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General Questions and Answers / Re: Phase transition
« on: September 8, 2017, 07:39 »
I mean, in order to compare the enthalpies, does number of atoms need to be same in both the phases?
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General Questions and Answers / Re: Phase transition
« on: September 7, 2017, 16:23 »
thank you sir
I have built a structure that has 14 atoms in the conventional cell (low pressure phase). And for the high pressure phase i am repeating the primitive cell 2x2x2 and then after some substitution and deletion ( for the vacancy), i got exactly 14 atoms which is the same as that of the low pressure conventional cell . Can i compare their enthalpy in this case?
I have built a structure that has 14 atoms in the conventional cell (low pressure phase). And for the high pressure phase i am repeating the primitive cell 2x2x2 and then after some substitution and deletion ( for the vacancy), i got exactly 14 atoms which is the same as that of the low pressure conventional cell . Can i compare their enthalpy in this case?
3
General Questions and Answers / Basis Sets
« on: September 7, 2017, 09:46 »
Sir
In OMX basis sets for aluminium there are two types one is Z=13 and the other Z=20. Can you please explain what does Z signify?
In OMX basis sets for aluminium there are two types one is Z=13 and the other Z=20. Can you please explain what does Z signify?
4
General Questions and Answers / Re: Optimization of any bulk crystal
« on: August 24, 2017, 12:40 »
Thank you. I will try that.
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General Questions and Answers / Re: Optimization of any bulk crystal
« on: August 24, 2017, 07:01 »
Yes Sir i have tried the one you are suggesting. But i need to fit the Murnaghan EOS with different volumes.
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General Questions and Answers / Re: Optimization of any bulk crystal
« on: August 23, 2017, 12:45 »
Thank you for your help.
I have optimized the internal coordinates of a bulk within a fixed volume using the optimizer . i want to do c/a optimization, and then the energy minimization by taking different volumes using the optimized c/a ratio. But my question is how can i optimize c/a ratio. please help
I have optimized the internal coordinates of a bulk within a fixed volume using the optimizer . i want to do c/a optimization, and then the energy minimization by taking different volumes using the optimized c/a ratio. But my question is how can i optimize c/a ratio. please help
7
General Questions and Answers / New Features of ATK
« on: August 23, 2017, 07:23 »
Hello sir
Can you please upload the materials of the latest webinar as soon as possible.
Can you please upload the materials of the latest webinar as soon as possible.
8
General Questions and Answers / Optimization of any bulk crystal
« on: August 23, 2017, 06:51 »
hello sir,
I am a beginner. I want to know the full procedure to optimize any bulk crystal using ATK.
I am a beginner. I want to know the full procedure to optimize any bulk crystal using ATK.
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