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