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#SODALITE QUANTUMWISE PRO#
With the Bizapedia Pro Search™ service you will get unlimited searches via our various search forms, with up to 5 times the number of If you are in need of enterprise level search, please consider signing up for a Bizapedia Pro Search account as described on this page. To protect our site, we cannot process your request right now. In your case you have chosen the correct value, but it is not needed.We are sorry, but your computer or network may be sending automated queries. I would never use the input_ft parameter (which is deduced from the pseudo files), unless one needs to override the default value. Again the convergence of any property to be computed with respect to the size of the k-point sampling should be carefully checked. If your system is a crystal, so you do expect band dispersion along one or more directions in k space, K_POINTS gamma sampling might be insufficient. Instead of ibrav=0, because you have a tetragonal unit cell, you can specify ibrav=4 (if I well remember, please see Doc/INPUT_PW.txt+ with a= 17.933187, c=21.136587 However, in the latter case, consider that you must increase the ecutrho, that by default is set to 4*ecutwfc (exact result for norm conserving pseudo potentials), to values of 8-12 times ecutwfc. Usually, norm conserving pseudo potentials require cutoffs that may be higher to much higher than 30 Ry, but you can easily choose all ultrasoft or PAW pseudo potentials, that require lower cutoffs. The wave function cutoff must be chosen so as any desired property, to be computed, is converged with respect to this parameter. This is the reason why the first run complained about the number of bands.Ĭoncerning ecutwfc, please follow/read the tutorials on the web site. Here is my input file:ġ2 Si atoms (valence: 4), 24 O atoms (valence: 6) correspond to 4*12 + 6*24 = 192 electrons, that is, 96 filled bands (if your system is semiconducting, so you cannot include less than 96 bands to correctly reproduce the ground state charge density. I would really appreciate it if someone would tell me what should be and should not be in my input file for scf calculations and give me a sense of the range of numbers that I'm allowed to assign to the variables. I left other variables (such as K_POINTS) unchanged. So I started increasing the number by the order of 10 (without having any idea what it is!) and at nbnd=100 my simulations is now being run. Following a tutorial on Quantum Wise website, I manipulated the input files, for instance they said to include nbnd=10, change the ecutwfc=30, etc.However, when I stared running the simulation, I kept getting an error "too few bands". So I used virtual nanolab to generate an input file. First off, I don't know what the vital and least parameters needed for these types of calculations are. I want to do an SCF calculation on sodalite (a kind of zeolite) unit cell (consisting 36 atoms) but I'm having some difficulties to do so.
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