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minor improvments in plovasp documentation
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@ -89,7 +89,7 @@ channel anyway, in case one forgets to set `LORBIT=14`.
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In case of SrVO3 one may first want to perform a self-consistent
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In case of SrVO3 one may first want to perform a self-consistent
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calculation to know the Fermi level and the rough position of the target states.
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calculation to know the Fermi level and the rough position of the target states.
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In the next step one sets `ICHARGE = 1` and adds the following additional lines
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In the next step one sets `ICHARG = 1` and adds the following additional lines
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into INCAR (provided that V is the second ion in POSCAR):
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into INCAR (provided that V is the second ion in POSCAR):
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| `EMIN = 3.0`
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| `EMIN = 3.0`
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@ -299,6 +299,8 @@ the local states:
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* **CORR** (True/False): Determines if shell is correlated or not. At least one
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* **CORR** (True/False): Determines if shell is correlated or not. At least one
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shell has to be correlated. Default is True.
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shell has to be correlated. Default is True.
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* **SORT** (integer): Overrides the default detection of ion sorts by supplying
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an integer. Default is `None`, for which the default behavior is retained.
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* **TRANSFORM** (matrix): local transformation matrix applied to all states
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* **TRANSFORM** (matrix): local transformation matrix applied to all states
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in the projector shell. The matrix is defined by a (multiline) block
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in the projector shell. The matrix is defined by a (multiline) block
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of floats, with each line corresponding to a row. The number of columns
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of floats, with each line corresponding to a row. The number of columns
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@ -140,18 +140,21 @@ and proceeds with the next iteration. PLOVasp interface provides a shell-script
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::
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::
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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>]
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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>]
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If the number of cores is not specified it is set to 1 by default.
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If the number of cores is not specified it is set to 1 by default.
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Set the number of times the dmft solver is called with -i <number of iterations>
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<dmft_script.py> must provide an importable function 'dmft_cycle()'
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Set the number of VASP iteration with a fixed charge density update
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which is invoked once per DFT+DMFT iteration. If the script name is
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inbetween the dmft runs with -j <number of VASP iterations with fixed charge density>
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omitted the default name 'csc_dmft.py' is used.
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If the path to VASP directory is not specified it must be provided by a
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Set the version of VASP by -v standard(default)/no_gamma_write to
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variable VASP_DIR.
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specify if VASP writes the GAMMA file or not.
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Set the version of VASP by -v standard(default)/no_gamma_write to
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If the path to VASP directory is not specified it must be provided by a
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specify if VASP writes the GAMMA file or not.
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variable VASP_DIR.
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<dmft_script.py> must provide an importable function 'dmft_cycle()'
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which is invoked once per DFT+DMFT iteration. If the script name is
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omitted the default name 'csc_dmft.py' is used.
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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>`.
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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>`.
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@ -9,15 +9,22 @@ Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of
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If the number of cores is not specified it is set to 1 by default.
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If the number of cores is not specified it is set to 1 by default.
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<dmft_script.py> must provide an importable function 'dmft_cycle()'
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Set the number of times the dmft solver is called with -i <number of iterations>
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which is invoked once per DFT+DMFT iteration. If the script name is
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omitted the default name 'csc_dmft.py' is used.
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Set the number of VASP iteration with a fixed charge density update
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inbetween the dmft runs with -j <number of VASP iterations with fixed charge density>
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Set the version of VASP by -v standard(default)/no_gamma_write to
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specify if VASP writes the GAMMA file or not.
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If the path to VASP directory is not specified it must be provided by a
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If the path to VASP directory is not specified it must be provided by a
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variable VASP_DIR.
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variable VASP_DIR.
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Set the version of VASP by -v standard(default)/no_gamma_write to
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<dmft_script.py> must provide an importable function 'dmft_cycle()'
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specify if VASP writes the GAMMA file or not.
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which is invoked once per DFT+DMFT iteration. If the script name is
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omitted the default name 'csc_dmft.py' is used.
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"
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"
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}
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}
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