[Pw_forum] (no subject)

[tomy tunde]

Dear Giovanni,I appreciated your corrections you made for me on what i send.Sir, i have used visualization software with xcrysden at 2x2x2 but i changed the pseudopotential of Mg but it gave me error as shown below %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from check_atoms : error #         1
     atoms #   1 and #   4 overlap!Sir i need further assistance for it with my new scf and xsf file attach&control
      calculation = 'scf'
      restart_mode='from_scratch'
      prefix='MgB2',
pseudo_dir = '/home/adeniji/espresso-5.0/pseudo/', 
     outdir='./'
/
&system
     ibrav=4,
     celldm(1)=5.845,
     celldm(3)=1.155,
     nat=43,
      ntyp=2,   
     ecutwfc =45.0,
     ecutrho = 450.0,
      occupations= 'smearing',
     degauss= 0.03,
      smearing= 'cold',
 /
  &electrons
      mixing_beta = 0.7
     conv_thr =  1.0d-12
/
 ATOMIC_SPECIES
  Mg 24.31  Mg.pbe-sp-rrkjus.UPF
  B  10.81  B.pbe-n-rrkjus.UPF
ATOMIC_POSITIONS  {ANGSTROM}
   Mg    0.0000000000    0.0000000000    0.0000000000
    B   -0.0000000000    1.7857663930    1.7661255920
    B    1.5465197830    0.8928986620    1.7661255920
   Mg    0.0000000000    0.0000000000    3.5724606980
    B   -0.0000000000    1.7857663930    5.3385862900
    B    1.5465197830    0.8928986620    5.3385862900
   Mg    0.0000000000    0.0000000000    7.1449213960
   Mg   -1.5465197830    2.6786508380    0.0000000000
    B   -1.5465197830    4.4644172310    1.7661255920
    B   -0.0000000000    3.5715495000    1.7661255920
   Mg   -1.5465197830    2.6786508380    3.5724606980
    B   -1.5465197830    4.4644172310    5.3385862900
    B   -0.0000000000    3.5715495000    5.3385862900
   Mg   -1.5465197830    2.6786508380    7.1449213960
   Mg   -3.0930395660    5.3573016760    0.0000000000
   Mg   -3.0930395660    5.3573016760    3.5724606980
   Mg   -3.0930395660    5.3573016760    7.1449213960
   Mg    3.0930395650    0.0000000000    0.0000000000
    B    3.0930395650    1.7857663930    1.7661255920
    B    4.6395593480    0.8928986620    1.7661255920
   Mg    3.0930395650    0.0000000000    3.5724606980
    B    3.0930395650    1.7857663930    5.3385862900
    B    4.6395593480    0.8928986620    5.3385862900
   Mg    3.0930395650    0.0000000000    7.1449213960
   Mg    1.5465197820    2.6786508380    0.0000000000
    B    1.5465197820    4.4644172310    1.7661255920
    B    3.0930395650    3.5715495000    1.7661255920
   Mg    1.5465197820    2.6786508380    3.5724606980
    B    1.5465197820    4.4644172310    5.3385862900
    B    3.0930395650    3.5715495000    5.3385862900
   Mg    1.5465197820    2.6786508380    7.1449213960
   Mg   -0.0000000010    5.3573016760    0.0000000000
   Mg   -0.0000000010    5.3573016760    3.5724606980
   Mg   -0.0000000010    5.3573016760    7.1449213960
   Mg    6.1860791300    0.0000000000    0.0000000000
   Mg    6.1860791300    0.0000000000    3.5724606980
   Mg    6.1860791300    0.0000000000    7.1449213960
   Mg    4.6395593470    2.6786508380    0.0000000000
   Mg    4.6395593470    2.6786508380    3.5724606980
   Mg    4.6395593470    2.6786508380    7.1449213960
   Mg    3.0930395640    5.3573016760    0.0000000000
   Mg    3.0930395640    5.3573016760    3.5724606980
   Mg    3.0930395640    5.3573016760    7.1449213960
K_POINTS {automatic}
12 12 6 0 0 0
Thanks your assistanceADENIJI RASAKI IDOWU
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