thermal pressure

[Marcella Iannuzzi]

Dear Tao, 
the stress tensor printed in the *.stress file (not *.ener) includes both 
the kinetic and the viral terms.
regards
Marcella

On Friday, July 10, 2015 at 10:40:47 AM UTC+2, tao liu wrote:
>
> 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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