyu ouu... at gmail.com
Mon Oct 15 16:13:17 CEST 2012


Dear all:

Recently, I want to cp2k code to calculated the hydrogen related
materials using GLE method, because it can well consider the quantum
zero point energy.
However, I can't find the right place in input file to set gamma
(frictional coefficient). the input is followed, hope you can help me
to check whether it is right or not.


&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME ./GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ./POTENTIAL
    &MGRID
      CUTOFF 200
      REL_CUTOFF 50
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      &OT ON
        MINIMIZER DIIS
      &END OT
    # SCF_GUESS        RESTART
     EPS_SCF      1.0E-4
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 15 15 15
      ALPHA_BETA_GAMMA 90 90 90
    &END CELL
    &COORD
SCALED
H     0.94445   0.88889   0.84491
......
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT gle
  RUN_TYPE MD
  PRINT_LEVEL LOW
  &TIMINGS
     THRESHOLD 0.00001
  &END
&END GLOBAL
&MOTION
  &MD
   ENSEMBLE NVT
    STEPS 10000
    TIMESTEP 1.0
    TEMPERATURE 300.0
&THERMOSTAT
  REGION MASSIVE
  TYPE GLE
  &GLE
    NDIM 7
    A_SCALE [ps^-1] 1.00
    A_LIST    5.865834619515e-2    -1.031944141869e+0
2.017335759455e+1     1.875360192721e+1    -1.634418613497e+1
-4.544208848808e+0     1.277471102852e+0
    A_LIST    1.193475526854e+0     4.874424421520e-1
-4.795745866491e+0     6.297608347938e+0     3.759051327534e+0
1.009747771890e+1    -2.821174023021e+0
    A_LIST   -1.991430531263e+1     4.795745866491e+0
2.605757858556e+0     1.121144028601e+0     2.315783539420e+0
1.215790145136e+0     3.393750459114e-1
    A_LIST   -1.825964829234e+1    -6.297608347938e+0
-1.121144028601e+0     1.255671237884e+1    -7.133896647945e+0
-5.411085882103e+0    -2.285700716944e+0
    A_LIST    1.536605029931e+1    -3.759051327534e+0
-2.315783539420e+0     7.133896647945e+0     2.034603472970e+2
6.417400431328e+1     2.006025260772e+0
    A_LIST    9.610755630484e+0    -1.009747771890e+1
-1.215790145136e+0     5.411085882103e+0    -6.417400431328e+1
2.908471289926e+2     1.235665205408e+2
    A_LIST   -2.298733720803e-1     2.821174023021e+0
-3.393750459114e-1     2.285700716944e+0    -2.006025260772e+0
-1.235665205408e+2     1.180156974933e+3
    C_LIST    9.957678937000e+1     7.822633458000e+0
-3.712659132000e+1     6.091798456000e+1    -2.049058955000e+1
4.296203559000e+1    -6.095398847000e+1
    C_LIST    7.822633458000e+0     5.108675207000e+2
-2.021916046000e+2     1.299886443000e+2     5.403285196000e+1
-1.146466171000e+2     1.253840653000e+2
    C_LIST   -3.712659132000e+1    -2.021916046000e+2
1.820027382000e+2    -1.061139348000e+2     6.298662251000e+0
-7.268011997000e+0    -9.660935264000e+0
    C_LIST    6.091798456000e+1     1.299886443000e+2
-1.061139348000e+2     1.786747502000e+2     4.995888721000e+0
-3.469647694000e+1     6.238359544000e+1
    C_LIST   -2.049058955000e+1     5.403285196000e+1
6.298662251000e+0     4.995888721000e+0     1.971860754000e+2
-2.052005990000e+2     5.236407514000e+1
    C_LIST    4.296203559000e+1    -1.146466171000e+2
-7.268011997000e+0    -3.469647694000e+1    -2.052005990000e+2
2.169895998000e+3    -3.408910521000e+3
    C_LIST   -6.095398847000e+1     1.253840653000e+2
-9.660935264000e+0     6.238359544000e+1     5.236407514000e+1
-3.408910521000e+3     4.320770284000e+4
  &END GLE
&END THERMOSTAT
  &END MD
&END MOTION

thanks

Hanyu

-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
 Hanyu Liu(刘寒雨),
 State key  Laboratory of Superhard Materials, Jilin University, China
 Email: han... at mails.jlu.edu.cn or ouu... at gmail.com
 skype: ouuing



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