Hello to all
I am trying to calculate resistivity, thermal conductivity for TiC (cubic, NaCl structure) using Elphon tutorial of the abinit. I have successfully run upto 5th step. However, after completion of step 5, relevent files (*A2F*, *RHO, *WTH) are not coming.
May be something is missing in my input files. Can anyone help me in correcting / identifying the problem. I am attaching my input files.
A part from this, I am also trying to calculate these properties for hexagonal system. Therefore, I request you all to suggest me also for the correct input file for hexagonal material.
thanks in advance
Ashish
Thermal conductivity for cubic materials
Moderators: mverstra, joaocarloscabreu
Thermal conductivity for cubic materials
- Attachments
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telphon_1.in- telphon_1.in
- (1.34 KiB) Downloaded 446 times
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- telph_2.in
- telphon_2.in
- (106 Bytes) Downloaded 387 times
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- telphon_3.in
- telphon_3.in
- (467 Bytes) Downloaded 398 times
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- telphon_4.in
- telphon_4.in
- (944 Bytes) Downloaded 383 times
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- telphon_5.in
- telphon_5.in
- (1.28 KiB) Downloaded 371 times
Re: Thermal conductivity for cubic materials
1) The tutorial does not activate the transport part. Check test files v5-85-90 or so, and the _tr input variables.
2) eph gets you the electronic thermal conductivity. For TiC this will be 0 if it's an insulator, and a large part of the full kappa comes from the phonon heat conductivity.
2) eph gets you the electronic thermal conductivity. For TiC this will be 0 if it's an insulator, and a large part of the full kappa comes from the phonon heat conductivity.
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
Re: Thermal conductivity for cubic materials
To,
Matthieu Verstraete
University of Liege, Belgium
Sir,
Thank you for your response. I have seen tutorial V5/t89.in it contains transport variable (ifltransport). I have tried to run transport properties using t89.in and telphon_6.in.
Again it showing error as informations are missing in the DDB.
I am sending *in *out and *log files as attachment. Please help me in correcting my input file.
thanks in advance
Ashish
Matthieu Verstraete
University of Liege, Belgium
Sir,
Thank you for your response. I have seen tutorial V5/t89.in it contains transport variable (ifltransport). I have tried to run transport properties using t89.in and telphon_6.in.
Again it showing error as informations are missing in the DDB.
I am sending *in *out and *log files as attachment. Please help me in correcting my input file.
thanks in advance
Ashish
- Attachments
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- t89.in
- (1.04 KiB) Downloaded 402 times
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- t89.log
- (17.21 KiB) Downloaded 390 times
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- t89.out
- (4.42 KiB) Downloaded 374 times
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- telphon_6.in
- (1.33 KiB) Downloaded 386 times
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- telphon_6.out
- (4.33 KiB) Downloaded 398 times
Re: Thermal conductivity for cubic materials
Your DDB and/or GKK files are probably incomplete, as the code complains. Check you have set rfatpol to 1 natom, and that all files have been included. You probably left the defaults for the tutorials and tests, which is just for 1 atom.
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium