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minor improvments in plovasp documentation

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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 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. 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): into INCAR (provided that V is the second ion in POSCAR):
| `EMIN = 3.0` | `EMIN = 3.0`
@ -299,6 +299,8 @@ the local states:
* **CORR** (True/False): Determines if shell is correlated or not. At least one * **CORR** (True/False): Determines if shell is correlated or not. At least one
shell has to be correlated. Default is True. 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 * **TRANSFORM** (matrix): local transformation matrix applied to all states
in the projector shell. The matrix is defined by a (multiline) block 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 of floats, with each line corresponding to a row. The number of columns

15
doc/guide/dftdmft_selfcons.rst
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@ -141,17 +141,20 @@ 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>] 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()' Set the number of VASP iteration with a fixed charge density update
which is invoked once per DFT+DMFT iteration. If the script name is inbetween the dmft runs with -j <number of VASP iterations with fixed charge density>
omitted the default name 'csc_dmft.py' is used.
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 Set the version of VASP by -v standard(default)/no_gamma_write to
specify if VASP writes the GAMMA file or not. 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>`. 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. 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()' Set the number of times the dmft solver is called with -i <number of iterations>
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>
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 If the path to VASP directory is not specified it must be provided by a
variable VASP_DIR. variable VASP_DIR.
Set the version of VASP by -v standard(default)/no_gamma_write to <dmft_script.py> must provide an importable function 'dmft_cycle()'
specify if VASP writes the GAMMA file or not. which is invoked once per DFT+DMFT iteration. If the script name is
omitted the default name 'csc_dmft.py' is used.
" "
} }