thermal pressure

[tao liu]

Dear All,

By running a NVT simulation, CP2K will print the pressure in to the file 
'project-1.ener', like the following
#  Step  Time [fs]      xx [bar]                      xy [bar]              
          xz [bar]                         yx [bar]                      yy 
[bar]                       yz [bar]                            zx 
[bar]                           zy [bar]                 zz [bar]
       0       0.000  1064578.2976224266      393.0334195931    
-2952.1604421781      393.0334195931  1063067.8112019850    
10453.0258043235    -2952.1604421781    10453.0258043235  1054955.8788537667
       1       1.000  1062459.4431753978     -738.6124395175    
-2226.6399678415     -738.6124395175  1060927.9767396245     
9796.4994746059    -2226.6399678415     9796.4994746059  1055623.6620357274
       2       2.000  1058609.2872197884    -1928.0860185891     
-943.0112050349    -1928.0860185891  1057183.0360142407     
8843.3045590519     -943.0112050349     8843.3045590519  1055119.2030259913
       3       3.000  1053604.1788011419    -3049.6247155775      
645.8926021404    -3049.6247155775  1052244.6005771249     
7514.0047433777      645.8926021404     7514.0047433777  1053653.4824451280
       4       4.000  1047845.0680059288    -4005.4952738106     
2414.3792033374    -4005.4952738106  1046546.9873221695     
5879.1779313059     2414.3792033374     5879.1779313059  1051482.1197046421
       5       5.000  1041739.7580735895    -4716.7004733902     
4223.9990412148    -4716.7004733902  1040573.0560977190     
4023.0511551252     4223.9990412148     4023.0511551252  1048831.3091881827
       6       6.000  1035648.5828681698    -5133.4078097632     
5948.5411714380    -5133.4078097632  1034797.2765795692     
2026.9232989600     5948.5411714380     2026.9232989600  1045977.1332000722
       7       7.000  1029896.5951484275    -5241.1110956931     
7488.4821596996    -5241.1110956931  1029593.2963086528      
-26.9995486058     7488.4821596996      -26.9995486058  1043152.4512769288
       8       8.000  1024699.5500413852    -5056.2223729264     
8772.0829584977    -5056.2223729264  1025266.3655702849    
-2059.2805941120     8772.0829584977    -2059.2805941120  1040511.4356451809
       9       9.000  1020220.4653487561    -4630.2850386626     
9747.0209488053    -4630.2850386626  1022001.9907576736    
-4004.6134983884     9747.0209488053    -4004.6134983884  1038122.2749221510
      10      10.000  1016549.0150435593    -4027.4923885628    
10397.5997099365    -4027.4923885628  1019867.2841926892    
-5796.6544808514    10397.5997099365    -5796.6544808514  1036072.9670003771

Could anyone tell me if these pressure values include the thermal pressure 
or not? Thanks.

Tao
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