16
General Questions and Answers / Re: How to build this cell?
« on: October 30, 2017, 03:56 »
thanks, Mr. Khomyakov, for later interfacial conjunction study, I need sound unit cell, and this has been done via web library
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17
General Questions and Answers / Calculation do not converge due to nodes number setting?
« on: October 30, 2017, 03:30 »
Dear Sirs
Last weekend I hit 3 issue in ATK mpi settings. The story is when I used 36 core to run the following script, it's quickly converged at 37 step in each loop. However, as increasing computing process to 44 core from 36, which gives not converged results, even >100 steps? Same code gives very different results due to process number setting, could you please explain this ? The second bizarre thing is, my cluster is made of A(44 core/256G ram)+B(14 core/128G ram), when I turn off B and run web example mpi_test.py with mpi "58" process in only A, which equally showing 1 master+57 slaves (completely ignores my physical cpu number is 44 ea in A) and keeps running, why? does ATK may virtualize cpu/process in A ? What's the correct concept between process and physical cpu count in ATK? Could you hint me where I shall improve? much appreciate and looking forward to your replies.
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The third bizarre is : I have physical 14 cpu in B, but fully running program with mpi: 58, they always shows 0% performance , anything wrong in my QW path setting or folders in clstr?
Last weekend I hit 3 issue in ATK mpi settings. The story is when I used 36 core to run the following script, it's quickly converged at 37 step in each loop. However, as increasing computing process to 44 core from 36, which gives not converged results, even >100 steps? Same code gives very different results due to process number setting, could you please explain this ? The second bizarre thing is, my cluster is made of A(44 core/256G ram)+B(14 core/128G ram), when I turn off B and run web example mpi_test.py with mpi "58" process in only A, which equally showing 1 master+57 slaves (completely ignores my physical cpu number is 44 ea in A) and keeps running, why? does ATK may virtualize cpu/process in A ? What's the correct concept between process and physical cpu count in ATK? Could you hint me where I shall improve? much appreciate and looking forward to your replies.
--------------
The third bizarre is : I have physical 14 cpu in B, but fully running program with mpi: 58, they always shows 0% performance , anything wrong in my QW path setting or folders in clstr?
18
General Questions and Answers / Re: How to build this cell?
« on: October 28, 2017, 13:32 »
yes, I'm using this function, but my points is how to transform x=[110], y=[001], z=[-1 1 0] to align with a,b,c. any ideal?
19
General Questions and Answers / How to build this cell?
« on: October 28, 2017, 10:59 »
Dear sirs, in this case, since all xyz is a complex combination of abc, how can I make it in Builder in ATK? what's the difference in choice S/Z in space group #137?
20
General Questions and Answers / Re: To generate a boundary in Voronoi polycrystal?
« on: August 16, 2017, 08:04 »
please give comments, thank you
21
General Questions and Answers / To generate a boundary in Voronoi polycrystal?
« on: August 14, 2017, 16:12 »
Dear masters
Is it possible to define a inner square boundary via voronoi builder?
thank you so much
Is it possible to define a inner square boundary via voronoi builder?
thank you so much
22
Installation and License Questions / Re: RuntimeError: To use interp='nn' (Natural Neighbor interpolation) in griddata,
« on: June 19, 2017, 15:47 »
You guys are really awesome!! that's what I'm looking for, this is fairly good enough to find effective mass difference in real space (even though BZ remains unknown to draw out) , thank you so much!!!
23
Installation and License Questions / Re: RuntimeError: To use interp='nn' (Natural Neighbor interpolation) in griddata,
« on: June 18, 2017, 18:12 »
Dear Sir
Would you please show me more examples of learning how to convert (kA,kB) to (kx,ky)? For example, to plot 2D surface (kz=0) in fig3.6 in http://www.iue.tuwien.ac.at/phd/dhar/node18.html. Thank you very much.
Would you please show me more examples of learning how to convert (kA,kB) to (kx,ky)? For example, to plot 2D surface (kz=0) in fig3.6 in http://www.iue.tuwien.ac.at/phd/dhar/node18.html. Thank you very much.
24
Installation and License Questions / Re: RuntimeError: To use interp='nn' (Natural Neighbor interpolation) in griddata,
« on: June 18, 2017, 12:20 »
Wonderful..!!!! you really do me a big favor.Thank you very much (BTW, your reply is very efficient!!!)
25
Installation and License Questions / RuntimeError: To use interp='nn' (Natural Neighbor interpolation) in griddata,
« on: June 18, 2017, 03:12 »
Dear Sir
When execute Prof. Blom's code "cb_plot.py" from
http://quantumwise.com/forum/index.php?topic=3376.0
I get an error:
File ".\build\lib\site-packages\matplotlib-1.5.0-py2.7-win-amd64.egg\matplotlib\mlab.py", line 3421, in griddata
RuntimeError: To use interp='nn' (Natural Neighbor interpolation) in griddata, natgrid must be installed. Either install it from http://github.com/matplotlib/natgrid or use interp='linear' instead.
how to I do to make it work?
Regards
When execute Prof. Blom's code "cb_plot.py" from
http://quantumwise.com/forum/index.php?topic=3376.0
I get an error:
File ".\build\lib\site-packages\matplotlib-1.5.0-py2.7-win-amd64.egg\matplotlib\mlab.py", line 3421, in griddata
RuntimeError: To use interp='nn' (Natural Neighbor interpolation) in griddata, natgrid must be installed. Either install it from http://github.com/matplotlib/natgrid or use interp='linear' instead.
how to I do to make it work?
Regards
26
General Questions and Answers / Re: SnGe with mGGA
« on: October 20, 2016, 06:07 »
Hi, Petr, could you kindly share one of your alloy BS results here? 
much appreciated.
Regards,
much appreciated.
Regards,
27
General Questions and Answers / Re: SnGe with mGGA
« on: October 17, 2016, 07:13 »
Jess's predictions seems not match with experiments' data:
1. in J. Appl. Phys. 112, 103715 (2012) the lowest conduction band for doping x=0.05
didn't not make much different from pure Ge's curve.
2. Eg_L is smaller than Eg_G at x=0.06
any suggestive basis or potential can we perform to fit experiment by ATK?
1. in J. Appl. Phys. 112, 103715 (2012) the lowest conduction band for doping x=0.05
didn't not make much different from pure Ge's curve.
2. Eg_L is smaller than Eg_G at x=0.06
any suggestive basis or potential can we perform to fit experiment by ATK?
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