[Pw_forum] is it orthorhombic or triclinic?
Krishna chaitanya
krishnachaitanya.gunturu at gmail.com
Wed Mar 6 09:50:48 CET 2013
Dear users....
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?
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.
&CONTROL
calculation = "relax",
pseudo_dir = "/home/scs1/pwscf/espresso-5.0-GPU/pseudo",
title = "bi2o3-bare-uspp",
prefix = "bi2o3-bare-uspp",
verbosity = "high",
outdir = "/home/scs1/tmp",
wfcdir = "/home/scs1/tmp",
nstep = 300,
etot_conv_thr = 1.0D-2,
forc_conv_thr = 1.0D-2,
disk_io = "high",
/
&SYSTEM
ibrav = 14,
A=13.8295,
B=15.4760,
C=34.1069,
COSAB=0,
COSAC=0,
COSBC=0,
nat = 120,
ntyp = 2,
ecutwfc = 40,
ecutrho= 280,
/
&ELECTRONS
electron_maxstep = 500,
diago_david_ndim = 2,
mixing_beta = 0.1,
mixing_mode = 'local-TF',
conv_thr = 1.0D-3,
/
$IONS
/
ATOMIC_SPECIES
Bi 208.98 bi_ps-formatted.vdb
O 16.000 O.pbe-van_bm.UPF
ATOMIC_POSITIONS angstrom
Bi 6.2327 7.1388 2.1416
Bi 1.4827 7.1388 5.3483
Bi 10.5623 7.1388 8.5550
O 13.1281 7.6348 0.0000
O 8.3780 7.6348 3.2067
O 3.6282 7.6348 6.4135
Bi 6.0525 3.1785 1.8749
Bi 1.3026 3.1785 5.0816
Bi 10.3822 3.1785 8.2883
O 1.1170 2.6825 2.6938
O 10.1965 2.6825 5.9002
O 5.4466 2.6825 9.1069
Bi 9.4953 4.9977 2.1341
Bi 4.7455 4.9977 5.3408
Bi 13.8249 4.9977 8.5475
O 13.5430 2.9146 0.0000
O 8.7929 2.9146 3.2067
O 4.0431 2.9146 6.4135
Bi 2.5296 5.3196 2.0584
Bi 11.6090 5.3196 5.2651
Bi 6.8592 5.3196 8.4718
O 1.2720 7.4026 2.3087
O 10.3517 7.4026 5.5154
O 5.6018 7.4026 8.7222
Bi 12.8371 3.2698 1.9629
Bi 8.0872 3.2698 5.1696
Bi 3.3373 3.2698 8.3760
O 10.6917 3.7658 0.8980
O 5.9417 3.7658 4.1044
O 1.1918 3.7658 7.3112
Bi 13.0173 7.0475 2.2296
Bi 8.2673 7.0475 5.4363
Bi 3.5174 7.0475 8.6430
O 4.1233 6.5515 1.4110
O 13.2029 6.5515 4.6177
O 8.4530 6.5515 7.8241
Bi 9.5744 1.1287 1.9704
Bi 4.8244 1.1287 5.1771
Bi 0.0745 1.1287 8.3838
O 10.2768 6.7836 0.8980
O 5.5268 6.7836 4.1044
O 0.7769 6.7836 7.3112
Bi 2.7107 1.4506 2.0461
Bi 11.7903 1.4506 5.2528
Bi 7.0405 1.4506 8.4595
O 3.9682 3.5336 1.7957
O 13.0477 3.5336 5.0025
O 8.2978 3.5336 8.2092
O 8.9275 1.2896 0.1282
O 4.1775 1.2896 3.3350
O 13.2571 1.2896 6.5417
O 12.5172 5.1587 2.3728
O 7.7673 5.1587 5.5795
O 3.0175 5.1587 8.7863
O 1.0627 5.1587 0.7695
O 10.1423 5.1587 3.9762
O 5.3924 5.1587 7.1829
O 1.1918 3.7658 7.3112
Bi 13.0173 7.0475 2.2296
Bi 8.2673 7.0475 5.4363
Bi 3.5174 7.0475 8.6430
O 4.1233 6.5515 1.4110
O 13.2029 6.5515 4.6177
O 8.4530 6.5515 7.8241
Bi 9.5744 1.1287 1.9704
Bi 4.8244 1.1287 5.1771
Bi 0.0745 1.1287 8.3838
O 10.2768 6.7836 0.8980
O 5.5268 6.7836 4.1044
O 0.7769 6.7836 7.3112
Bi 2.7107 1.4506 2.0461
Bi 11.7903 1.4506 5.2528
Bi 7.0405 1.4506 8.4595
O 3.9682 3.5336 1.7957
O 13.0477 3.5336 5.0025
O 8.2978 3.5336 8.2092
O 8.9275 1.2896 0.1282
O 4.1775 1.2896 3.3350
O 13.2571 1.2896 6.5417
O 12.5172 5.1587 2.3728
O 7.7673 5.1587 5.5795
O 3.0175 5.1587 8.7863
O 1.0627 5.1587 0.7695
O 10.1423 5.1587 3.9762
O 5.3924 5.1587 7.1829
O 6.5524 1.2896 1.7316
O 1.8025 1.2896 4.9383
O 10.8822 1.2896 8.1451
Bi 6.2327 14.8768 2.1416
Bi 1.4827 14.8768 5.3483
Bi 10.5623 14.8768 8.5550
O 13.1281 15.3728 0.0000
O 8.3780 15.3728 3.2067
O 3.6282 15.3728 6.4135
Bi 6.0525 10.9165 1.8749
Bi 1.3026 10.9165 5.0816
Bi 10.3822 10.9165 8.2883
O 1.1170 10.4205 2.6938
O 10.1965 10.4205 5.9002
O 5.4466 10.4205 9.1069
Bi 9.4953 12.7357 2.1341
Bi 4.7455 12.7357 5.3408
Bi 13.8249 12.7357 8.5475
O 13.5430 10.6526 0.0000
O 8.7929 10.6526 3.2067
O 4.0431 10.6526 6.4135
Bi 2.5296 13.0576 2.0584
Bi 11.6090 13.0576 5.2651
Bi 6.8592 13.0576 8.4718
O 1.2720 15.1406 2.3087
O 10.3517 15.1406 5.5154
O 5.6018 15.1406 8.7222
Bi 12.8371 11.0078 1.9629
Bi 8.0872 11.0078 5.1696
Bi 3.3373 11.0078 8.3760
O 10.6917 11.5038 0.8980
O 5.9417 11.5038 4.1044
O 1.1918 11.5038 7.3112
Bi 13.0173 14.7855 2.2296
Bi 8.2673 14.7855 5.4363
Bi 3.5174 14.7855 8.6430
O 4.1233 14.2895 1.4110
O 13.2029 14.2895 4.6177
O 8.4530 14.2895 7.8241
Bi 9.5744 8.8667 1.9704
Bi 4.8244 8.8667 5.1771
Bi 0.0745 8.8667 8.3838
O 10.2768 14.5216 0.8980
O 5.5268 14.5216 4.1044
O 0.7769 14.5216 7.3112
Bi 2.7107 9.1886 2.0461
Bi 11.7903 9.1886 5.2528
Bi 7.0405 9.1886 8.4595
O 3.9682 11.2716 1.7957
O 13.0477 11.2716 5.0025
O 8.2978 11.2716 8.2092
O 8.9275 9.0276 0.1282
O 4.1775 9.0276 3.3350
O 13.2571 9.0276 6.5417
O 12.5172 12.8967 2.3728
O 7.7673 12.8967 5.5795
O 3.0175 12.8967 8.7863
O 1.0627 12.8967 0.7695
O 10.1423 12.8967 3.9762
O 5.3924 12.8967 7.1829
O 6.5524 9.0276 1.7316
O 1.8025 9.0276 4.9383
O 10.8822 9.0276 8.1451
K_POINTS automatic
1 1 1 0 0 0
--
With Best Regards
Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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