[Pw_forum] (no subject)

[tomy tunde]

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 Idowurskadeniji at yahoo.com

 
 Reply, Reply All or Forward  |  More
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20151117/782f503c/attachment.html>