[Pw_forum] Fwd: Getting Error in routine rdiaghg (335): S matrix not positive definite
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Fri Jan 10 21:33:52 CET 2014
Dear Manu,
I don't know this structure, but here some questions:
1) Are you sure that the coordinates are in units of 'crystal' vectors?
(Ångström?)
2) In that case you would have coordinates from -3.031 to 3.031 (like the
length of 'B'): Maybe you have multiple unit cells along that direction?
3a) After twose changes there are still overlapping atoms: Are you sure
about the value of 'A'? Or that there are not too many oxygen atoms?
(Hint: The system is currently not stoichiometric)
3b) To me the system looks rather two-dimensional; would you need (more)
vacuum in some direction?
3c) Or, there was another problem generating the coordinates
4) Another comment: 'conv_thr = 5.D-14' is exaggerating quite a lot, I
tend to use more something like 1e-9, for initial relaxation even much
looser value would do
Sorry if I have misunderstood or given wrong suggestions. No warranty,
pardon.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut für Chemie der Universität Zürich, CH-8057 Zürich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Fri, 10 Jan 2014, Manu Hegde wrote:
>
> Hello All,
>
> I am able to do band structure calculations for bulk beta-Ga2O3 system and it agrees well with the published results. Thanks for your help. Now I am trying to use same
> method for 1-D Ga2O3 (nanowire) with supercell along (010) direction with 54 atoms. I am getting following error. I have checked my crystal structure with Xcrysden, I
> have attached (PNG format), looks okay to me. Is it related to computer memory issue?
>
> My input file,
>
>
> &CONTROL
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> outdir = '/host/Qexpress/espresso-5.0.2/bin/ga203_nband/' ,
> pseudo_dir = '/host/Qexpress/espresso-5.0.2/pseudo/' ,
> prefix = 'newband' ,
> verbosity = 'high' ,
> /
> &SYSTEM
> ibrav = -12,
> A = 12.208 ,
> B = 3.031 ,
> C = 5.751 ,
> cosAB = 0 ,
> cosAC = -0.23 ,
> cosBC = 0 ,
> nat = 54,
> ntyp = 2,
> ecutwfc = 70 ,
> ecutrho = 800 ,
> nosym = .true. ,
> nbnd = 100,
> tot_charge = 0.000000,
> occupations = 'smearing' ,
> degauss = 0.01 ,
> smearing = 'gaussian' ,
> exxdiv_treatment = 'gygi-baldereschi' ,
> /
> &ELECTRONS
> electron_maxstep = 100,
> conv_thr = 5.D-14 ,
> startingpot = 'file' ,
> startingwfc = 'atomic' ,
> mixing_mode = 'local-TF' ,
> mixing_beta = 0.7 ,
> mixing_ndim = 10,
> diagonalization = 'david' ,
> tqr = .false. ,
> /
> ATOMIC_SPECIES
> Ga 69.72300 Ga.pbe-n-van.UPF
> O 15.99400 O.pbe-van_ak.UPF
> ATOMIC_POSITIONS crystal
> Ga 0.033560000 -3.031000000 4.443290000 1 1 1
> Ga 0.033560000 0.000000000 4.443290000 1 0 1
> Ga 0.033560000 3.031000000 4.443290000 1 1 1
> Ga 6.137560000 -1.515500000 4.443290000 1 1 1
> Ga 6.137560000 1.515500000 4.443290000 1 1 1
> Ga 10.819210000 -3.031000000 1.145750000 1 1 1
> Ga 10.819210000 0.000000000 1.145750000 1 0 1
> Ga 10.819210000 3.031000000 1.145750000 1 1 1
> Ga 4.715210000 -1.515500000 1.145750000 1 1 1
> Ga 4.715210000 1.515500000 1.145750000 1 1 1
> Ga 3.234640000 -3.031000000 3.828490000 1 1 1
> Ga 3.234640000 0.000000000 3.828490000 1 1 1
> Ga 3.234640000 3.031000000 3.828490000 1 1 1
> Ga 9.338640000 -1.515500000 3.828490000 1 1 1
> Ga 9.338640000 1.515500000 3.828490000 1 1 1
> Ga 7.618130000 -3.031000000 1.760550000 1 1 1
> Ga 7.618130000 0.000000000 1.760550000 1 1 1
> Ga 7.618130000 3.031000000 1.760550000 1 1 1
> Ga 1.514130000 -1.515500000 1.760550000 1 1 1
> Ga 1.514130000 1.515500000 1.760550000 1 1 1
> O 1.879000000 -3.031000000 0.609210000 1 1 1
> O 1.879000000 0.000000000 0.609210000 1 0 1
> O 1.879000000 3.031000000 0.609210000 1 1 1
> O 7.983000000 -1.515500000 0.609210000 1 1 1
> O 7.983000000 1.515500000 0.609210000 1 1 1
> O 8.973770000 -3.031000000 4.979830000 1 1 1
> O 8.973770000 0.000000000 4.979830000 1 1 1
> O 8.973770000 3.031000000 4.979830000 1 1 1
> O 2.869770000 -1.515500000 4.979830000 1 1 1
> O 2.869770000 1.515500000 4.979830000 1 1 1
> O 5.711950000 -3.031000000 1.414030000 1 1 1
> O 5.711950000 0.000000000 1.414030000 1 0 1
> O 5.711950000 3.031000000 1.414030000 1 1 1
> O -0.392050000 -1.515500000 1.414030000 1 1 1
> O 11.815950000 -1.515500000 1.414030000 1 1 1
> O -0.392050000 1.515500000 1.414030000 1 1 1
> O 11.815950000 1.515500000 1.414030000 1 1 1
> O 5.140820000 -3.031000000 4.175010000 1 1 1
> O 5.140820000 0.000000000 4.175010000 1 0 1
> O 5.140820000 3.031000000 4.175010000 1 1 1
> O -0.963180000 -1.515500000 4.175010000 1 1 1
> O 11.244820000 -1.515500000 4.175010000 1 1 1
> O -0.963180000 1.515500000 4.175010000 1 1 1
> O 11.244820000 1.515500000 4.175010000 1 1 1
> O 9.501390000 -3.031000000 2.453590000 1 1 1
> O 9.501390000 0.000000000 2.453590000 1 0 1
> O 9.501390000 3.031000000 2.453590000 1 1 1
> O 3.397390000 -1.515500000 2.453590000 1 1 1
> O 3.397390000 1.515500000 2.453590000 1 1 1
> O 1.351380000 -3.031000000 3.135450000 1 1 1
> O 1.351380000 0.000000000 3.135450000 1 0 1
> O 1.351380000 3.031000000 3.135450000 1 1 1
> O 7.455380000 -1.515500000 3.135450000 1 1 1
> O 7.455380000 1.515500000 3.135450000 1 1 1
> K_POINTS gamma
>
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