Dear Mohnish, Based on the following experimental papers, diborane has 16 atoms in a monoclinic unit cell (c=4.4A, b=5.72A, a=6.5A and g=105.1deg), and as far as I can understand, this is what XcrysDen is showing
Smith, H. W.; Lipscomb, W. N. J. Chem. Phys. 1965, 43, 1060?1064. Jones, D. S.; Lipscomb, W. N. J. Chem. Phys. 1969, 51, 3133?3134 And please notice that the atomic positions are in "crystal". Now, could you please further explain your comment, because I am afraid I didn't get your point. Many thanks Amin On Mon, Aug 29, 2011 at 3:25 AM, mohnish pandey <mohnish.iitk at gmail.com>wrote: > Dear Amin! > > Are you trying to calculate the energy of BH3 dimer? If it so then the > vacuum space you have used is very less, there will be lot of spurious > interaction. Increase the vacuum space such that the minimum distance > between the images is greater than 15 angstrom. Please try it. > > On Mon, Aug 29, 2011 at 4:04 AM, Amin Torabi <mtorabi at uwo.ca> wrote: > >> Dear QE-users, >> >> >> Will you please take a look at my input file and convergence table below: >> >> I am using PBE USPP for both hydrogen and boron, but calculating energies >> using PBEsol. (ecutrho is set to 12* ecutwfc.) >> >> My question is: >> 1. Does it look normal? I was expecting to see 1mRy accuracy at lower >> ecutwfc values. >> 2. I didn't use "occupations" or "smearing" and I didn't get any error in >> output files. Do they affect the convergence? >> 3. I want to do vc-relax calculation at high pressure. Based on my table, >> what ecutwfc do you suggest? >> >> Thanks in advance. >> >> >> >> ecutwfc energy >> 30 -38.28149597 >> 35 -38.28437812 >> 40 -38.28554856 >> 45 -38.28658930 >> 50 -38.28772083 >> 55 -38.28883141 >> 60 -38.28989311 >> 65 -38.29086868 >> 70 -38.29167889 >> 75 -38.29227767 >> 80 -38.29267847 >> 85 -38.29291696 >> 90 -38.29302834 >> 95 -38.29305836 >> 100 -38.29305908 >> 105 -38.29307545 >> 110 -38.29313486 >> 115 -38.29324982 >> >> &control >> pseudo_dir = ** >> outdir = ** >> prefix = '$a' >> tstress = .true >> tprnfor = .true >> verbosity = 'low' >> / >> &SYSTEM >> ibrav = 12 >> celldm(1) = 8.31479435 >> celldm(2) = 1.3 >> celldm(3) = 1.4772727273 >> celldm(4) = -0.260504508642648 >> nat = 16 >> ntyp = 2 >> ecutwfc = $a >> ecutrho = `expr 12 \* $a` >> input_dft = 'pbesol' >> / >> &ELECTRONS >> / >> ATOMIC_SPECIES >> B 10.811 B.pbe-n-van_ak.UPF >> H 1.00794 H.pbe-van_ak.UPF >> ATOMIC_POSITIONS crystal >> B 0.002 0.146 0.042 >> H -0.194 0.166 0.140 >> H 0.196 0.294 -0.005 >> H 0.104 -0.019 0.112 >> B -0.002 -0.146 -0.042 >> H 0.194 -0.166 -0.140 >> H -0.196 -0.294 0.005 >> H -0.104 0.019 -0.112 >> B 0.498 0.354 0.542 >> H 0.694 0.334 0.640 >> H 0.304 0.206 0.495 >> H 0.396 0.519 0.612 >> B 0.502 0.646 0.458 >> H 0.306 0.666 0.360 >> H 0.696 0.794 0.505 >> H 0.604 0.481 0.388 >> K_POINTS automatic >> 8 8 8 0 0 0 >> >> -- >> Amin Torabi >> Ph.D. Student >> Chemistry Department >> The University *of* Western Ontario >> London, On Canada, N6A 5B7 >> Phone: 519-661-2111 Ext: 87871 >> **************************************** >> >> >> >> -- >> Amin Torabi >> Ph.D. Student >> Chemistry Department >> The University *of* Western Ontario >> London, On Canada, N6A 5B7 >> Phone: 519-661-2111 Ext: 87871 >> **************************************** >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Regards, > MOHNISH, > ----------------------------------------------------------------- > Mohnish Pandey > BTech-Mtech, IIT Kanpur > Senior Project Associate, > Department of Chemical Engineering, > IIT KANPUR, UP, INDIA > ----------------------------------------------------------------- > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/c4d4e12f/attachment.htm
