Dear QE users and developers I do Fermi surface calculation and I got an error message: "Error in routine cdiaghg (126): S matrix not positive definite" I note that in some crystal geometries I got this message and in other geometries I didn't got this error and the Fermi surface looks fine and reasonable.
This is the input file: &control calculation='bands' restart_mode='from_scratch', prefix='ti', pseudo_dir='/home/uriargaman/QE/espresso-5.1/pseudo/', outdir='/home/uriargaman/tmp31971/TMP_FS/', tstress = .true. , tprnfor = .true. , verbosity='high', / &system ibrav= 4, celldm(1) =5.48090015121, celldm(3) =1.6120416161 , nat= 2, ntyp= 1, ecutwfc =50,ecutrho=500, occupations='smearing', smearing="methfessel-paxton", degauss=0.01, nbnd=16 / &electrons conv_thr = 1.0d-9, electron_maxstep=1000 mixing_beta = 0.7d0, / ATOMIC_SPECIES Ti 47.9 Ti.bp-sp-van_ak.UPF ATOMIC_POSITIONS (crystal) Ti 0.666666666 0.333333333 0.250000000 0 0 0 Ti 0.333333333 0.666666666 0.750000000 K_POINTS 4913 .... What can be the problem and how can I solve it? Thank you in advance Uri Argaman Ben-Gurion University Israel
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