Some problems in DFT-MD
jian... at gmail.com
jian... at gmail.com
Sun Feb 19 02:14:53 UTC 2017
Dear all,
When I do a DFT-MD simulation, there are some problems,
1. In NVT ensemble, when I do MD, the simulation stop after 40-90 steps.
When I open the output file, the calculation stops at an electronic step,
Such as:
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 0.7 0.14977302 -2040.1579823603
-2.04E+03
2 Broy./Diag. 0.40E+00 0.8 0.70593320 -2040.2840422664
-1.26E-01
3 Broy./Diag. 0.40E+00 0.8 0.65580185 -2037.4293129009
2.85E+00
4 Broy./Diag. 0.40E+00 0.8 0.37555503 -2040.5915369715
-3.16E+00
5 Broy./Diag. 0.40E+00 0.8 0.47252064 -2040.4903662017
1.01E-01
6 Broy./Diag. 0.40E+00 0.9 0.39094220 -2040.2208346612
2.70E-01
And then the calculation stop at this step.
2. The temperature in the MD simulation (NVT ensemble) cannot be
controlled. Such as, the wanted temperature is 2413 K, but deceases in the
MD simulation.
<https://lh3.googleusercontent.com/-2xbunehPF1w/WKj4zXCbbkI/AAAAAAAAABQ/Jm21balqo202fyf0FbYH3MeJH-nbSk3egCLcB/s1600/27o2-cp2k-24cpucentos7.PNG>
The input file:
&GLOBAL
PROJECT 27o2
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&PRINT
&VELOCITIES
&EACH
MD 1
&END EACH
&END VELOCITIES
&STRESS
&EACH
MD 1
&END EACH
&END STRESS
&END PRINT
&MD
ENSEMBLE NVT
STEPS 8000
TIMESTEP 0.5
TEMPERATURE 2413
&THERMOSTAT
REGION GLOBAL
TYPE NOSE
&NOSE
LENGTH 3
TIMECON 10.0
&END
&END
&END MD
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ../../cp2k-4.1/data/BASIS_SET
POTENTIAL_FILE_NAME ../../cp2k-4.1/data/POTENTIAL
MULTIPLICITY 1
&MGRID
CUTOFF 300
NGRIDS 4
REL_CUTOFF 40
&END MGRID
&PRINT
&MO
EIGENVALUES
OCCUPATION_NUMBERS
&EACH
QS_SCF 0
&END EACH
&END MO
&END PRINT
&QS
EPS_DEFAULT 1.0E-10
EPS_GVG 1.0E-5
EPS_PGF_ORB 1.0E-5
&END QS
&SCF
#CHOLESKY INVERSE
MAX_SCF 200
ADDED_MOS 200
SCF_GUESS atomic
EPS_SCF 1.00E-05
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 2413
&END SMEAR
# &DIAGONALIZATION
# ALGORITHM STANDARD
# &END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.4
BETA 0.5
NBROYDEN 18
# METHOD PULAY_MIXING
# ALPHA 0.4
# BETA 0.5
# NPULAY 8
# PULAY_ALPHA 0.0
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&KIND O
BASIS_SET DZVP-GTH-PBE
POTENTIAL
GTH-PBE-q6
&END
&CELL
ABC 8.30995 8.30995 8.30995
&END CELL
&COORD
SCALED
O 0.20905 0.20905 0.20905
O 0.20905 0.20905 0.54238
O 0.20905 0.20905 0.87571
O 0.20905 0.54238 0.20905
O 0.20905 0.54238 0.54238
O 0.20905 0.54238 0.87571
O 0.20905 0.87571 0.20905
O 0.20905 0.87571 0.54238
O 0.20905 0.87571 0.87571
O 0.54238 0.20905 0.20905
O 0.54238 0.20905 0.54238
O 0.54238 0.20905 0.87571
O 0.54238 0.54238 0.20905
O 0.54238 0.54238 0.54238
O 0.54238 0.54238 0.87571
O 0.54238 0.87571 0.20905
O 0.54238 0.87571 0.54238
O 0.54238 0.87571 0.87571
O 0.87571 0.20905 0.20905
O 0.87571 0.20905 0.54238
O 0.87571 0.20905 0.87571
O 0.87571 0.54238 0.20905
O 0.87571 0.54238 0.54238
O 0.87571 0.54238 0.87571
O 0.87571 0.87571 0.20905
O 0.87571 0.87571 0.54238
O 0.87571 0.87571 0.87571
O 0.12429 0.12429 0.12429
O 0.12429 0.12429 0.45762
O 0.12429 0.12429 0.79095
O 0.12429 0.45762 0.12429
O 0.12429 0.45762 0.45762
O 0.12429 0.45762 0.79095
O 0.12429 0.79095 0.12429
O 0.12429 0.79095 0.45762
O 0.12429 0.79095 0.79095
O 0.45762 0.12429 0.12429
O 0.45762 0.12429 0.45762
O 0.45762 0.12429 0.79095
O 0.45762 0.45762 0.12429
O 0.45762 0.45762 0.45762
O 0.45762 0.45762 0.79095
O 0.45762 0.79095 0.12429
O 0.45762 0.79095 0.45762
O 0.45762 0.79095 0.79095
O 0.79095 0.12429 0.12429
O 0.79095 0.12429 0.45762
O 0.79095 0.12429 0.79095
O 0.79095 0.45762 0.12429
O 0.79095 0.45762 0.45762
O 0.79095 0.45762 0.79095
O 0.79095 0.79095 0.12429
O 0.79095 0.79095 0.45762
O 0.79095 0.79095 0.79095
&END COORD
&END SUBSYS
&END FORCE_EVAL
Could you give me some advice？
Best regards,
ZJ.
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