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General Questions and Answers / Re: Very slow Ni convergence
« on: September 10, 2010, 09:10 »
Strangely enough the script '3x3slap.py' again doesn't converge within 100 steps, both for parallel as serial calculations.
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General Questions and Answers / Re: Very slow Ni convergence
« on: September 8, 2010, 16:36 »
It is running (there is a small error in the file regarding the PulayMixer which was set as a function (so I removed the () behind the setting), lets see if I get the same results.
Are those orbital settings the default ones, or did you customize them for a specific reason? Also I seem to get an ' isabs' related error when I try to view the configuration using the VNL Viewer. Any idea where that is comming from?
Are those orbital settings the default ones, or did you customize them for a specific reason? Also I seem to get an ' isabs' related error when I try to view the configuration using the VNL Viewer. Any idea where that is comming from?
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General Questions and Answers / Re: Very slow Ni convergence
« on: September 8, 2010, 09:20 »
I ran it only on my main node, so without mpiexec, and still Nordlands configuration doesn't converge within 100 steps. The output is again attached.
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General Questions and Answers / Re: Very slow Ni convergence
« on: September 7, 2010, 16:48 »
Running a non-threaded simulation now. Will take some time but tomorrow I will know the outcome.
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General Questions and Answers / Re: Very slow Ni convergence
« on: September 7, 2010, 09:39 »
This is strange... I ran the 3x3_slap file and it didn't converge on my system. I'm running ATK 10.8.0 on 3 systems, each 2 cores. I attached the output to this post. It seems that the dE term gets small enough, however the dH term never reaches the default accuracy.
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General Questions and Answers / Re: Very slow Ni convergence
« on: September 2, 2010, 14:34 »
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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General Questions and Answers / Re: Very slow Ni convergence
« on: September 2, 2010, 09:26 »
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.
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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General Questions and Answers / Re: Very slow Ni convergence
« on: September 1, 2010, 14:17 »
I'm currently running the above script, but after 84 steps there is still no sign of convergence.
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General Questions and Answers / Re: Very slow Ni convergence
« on: September 1, 2010, 13:37 »
Is the attached script the correct way to run spin-polarized calculations? Is there a procedure in setting the initial spin?
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General Questions and Answers / Very slow Ni convergence
« on: September 1, 2010, 09:33 »
I have problems with the convergence of a Ni system consisting of 90 atoms configured in a two layer slab model with some vacuum space in between. I'm using the double zeta polarized basis set (also tried the double zeta double polarized set, without improvement) and tried several different values for the k point sampling (from 4, 4, 1 to 10, 10, 1 with increments of 2). I also tried extending the cut-off energy from the default 75 Hartree to 150 Hartree. Decreasing the electron temperature to 10 K gave no improvement. However, when I increased the temperature to 1000 K for the first time the system converged within 100 steps (to be precise: in 98 steps using k=661 and a cut-off of 150 Hartree). When I increased the k points to 8, 8, 1 the system didn't convergence within 100 steps, however.
Are there more settings I could try to speed up convergence? I used a similar system for Cu, Pd and Al and none of those materials had convergence issues (although Pd took about 60 steps to convergence vs ~30 for Cu and Al). I want to optimize the geometry of this system, and that is going to take ages if the system converges this slow.
I attached the configuration to my post.
Are there more settings I could try to speed up convergence? I used a similar system for Cu, Pd and Al and none of those materials had convergence issues (although Pd took about 60 steps to convergence vs ~30 for Cu and Al). I want to optimize the geometry of this system, and that is going to take ages if the system converges this slow.
I attached the configuration to my post.
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General Questions and Answers / Re: Strange GUI behaviour
« on: December 15, 2009, 15:57 »
But when I install matplotlib in the 64 bit version I still end up in getting the _tkinter error because the file is missing when I select TkAgg as backend.
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General Questions and Answers / Re: Strange GUI behaviour
« on: December 14, 2009, 17:06 »
Ok I removed all instances of ATK I had and reinstalled the 32 bit version. I also deleted the matplotlib build directory. Aagain I get the error that
libtk8.4.so.0. so I try to install matplotlib again from a clean source dir. When I now run nlpython setup.py build I get the following error:
I checked and I have the available 32 bit versions installed for the matplotlib required packages. I also have the 32 bit version of the gcc and glibc compiler.
libtk8.4.so.0. so I try to install matplotlib again from a clean source dir. When I now run nlpython setup.py build I get the following error:
Code
/home/sten/bin/VNL/atk-2009.11/nlpython/include/python2.6/pyport.h:685:2: error: #error "LONG_BIT definition appears wrong for platform (bad gcc/glibc config?)."
In file included from /usr/include/c++/4.4/ext/hash_map:59,
from ./CXX/Extensions.hxx:68,
from src/ft2font.h:4,
from src/ft2font.cpp:1:
I checked and I have the available 32 bit versions installed for the matplotlib required packages. I also have the 32 bit version of the gcc and glibc compiler.
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General Questions and Answers / Re: Strange GUI behaviour
« on: December 11, 2009, 14:50 »
Not removed, but I renamed the old 64 bit directory and extracted the 32 bit in a different one. I tried to install the matplotlib in both the 32 bit version and 64 bit version with IIRC a rebuild of matplotlib inbetween. In case of the 64 bit version installation went successful, but still the tkinter library was missing, in the 32 bit version I ended up with this error.
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General Questions and Answers / Re: Strange GUI behaviour
« on: December 10, 2009, 10:13 »
I did this in the 32 bit version (as the 64 bit is missing a file). Install was successful, however, apparently the 32 bit and 64 bit versions of some shared libs were mixed up. Now I get the following error:
Code
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/home/sten/bin/VNL/atk-2009.11/nlpython/lib/python2.6/site-packages/pylab.py", line 1, in <module>
from matplotlib.pylab import *
File "/home/sten/bin/VNL/atk-2009.11/nlpython/lib/python2.6/site-packages/matplotlib/pylab.py", line 206, in <module>
from matplotlib import mpl # pulls in most modules
File "/home/sten/bin/VNL/atk-2009.11/nlpython/lib/python2.6/site-packages/matplotlib/mpl.py", line 1, in <module>
from matplotlib import artist
File "/home/sten/bin/VNL/atk-2009.11/nlpython/lib/python2.6/site-packages/matplotlib/artist.py", line 5, in <module>
from transforms import Bbox, IdentityTransform, TransformedBbox, TransformedPath
File "/home/sten/bin/VNL/atk-2009.11/nlpython/lib/python2.6/site-packages/matplotlib/transforms.py", line 34, in <module>
from matplotlib._path import affine_transform
ImportError: /home/sten/bin/VNL/atk-2009.11/nlpython/lib/python2.6/site-packages/matplotlib/_path.so: wrong ELF class: ELFCLASS64
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