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<p>Dear QE users,</p>
<p><br>
</p>
<p>When I relax the surface of Co2P (1 1 2), it can not converge.</p>
<p><br>
</p>
<p>Before I relax the surface, I have vc-relax the Co2P unitcell and then cleave surface into (112).</p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p><span style="font-size: 12pt;">In my calculation, the bottom two layer is fixed.</span></p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p><span style="font-size: 12pt;">The following is my input file:</span></p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p><span style="font-size: 12pt;"></p>
<div><br>
</div>
<div>&CONTROL</div>
<div> calculation='relax',</div>
<div> outdir='*',</div>
<div> prefix='*',</div>
<div> pseudo_dir='SSSP_acc_PBE' ,</div>
<div> verbosity='low',</div>
<div> etot_conv_thr = 1.0D-5 ,</div>
<div> forc_conv_thr = 1.0D-4 ,</div>
<div> nstep = 200 ,</div>
<div> tstress = .false. ,</div>
<div> tprnfor = .false. ,</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div> ibrav=0,</div>
<div> celldm(1)=16.4246424228d0,</div>
<div> nat=63,</div>
<div> ntyp=2,</div>
<div> ecutwfc=55,</div>
<div> ecutrho=440,</div>
<div> input_dft='pbe',</div>
<div> occupations='smearing',</div>
<div> smearing='gaussian',</div>
<div> degauss=0.02d0,</div>
<div> nosym = .true. ,</div>
<div> vdw_corr = 'DFT-D' ,</div>
<div>/</div>
<div><br>
</div>
<div>&ELECTRONS</div>
<div> conv_thr=1d-07,</div>
<div> mixing_beta=0.7d0,</div>
<div> electron_maxstep = 1000 ,</div>
<div>/</div>
<div>&IONS</div>
<div> ion_dynamics = 'bfgs',</div>
<div> bfgs_ndim = 3 ,</div>
<div>/</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div> Co 58.933200d0 Co_pbe_v1.2.uspp.F.UPF</div>
<div> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {crystal}</div>
<div> Co 0.1903007006d0 0.8264988975d0 0.0000730554d0 0 0 0</div>
<div> Co 0.1566110217d0 0.3560172521d0 0.0062118574d0 0 0 0</div>
<div> P 0.4440459492d0 0.8585689647d0 0.0067426493d0 0 0 0</div>
<div> P 0.5751265964d0 0.4682543944d0 0.0295539425d0 0 0 0</div>
<div> Co 0.8625515101d0 0.9708162548d0 0.0300868448d0 0 0 0</div>
<div> Co 0.8288721279d0 0.5003202430d0 0.0362226591d0 0 0 0</div>
<div> Co 0.5518926580d0 0.0382544344d0 0.0441118595d0 0 0 0</div>
<div> P 0.1997178508d0 0.5726455675d0 0.0512641641d0 0 0 0</div>
<div> Co 0.1185651840d0 0.0941063301d0 0.0557274048d0 0 0 0</div>
<div> Co 0.4117967783d0 0.6610010716d0 0.0696394011d0 0 0 0</div>
<div> P 0.3306374318d0 0.1824724856d0 0.0741048569d0 0 0 0</div>
<div> Co 0.9784626235d0 0.7168621617d0 0.0812568585d0 0 0 0</div>
<div> Co 0.7014915107d0 0.2547851045d0 0.0891437196d0 0 0 0</div>
<div> Co 0.6678018319d0 0.7843034592d0 0.0952825216d0 0 0 0</div>
<div> P 0.9552367594d0 0.2868551718d0 0.0958133135d0 0 0 0</div>
<div> P 0.0863174066d0 0.8965406015d0 0.1186246067d0 0 0 0</div>
<div> Co 0.3737423203d0 0.3991024619d0 0.1191575090d0 0 0 0</div>
<div> Co 0.3400629380d0 0.9286064501d0 0.1252933232d0 0 0 0</div>
<div> Co 0.0630834682d0 0.4665406415d0 0.1331825237d0 0 0 0</div>
<div> P 0.7109086610d0 0.0009317746d0 0.1403348283d0 0 0 0</div>
<div> Co 0.6297559941d0 0.5223925371d0 0.1447980689d0 0 0 0</div>
<div> Co 0.9229875884d0 0.0892872786d0 0.1587100652d0 0 0 0</div>
<div> P 0.8418282419d0 0.6107586927d0 0.1631755211d0 0 0 0</div>
<div> Co 0.4896534336d0 0.1451483687d0 0.1703275227d0 0 0 0</div>
<div> Co 0.2126823209d0 0.6830713116d0 0.1782143838d0 0 0 0</div>
<div> Co 0.1789926420d0 0.2125896662d0 0.1843531858d0 0 0 0</div>
<div> P 0.4664275695d0 0.7151413788d0 0.1848839776d0 0 0 0</div>
<div> P 0.5975082167d0 0.3248268085d0 0.2076952709d0 1 1 1</div>
<div> Co 0.8849331304d0 0.8273886689d0 0.2082281732d0 1 1 1</div>
<div> Co 0.8512537482d0 0.3568926571d0 0.2143639874d0 1 1 1</div>
<div> Co 0.5742742783d0 0.8948268485d0 0.2222531879d0 1 1 1</div>
<div> P 0.2220994711d0 0.4292179816d0 0.2294054925d0 1 1 1</div>
<div> Co 0.1409468043d0 0.9506787442d0 0.2338687331d0 1 1 1</div>
<div> Co 0.4341783986d0 0.5175734857d0 0.2477807294d0 1 1 1</div>
<div> P 0.3530190521d0 0.0390448997d0 0.2522461853d0 1 1 1</div>
<div> Co 0.0008442438d0 0.5734345758d0 0.2593981868d0 1 1 1</div>
<div> Co 0.7238731310d0 0.1113575186d0 0.2672850479d0 1 1 1</div>
<div> Co 0.6901834522d0 0.6408758733d0 0.2734238499d0 1 1 1</div>
<div> P 0.9776183797d0 0.1434275859d0 0.2739546418d0 1 1 1</div>
<div> P 0.1086990269d0 0.7531130156d0 0.2967659351d0 1 1 1</div>
<div> Co 0.3961239406d0 0.2556748760d0 0.2972988374d0 1 1 1</div>
<div> Co 0.3624445583d0 0.7851788642d0 0.3034346516d0 1 1 1</div>
<div> Co 0.0854650885d0 0.3231130556d0 0.3113238520d0 1 1 1</div>
<div> P 0.7332902813d0 0.8575041887d0 0.3184761566d0 1 1 1</div>
<div> Co 0.6521376144d0 0.3789649512d0 0.3229393973d0 1 1 1</div>
<div> Co 0.9453692087d0 0.9458596927d0 0.3368513936d0 1 1 1</div>
<div> P 0.8642098622d0 0.4673311068d0 0.3413168494d0 1 1 1</div>
<div> Co 0.5120350539d0 0.0017207828d0 0.3484688510d0 1 1 1</div>
<div> Co 0.2350639412d0 0.5396437257d0 0.3563557121d0 1 1 1</div>
<div> Co 0.2013742623d0 0.0691620804d0 0.3624945141d0 1 1 1</div>
<div> P 0.4888091898d0 0.5717137929d0 0.3630253060d0 1 1 1</div>
<div> P 0.6198898370d0 0.1813992226d0 0.3858365992d0 1 1 1</div>
<div> Co 0.9073147507d0 0.6839610830d0 0.3863695015d0 1 1 1</div>
<div> Co 0.8736353685d0 0.2134650712d0 0.3925053158d0 1 1 1</div>
<div> Co 0.5966558986d0 0.7513992626d0 0.4003945162d0 1 1 1</div>
<div> P 0.2444810914d0 0.2857903957d0 0.4075468208d0 1 1 1</div>
<div> Co 0.1633284246d0 0.8072511583d0 0.4120100615d0 1 1 1</div>
<div> Co 0.4565600189d0 0.3741458998d0 0.4259220578d0 1 1 1</div>
<div> P 0.3754006724d0 0.8956173138d0 0.4303875136d0 1 1 1</div>
<div> Co 0.0232258641d0 0.4300069899d0 0.4375395152d0 1 1 1</div>
<div> Co 0.7462547513d0 0.9679299328d0 0.4454263763d0 1 1 1</div>
<div> Co 0.7125650725d0 0.4974482874d0 0.4515651783d0 1 1 1</div>
<div> P 0.0000000000d0 0.0000000000d0 0.4520959702d0 1 1 1</div>
<div><br>
</div>
<div>K_POINTS {automatic}</div>
<div> 3 3 3 0 0 0</div>
<div><br>
</div>
<div>CELL_PARAMETERS {alat}</div>
<div> 1.000000000000d0 0.000000000000d0 0.000000000000d0</div>
<div> 0.156048225790d0 1.067246524267d0 0.000000000000d0</div>
<div> 0.000000000000d0 0.000000000000d0 2.099899204004d0</div>
<div><br>
</div>
Best regards,</span>
<p></p>
<p>Clarence</p>
<p>City University of Hong Kong</p>
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