diff --git a/doc/guide/conv_vasp.rst b/doc/guide/conv_vasp.rst index 084be758..43fca67c 100644 --- a/doc/guide/conv_vasp.rst +++ b/doc/guide/conv_vasp.rst @@ -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 diff --git a/doc/guide/dftdmft_selfcons.rst b/doc/guide/dftdmft_selfcons.rst index e5198e3b..c585b5f9 100644 --- a/doc/guide/dftdmft_selfcons.rst +++ b/doc/guide/dftdmft_selfcons.rst @@ -140,18 +140,21 @@ and proceeds with the next iteration. PLOVasp interface provides a shell-script :: vasp_dmft [-n ] -i -j [-v ] [-p ] [] - 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 - 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 - 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. + 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`. diff --git a/shells/vasp_dmft.bash.in b/shells/vasp_dmft.bash.in index 6a252ace..d94bee03 100755 --- a/shells/vasp_dmft.bash.in +++ b/shells/vasp_dmft.bash.in @@ -9,15 +9,22 @@ Usage: vasp_dmft [-n ] -i -j 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 + + Set the number of VASP iteration with a fixed charge density update + inbetween the dmft runs with -j + + 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. + + 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. " }