In addition to what Giovanni wrote, I do not recommend using VESTA for generating data for further processing. It is meant to produce pretty pictures (which it does rather well), and that means it tends to include atoms from neighbouring images to make the unit cell look "complete". This causes overlaps.
Regards Jure On Tue, 17 Nov 2015 21:07:26 +0000 tomy tunde <[email protected]> wrote: > Dear All, > I tried to build a supercell with VESTA for MgB2 and I was have this > error. > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 from cdiaghg : error # 129 > diagonalization (ZHEGV*) failed > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Although, I tried to fixed the problem based on past post on this > medium but it seems to be a difficult task. > > Initial, I did some electronic structure calculations base on three > atomic positions which are in agreement with previous works on it. > However, the problem started when I tried to build a supercell of 30 > atoms with VESTA in order for me to dope it with other element, I was > having this error message posted above. I will appreciate if anyone > can tell me what is wrong with my input file or how I can go about > solving this particular task. I appreciate all your kind gesture as I > await your response. The input file is given below: > > &control > calculation = 'scf' > restart_mode='from_scratch' > prefix='MgB2', > pseudo_dir = '/home/work/espresso-5.0/pseudo/', > outdir='./' > / > &system > ibrav=4, > celldm(1)=11.66, > celldm(3)=1.14, > nat=30, > ntyp=2, > ecutwfc =35.0, > ecutrho =350.0, > occupations= 'smearing', > degauss= 0.03, > smearing= 'cold', > / > &electrons > mixing_beta = 0.7 > conv_thr = 1.0d-12 > diagonalization = 'cg' > / > ATOMIC_SPECIES > Mg 24.3 Mg.pbe-n-rrkjus.UPF > B 10.8 B.pbe-n-rrkjus.UPF > ATOMIC_POSITIONS {angstrom} > Mg 0.000000 0.000000 0.000000 > Mg -0.000000 -0.000000 1.000000 > Mg -0.000000 1.000000 0.000000 > Mg -0.000000 1.000000 1.000000 > Mg 1.000000 0.000000 0.000000 > Mg 1.000000 -0.000000 1.000000 > Mg 1.000000 1.000000 0.000000 > Mg 1.000000 1.000000 1.000000 > B -0.000000 0.577350 0.571000 > B 1.000000 0.577350 0.571000 > B 0.422650 0.422650 0.571000 > B 0.577350 0.000000 0.571000 > B 0.577350 1.000000 0.571000 > B -0.000000 0.422650 0.571000 > B 1.000000 0.422650 0.571000 > B 0.577350 0.577350 0.571000 > B 0.422650 0.000000 0.571000 > B 0.422650 1.000000 0.571000 > B 0.500000 0.288680 0.571000 > B 0.711320 0.211320 0.571000 > B 0.788680 0.500000 0.571000 > B 0.500000 0.711320 0.571000 > B 0.288680 0.788680 0.571000 > B 0.211320 0.500000 0.571000 > B 0.711320 0.500000 0.571000 > B 0.788680 0.288680 0.571000 > B 0.500000 0.211320 0.571000 > B 0.288680 0.500000 0.571000 > B 0.211320 0.711320 0.571000 > B 0.500000 0.788680 0.571000 > K_POINTS {automatic} > 18 18 9 0 0 0 > > > With best regards,Adeniji Rasaki [email protected] > > > Reply, Reply All or Forward | More _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
