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September 7, 2010, 06:48
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September 7, 2010, 06:48
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News: Which Linux distribution do you use? Please participate in our poll. Your answers will help make the product better
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1
on: September 3, 2010, 19:50
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| Started by svollebregt - Last post by Nordland | ||
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I have also tried to create a Nickel 3x3 slap and it converges as well for me using just LDA.
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2
on: September 3, 2010, 06:04
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| Started by svollebregt - Last post by nori | ||
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Please try attached.
I could get the system converged with it in 69 steps. Please note that exchange_correlation(LSDA or SGGA) must be designated explicitly in the script in order to do spin-polarized calculation properly. |
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3
on: September 2, 2010, 17:48
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| Started by jdgayles16 - Last post by jdgayles16 | ||
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Thanks I will try that.
Jacob |
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4
on: September 2, 2010, 14:34
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| Started by svollebregt - Last post by svollebregt | ||
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Increasing the history to 15 seems to improve, as the dE term now actually manages to reach the set limit of 1e-06. However, the dH term keeps oscillating and doesn't become smaller than the set limit.
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5
on: September 2, 2010, 09:26
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| Started by svollebregt - Last post by svollebregt | ||
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Unfortunately reducing the history to 4 didn't help either, would changing the damping factor help (now 0.2)? It seems from the output that the system gets close to the total energy, but keeps oscillating quite extensively around it (dE is the order of eV and also the dH term is big, in the order of 10^1).
I will now try to see what happens when I increase the history, comparing the output to the standard history it seems that the shorter history actually worsened the convergence. At default I could see the delta terms go down, but at a sudden point increase again. |
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6
on: September 2, 2010, 07:44
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| Started by jdgayles16 - Last post by Nordland | ||
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We are working non-stop on a solution for this problem posted in this thread. It is only related to calculation of forces in MPI. So I guess that your script is flawless. Try running it without MPI, while we work on a solution.
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7
NanoLangauge / ATK / Virtual NanoLab / Questions and Answers / Re: Trouble Restarting from a checkpoint file
on: September 2, 2010, 07:10
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| Started by BandTheory - Last post by hellboy | ||
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I haven't checked it with new "magic line"
I've rerun the script with no spacing in file names and also didn't specified the full path. Now I am able to get seperate NetCDF files in /bin folder of my ATK installation. VNL files are also generated in /bin folder. I will soon try with the addition of "magic lines". Thanks for your prompt responses. |
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8
on: September 2, 2010, 02:58
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| Started by jdgayles16 - Last post by jdgayles16 | ||
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My script is almost identical to Nordland's second script yet i get the error seen in http://quantumwise.com/forum/index.php?topic=775.0 when i apply bias.
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9
NanoLangauge / ATK / Virtual NanoLab / Questions and Answers / Re: Resturt from previous run in atk 2010
on: September 1, 2010, 23:24
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| Started by alex_z - Last post by Anders Blom | ||
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I could reproduce the case of dH not converging but everything else being small in a much simpler system. In that case, it was related to the electrode being too short (3 layers was too little, making it 4 made everything converge nicely).
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10
on: September 1, 2010, 23:22
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| Started by jdgayles16 - Last post by Anders Blom | ||
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About the question, yes, each step in the optimization is a full self-consistent calculation with convergence criteria as specified as usual (tolerance etc).
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