mirror of https://github.com/triqs/dft_tools
first version of the SrVO3 tutorial / Wien2k version
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aichhorn
Manuel
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3 ! Nsort
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1 1 3 ! Mult(Nsort)
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3 ! lmax
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complex ! choice of angular harmonics
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1 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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cubic ! choice of angular harmonics
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1 1 2 0 ! l included for each sort
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0 0 2 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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01 !
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0 ! SO flag
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complex ! choice of angular harmonics
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1 1 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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-0.11 0.14
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SrVO3
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P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
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MODE OF CALC=RELA unit=bohr
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7.261300 7.261300 7.261300 90.000000 90.000000 90.000000
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ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
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MULT= 1 ISPLIT= 2
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Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.0
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
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MULT= 1 ISPLIT= 2
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V NPT= 781 R0=0.00005000 RMT= 1.91 Z: 23.0
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000
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MULT= 3 ISPLIT=-2
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-3: X=0.50000000 Y=0.00000000 Z=0.50000000
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-3: X=0.50000000 Y=0.50000000 Z=0.00000000
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O NPT= 781 R0=0.00010000 RMT= 1.70 Z: 8.0
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LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
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0.0000000 1.0000000 0.0000000
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-1.0000000 0.0000000 0.0000000
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0 NUMBER OF SYMMETRY OPERATIONS
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@ -14,18 +14,67 @@ rotational-invariant Slater interaction Hamiltonian (:download:`dft_dmft_cthyb_s
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<images_scripts/dft_dmft_cthyb_slater.py>`). The user has to adapt these
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scripts to his own needs. How to execute your script is described :ref:`here<runpy>`.
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The conversion will now be discussed in detail for the Wien2k and VASP packlages. For more details we refer to the :ref:`documentation <conversion>`.
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TODO: At the end of this section we also provide hdf5 archives for this example, including data as function of DMFT iterations.
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The conversion will now be discussed in detail for the Wien2k and VASP packages. For more details we refer to the :ref:`documentation <conversion>`.
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Wien2k setup and conversion
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===========================
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Wien2k
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======
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TODO
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DFT setup
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---------
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VASP setup and conversion
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=========================
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First, we do a DFT calculation, using the Wien2k package. As main input file we have to provide the so-called struct file :file:`SrVO3.struct`. We use the following:
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.. literalinclude:: images_scripts/SrVO3.struct
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Instead of going through the whole initialisation process, we can use ::
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init -b -vxc 5 -numk 5000
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This is setting up a non-magnetic calculation, using the LDA and 5000 k-points in the full Brillouin zone. As usual, we start the DFT self consistent cycle by the Wien2k script ::
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run
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Wannier orbitals
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----------------
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As a next step, we calculate localised orbitals for the t2g orbitals. We use the same input file for :program:`dmftproj` as it was used in the :ref:`documentation`:
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.. literalinclude:: images_scripts/SrVO3.indmftpr
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To prepare the input data for :program:`dmftproj` we execute lapw2 with the `-almd` option ::
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x lapw2 -almd
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Then :program:`dmftproj` is executed in its default mode (i.e. without spin-polarization or spin-orbit included) ::
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dmftproj
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This program produces the necessary files for the conversion to the hdf5 file structure. This is done using
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the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. A simple python script that initialises the converter is::
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from triqs_dft_tools.converters.wien2k_converter import *
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Converter = Wien2kConverter(filename = "SrVO3")
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After initializing the interface module, we can now convert the input
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text files to the hdf5 archive by::
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Converter.convert_dft_input()
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This reads all the data, and stores everything that is necessary for the DMFT calculation in the file :file:`SrVO3.h5`.
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VASP
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====
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DFT setup
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---------
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Wannier orbitals
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----------------
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TODO
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The DMFT calculation
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====================
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@ -237,3 +286,9 @@ of the self energy and to stop (:emphasis:`fit_max_n`) before the noise fully ta
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If it is difficult to find a reasonable fit in this region you should increase
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your statistics (number of measurements). Keep in mind that :emphasis:`fit_min_n`
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and :emphasis:`fit_max_n` also depend on :math:`\beta`.
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Data for benchmark / comparison
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-------------------------------
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TODO: We should provide two h5 files, one fore Wien2k and one for VASP, with selfs for, say, 15 DMFT iterations. Then people can check what they are doing.
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