MD-QS: temperature failed to control.

Riping Wang wang.ri... at gmail.com
Tue Oct 23 03:53:28 CEST 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
******************************************************************************
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