[Pw_forum] error during scf calculation
Dear all QE users I am new in quantum espresso. During the calculation of cohesive energy of Al, I am getting the following error. Calculation stops in few minutes. Please help me to overcome this problem "Al-EC.sh: Line 12: 3194 Killed" Thanks and regards, Dhaval Satikunvar Department of Physics, Sardar Patel University, Vallabh Vidyanagar.-388120. Gujarat. India. Phone: 09426279465 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] error in scf total energy calculation
Hi, I am working on Quantum espresso -6.1 installed on linux ubuntu 16.04. However, on running the program for scf calculation, I am getting the following error on the terminal. "Operating system error: Cannot allocate memory Allocation would exceed memory limit". Please suggest me a possible way to troubleshoot. -- Dhaval Satikunvar Department of Physics, Sardar Patel University, VVN PIN: 388120 Phone: 09426279465 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] error in total energy calculation
Dear all, I am new to quantum espresso. I have done a few calculations on total energy of cubic structures and I am getting results. While calculating energy of rhombohedral structure, I am getting zig zag in total energy - lattice parameter data instead of a sharp minimum. I am keeping a=b=c and alpha=beta=gamma= 89'30" sat this stage. Please help me to rectify this error. Output file is pasted below. First column is lattice parameter and second is corresponding energy. 6.1 -120.559917 6.2 -120.603774 6.3 -120.623712 6.4 -120.659428 6.5 -120.679109 6.6 -120.676959 6.7 -120.689501 6.8 -120.729527 6.9 -120.749782 7.0 -120.784868 7.1 -120.770751 *7.2 -120.7465997.3 -120.8205017.4 -120.7765957.5 -120.775767* Thanks in anticipation -- Dhaval Satikunvar Department of Physics, Sardar Patel University, VVN PIN: 388120 Phone: 09426279465 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
