[CPMD-list] some question on NOSE CAFES.
Tengfei Luo
luotengf at msu.edu
Sun Feb 25 23:56:13 CET 2007
Dear all:
I'm simulating the thermal energy equilibrating on a 64 Si atoms system.
This is what I want to do and what I have done:
1) I want to divide the 64 atoms into to two group with 32 atoms in each group.
2) Then, I want to set these two parts in different temperatures using NOSE CAFES, like the following:
NOSE IONS CAFES
2
1 32 200.0 1500
33 64 100.0 1500
3) I let the atoms go and let the two parts reach the set temperatures. The output files is:
..................
14994 0.00031 162.9 -252.60220 -252.50132 -252.50101 0.764E+00 0.44
14995 0.00031 163.0 -252.60225 -252.50132 -252.50101 0.764E+00 0.44
14996 0.00031 163.0 -252.60229 -252.50132 -252.50101 0.764E+00 0.43
14997 0.00031 163.0 -252.60234 -252.50132 -252.50101 0.763E+00 0.43
14998 0.00031 163.1 -252.60238 -252.50132 -252.50101 0.763E+00 0.42
14999 0.00032 163.1 -252.60242 -252.50132 -252.50101 0.763E+00 0.43
15000 0.00032 163.1 -252.60247 -252.50132 -252.50101 0.763E+00 0.43
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
15001 0.00032 163.1 -252.60251 -252.50132 -252.50101 0.763E+00 0.42
15002 0.00032 163.1 -252.60255 -252.50132 -252.50101 0.763E+00 0.43
15003 0.00032 163.1 -252.60259 -252.50132 -252.50101 0.762E+00 0.43
15004 0.00032 163.1 -252.60263 -252.50132 -252.50101 0.762E+00 0.42
15005 0.00032 163.1 -252.60266 -252.50132 -252.50101 0.762E+00 0.43
15006 0.00032 163.1 -252.60270 -252.50132 -252.50101 0.762E+00 0.43
15007 0.00032 163.1 -252.60274 -252.50132 -252.50101 0.762E+00 0.43
15008 0.00032 163.1 -252.60277 -252.50132 -252.50101 0.762E+00 0.43
15009 0.00032 163.0 -252.60281 -252.50132 -252.50101 0.762E+00 0.43
15010 0.00032 163.0 -252.60284 -252.50132 -252.50101 0.761E+00 0.43
15011 0.00031 163.0 -252.60287 -252.50132 -252.50101 0.761E+00 0.43
15012 0.00031 162.9 -252.60291 -252.50132 -252.50101 0.761E+00 0.43
15013 0.00031 162.9 -252.60294 -252.50132 -252.50101 0.761E+00 0.43
15014 0.00031 162.8 -252.60297 -252.50132 -252.50101 0.761E+00 0.43
15015 0.00031 162.8 -252.60300 -252.50132 -252.50101 0.761E+00 0.43
15016 0.00031 162.7 -252.60303 -252.50132 -252.50101 0.760E+00 0.43
15017 0.00031 162.7 -252.60305 -252.50132 -252.50101 0.760E+00 0.42
15018 0.00031 162.6 -252.60308 -252.50131 -252.50101 0.760E+00 0.43
15019 0.00031 162.6 -252.60311 -252.50131 -252.50101 0.760E+00 0.43
15020 0.00031 162.5 -252.60313 -252.50131 -252.50101 0.760E+00 0.44
15021 0.00031 162.4 -252.60315 -252.50131 -252.50101 0.760E+00 0.44
15022 0.00031 162.3 -252.60318 -252.50131 -252.50101 0.760E+00 0.44
15023 0.00030 162.3 -252.60320 -252.50131 -252.50101 0.759E+00 0.43
15024 0.00030 162.2 -252.60322 -252.50131 -252.50101 0.759E+00 0.43
15025 0.00030 162.1 -252.60324 -252.50131 -252.50101 0.759E+00 0.42
15026 0.00030 162.0 -252.60326 -252.50131 -252.50101 0.759E+00 0.42
15027 0.00030 162.0 -252.60328 -252.50131 -252.50101 0.759E+00 0.42
15028 0.00030 161.9 -252.60330 -252.50131 -252.50101 0.759E+00 0.43
15029 0.00030 161.8 -252.60332 -252.50130 -252.50101 0.759E+00 0.44
15030 0.00030 161.7 -252.60333 -252.50130 -252.50101 0.758E+00 0.44
15031 0.00030 161.6 -252.60335 -252.50130 -252.50101 0.758E+00 0.43
15032 0.00030 161.5 -252.60336 -252.50130 -252.50101 0.758E+00 0.43
15033 0.00030 161.4 -252.60338 -252.50130 -252.50101 0.758E+00 0.42
15034 0.00030 161.3 -252.60339 -252.50130 -252.50101 0.758E+00 0.43
15035 0.00030 161.3 -252.60340 -252.50130 -252.50101 0.758E+00 0.43
15036 0.00030 161.2 -252.60342 -252.50130 -252.50101 0.757E+00 0.44
15037 0.00030 161.1 -252.60343 -252.50130 -252.50101 0.757E+00 0.44
15038 0.00030 161.0 -252.60344 -252.50130 -252.50101 0.757E+00 0.43
15039 0.00030 160.9 -252.60344 -252.50130 -252.50101 0.757E+00 0.43
15040 0.00030 160.8 -252.60345 -252.50130 -252.50101 0.757E+00 0.42
15041 0.00030 160.7 -252.60346 -252.50130 -252.50101 0.757E+00 0.43
15042 0.00030 160.6 -252.60347 -252.50130 -252.50101 0.757E+00 0.43
15043 0.00030 160.5 -252.60347 -252.50130 -252.50101 0.756E+00 0.43
15044 0.00030 160.4 -252.60348 -252.50130 -252.50101 0.756E+00 0.43
15045 0.00030 160.3 -252.60348 -252.50131 -252.50101 0.756E+00 0.44
15046 0.00030 160.2 -252.60349 -252.50131 -252.50101 0.756E+00 0.43
15047 0.00030 160.2 -252.60349 -252.50131 -252.50101 0.756E+00 0.42
15048 0.00030 160.1 -252.60349 -252.50131 -252.50101 0.756E+00 0.42
15049 0.00030 160.0 -252.60349 -252.50131 -252.50101 0.756E+00 0.43
15050 0.00030 159.9 -252.60349 -252.50131 -252.50101 0.755E+00 0.43
15051 0.00031 159.8 -252.60349 -252.50131 -252.50101 0.755E+00 0.43
15052 0.00031 159.7 -252.60349 -252.50131 -252.50101 0.755E+00 0.43
15053 0.00031 159.6 -252.60348 -252.50131 -252.50101 0.755E+00 0.43
15054 0.00031 159.6 -252.60348 -252.50131 -252.50101 0.755E+00 0.43
15055 0.00031 159.5 -252.60347 -252.50132 -252.50101 0.755E+00 0.42
15056 0.00031 159.4 -252.60347 -252.50132 -252.50101 0.755E+00 0.43
15057 0.00031 159.3 -252.60346 -252.50132 -252.50101 0.755E+00 0.43
15058 0.00031 159.2 -252.60345 -252.50132 -252.50101 0.754E+00 0.43
15059 0.00031 159.2 -252.60344 -252.50132 -252.50101 0.754E+00 0.44
15060 0.00031 159.1 -252.60343 -252.50132 -252.50101 0.754E+00 0.44
15061 0.00032 159.0 -252.60342 -252.50132 -252.50101 0.754E+00 0.43
15062 0.00032 159.0 -252.60341 -252.50132 -252.50101 0.754E+00 0.43
15063 0.00032 158.9 -252.60340 -252.50132 -252.50101 0.754E+00 0.43
15064 0.00032 158.8 -252.60338 -252.50132 -252.50101 0.754E+00 0.43
15065 0.00032 158.8 -252.60337 -252.50132 -252.50101 0.753E+00 0.43
15066 0.00032 158.7 -252.60335 -252.50132 -252.50101 0.753E+00 0.43
15067 0.00032 158.7 -252.60334 -252.50132 -252.50101 0.753E+00 0.43
15068 0.00032 158.6 -252.60332 -252.50132 -252.50101 0.753E+00 0.43
15069 0.00032 158.6 -252.60330 -252.50132 -252.50101 0.753E+00 0.43
15070 0.00032 158.5 -252.60328 -252.50132 -252.50101 0.753E+00 0.43
15071 0.00032 158.5 -252.60326 -252.50132 -252.50101 0.753E+00 0.42
15072 0.00032 158.4 -252.60323 -252.50132 -252.50101 0.753E+00 0.43
15073 0.00031 158.4 -252.60321 -252.50132 -252.50101 0.752E+00 0.44
15074 0.00031 158.4 -252.60319 -252.50132 -252.50101 0.752E+00 0.43
15075 0.00031 158.3 -252.60316 -252.50132 -252.50101 0.752E+00 0.44
15076 0.00031 158.3 -252.60313 -252.50132 -252.50101 0.752E+00 0.43
15077 0.00031 158.3 -252.60311 -252.50132 -252.50101 0.752E+00 0.43
15078 0.00031 158.2 -252.60308 -252.50131 -252.50101 0.752E+00 0.43
15079 0.00031 158.2 -252.60305 -252.50131 -252.50101 0.752E+00 0.43
15080 0.00031 158.2 -252.60302 -252.50131 -252.50101 0.751E+00 0.43
15081 0.00030 158.2 -252.60299 -252.50131 -252.50101 0.751E+00 0.44
15082 0.00030 158.2 -252.60295 -252.50131 -252.50101 0.751E+00 0.43
15083 0.00030 158.2 -252.60292 -252.50131 -252.50101 0.751E+00 0.44
15084 0.00030 158.1 -252.60289 -252.50130 -252.50101 0.751E+00 0.43
15085 0.00030 158.1 -252.60285 -252.50130 -252.50101 0.751E+00 0.43
15086 0.00030 158.1 -252.60281 -252.50130 -252.50101 0.751E+00 0.43
15087 0.00029 158.1 -252.60278 -252.50130 -252.50101 0.751E+00 0.42
15088 0.00029 158.1 -252.60274 -252.50130 -252.50101 0.750E+00 0.43
15089 0.00029 158.1 -252.60270 -252.50130 -252.50101 0.750E+00 0.43
15090 0.00029 158.1 -252.60266 -252.50130 -252.50101 0.750E+00 0.43
15091 0.00029 158.1 -252.60262 -252.50130 -252.50101 0.750E+00 0.43
15092 0.00029 158.1 -252.60258 -252.50129 -252.50101 0.750E+00 0.43
15093 0.00029 158.1 -252.60254 -252.50129 -252.50101 0.750E+00 0.43
............
after about 10000 steps with a time step 4 a.u., the temp is oscillating around 150K, which is the average temperature of the two part.
Here comes the questions: How can I check whether each of the two part is at there set temperature? or how to monitor the temperatures of the two parts separately? Do I need to modify the code? or there is some other software can analyze the trajectory to see the temperature of different parts of a system?
4) after the two parts are at there set temperatures, I want to cancel all the nose thermostat and let the two parts equilibrate by themselves.
Another question is that after I began the CP-MD steps, it took 5000 steps before the atoms start to move(please see the following part of the output). Why does this happen?
......................
3700 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.699E-05 0.45
3701 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.705E-05 0.44
3702 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.711E-05 0.44
3703 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.718E-05 0.44
3704 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.724E-05 0.44
3705 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.730E-05 0.44
3706 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.737E-05 0.44
3707 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.743E-05 0.44
3708 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.749E-05 0.46
3709 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.756E-05 0.44
3710 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.763E-05 0.44
3711 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.769E-05 0.43
3712 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.776E-05 0.43
3713 0.00000 0.0 -252.64042 -252.50101 -252.50101 0.783E-05 0.44
3714 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.790E-05 0.44
3715 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.796E-05 0.44
3716 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.803E-05 0.44
3717 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.810E-05 0.43
3718 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.818E-05 0.43
3719 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.825E-05 0.43
3720 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.832E-05 0.44
3721 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.839E-05 0.45
3722 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.846E-05 0.45
3723 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.854E-05 0.44
3724 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.861E-05 0.43
3725 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.869E-05 0.43
3726 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.876E-05 0.43
3727 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.884E-05 0.44
3728 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.892E-05 0.44
3729 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.900E-05 0.43
3730 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.907E-05 0.44
3731 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.915E-05 0.43
3732 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.923E-05 0.43
3733 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.931E-05 0.43
3734 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.939E-05 0.43
3735 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.948E-05 0.44
3736 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.956E-05 0.44
3737 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.964E-05 0.44
3738 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.973E-05 0.43
3739 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.981E-05 0.43
3740 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.990E-05 0.43
3741 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.998E-05 0.44
3742 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.101E-04 0.44
3743 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.102E-04 0.44
3744 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.102E-04 0.44
3745 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.103E-04 0.44
3746 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.104E-04 0.44
3747 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.105E-04 0.43
3748 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.106E-04 0.43
3749 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.107E-04 0.44
3750 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.108E-04 0.44
3751 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.109E-04 0.44
3752 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.110E-04 0.44
3753 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.111E-04 0.44
3754 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.112E-04 0.44
3755 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.113E-04 0.43
3756 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.114E-04 0.43
3757 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.115E-04 0.44
3758 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.116E-04 0.44
3759 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.117E-04 0.44
3760 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.118E-04 0.44
3761 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.119E-04 0.44
3762 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.120E-04 0.44
3763 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.121E-04 0.43
3764 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.122E-04 0.44
3765 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.123E-04 0.44
3766 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.124E-04 0.43
3767 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.125E-04 0.44
3768 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.126E-04 0.44
3769 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.127E-04 0.43
3770 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.128E-04 0.43
3771 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.130E-04 0.43
3772 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.131E-04 0.43
3773 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.132E-04 0.44
3774 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.133E-04 0.43
3775 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.134E-04 0.44
3776 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.135E-04 0.43
3777 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.137E-04 0.43
3778 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.138E-04 0.44
3779 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.139E-04 0.44
3780 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.140E-04 0.44
3781 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.141E-04 0.44
3782 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.143E-04 0.44
3783 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.144E-04 0.43
3784 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.145E-04 0.43
3785 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.146E-04 0.44
3786 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.148E-04 0.43
3787 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.149E-04 0.43
3788 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.150E-04 0.43
3789 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.152E-04 0.44
3790 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.153E-04 0.44
3791 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.154E-04 0.44
3792 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.156E-04 0.43
3793 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.157E-04 0.43
3794 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.158E-04 0.43
3795 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.160E-04 0.45
3796 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.161E-04 0.44
3797 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.162E-04 0.45
3798 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.164E-04 0.44
3799 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.165E-04 0.43
3800 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.167E-04 0.43
3801 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.168E-04 0.44
3802 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.170E-04 0.44
3803 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.171E-04 0.44
3804 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.173E-04 0.44
3805 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.174E-04 0.44
3806 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.176E-04 0.44
3807 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.177E-04 0.43
3808 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.179E-04 0.43
3809 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.180E-04 0.44
3810 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.182E-04 0.44
3811 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.183E-04 0.43
3812 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.185E-04 0.44
3813 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.187E-04 0.44
3814 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.188E-04 0.44
3815 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.190E-04 0.43
3816 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.192E-04 0.43
3817 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.193E-04 0.44
3818 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.195E-04 0.44
3819 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.197E-04 0.44
3820 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.198E-04 0.44
3821 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.200E-04 0.43
3822 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.202E-04 0.43
3823 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.204E-04 0.43
3824 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.205E-04 0.43
3825 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.207E-04 0.44
3826 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.209E-04 0.44
3827 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.211E-04 0.44
3828 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.213E-04 0.43
3829 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.214E-04 0.43
3830 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.216E-04 0.43
3831 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.218E-04 0.43
3832 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.220E-04 0.44
3833 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.222E-04 0.44
3834 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.224E-04 0.44
3835 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.226E-04 0.44
3836 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.228E-04 0.43
3837 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.230E-04 0.43
3838 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.232E-04 0.43
3839 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.234E-04 0.43
3840 0.00000 0.1 -252.64042 -252.50101 -252.50101 0.236E-04 0.44
3841 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.238E-04 0.44
3842 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.240E-04 0.44
3843 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.242E-04 0.44
3844 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.244E-04 0.44
3845 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.246E-04 0.44
3846 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.249E-04 0.44
3847 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.251E-04 0.44
3848 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.253E-04 0.44
3849 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.255E-04 0.44
3850 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.257E-04 0.44
3851 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.260E-04 0.44
3852 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.262E-04 0.43
3853 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.264E-04 0.43
3854 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.266E-04 0.43
3855 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.269E-04 0.43
3856 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.271E-04 0.44
3857 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.274E-04 0.44
3858 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.276E-04 0.43
3859 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.278E-04 0.43
3860 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.281E-04 0.43
3861 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.283E-04 0.43
3862 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.286E-04 0.44
3863 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.288E-04 0.44
3864 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.291E-04 0.44
3865 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.293E-04 0.45
3866 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.296E-04 0.43
3867 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.298E-04 0.43
3868 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.301E-04 0.44
3869 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.304E-04 0.44
3870 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.306E-04 0.43
3871 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.309E-04 0.44
3872 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.312E-04 0.44
3873 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.314E-04 0.43
3874 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.317E-04 0.44
3875 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.320E-04 0.43
3876 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.323E-04 0.44
3877 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.325E-04 0.44
3878 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.328E-04 0.44
3879 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.331E-04 0.45
3880 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.334E-04 0.44
3881 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.337E-04 0.43
3882 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.340E-04 0.43
3883 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.343E-04 0.43
3884 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.346E-04 0.43
3885 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.349E-04 0.44
3886 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.352E-04 0.44
3887 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.355E-04 0.44
3888 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.358E-04 0.43
3889 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.361E-04 0.43
3890 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.364E-04 0.43
3891 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.367E-04 0.43
3892 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.371E-04 0.44
3893 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.374E-04 0.44
3894 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.377E-04 0.43
3895 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.380E-04 0.44
3896 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.384E-04 0.43
3897 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.387E-04 0.43
3898 0.00000 0.2 -252.64042 -252.50101 -252.50101 0.391E-04 0.43
3899 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.394E-04 0.43
3900 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.397E-04 0.44
3901 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.401E-04 0.43
3902 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.404E-04 0.44
3903 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.408E-04 0.44
3904 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.411E-04 0.43
3905 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.415E-04 0.43
3906 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.419E-04 0.43
3907 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.422E-04 0.44
3908 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.426E-04 0.44
3909 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.430E-04 0.45
3910 0.00000 0.3 -252.64042 -252.50101 -252.50101 0.433E-04 0.44
..........................
Here is my input file:
&INFO
64 SI atoms half of which is nose to 100K, and the
other half set to 200K
&END
&CPMD
MOLECULAR DYNAMICS CP
RESTART WAVEFUNCTION COORDINATES RESTART
TRAJECTORY XYZ
NOSE IONS CAFES
2
1 32 200.0 1500
33 64 100.0 1500
NOSE ELECTRONS
0.00045 5000
PRINT FORCES ON
MAXSTEP
80000
TIMESTEP
4.0
STORE
5000
&END
&DFT
FUNCTIONAL LDA
&END
&SYSTEM
SYMMETRY
6
SCALE S=2
CELL
20.526204 1.0 1.0 0 0 0
CUTOFF
20.0
&END
&ATOMS
*SI_MT_LDA KLEINMAN-BYLANDER
LMAX=P
64
0.50 1.00 0.50
1.00 0.50 0.50
0.50 0.50 0.00
1.00 1.00 0.00
.......
1.25 1.25 1.25
1.25 1.75 1.75
1.75 1.75 1.25
&END
&BASIS
PSEUDO AO 2
0 1
&END
Sorry for the long email! Any suggestion or advice would be greatly appreciated!
Regards,
T.Luo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20070225/0a11d8bb/attachment.html
More information about the CPMD-list
mailing list