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 :- [email protected]
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