thermal pressure

tao liu liut... at gmail.com
Thu Jul 16 09:27:52 CEST 2015


Thanks.

On Wednesday, July 15, 2015 at 1:27:18 PM UTC+1, Marcella Iannuzzi wrote:
>
> 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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