[Pw_forum] ZHEGV ERROR

[Giovanni Cantele]

There is an evident problem with your input: the ATOMIC_POSITIONS card is wrong, because it corresponds to Mg-Mg distance of ~ 1 A and Mg-B distance of ~ 0.7 A that do not look reasonable to me. So either the positions are all wrong or the units are wrong. Maybe you intended crystal units? In the case the present positions should be revised as well, because in crystal units atoms such as 
Mg          0.000000  0.000000  0.000000
Mg          -0.000000  -0.000000  1.000000
are equivalent.

I suggest to use visualization software, XCrysDen is usually quite helpful, being able to open directly Quantum-Espresso input/output files.

Giovanni

> On 17 Nov 2015, at 22:07, tomy tunde <rskadeniji at yahoo.com> 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 Idowu
> rskadeniji at yahoo.com
> 
> 
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