DFT+DMFT calculations - Revision history

Hampel: /* References */

2026-03-31T09:04:18Z

References

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	== References ==		== References ==

	[[Category:Howto\|Howto]][[Category:Electronic occupancy\|Electronic occupancy]][[Category:Many-body perturbation theory\|Many-body perturbation theory]]		[[Category:Howto\|Howto]][[Category:Strongly correlated electrons\|Strongly correlated electrons]][[Category:Electronic occupancy\|Electronic occupancy]][[Category:Many-body perturbation theory\|Many-body perturbation theory]]

Hampel: /* Technical requirements */

2025-07-03T09:12:38Z

Technical requirements

← Older revision		Revision as of 09:12, 3 July 2025
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	To follow the tutorial VASP has to be compiled with [[:Category:HDF5 support\|HDF5 support]] and should be newer than version 6.5.0.		To follow the tutorial VASP has to be compiled with [[:Category:HDF5 support\|HDF5 support]] and should be newer than version 6.5.0.
	Additionally TRIQS has to be installed including its applications ctseg, maxent, dft_tools, and solid_dmft. See the following [https://triqs.github.io/solid_dmft/install.html installation instructions]. TRIQS can easiest be obtained via [https://triqs.github.io/triqs/latest/install.html#anaconda conda].		Additionally TRIQS has to be installed including its applications ctseg, maxent, dft_tools, and solid_dmft in version 3.4.0 or newer. See the following [https://triqs.github.io/solid_dmft/install.html installation instructions]. TRIQS can easiest be obtained via [https://triqs.github.io/triqs/latest/install.html#anaconda conda].
			{{NB\|mind\| Currently this tutorial requires the installation of the unstable branch of TRIQS/dft_tools and TRIQS/solid_dmft manually from source. The features will be part of the upcoming release 3.4.0 of TRIQS.}}

	== Step-by-step tutorial ==		== Step-by-step tutorial ==

Hampel: /* Step 4: Perform a CSC DFT+DMFT calculation */

2025-07-03T08:44:13Z

Step 4: Perform a CSC DFT+DMFT calculation

← Older revision		Revision as of 08:44, 3 July 2025
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	This is a general hdf5 library runtime flag allowing for simultaneous read / write access to h5 files. However, it depends on the installation of the library if this is necessary or not.		This is a general hdf5 library runtime flag allowing for simultaneous read / write access to h5 files. However, it depends on the installation of the library if this is necessary or not.


	Run the calculation via ''mpirun solid_dmft 1>out 2>err &''.		Run the calculation via ''mpirun solid_dmft 1>out 2>err &''.

Hampel: /* Step 4: Perform a CSC DFT+DMFT calculation */

2025-07-03T08:43:58Z

Step 4: Perform a CSC DFT+DMFT calculation

← Older revision		Revision as of 08:43, 3 July 2025
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	{{TAG\|LSYNCH5}} = True		{{TAG\|LSYNCH5}} = True

	{{TAG\|ICHARG}}=5 will enable the CSC mode in VASP to communicate with TRIQS. {{TAG\|LSYNCH5}}=True allows TRIQS to write into the hdf5 file created by VASP. ~~On some systems~~ it may be necessary to set the following environment variable before running solid_dmft:		{{TAG\|ICHARG}}=5 will enable the CSC mode in VASP to communicate with TRIQS. {{TAG\|LSYNCH5}}=True allows TRIQS to write into the hdf5 file created by VASP. Additionally, it may be necessary on some systems to set the following environment variable before running solid_dmft:

	export HDF5_USE_FILE_LOCKING=FALSE		export HDF5_USE_FILE_LOCKING=FALSE

Hampel: /* Step 4: Perform a CSC DFT+DMFT calculation */

2025-07-03T06:42:00Z

Step 4: Perform a CSC DFT+DMFT calculation

← Older revision		Revision as of 06:42, 3 July 2025
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	{{TAG\|LSYNCH5}} = True		{{TAG\|LSYNCH5}} = True

	{{TAG\|ICHARG}}=5 will enable the CSC mode in VASP to communicate with TRIQS. {{TAG\|LSYNCH5}}=True allows TRIQS to write into the hdf5 file created by VASP.		{{TAG\|ICHARG}}=5 will enable the CSC mode in VASP to communicate with TRIQS. {{TAG\|LSYNCH5}}=True allows TRIQS to write into the hdf5 file created by VASP. On some systems it may be necessary to set the following environment variable before running solid_dmft:

			export HDF5_USE_FILE_LOCKING=FALSE

			This is a general hdf5 library runtime flag allowing for simultaneous read / write access to h5 files. However, it depends on the installation of the library if this is necessary or not.


	Run the calculation via ''mpirun solid_dmft 1>out 2>err &''.		Run the calculation via ''mpirun solid_dmft 1>out 2>err &''.

Hampel: /* Step 3: Perform a DMFT calculation */

2025-07-01T14:53:58Z

Step 3: Perform a DMFT calculation

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	n_iw = 501		n_iw = 501
	n_tau = 10001		n_tau = 10001

			enforce_off_diag = false
			block_threshold= 0.001

	h_int_type = "density_density"		h_int_type = "density_density"

Hampel: /* Step 4: Perform a CSC DFT+DMFT calculation */

2025-05-16T12:20:26Z

Step 4: Perform a CSC DFT+DMFT calculation

← Older revision		Revision as of 12:20, 16 May 2025
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	</syntaxhighlight>		</syntaxhighlight>
	This will load the sigma from the file ''vasp.h5'' in the folder ''dmft-os/U8.0-J1.0-beta20-qmc1e+7'' and instruct solid_dmft to perform a CSC calculation.		This will load the sigma from the file ''vasp.h5'' in the folder ''dmft-os/U8.0-J1.0-beta20-qmc1e+7'' and instruct solid_dmft to perform a CSC calculation.

			Also add the following lines to the {{FILE\|INCAR}} file:

			{{TAG\|ICHARG}} = 5
			{{TAG\|AMIX}} = 0.08
			{{TAG\|LSYNCH5}} = True

			{{TAG\|ICHARG}}=5 will enable the CSC mode in VASP to communicate with TRIQS. {{TAG\|LSYNCH5}}=True allows TRIQS to write into the hdf5 file created by VASP.

	Run the calculation via ''mpirun solid_dmft 1>out 2>err &''.		Run the calculation via ''mpirun solid_dmft 1>out 2>err &''.
	Check the directory for the std output and all related DMFT files.		Check the directory for the std output and all related DMFT files.

Hampel: /* Step 2: Convert the VASP output to TRIQS input */

2025-03-03T13:43:54Z

Step 2: Convert the VASP output to TRIQS input

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 We will use the converter tool inside of TRIQS/dft_tools to convert the VASP output to a TRIQS input file. To this end, we prepare a config file ''plo.cfg'' with the following content:
-  [General]
+[Group 1]
-  DOSMESH = -10 10 3001
+SHELLS = 1
 EWINDOW = -10 10
-  [Group 1]
+BANDS = 5 14
 For details on the config file see the [https://triqs.github.io/dft_tools/latest/guide/conv_vasp.html DFT tools documentation]. The converter can be run by creating a small python script with the following content:
 <syntaxhighlight lang="python">

Ftran at 15:54, 27 February 2025

2025-02-27T15:54:33Z

← Older revision		Revision as of 15:54, 27 February 2025
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	Density-functional theory plus dynamical mean-field theory (DFT+DMFT){{cite\|kotliar:rmp:2006}} is an advanced extension of DFT that provides a more accurate treatment of strongly correlated materials including dynamical effects at finite temperature compared to ~~the {{TAG~~\|DFT+U~~: formalism}}~~.		Density-functional theory plus dynamical mean-field theory (DFT+DMFT){{cite\|kotliar:rmp:2006}} is an advanced extension of DFT that provides a more accurate treatment of strongly correlated materials including dynamical effects at finite temperature compared to [[:Category:DFT+U\|DFT+U]].
	DFT+DMFT calculations are not within VASP, but VASP allows to interface external DMFT codes.		DFT+DMFT calculations are not within VASP, but VASP allows to interface external DMFT codes.
	Here, we will guide through the steps to perform a DFT+DMFT calculation using the TRIQS software library{{cite\|parcollet:cpc:196}}, more specifically the TRIQS/solid_dmft software{{cite\|merkel:joss:7}}.		Here, we will guide through the steps to perform a DFT+DMFT calculation using the TRIQS software library{{cite\|parcollet:cpc:196}}, more specifically the TRIQS/solid_dmft software{{cite\|merkel:joss:7}}.
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	== Theory overview ==		== Theory overview ==
	Similarly to the [[:Category:GW\|GW method]], DFT+DMFT relies on the [[GW_approximation_of_Hedin%27s_equations#Green's_functions\|Green's functions formalism]].		Similarly to the [[:Category:GW\|GW method]], DFT+DMFT relies on the [[GW_approximation_of_Hedin%27s_equations#Green's_functions\|Green's functions formalism]].
	But, in contrast to {{TAG\|GW}}, DMFT is working on a projected sub-space of the KS states, much like [[DFT+U~~: formalism~~]].		But, in contrast to {{TAG\|GW}}, DMFT is working on a projected sub-space of the KS states, much like [[:Category:DFT+U\|DFT+U]].
	The projection is performed in VASP in the same way it is done for the {{TAG\|LDAU}} tag by projecting the KS states on localized orbitals provided by the PAW formalism:		The projection is performed in VASP in the same way it is done for the {{TAG\|LDAU}} tag by projecting the KS states on localized orbitals provided by the PAW formalism:

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	</syntaxhighlight>		</syntaxhighlight>
	==Related tags and articles==		==Related tags and articles==
	{{FILE\|vaspgamma.h5}}, {{FILE\|GAMMA}}~~, [[DFT+U: formalism]]~~, {{TAG\|ICHARG}}, [[Matsubara formalism]]		{{FILE\|vaspgamma.h5}}, {{FILE\|GAMMA}}, {{TAG\|ICHARG}}, [[Matsubara formalism]]

	== References ==		== References ==

	[[Category:Howto\|Howto]][[Category:Electronic occupancy\|Electronic occupancy]][[Category:Many-body perturbation theory\|Many-body perturbation theory]]		[[Category:Howto\|Howto]][[Category:Electronic occupancy\|Electronic occupancy]][[Category:Many-body perturbation theory\|Many-body perturbation theory]]

Hampel: /* Step 2: Convert the VASP output to TRIQS input */

2025-02-27T11:44:31Z

Step 2: Convert the VASP output to TRIQS input

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      Impurity density: 8.43614117771427
-We can plot the DFT DOS from VASP together with the DOS of the projected orbitals from VASP:
+We can plot the DFT DOS from VASP together with the DOS of the projected orbitals from VASP via the following python code using py4vasp:
 [[File:Dft dmft tutorial 1.png|none|thumb|DFT total DOS and projector DOS from TRIQS/DFT_Tools|600px]]