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first version of the SrVO3 tutorial / Wien2k version

This commit is contained in:
aichhorn 2018-08-06 14:41:54 +02:00 committed by Manuel
parent 9cf4521fec
commit 10018c6aa6
3 changed files with 102 additions and 7 deletions

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@ -0,0 +1,15 @@
3 ! Nsort
1 1 3 ! Mult(Nsort)
3 ! lmax
complex ! choice of angular harmonics
1 0 0 0 ! l included for each sort
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
cubic ! choice of angular harmonics
1 1 2 0 ! l included for each sort
0 0 2 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
01 !
0 ! SO flag
complex ! choice of angular harmonics
1 1 0 0 ! l included for each sort
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
-0.11 0.14

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@ -0,0 +1,25 @@
SrVO3
P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
MODE OF CALC=RELA unit=bohr
7.261300 7.261300 7.261300 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
V NPT= 781 R0=0.00005000 RMT= 1.91 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 3 ISPLIT=-2
-3: X=0.50000000 Y=0.00000000 Z=0.50000000
-3: X=0.50000000 Y=0.50000000 Z=0.00000000
O NPT= 781 R0=0.00010000 RMT= 1.70 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS

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@ -14,18 +14,67 @@ rotational-invariant Slater interaction Hamiltonian (:download:`dft_dmft_cthyb_s
<images_scripts/dft_dmft_cthyb_slater.py>`). The user has to adapt these
scripts to his own needs. How to execute your script is described :ref:`here<runpy>`.
The conversion will now be discussed in detail for the Wien2k and VASP packlages. For more details we refer to the :ref:`documentation <conversion>`.
TODO: At the end of this section we also provide hdf5 archives for this example, including data as function of DMFT iterations.
The conversion will now be discussed in detail for the Wien2k and VASP packages. For more details we refer to the :ref:`documentation <conversion>`.
Wien2k setup and conversion
===========================
Wien2k
======
TODO
DFT setup
---------
VASP setup and conversion
=========================
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:
.. literalinclude:: images_scripts/SrVO3.struct
Instead of going through the whole initialisation process, we can use ::
init -b -vxc 5 -numk 5000
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 ::
run
Wannier orbitals
----------------
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`:
.. literalinclude:: images_scripts/SrVO3.indmftpr
To prepare the input data for :program:`dmftproj` we execute lapw2 with the `-almd` option ::
x lapw2 -almd
Then :program:`dmftproj` is executed in its default mode (i.e. without spin-polarization or spin-orbit included) ::
dmftproj
This program produces the necessary files for the conversion to the hdf5 file structure. This is done using
the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. A simple python script that initialises the converter is::
from triqs_dft_tools.converters.wien2k_converter import *
Converter = Wien2kConverter(filename = "SrVO3")
After initializing the interface module, we can now convert the input
text files to the hdf5 archive by::
Converter.convert_dft_input()
This reads all the data, and stores everything that is necessary for the DMFT calculation in the file :file:`SrVO3.h5`.
VASP
====
DFT setup
---------
Wannier orbitals
----------------
TODO
The DMFT calculation
====================
@ -237,3 +286,9 @@ of the self energy and to stop (:emphasis:`fit_max_n`) before the noise fully ta
If it is difficult to find a reasonable fit in this region you should increase
your statistics (number of measurements). Keep in mind that :emphasis:`fit_min_n`
and :emphasis:`fit_max_n` also depend on :math:`\beta`.
Data for benchmark / comparison
-------------------------------
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.