<div dir="ltr">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 </div>