Dear ALL,
I am running NVT MD simulation on MgO (192 atom) with and without LS_SCF
to compare how good linear scaling works. The input file for normal MD
without linear scaling is pasted and the input file for MD with linear
scaling just delete '#'
&GLOBAL
PROJECT
MgO-lda
RUN_TYPE
md
PRINT_LEVEL low
&END
GLOBAL
&MOTION
&PRINT
&STRESS
&END
STRESS
&velocities
&end
velocities
&END
PRINT
&MD
ENSEMBLE NVT
STEPS 10
TIMESTEP 1
TEMPERATURE 4000.0
&THERMOSTAT
REGION MASSIVE
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 100.0
MTS 2
&END NOSE
&END
&END MD
&END MOTION
&FORCE_EVAL
METHOD
Quickstep
STRESS_TENSOR
analytical
&DFT
BASIS_SET_FILE_NAME
BASIS_MOLOPT
POTENTIAL_FILE_NAME
POTENTIAL
&MGRID
CUTOFF
600
REL_CUTOFF
50
&END
MGRID
&PRINT
&DFT_CONTROL_PARAMETERS
&END
DFT_CONTROL_PARAMETERS
&END
PRINT
&QS
#
ls_scf
EPS_DEFAULT
1.0E-12
EXTRAPOLATION
use_prev_p
MAP_CONSISTENT
&END
QS
# &LS_SCF
# PURIFICATION_METHOD TRS4
# EPS_FILTER 1E-6
# EPS_SCF 1E-7
# MU 0.15
# S_PRECONDITIONER ATOMIC
# &END
&SCF
&OT ON
MINIMIZER DIIS
&END OT
EPS_SCF 1.0E-5
MAX_SCF 200
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&PRINT
&STRESS_TENSOR
NDIGITS 4
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
A 22.5525000000000020 0.0000000000000000
0.0000000000000000
B 0.0000000000000000 7.5175000000000010
0.0000000000000000
C 0.0000000000000000 0.0000000000000000
7.5175000000000010
MULTIPLE_UNIT_CELL 1 1
1
&END
CELL
&COORD
Mg 0.9620910 0.4893984
1.7822497E-02
...
O 0.8016903 0.7571839 0.9879050
....
SCALED T
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&KIND Mg
BASIS_SET dzvp-MOLOPT-SR-GTH
POTENTIAL GTH-PADE-q10
&END KIND
&KIND O
BASIS_SET dzvp-MOLOPT-SR-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&PRINT
&CELL
&END CELL
&KINDS
BASIS_SET
POTENTIAL
&END KINDS
&END PRINT
&END SUBSYS
&END FORCE_EVAL
.ener file without LS_SCF
# Step Nr. Time[fs] Kin.[a.u.]
Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
0 0.000000 3.648171275 4000.000000000
-7604.859396548 -7597.563053997 0.000000000
1 1.000000 3.708631740 4066.291256591
-7604.920318852 -7597.566822768 177.252844874
2 2.000000 3.746121390 4107.396398766
-7604.957148169 -7597.567978214 25.156915334
3 3.000000 3.756777849 4119.080564763
-7604.966543483 -7597.567711544 25.088794670
4 4.000000 3.737171630 4097.583526751
-7604.947630829 -7597.568606173 25.106061633
5 5.000000 3.693751327 4049.975780729
-7604.902986530 -7597.566869886 28.864061364
6 6.000000 3.638436524 3989.326431806
-7604.848481979 -7597.566608053 27.020766341
7 7.000000 3.583525422 3929.119716878
-7604.794560310 -7597.566168483 25.174261937
8 8.000000 3.535435235 3876.391724465
-7604.747311816 -7597.565420147 25.127737925
9 9.000000 3.499359386 3836.836728937
-7604.713443248 -7597.566050244 25.110455098
10 10.000000 3.482273919 3818.103543595
-7604.695708177 -7597.563930913 25.140555648
.ener file with LS_SCF
# Step Nr. Time[fs] Kin.[a.u.]
Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
0 0.000000 3.648171275 4000.000000000
-7604.862270073 -7597.565927522 0.000000000
1 1.000000 3.708658290 4066.320367151
-7604.920134788 -7597.566612368 63.610190476
2 2.000000 3.746140913 4107.417805008
-7604.956981601 -7597.567792224 24.249451663
3 3.000000 3.756981193 4119.303518264
-7604.966414544 -7597.567378141 28.411691593
4 4.000000 3.737553143 4098.001832309
-7604.947515548 -7597.568106164 24.226414908
5 5.000000 3.694250528 4050.523124005
-7604.902860274 -7597.566238945 24.253545685
6 6.000000 3.639038651 3989.986626996
-7604.848316075 -7597.565832377 25.500691716
7 7.000000 3.584220783 3929.882138538
-7604.794314877 -7597.565217955 24.398041999
8 8.000000 3.536185060 3877.213861866
-7604.746981137 -7597.564327896 28.426879607
9 9.000000 3.500156744 3837.710983797
-7604.712973730 -7597.564769492 24.255660485
10 10.000000 3.483089401 3818.997670875
-7604.695045556 -7597.562436627 24.261512817
The Usedtime is not very different. It seems that LS_SCF doesn't work
except for the first step. Could anyone please suggest me is there anything
wrong in the input file? Thanks.
Tao
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