V(xc)+E(xc) = XCENC not same
Posted: Wed Sep 19, 2007 4:18 am
Hi,
I am doing the same run on two different parallel machines on 4 CPU's each one build on xeon processor and another on 2 dual Opteron machine. All the values in the Free energy of the ion-electron system below, are the same except
V(xc)+E(xc) = XCENC
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2219.11116875
Ewald energy TEWEN = -24693.41994369
-1/2 Hartree DENC = -6333.65344275
-V(xc)+E(xc) XCENC = 806.77569300
PAW double counting = 18439.13923259 -17825.34637919
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -609.51666535
atomic energy EATOM = 29088.32474472
---------------------------------------------------
free energy TOTEN = 1091.41440808 eV
What could be the reason for this difference and what does the term V(xc), E(xc) and XCENC mean?
I am doing the same run on two different parallel machines on 4 CPU's each one build on xeon processor and another on 2 dual Opteron machine. All the values in the Free energy of the ion-electron system below, are the same except
V(xc)+E(xc) = XCENC
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2219.11116875
Ewald energy TEWEN = -24693.41994369
-1/2 Hartree DENC = -6333.65344275
-V(xc)+E(xc) XCENC = 806.77569300
PAW double counting = 18439.13923259 -17825.34637919
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -609.51666535
atomic energy EATOM = 29088.32474472
---------------------------------------------------
free energy TOTEN = 1091.41440808 eV
What could be the reason for this difference and what does the term V(xc), E(xc) and XCENC mean?