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?
(?ngstr?m?)
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 f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
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
>
