<div dir="ltr">Dear users....<div><br></div><div style>I am trying to get optimized geometry of (201) plane of Bi2O3 with three layers. When I cleaved the tetragonal geometry of Bi2O3 crystal through (201) plane, Material Studio software is showing it as triclinic geometry with lattice constants a=13.8295, b=15.4760, c=34.1069 (of which 20angstroms is vacuum), alpha=beta=gamma=90 degrees. But according to crystallographic systems, these constants should belong to orthorhombic rather than triclinic. Then how Material studio is showing it as triclinic?</div>
<div style><br></div><div style>I am declaring it as triclinic by using ibrav=14 in $SYSTEM section. Is there any wrong in that? Is that the reason why I am not able to get SCF convergence. My input is given below. Please suggest me in this regard.</div>
<div style><br></div><div style><div>&CONTROL</div><div> calculation = "relax",</div><div> pseudo_dir = "/home/scs1/pwscf/espresso-5.0-GPU/pseudo",</div><div> title = "bi2o3-bare-uspp",</div>
<div> prefix = "bi2o3-bare-uspp",</div><div> verbosity = "high",</div><div> outdir = "/home/scs1/tmp",</div><div> wfcdir = "/home/scs1/tmp",</div><div> nstep = 300,</div>
<div> etot_conv_thr = 1.0D-2,</div><div> forc_conv_thr = 1.0D-2,</div><div> disk_io = "high",</div><div>/</div><div>&SYSTEM</div><div> ibrav = 14,</div><div> A=13.8295,</div><div> B=15.4760,</div><div>
C=34.1069,</div><div> COSAB=0,</div><div> COSAC=0,</div><div> COSBC=0,</div><div> nat = 120,</div><div> ntyp = 2,</div><div> ecutwfc = 40,</div><div> ecutrho= 280,</div><div>/</div><div>&ELECTRONS</div><div> electron_maxstep = 500,</div>
<div> diago_david_ndim = 2,</div><div> mixing_beta = 0.1,</div><div> mixing_mode = 'local-TF',</div><div> conv_thr = 1.0D-3,</div><div>/</div><div>$IONS</div><div>/</div><div> ATOMIC_SPECIES</div><div> Bi 208.98 bi_ps-formatted.vdb</div>
<div> O 16.000 O.pbe-van_bm.UPF</div><div><div>ATOMIC_POSITIONS angstrom</div><div> Bi 6.2327 7.1388 2.1416</div><div> Bi 1.4827 7.1388 5.3483</div><div> Bi 10.5623 7.1388 8.5550</div>
<div> O 13.1281 7.6348 0.0000</div><div> O 8.3780 7.6348 3.2067</div><div> O 3.6282 7.6348 6.4135</div><div> Bi 6.0525 3.1785 1.8749</div><div> Bi 1.3026 3.1785 5.0816</div>
<div> Bi 10.3822 3.1785 8.2883</div><div> O 1.1170 2.6825 2.6938</div><div> O 10.1965 2.6825 5.9002</div><div> O 5.4466 2.6825 9.1069</div><div> Bi 9.4953 4.9977 2.1341</div>
<div> Bi 4.7455 4.9977 5.3408</div><div> Bi 13.8249 4.9977 8.5475</div><div> O 13.5430 2.9146 0.0000</div><div> O 8.7929 2.9146 3.2067</div><div> O 4.0431 2.9146 6.4135</div>
<div> Bi 2.5296 5.3196 2.0584</div><div> Bi 11.6090 5.3196 5.2651</div><div> Bi 6.8592 5.3196 8.4718</div><div> O 1.2720 7.4026 2.3087</div><div> O 10.3517 7.4026 5.5154</div>
<div> O 5.6018 7.4026 8.7222</div><div> Bi 12.8371 3.2698 1.9629</div><div> Bi 8.0872 3.2698 5.1696</div><div> Bi 3.3373 3.2698 8.3760</div><div> O 10.6917 3.7658 0.8980</div>
<div> O 5.9417 3.7658 4.1044</div><div> O 1.1918 3.7658 7.3112</div><div> Bi 13.0173 7.0475 2.2296</div><div> Bi 8.2673 7.0475 5.4363</div><div> Bi 3.5174 7.0475 8.6430</div>
<div> O 4.1233 6.5515 1.4110</div><div> O 13.2029 6.5515 4.6177</div><div> O 8.4530 6.5515 7.8241</div><div> Bi 9.5744 1.1287 1.9704</div><div> Bi 4.8244 1.1287 5.1771</div>
<div> Bi 0.0745 1.1287 8.3838</div><div> O 10.2768 6.7836 0.8980</div><div> O 5.5268 6.7836 4.1044</div><div> O 0.7769 6.7836 7.3112</div><div> Bi 2.7107 1.4506 2.0461</div>
<div> Bi 11.7903 1.4506 5.2528</div><div> Bi 7.0405 1.4506 8.4595</div><div> O 3.9682 3.5336 1.7957</div><div> O 13.0477 3.5336 5.0025</div><div> O 8.2978 3.5336 8.2092</div>
<div> O 8.9275 1.2896 0.1282</div><div> O 4.1775 1.2896 3.3350</div><div> O 13.2571 1.2896 6.5417</div><div> O 12.5172 5.1587 2.3728</div><div> O 7.7673 5.1587 5.5795</div>
<div> O 3.0175 5.1587 8.7863</div><div> O 1.0627 5.1587 0.7695</div><div> O 10.1423 5.1587 3.9762</div><div> O 5.3924 5.1587 7.1829</div></div><div><div> O 1.1918 3.7658 7.3112</div>
<div> Bi 13.0173 7.0475 2.2296</div><div> Bi 8.2673 7.0475 5.4363</div><div> Bi 3.5174 7.0475 8.6430</div><div> O 4.1233 6.5515 1.4110</div><div> O 13.2029 6.5515 4.6177</div>
<div> O 8.4530 6.5515 7.8241</div><div> Bi 9.5744 1.1287 1.9704</div><div> Bi 4.8244 1.1287 5.1771</div><div> Bi 0.0745 1.1287 8.3838</div><div> O 10.2768 6.7836 0.8980</div>
<div> O 5.5268 6.7836 4.1044</div><div> O 0.7769 6.7836 7.3112</div><div> Bi 2.7107 1.4506 2.0461</div><div> Bi 11.7903 1.4506 5.2528</div><div> Bi 7.0405 1.4506 8.4595</div>
<div> O 3.9682 3.5336 1.7957</div><div> O 13.0477 3.5336 5.0025</div><div> O 8.2978 3.5336 8.2092</div><div> O 8.9275 1.2896 0.1282</div><div> O 4.1775 1.2896 3.3350</div>
<div> O 13.2571 1.2896 6.5417</div><div> O 12.5172 5.1587 2.3728</div><div> O 7.7673 5.1587 5.5795</div><div> O 3.0175 5.1587 8.7863</div><div> O 1.0627 5.1587 0.7695</div>
<div> O 10.1423 5.1587 3.9762</div><div> O 5.3924 5.1587 7.1829</div><div> O 6.5524 1.2896 1.7316</div><div> O 1.8025 1.2896 4.9383</div><div> O 10.8822 1.2896 8.1451</div>
<div> Bi 6.2327 14.8768 2.1416</div><div> Bi 1.4827 14.8768 5.3483</div><div> Bi 10.5623 14.8768 8.5550</div><div> O 13.1281 15.3728 0.0000</div><div> O 8.3780 15.3728 3.2067</div>
<div> O 3.6282 15.3728 6.4135</div><div> Bi 6.0525 10.9165 1.8749</div><div> Bi 1.3026 10.9165 5.0816</div><div> Bi 10.3822 10.9165 8.2883</div><div> O 1.1170 10.4205 2.6938</div>
<div> O 10.1965 10.4205 5.9002</div><div> O 5.4466 10.4205 9.1069</div><div> Bi 9.4953 12.7357 2.1341</div><div> Bi 4.7455 12.7357 5.3408</div><div> Bi 13.8249 12.7357 8.5475</div>
<div> O 13.5430 10.6526 0.0000</div><div> O 8.7929 10.6526 3.2067</div><div> O 4.0431 10.6526 6.4135</div><div> Bi 2.5296 13.0576 2.0584</div><div> Bi 11.6090 13.0576 5.2651</div>
<div> Bi 6.8592 13.0576 8.4718</div><div> O 1.2720 15.1406 2.3087</div><div> O 10.3517 15.1406 5.5154</div><div> O 5.6018 15.1406 8.7222</div></div><div><div> Bi 12.8371 11.0078 1.9629</div>
<div> Bi 8.0872 11.0078 5.1696</div><div> Bi 3.3373 11.0078 8.3760</div><div> O 10.6917 11.5038 0.8980</div><div> O 5.9417 11.5038 4.1044</div><div> O 1.1918 11.5038 7.3112</div>
<div> Bi 13.0173 14.7855 2.2296</div><div> Bi 8.2673 14.7855 5.4363</div><div> Bi 3.5174 14.7855 8.6430</div><div> O 4.1233 14.2895 1.4110</div><div> O 13.2029 14.2895 4.6177</div>
<div> O 8.4530 14.2895 7.8241</div><div> Bi 9.5744 8.8667 1.9704</div><div> Bi 4.8244 8.8667 5.1771</div><div> Bi 0.0745 8.8667 8.3838</div><div> O 10.2768 14.5216 0.8980</div>
<div> O 5.5268 14.5216 4.1044</div><div> O 0.7769 14.5216 7.3112</div><div> Bi 2.7107 9.1886 2.0461</div><div> Bi 11.7903 9.1886 5.2528</div><div> Bi 7.0405 9.1886 8.4595</div>
<div> O 3.9682 11.2716 1.7957</div><div> O 13.0477 11.2716 5.0025</div><div> O 8.2978 11.2716 8.2092</div><div> O 8.9275 9.0276 0.1282</div><div> O 4.1775 9.0276 3.3350</div>
<div> O 13.2571 9.0276 6.5417</div><div> O 12.5172 12.8967 2.3728</div><div> O 7.7673 12.8967 5.5795</div><div> O 3.0175 12.8967 8.7863</div><div> O 1.0627 12.8967 0.7695</div>
<div> O 10.1423 12.8967 3.9762</div><div> O 5.3924 12.8967 7.1829</div><div> O 6.5524 9.0276 1.7316</div><div> O 1.8025 9.0276 4.9383</div><div> O 10.8822 9.0276 8.1451</div>
<div>K_POINTS automatic</div><div>1 1 1 0 0 0</div></div><div><br></div></div><div style><br>-- <br>With Best Regards<br><br>Dr. G. Krishna Chaitanya<br>Assistant Professor<br>School of Chemical Sciences<br>SRTM University<br>
Nanded-431 606<br>India.<br>
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