MD-QS: temperature failed to control.
Riping Wang
wang.ri... at gmail.com
Tue Oct 23 01:53:28 UTC 2012
Dear Forum,
I did MD on a system.
I try to control the temperature to be 1500 K.
But the temperature actually goes up tp 181045851.234662801 K.
I set
TIMESTEP 0.5
&THERMOSTAT
TYPE CSVR
&CSVR
&END
&END
MULTIPLE_UNIT_CELL 2 2 2
Which parameter could be wrongly set?
I attached the temperature evolution and input file bellow.
Thank you very much.
WANG Riping
2012.10.23
temperature evolution.
#############################################
Step Nr. Time[fs] Kin.[a.u.]
Temp.[K] Pot.[a.u.] Vol[Ang.^3]
0 0.000 0.0213760036
1500.0000000000 0.0000000000 3896.7966704238
1 0.500 0.0438544164
3077.3584222727 0.0000000000 3896.9161948848
2 1.000 0.1195351375
8388.0368760318 0.0000000000 3896.1364952925
3 1.500 0.2330157969
16351.2180507530 0.0000000000 3894.6885731006
4 2.000 0.4374825924
30699.0914587688 0.0000000000 3892.3747027210
5 2.500 0.7362050456
51661.0864557421 0.0000000000 3889.6379391712
6 3.000 1.0939284053
76763.3015576577 0.0000000000 3886.3452228422
7 3.500 1.5201833081
106674.5219699235 0.0000000000 3882.7749466025
8 4.000 1.8500369256
129821.0575091369 0.0000000000 3879.0391225317
9 4.500 2.0692357295
145202.7075362107 0.0000000000 3875.6016837629
############################################
cell evolution:
#############################################
# Step Time [fs] Ax [Angstrom] Ay [Angstrom] Az
[Angstrom] Bx [Angstrom] By [Angstrom] Bz
[Angstrom] Cx [Angstrom] Cy [Angstrom] Cz [Angstrom]
Volume [Angstrom^3]
0 0.000 18.5019738272 0.0000000000
0.0000000000 -1.1505403890 23.4095941912
0.0000000000 0.0000118772 -0.0000167360
8.9969601736 3896.7966704238
1 0.500 18.5049169737 -0.0014795278
-0.0004619746 -1.1525953781 23.4067655513
-0.0010275937 -0.0002127641 -0.0004227087
8.9969277146 3896.9161948848
2 1.000 18.5075987234 -0.0031823685
-0.0011178718 -1.1549171051 23.3968618575
-0.0019425410 -0.0005316583 -0.0007898600
8.9976722368 3896.1364952925
3 1.500 18.5101263596 -0.0050177004
-0.0017990426 -1.1573975959 23.3819208221
-0.0032715606 -0.0008628281 -0.0013166430
8.9988913464 3894.6885731006
4 2.000 18.5124196197 -0.0063010169
-0.0025661157 -1.1591678315 23.3607067796
-0.0047895812 -0.0012357585 -0.0019178335
9.0006285713 3892.3747027210
5 2.500 18.5161431368 -0.0068002665
-0.0032999874 -1.1600408850 23.3317277369
-0.0064433759 -0.0015925592 -0.0025696778
9.0036732891 3889.6379391712
6 3.000 18.5207269862 -0.0063071055
-0.0039639358 -1.1597200055 23.2956244116
-0.0083104800 -0.0019154156 -0.0033011615
9.0077522263 3886.3452228422
7 3.500 18.5267460402 -0.0049535783
-0.0045176331 -1.1584091746 23.2529075349
-0.0104507988 -0.0021847261 -0.0041343337
9.0130485028 3882.7749466025
8 4.000 18.5344295759 -0.0029607353
-0.0049730987 -1.1564017280 23.2042231881
-0.0128546699 -0.0024063363 -0.0050657789
9.0194805851 3879.0391225317
9 4.500 18.5440445444 -0.0005171529
-0.0057865080 -1.1539505509 23.1538838565
-0.0154510106 -0.0028024066 -0.0060801797
9.0263396005 3875.6016837629
#############################################
INPUT:
############################################
&GLOBAL
PROJECT alpo4-13
RUN_TYPE MD
PRINT_LEVEL HIGH
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_F
STEPS 200000
TIMESTEP 0.5
TEMPERATURE 1500
&BAROSTAT
PRESSURE 0
&END BAROSTAT
&THERMOSTAT
TYPE CSVR
&CSVR
TIMECON 10
&END
#TYPE NOSE
#&NOSE
#IMECON 1000
#&END
&END
&END MD
&CELL_OPT
OPTIMIZER CG
EXTERNAL_PRESSURE [GPa] 0
&CG
&LINE_SEARCH
TYPE 2PNT
&END LINE_SEARCH
&END CG
&END CELL_OPT
&GEO_OPT
OPTIMIZER BFGS
&END GEO_OPT
&END MOTION
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ../BASIS_POTENTIALS/BASIS_MOLOPT
POTENTIAL_FILE_NAME ../BASIS_POTENTIALS/GTH_POTENTIALS
&MGRID
&END MGRID
&QS
&END QS
&SCF
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
#ABC 9.251 11.719 4.498
#ALPHA_BETA_GAMMA 90.000 90.000 92.814
A 9.2509869136 0.0000000000 0.0000000000
B -0.5752701945 11.7047970956 0.0000000000
C 0.0000059386 -0.0000083680 4.4984800868
PERIODIC XYZ
MULTIPLE_UNIT_CELL 2 2 2
CELL_FILE_FORMAT XSC
&END CELL
&COORD
Al 2.0251129007 5.8523950977 2.0441004516
Al 6.6506061662 5.8523934714 2.4543817492
Al 4.7757871504 1.8896372972 1.2327169953
Al 3.8999319395 9.8151514347 3.2657657015
Al 8.5254220100 9.8151549074 1.2327163299
Al 0.1502970340 1.8896334988 3.2657663669
P 6.9382440555 -0.0000081967 4.3591332748
P 2.3127464538 -0.0000000448 0.1393497981
P 4.4859952101 7.7578368159 0.9530460977
P 4.1897250386 3.9469516841 3.5454364050
P 8.8152121711 3.9469566547 0.9530457912
P -0.1394942858 7.7578319832 3.5454367114
O 6.4902893277 1.3430971936 0.8934799380
O 2.1854295721 10.3616915562 3.6050026720
O 6.8109182283 10.3616965556 0.8934795486
O 1.8648010058 1.3430918326 3.6050030614
O 5.0638253514 11.2239207064 3.3132124509
O 3.6118938840 0.4808678369 1.1852701965
O 8.2373885817 0.4808643274 3.3132125520
O 0.4383303168 11.2239242673 1.1852700954
O 4.5975189433 8.1003104740 3.6878576387
O 4.0782001732 3.6044781875 0.8106249586
O 8.7036960483 3.6044730173 3.6878574884
O -0.0279770309 8.1003154593 0.8106251090
O 3.8013241520 9.4390884711 1.3890541076
O 4.8743948423 2.2657000023 3.1094285079
O 0.2489005272 2.2657034124 1.3890542547
O 8.4268186125 9.4390852523 3.1094283607
O 6.0933668770 7.2205683219 1.3851714781
O 2.5823519921 4.4842203099 3.1133110705
O 7.2078426156 4.4842230693 1.3851712205
O 1.4678766492 7.2205654370 3.1133113281
O 3.3546322555 6.4512879655 1.0037696480
O 5.3210867680 5.2535006465 3.4947129469
O 0.6955911826 5.2535052328 1.0037695316
O 7.9801279276 6.4512832932 3.4947130633
&END COORD
&KIND Al
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END KIND
&KIND P
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND O
BASIS_SET SZV-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
################################################
--
******************************************************************************
WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
E-mail: wang.ri... at gmail.com
******************************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20121023/9d92117e/attachment.htm>
More information about the CP2K-user
mailing list