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<span style="font-size: 10pt;">Hi all,</span><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;">I am attaching here two files input and output for Be. Plz let me know where is the problem in control in input file? I hope for some corrections in my input file, especially in control.</div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><div style="font-size: 10pt;">&control</div><div style="font-size: 10pt;">calculation = 'scf'</div><div style="font-size: 10pt;">outdir = './tmp/'</div><div style="font-size: 10pt;">prefix = 'be0001'</div><div style="font-size: 10pt;">forc_conv_thr = 1.0 D-3</div><div style="font-size: 10pt;">etot_conv_thr = 1.0 D-4</div><div style="font-size: 10pt;">tprnfor = .true.</div><div style="font-size: 10pt;">nstep = 2</div><div style="font-size: 10pt;">/</div><div style="font-size: 10pt;">&system</div><div style="font-size: 10pt;">ibrav = 4</div><div style="font-size: 10pt;">celldm(1) = 4.247</div><div style="font-size: 10pt;">celldm(3) = 16.0</div><div style="font-size: 10pt;">nat = 12</div><div style="font-size: 10pt;">ntyp = 1</div><div style="font-size: 10pt;">nbnd = 20</div><div style="font-size: 10pt;">occupations = 'smearing'</div><div style="font-size: 10pt;">smearing = 'marzari-vanderbilt'</div><div style="font-size: 10pt;">degauss = 0.05</div><div style="font-size: 10pt;">ecutwfc = 22.0</div><div style="font-size: 10pt;">/</div><div style="font-size: 10pt;">&electrons</div><div style="font-size: 10pt;">/</div><div style="font-size: 10pt;">ATOMIC_SPECIES</div><div style="font-size: 10pt;">Be 1.0 Be.pbe-rrkjus.UPF</div><div style="font-size: 10pt;">ATOMIC_POSITIONS alat</div><div style="font-size: 10pt;">Be 0.000000000 -0.288675135 4.359667099</div><div style="font-size: 10pt;">Be 0.000000000 &n
bsp; 0.288675135 3.548485449</div><div style="font-size: 10pt;">Be 0.000000000 -0.288675135 2.754655986</div><div style="font-size: 10pt;">Be 0.000000000 0.2886755135 1.965554700</div><div style="font-size: 10pt;">Be 0.000000000 0.288675135 1.965554700</div><div style="font-size: 10pt;">Be 0.000000000 -0.288675135 1.178901500</div><div style="font-size: 10pt;">Be 0.000000000 0.288675135 0.392919700</div><div style="font-size: 10pt;">Be 0.000000000 -0.288675135 -0.392919700</div><div style="font-size: 10pt;">Be 0.000000000 0.2886755135 -1.178901500</div><div style="font-size: 10pt;">Be 0.000000000 -0.288675135 -1.965554700</div><div style="font-size: 10pt;">Be 0.000000000 0.288675135 -2.754655986</div><div style="font-size: 10pt;">Be 0.000000000 -0.288675135 3.548485449</div><div style="font-size: 10pt;">Be 0.000000000 0.288675135 -4.359667099</div><div style="font-size: 10pt;">K-POINTS automatic</div><div style="font-size: 10pt;">15 15 1 0 0 0</div><div><br></div></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; fo
nt-size: 10pt;">Be_pw.in:</div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div><div> stopping ...</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (19):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;">Regards</div><div style="font-family: Dotum; font-size: 10pt;"><br></div><div style="font-family: Dotum; font-size: 10pt;">Mahesh Bhatt</div><div style="font-family: Dotum; font-size: 10pt;">Postdoc</div><div style="font-family: Dotum; font-size: 10pt;">UNIST, Korea</div>
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