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General Questions and Answers / MPIDU_Complete_posted_with_error(1710)
« on: September 2, 2021, 10:20 »
During Raman calculation I am getting "MPIDU_Complete_posted_with_error(1710)" this error. How to overcome this?
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General Questions and Answers / Magnitude of charge density using ATK
« on: June 13, 2021, 11:57 »
How to get the spatial coordinate (x, y, z coordinate) vs charge density in a text file.
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General Questions and Answers / Query regatding MD Simulation
« on: December 1, 2020, 17:01 »
Is it possible to perform MD simulation in acidic medium? If possible then how? How to calculate the interaction energy from MD simulation?
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General Questions and Answers / Band Decomposed charge density of valence band and conduction band
« on: September 25, 2020, 15:55 »
I am interested to calculate the band decomposed charge density of valence band (VB) and conduction band (CB) as shown in the paper (J. Phys. Chem. C 2019, 123, 4567−4573). My system contains only carbon atoms with three different coordination and are represented by C1 (4 coordinated), C2 (3 coordinated) and C3 (two coordinated) and to check which atom is contributed in VB and CB. I have not found any direct analysis tool to perform this in ATK. However, I have performed Bloch state calculation as per the suggestion mentioned in the ATK forum. I have plotted the isosurface plot of Bloch state (BlochState.png) and observed that phase (radian) is plotted but I am interested in the electron density (Å^-3).
I have two queries in this regard,
(a) Could you please explain how I can plot charge density from the Bloch state or Eigen state?
(b) Could you please also explain what the physical interpretation of the BlochState plot is?
I am eagerly waiting for the response. Kindly note that I have communicated a paper and in the revision, reviewer asked to give the electron density plot of VB and CB.
I have two queries in this regard,
(a) Could you please explain how I can plot charge density from the Bloch state or Eigen state?
(b) Could you please also explain what the physical interpretation of the BlochState plot is?
I am eagerly waiting for the response. Kindly note that I have communicated a paper and in the revision, reviewer asked to give the electron density plot of VB and CB.
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General Questions and Answers / Phonon DOS
« on: August 26, 2020, 19:16 »
Could you please tell me how to get the projected phonondos using quantumATK? Actually I have a 2D carbon material in which three different coordination of Carbon atom is present and I want to investigate the contribution in the phonon dos for each type of carbon atom.
Thanking you in advance.
Thanking you in advance.
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General Questions and Answers / Query regarding thermoelectric calculation
« on: July 22, 2020, 19:08 »
The error that I have encountered and mentioned in the previous mail has now been sorted out. Actually, I have run again the dynamical matrix but I have kept the name of .hdf5 file same as that of the previous calculation and also run phonon transmission calculation in a single run and now the calculation finished normally. However, I have several queries related to thermoelectric properties.
1. The electron transmission spectra and phonon transmission spectra using force field (FF) and DFT methods differ significantly, which is quite obvious. However, the nature of the transmission spectra using FF and mentioned in other papers is showing a step function with integer values while the same spectra obtained using DFT functional is not obeying the above condition. Kindly suggest me whether my calculation is correct or I have done something wrong. Actually, I am doing first time this type of calculation without confirming the results it is very difficult for me to proceed further.
2. Can you please suggest to me how to evaluate the thermoelectric properties for n-type and p-type doping as mentioned in the papers attached below?
3. Can you please tell me which peak I should take for evaluating the thermoelectric properties? Is it the highest peak in the given energy range or the first peak around the Fermi level?
1. The electron transmission spectra and phonon transmission spectra using force field (FF) and DFT methods differ significantly, which is quite obvious. However, the nature of the transmission spectra using FF and mentioned in other papers is showing a step function with integer values while the same spectra obtained using DFT functional is not obeying the above condition. Kindly suggest me whether my calculation is correct or I have done something wrong. Actually, I am doing first time this type of calculation without confirming the results it is very difficult for me to proceed further.
2. Can you please suggest to me how to evaluate the thermoelectric properties for n-type and p-type doping as mentioned in the papers attached below?
3. Can you please tell me which peak I should take for evaluating the thermoelectric properties? Is it the highest peak in the given energy range or the first peak around the Fermi level?
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General Questions and Answers / Regarding phonon transmission calculation using quantumATK
« on: June 30, 2020, 09:57 »
I have optimized a unit cell of pentagraphene and then design a device configuration by repating it along z direction for calculating its thermoelectric properties. After optimizing the device I have runned for phonon transmission calculation using semiemperical theory. But after generating the dynamical matrix from displaced forces within a few minutes the phonon transmission calculation has started but after around roughly 3 days I have observed no progress in the output. I am not understanding why semi emperical calculation is taking so much time. I have attached the relevant files. Kindly suggest me what should I do to get the correct phonon transmission spectra?
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General Questions and Answers / Error during phonon calculation
« on: June 20, 2020, 16:29 »
I have doped boron and nitrogen in twin-graphene structure. Phonon band structure calculation for same no of atom of pristine structure and one configuration of BN doped twin graphene is completed successfully but for some cases job terminated. Kindly suggest me how to get phonon band structure. The input and corresponding output is attached herewith for your reference.
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General Questions and Answers / Error in initial state energy durin electron_phonon_coupling
« on: June 13, 2020, 20:06 »
During a electron_phonon_coupling calculation the job is terminated by showing increase initial state energy range. Can you please suggest how to decide what should be the value for initial state energy range? The input file is attached for your reference.
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General Questions and Answers / Query related Open-shell singlets calculation in ATK
« on: June 3, 2020, 20:28 »
I have optimized an 2D structure in which three different cordination of carbon is present. In case of three cordinated carbon we are expecting two single bond and one double bond but unfortunately we are getting some different situation. One reason may be the wave function is an open-shell singlet. Whether open-shell singlets can be performed using ATK for periodic structures and how can I get rid of this problem?
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General Questions and Answers / Query regarding HSE functional
« on: April 6, 2020, 10:47 »
I want to calculate band structure of a 2D material using HSE functional. I have optimized the structure initially using GGA-PBE method and starting from this geomerty I have started the calculation for optimization using HSE functional (Two compute node used each having 24 processor). The unit cell consists of 26 atoms. But the job is running since last ten days. Actually I am very much confused whether the calculation is running in right direction or not. Kindly suggest me. Also give me an idea how to get band gap using HSE functional within a limited time period.
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General Questions and Answers / How to calculate piezoelectric tensor for a 2D material
« on: March 1, 2020, 05:09 »
Dear Sir/Madam
Kindly help me to calculate the piezoelectric tensor for a 2D material. I have calculated for a 2D material using ATK analysis and the coefficient I have obtained are in the units of C/m^2 whereas in most of the papers the coefficient for a 2D material are in the units of C/m.
Kindly help me to calculate the piezoelectric tensor for a 2D material. I have calculated for a 2D material using ATK analysis and the coefficient I have obtained are in the units of C/m^2 whereas in most of the papers the coefficient for a 2D material are in the units of C/m.
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General Questions and Answers / Regarding phonon band structure calculation
« on: February 24, 2020, 11:14 »
Dear Sir/Madam,
I have calculated phonon band structure using ATK. I have got the plot for Energy versus high symmetry point. But in general frequency versus high symmetry point is reported in many papers.
Kindly tell me how to get the curve in terms of frequency.
I have calculated phonon band structure using ATK. I have got the plot for Energy versus high symmetry point. But in general frequency versus high symmetry point is reported in many papers.
Kindly tell me how to get the curve in terms of frequency.
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General Questions and Answers / Query regarding deformation potential constant
« on: February 22, 2020, 13:49 »
Dear Sir/Madam,
I want to calculate carrier mobility using deformation potential theory for that I required deformation potential constant. I have found some papers (Carbon 130 (2018) 206-214, Carbon 124 (2017) 228-237) where they used ATK for calculating the same. Kindly suggest me how to calculate this using ATK. In ATK in the analysis section deformation potential is there but I have seen the background theory is different as that of I required.
Kindly help me to sort out this.
I want to calculate carrier mobility using deformation potential theory for that I required deformation potential constant. I have found some papers (Carbon 130 (2018) 206-214, Carbon 124 (2017) 228-237) where they used ATK for calculating the same. Kindly suggest me how to calculate this using ATK. In ATK in the analysis section deformation potential is there but I have seen the background theory is different as that of I required.
Kindly help me to sort out this.
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General Questions and Answers / Regarding semiemperical calculator
« on: January 21, 2020, 17:24 »
In the semiemperical calculator I have found the option of k-point sampling. But whether in semiemperical calculation k-point sampling and mesh cutoff of convergence is necessary. Kindly suggest in this regard.
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