<div dir="ltr">
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">Dear All !<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">Would be grateful if somebody can help in converting VASP
CONTCAR file to Quantum Espresso input file. I have already tried using ibrav=0
and ibrav=6 but getting error. I am attaching down below both CONTCAR and my
attempted input file. Kindly point out mistake wherever possible<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">………………………………………<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">VASP input file<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">……………………………………..<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">Vasp-file<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>1.00000000000000<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>2.8656953877140658<span>
</span>0.000000<span> </span>0.00000<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.000000<span> </span>2.8656953954702842<span> </span>0.00000<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.000000<span> </span>0.00000<span>
</span>14.5687674940416922<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>**<span> </span>**<span>
</span>** <span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>5<span> </span>3<span>
</span>3<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">Direct<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>0.0000192692689512<span>
</span>0.0000193149041301 -0.0253111824898425<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>0.5000071502138721<span>
</span>0.5000071328622521<span> </span>0.0658904911888835<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>0.0000006585860885<span>
</span>0.0000005834590312<span>
</span>0.1666816777950017<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>0.5000045513131905<span>
</span>0.5000044294604946<span>
</span>0.2674877725929466<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>0.0000141020522640<span>
</span>0.0000139458087178<span>
</span>0.3586520540557601<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>0.4999949082703968<span>
</span>0.4999943883341108<span>
</span>0.5110114048024905<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.0000029386433817<span> </span>0.0000030412347271<span> </span>0.6666640608352582<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>0.5000007705108729<span>
</span>0.5000013733071873<span>
</span>0.8222013593108685<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>-0.0000107135629075
-0.0000110927390669<span> </span>0.5146809763675351<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>0.4999845524255632<span>
</span>0.4999846220443415<span>
</span>0.6666859792830676<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>-0.0000061006705978
-0.0000056516248497<span> </span>0.8186883904105440<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>0.00000000E+00<span> </span>0.00000000E+00<span> </span>0.00000000E+00<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">…………………………………………….<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">Quantum Espresso Input File<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">…………………………………………….<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">&CONTROL<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">calculation='vc-relax'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">title='zQ'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">prefix='zQ'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">verbosity='high'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">restart_mode='from_scratch'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">nstep=1000<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">iprint=1<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">tprnfor=.true.<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">outdir='./'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">disk_io='default'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">tstress=.true.<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">pseudo_dir = './'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">wf_collect=.true.,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! forc_conv_thr=1.0d-4<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! etot_conv_thr=1.0d-5<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">/<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">&SYSTEM<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">ibrav = 6,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">celldm(1) = 3,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">celldm(3)=<span> </span>5.2,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">nat = 11,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">ntyp = 3,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>nspin= 2<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">ecutwfc = 50.0 ,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">ecutrho = 250.0 ,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! input_DFT = 'PBE' ,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">occupations = 'smearing' ,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">degauss = 0.005 ,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">smearing = 'methfessel-paxton' ,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>starting_magnetization(1) = 0.1<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span>
</span>vdw_corr='Grimme-D2'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>lda_plus_u =
.true. <span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span> </span>Hubbard_U(1) =
3.0d0<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">/<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">&ELECTRONS<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">electron_maxstep = 100,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! conv_thr = 1.0d-10 ,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">mixing_mode = 'plain' ,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! mixing_beta = 0.3d0 ,<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">/<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">&IONS<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">ion_dynamics='bfgs'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! upscale=100<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">/<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">&CELL<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! press_conv_thr = 0.5D0<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! press = 0.D0<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! cell_dynamics = 'bfgs',<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! cell_dofree = '2Dxy'<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">! cell_factor = 1.5D0<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">/<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">ATOMIC_SPECIES <span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span><span> </span>**<span>
</span>**.UPF<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>**<span> </span>**.UPF<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>**<span> </span>**.UPF<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">ATOMIC_POSITIONS<span>
</span>{Angstrom}<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>0.000055<span> </span>0.000055<span>
</span>14.200015<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>1.432868<span> </span>1.432868<span>
</span>0.959943<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>0.000000<span> </span>0.000000<span>
</span>2.428347<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>1.432861<span> </span>1.432860<span>
</span>3.896967<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>0.000040<span> </span>0.000040<span>
</span>5.225119<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>1.432833<span> </span>1.432832<span>
</span>7.444807<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>0.000008<span> </span>0.000009<span>
</span>9.712474<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>1.432850<span> </span>1.432852<span>
</span>11.978460<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>-0.000031<span> </span>-0.000032<span>
</span>7.498268<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>1.432804<span> </span>1.432804<span>
</span>9.712793<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">**<span> </span>-0.000017<span> </span>-0.000016<span>
</span>11.927280<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">K_POINTS automatic<span></span></p>
<p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">5 5 1 0 0 0</p><p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><br></p><p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">Best Regards</p><p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif">Naseem</p><br><p class="MsoNormal" style="margin:0in 0in 10pt;line-height:115%;font-size:11pt;font-family:"Calibri",sans-serif"><span></span></p>
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