Hi, I was running an SCF calculation from QE on High Performance Cluster using 20 processors when it gave the following error:- no-G vectors found. I tried reducing the no of processors to 1 but then it gave the error:- Error in routine cdiaghg S matrix not positive definite. The input is :- &CONTROL calculation = 'scf' , pseudo_dir = '/home/vishalgupta/GB' , / &SYSTEM ibrav = 2, celldm(1) = 3.52, nat = 47, ntyp = 1, ecutwfc = 20 , / &ELECTRONS mixing_beta = 0.7 , diagonalization = 'cg' , / ATOMIC_SPECIES Ni 58.69340 Ni.pz-hgh.UPF ATOMIC_POSITIONS alat Ni 14.934095219 4.978031740 10.000000000 ... K_POINTS automatic 6 6 6 0 0 0
Thank You Vishal Gupta B.Tech. 2nd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- vishal.gu...@iitrpr.ac.in
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