It's a known problem that occurs with some utrasoft pseudopotentials, but it doesn't have a simple solution, unfortunately
Paolo On Wed, 2015-01-21 at 17:28 +0200, Uri Argaman wrote: > 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 > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
