[QE-users] Error in routine cdiaghg (3448): S matrix not positive definite
Natalia Kireeva
nkireeva at gmail.com
Fri Dec 6 11:04:42 CET 2019
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
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Li 47.90000 Li.pbe-s-kjpaw_psl.1.0.0.UPF
O 15.99900 O.pbe-n-kjpaw_psl.1.0.0.UPF
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K_POINTS automatic
2 2 1 1 1 1
_____________________________________________________
Natalia KIREEVA, PhD,
Frumkin Insitute of Physical Chemistry and Electrochemistry RAS
tel. (+7) 916-8257704
e-mail: nkireeva at gmail.com; kireeva at phyche.ac.ru
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