Dear Quantum Espresso Community,
We try to launch pw.x (Quantum Espresso 6.4.1) for the calculations of the garnet-structured compound LLZO varying the lattice constant to assess the impact of strain. The aim of our calculations is to assess the possibility stabilizing the cubic polymorph of LLZO by the applied tensile or compressive strain. The calculations are interrrupted by the error message: Error in routine cdiaghg (3448): S matrix not positive definite We try to launch the calculations using different lattice constants, different ways of atomic coordinates description, varying the kinetic energy cut-off, changing the pseudopotentials as well as the number of k-points. The text of error is always the same the number of error can differ (here, 3448). We would be grateful for your help. &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/wakeup/Playground/qe-6.4.1/' , wfcdir = '/home/wakeup/Playground/qe-6.4.1/' , pseudo_dir = '/home/wakeup/Playground/qe-6.4.1/pseudo/pslibrary-master/pbe/PSEUDOPOTENTIALS/' , prefix = 'LLZO' , disk_io = 'high' , verbosity = 'high' , / &SYSTEM ibrav = 3, celldm(1) = 12.965, nat = 485, ntyp = 4, ecutwfc = 100 , ecutrho = 400 , / &ELECTRONS / ATOMIC_SPECIES La 138.91000 La.pbe-spdfn-kjpaw_psl.1.0.0.UPF Zr 92.91000 Zr.pbe-spn-kjpaw_psl.1.0.0.UPF Li 47.90000 Li.pbe-s-kjpaw_psl.1.0.0.UPF O 15.99900 O.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS angstrom O 1.300907000 2.534301000 3.656041000 O 11.682194000 10.448799000 9.327059000 O 5.190643000 10.448799000 10.147591000 O 7.792457000 2.534301000 2.835509000 O 11.682194000 9.025850000 2.835509000 O 1.300907000 3.957249000 10.147591000 O 7.792457000 3.957249000 9.327059000 O 5.190643000 9.025850000 3.656041000 O 3.656041000 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automatic 2 2 1 1 1 1 _____________________________________________________ Natalia KIREEVA, PhD, Frumkin Insitute of Physical Chemistry and Electrochemistry RAS tel. (+7) 916-8257704 e-mail: [email protected]; [email protected]
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