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General Questions and Answers / Re: How to export the data of surfacebandstructure?
« on: June 17, 2019, 10:22 »
thank you very much for your reply 
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General Questions and Answers / How to export the data of surfacebandstructure?
« on: June 4, 2019, 15:14 »
Dear Quantumwise staffs:
In ATK2019.03, surfacebandstructure can be calculated, but the data in the hdf5 file can't be export as 'txt' file？ and it can only polt the A(ε,K║)?
what about the 2D Brillouin District at the definite Z along the C axis? just like the paper you post on the NANOLETTER(DOI:10.1021/acs.nanolett.7b02511). could you help me for these problems?
In ATK2019.03, surfacebandstructure can be calculated, but the data in the hdf5 file can't be export as 'txt' file？ and it can only polt the A(ε,K║)?
what about the 2D Brillouin District at the definite Z along the C axis? just like the paper you post on the NANOLETTER(DOI:10.1021/acs.nanolett.7b02511). could you help me for these problems?
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General Questions and Answers / Re: A problem of finite bias in spin calculation
« on: May 8, 2019, 09:01 »
In this calculation , 0.1 V is OK, 0.2,0.3,0.4V cant get converged. In the artcile, they calculate from -1V to 1V
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General Questions and Answers / A problem of finite bias in spin calculation
« on: May 8, 2019, 08:56 »
Dear QuantumwiseStaffs:
Recently, I am tring to reappear this work :doi.org/10.1088/1361-648X/ab1732. few days ago, I faced the converge problem:https://forum.quantumatk.com/index.php?topic=6045.0
Thanks to Mr Anders Blom, his advice is useful , I get the converged result in 0V bias. But when bias applied, the convergence is geting worse. Even small bias voltage such as 0.1V or -0.1V applied, the calculation still get converged.
I have tested many LCAO Basis SET, and found that HGH basis set is suitable for the bulk and device configuration at 0V voltage. And I found that if i use GGA -PBE for nonspin calculation, all bias voltages will well converged. Is it means that my device configuration is reasonable？
My ATK version is 2019.03 and the author's is Atk2015, does the different atk version cause these problem?
In nonspin calculation, only spin up electron(default) is consided, and in spin calculation with SGGA, spin up and down electron are consided. can we only consider spin up(down) electron? does these two types of Hamilton in density matrix cause the numberical error in the NEGF step?
I will upload my py files , could you tell me the reason of the poor convergence? If you want to reappear the work, what bias set you will use?
PS; all the converge skills in the guidelines i have tried, only Mr Anders Blom's advice is work in this calculation.
Recently, I am tring to reappear this work :doi.org/10.1088/1361-648X/ab1732. few days ago, I faced the converge problem:https://forum.quantumatk.com/index.php?topic=6045.0
Thanks to Mr Anders Blom, his advice is useful , I get the converged result in 0V bias. But when bias applied, the convergence is geting worse. Even small bias voltage such as 0.1V or -0.1V applied, the calculation still get converged.
I have tested many LCAO Basis SET, and found that HGH basis set is suitable for the bulk and device configuration at 0V voltage. And I found that if i use GGA -PBE for nonspin calculation, all bias voltages will well converged. Is it means that my device configuration is reasonable？
My ATK version is 2019.03 and the author's is Atk2015, does the different atk version cause these problem?
In nonspin calculation, only spin up electron(default) is consided, and in spin calculation with SGGA, spin up and down electron are consided. can we only consider spin up(down) electron? does these two types of Hamilton in density matrix cause the numberical error in the NEGF step?
I will upload my py files , could you tell me the reason of the poor convergence? If you want to reappear the work, what bias set you will use?
PS; all the converge skills in the guidelines i have tried, only Mr Anders Blom's advice is work in this calculation.
5
General Questions and Answers / Re: The spin magnetic tunnel junction cant get converged
« on: April 20, 2019, 07:08 »
Thank you for your reply
6
General Questions and Answers / A license error
« on: April 19, 2019, 07:32 »
Dear Quantumwise staffs:
There are something wrong with my license files or lmgrd. The calculation was stopped suddenly last night, we checked the log file and find that 'License Error: Unable to obtain a required license for the
requested license feature. It could mean there are no valid
licenses left, a problem with the connection to the license
server, or the license file does not contain the requested feature.
See below for more details'
we restart the lmgrd and sloved the problem , and restart our calculation, but it dead again after five or six hours. the log file is the same as before.
we want to know, what is wrong with the license and lmgrd and how to slove it .
There are something wrong with my license files or lmgrd. The calculation was stopped suddenly last night, we checked the log file and find that 'License Error: Unable to obtain a required license for the
requested license feature. It could mean there are no valid
licenses left, a problem with the connection to the license
server, or the license file does not contain the requested feature.
See below for more details'
we restart the lmgrd and sloved the problem , and restart our calculation, but it dead again after five or six hours. the log file is the same as before.
we want to know, what is wrong with the license and lmgrd and how to slove it .
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General Questions and Answers / Re: what's the difference between the two models in version 2018.06
« on: March 6, 2019, 12:10 »
Thank you vrey much
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General Questions and Answers / Re: what's the difference between the two models in version 2018.06
« on: March 4, 2019, 05:50 »
the difference between elctrostaticdifferencepotential
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General Questions and Answers / Re: what's the difference between the two models in version 2018.06
« on: March 4, 2019, 05:48 »
log file
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General Questions and Answers / Re: what's the difference between the two models in version 2018.06
« on: March 4, 2019, 05:10 »
log file
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General Questions and Answers / what's the difference between the two models in version 2018.06
« on: March 4, 2019, 03:45 »
Dear Quantumwise staffs:
I have calculated two MTJ models, the only difference is the electrode extend region length.and I get two converged results.The log file and the hdf5 file show that these two results are almost the same. and in the log file , I found the central region SCF process are different. In the end I calculated the Electrostaticdifferencepotential,and the difference is almost zero .
But the size of hdf5 files are different. The elctest4.hdf5 is 154MB,and the elctest5.hdf5 is 220MB.
can you tell me if the configuration in elctest5.py suitable? because this configuration is helpful for convergence.
I guess the central region in both models are calculated in the same way. Is that so? and why the two hdf5 files have different size?
I have calculated two MTJ models, the only difference is the electrode extend region length.and I get two converged results.The log file and the hdf5 file show that these two results are almost the same. and in the log file , I found the central region SCF process are different. In the end I calculated the Electrostaticdifferencepotential,and the difference is almost zero .
But the size of hdf5 files are different. The elctest4.hdf5 is 154MB,and the elctest5.hdf5 is 220MB.
can you tell me if the configuration in elctest5.py suitable? because this configuration is helpful for convergence.
I guess the central region in both models are calculated in the same way. Is that so? and why the two hdf5 files have different size?
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General Questions and Answers / Re: Can we use ATK to calculate the real-space PDOS?
« on: February 26, 2019, 03:02 »
thank you for your answer. But my configurtion has only one layer, what shou I do ?
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General Questions and Answers / Can we use ATK to calculate the real-space PDOS?
« on: February 25, 2019, 10:46 »
Dear all,
I want to calculate the real space resolved DOS using ATK. As shown in the attached picture, the LDOS maps of a bulk system are sampled in different heights over the atomic plan. In ATK script generator, I find that the the PDOS can be projected to different projections, but no xyz projection is found (I have tested spin.x, spin.y and spin.z. It is not the x, y and z coordinates). It seems that PDOS of a bulk system can not be resolved in real-space as the open device system. Besides, the Bloch State can be calculated in specific k-point and quantum number. And it is exactly a class inherit from the GridValues object(As described in https://docs.quantumatk.com/manual/Types/GridValues/GridValues.html#gridvalues-c), thus it is convenient to analyse Bloch State in real-space. In a way, Bloch State can represent the intensity of DOS. The problem is that I want to analyse the system in a large range of Energy from -2 eV to 2 eV (with 0.01 eV step), and the Bloch State calculation can not be assigned to specific energy level.
Can you give me some advices?
Thanks,
I want to calculate the real space resolved DOS using ATK. As shown in the attached picture, the LDOS maps of a bulk system are sampled in different heights over the atomic plan. In ATK script generator, I find that the the PDOS can be projected to different projections, but no xyz projection is found (I have tested spin.x, spin.y and spin.z. It is not the x, y and z coordinates). It seems that PDOS of a bulk system can not be resolved in real-space as the open device system. Besides, the Bloch State can be calculated in specific k-point and quantum number. And it is exactly a class inherit from the GridValues object(As described in https://docs.quantumatk.com/manual/Types/GridValues/GridValues.html#gridvalues-c), thus it is convenient to analyse Bloch State in real-space. In a way, Bloch State can represent the intensity of DOS. The problem is that I want to analyse the system in a large range of Energy from -2 eV to 2 eV (with 0.01 eV step), and the Bloch State calculation can not be assigned to specific energy level.
Can you give me some advices?
Thanks,
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General Questions and Answers / Re: The spin magnetic tunnel junction cant get converged
« on: February 23, 2019, 11:49 »
the script doesnt work ,the result is similar to before . thank you anywhere
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General Questions and Answers / Re: The spin magnetic tunnel junction cant get converged
« on: February 22, 2019, 12:01 »
yes i did ,
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