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minor improvments in plovasp documentation

This commit is contained in:
Malte Schueler 2019-12-20 10:51:58 +01:00
parent 815e9adee8
commit 13252201e3
3 changed files with 26 additions and 14 deletions
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4
doc/guide/conv_vasp.rst
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@ -89,7 +89,7 @@ channel anyway, in case one forgets to set `LORBIT=14`.
In case of SrVO3 one may first want to perform a self-consistent
calculation to know the Fermi level and the rough position of the target states.
In the next step one sets `ICHARGE = 1` and adds the following additional lines
In the next step one sets `ICHARG = 1` and adds the following additional lines
into INCAR (provided that V is the second ion in POSCAR):
| `EMIN = 3.0`
@ -299,6 +299,8 @@ the local states:
* **CORR** (True/False): Determines if shell is correlated or not. At least one
shell has to be correlated. Default is True.
* **SORT** (integer): Overrides the default detection of ion sorts by supplying
an integer. Default is `None`, for which the default behavior is retained.
* **TRANSFORM** (matrix): local transformation matrix applied to all states
in the projector shell. The matrix is defined by a (multiline) block
of floats, with each line corresponding to a row. The number of columns

19
doc/guide/dftdmft_selfcons.rst
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@ -140,18 +140,21 @@ and proceeds with the next iteration. PLOVasp interface provides a shell-script
::
vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of VASP iterations with fixed charge density> [-v <VASP version>] [-p <path to VASP directory>] [<dmft_script.py>]
If the number of cores is not specified it is set to 1 by default.
If the number of cores is not specified it is set to 1 by default.
Set the number of times the dmft solver is called with -i <number of iterations>
<dmft_script.py> must provide an importable function 'dmft_cycle()'
which is invoked once per DFT+DMFT iteration. If the script name is
omitted the default name 'csc_dmft.py' is used.
Set the number of VASP iteration with a fixed charge density update
inbetween the dmft runs with -j <number of VASP iterations with fixed charge density>
If the path to VASP directory is not specified it must be provided by a
variable VASP_DIR.
Set the version of VASP by -v standard(default)/no_gamma_write to
specify if VASP writes the GAMMA file or not.
Set the version of VASP by -v standard(default)/no_gamma_write to
specify if VASP writes the GAMMA file or not.
If the path to VASP directory is not specified it must be provided by a
variable VASP_DIR.
<dmft_script.py> must provide an importable function 'dmft_cycle()'
which is invoked once per DFT+DMFT iteration. If the script name is
omitted the default name 'csc_dmft.py' is used.
which takes care of the process management. The user must, however, specify a path to VASP code and provide the DMFT Python-script. See for an example :ref:`NiO CSC tutorial<nio_csc>`.

17
shells/vasp_dmft.bash.in
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@ -9,15 +9,22 @@ Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of
If the number of cores is not specified it is set to 1 by default.
<dmft_script.py> must provide an importable function 'dmft_cycle()'
which is invoked once per DFT+DMFT iteration. If the script name is
omitted the default name 'csc_dmft.py' is used.
Set the number of times the dmft solver is called with -i <number of iterations>
Set the number of VASP iteration with a fixed charge density update
inbetween the dmft runs with -j <number of VASP iterations with fixed charge density>
Set the version of VASP by -v standard(default)/no_gamma_write to
specify if VASP writes the GAMMA file or not.
If the path to VASP directory is not specified it must be provided by a
variable VASP_DIR.
<dmft_script.py> must provide an importable function 'dmft_cycle()'
which is invoked once per DFT+DMFT iteration. If the script name is
omitted the default name 'csc_dmft.py' is used.
Set the version of VASP by -v standard(default)/no_gamma_write to
specify if VASP writes the GAMMA file or not.
"
}