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resolve latex compilation issues in parameters.tex
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dsambit committed Aug 17, 2023
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22 changes: 11 additions & 11 deletions doc/manual/parameters.tex
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Expand Up @@ -133,7 +133,7 @@ \subsection{Global parameters}
{\it Default:} false


{\it Description:} [Standard] Write ground-state atomistics data to a file (structureEnergyForcesGSData*.txt) with the suffix number in the file-name denoting the geometry relaxation step number. Order: number of atoms, lattice vectors (see format for DOMAIN BOUNDING VECTORS), structure, electronic free energy, internal energy, ionic forces and finally the cell stress. Structure format is four columns with the first column being atomic number and the next three columns in fractional coordinates for periodic and semi-periodic systems and Cartesian coordinates with origin at the domain center for non-periodic systems. Ionic forces are negative of gradient of DFT free energy with respect to ionic positions with the first, second and third column in each row corresponding to the x,y and z components. Cell stress is negative of gradient of the DFT free energy with respect to affine strain components scaled by volume. Cell stress is printed as sigma_{ij} with i denoting the row index and j denoting the column index of the stress tensor. Atomic units are used everywhere. Default: false.
{\it Description:} [Standard] Write ground-state atomistics data to a file (structureEnergyForcesGSData*.txt) with the suffix number in the file-name denoting the geometry relaxation step number. Order: number of atoms, lattice vectors (see format for DOMAIN BOUNDING VECTORS), structure, electronic free energy, internal energy, ionic forces and finally the cell stress. Structure format is four columns with the first column being atomic number and the next three columns in fractional coordinates for periodic and semi-periodic systems and Cartesian coordinates with origin at the domain center for non-periodic systems. Ionic forces are negative of gradient of DFT free energy with respect to ionic positions with the first, second and third column in each row corresponding to the x,y and z components. Cell stress is negative of gradient of the DFT free energy with respect to affine strain components scaled by volume. Cell stress is printed as sigma\_{ij} with i denoting the row index and j denoting the column index of the stress tensor. Atomic units are used everywhere. Default: false.


{\it Possible values:} A boolean value (true or false)
Expand Down Expand Up @@ -552,7 +552,7 @@ \subsection{Parameters in section \tt DFT functional parameters}
{\it Default:}


{\it Description:} [Standard] Pseudopotential file. This file contains the list of pseudopotential file names in UPF format corresponding to the atoms involved in the calculations. UPF version 2.0 or greater and norm-conserving pseudopotentials(ONCV and Troullier Martins) in UPF format are only accepted. File format (example for two atoms Mg(z=12), Al(z=13)): 12 filename1.upf(row1), 13 filename2.upf (row2). Important Note: ONCV pseudopotentials data base in UPF format can be downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv or http://www.pseudo-dojo.org/. Troullier-Martins pseudopotentials in UPF format can be downloaded from http://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site.
{\it Description:} [Standard] Pseudopotential file. This file contains the list of pseudopotential file names in UPF format corresponding to the atoms involved in the calculations. UPF version 2.0 or greater and norm-conserving pseudopotentials(ONCV and Troullier Martins) in UPF format are only accepted. File format (example for two atoms Mg(z=12), Al(z=13)): 12 filename1.upf(row1), 13 filename2.upf (row2). Important Note: ONCV pseudopotentials data base in UPF format can be downloaded from http://www.quantum-simulation.org/potentials/sg15\_oncv or http://www.pseudo-dojo.org/. Troullier-Martins pseudopotentials in UPF format can be downloaded from http://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site.


{\it Possible values:} Any string
Expand Down Expand Up @@ -1158,7 +1158,7 @@ \subsection{Parameters in section \tt GPU}
{\it Default:} true


{\it Description:} [Developer] Option to use full NxN memory on CPU in subspace rotation and when mixed precision optimization is not being used. This reduces the number of MPI_Allreduce communication calls. Default: true.
{\it Description:} [Developer] Option to use full NxN memory on CPU in subspace rotation and when mixed precision optimization is not being used. This reduces the number of MPI\_Allreduce communication calls. Default: true.


{\it Possible values:} A boolean value (true or false)
Expand Down Expand Up @@ -1209,7 +1209,7 @@ \subsection{Parameters in section \tt GPU}
{\it Default:} false


{\it Description:} [Adavanced] Use GPUDIRECT MPI_Allreduce. This route will only work if DFT-FE is either compiled with NVIDIA NCCL library or withGPUAwareMPI=ON. Both these routes require GPU Aware MPI library to be available as well relevant hardware. If both NVIDIA NCCL library and withGPUAwareMPI modes are toggled on, the NCCL mode takes precedence. Also note that one MPI rank per GPU can be used when using this option. Default: false.
{\it Description:} [Adavanced] Use GPUDIRECT MPI\_Allreduce. This route will only work if DFT-FE is either compiled with NVIDIA NCCL library or withGPUAwareMPI=ON. Both these routes require GPU Aware MPI library to be available as well relevant hardware. If both NVIDIA NCCL library and withGPUAwareMPI modes are toggled on, the NCCL mode takes precedence. Also note that one MPI rank per GPU can be used when using this option. Default: false.


{\it Possible values:} A boolean value (true or false)
Expand Down Expand Up @@ -1937,7 +1937,7 @@ \subsection{Parameters in section \tt Parallelization}
{\it Default:} 100.0


{\it Description:} [Advanced] Block message size in MB used to break a single MPI_Allreduce call on wavefunction vectors data into multiple MPI_Allreduce calls. This is useful on certain architectures which take advantage of High Bandwidth Memory to improve efficiency of MPI operations. This variable is relevant only if NPBAND>1. Default value is 100.0 MB.
{\it Description:} [Advanced] Block message size in MB used to break a single MPI\_Allreduce call on wavefunction vectors data into multiple MPI\_Allreduce calls. This is useful on certain architectures which take advantage of High Bandwidth Memory to improve efficiency of MPI operations. This variable is relevant only if NPBAND>1. Default value is 100.0 MB.


{\it Possible values:} A floating point number $v$ such that $0 \leq v \leq \text{MAX\_DOUBLE}$
Expand Down Expand Up @@ -2083,7 +2083,7 @@ \subsection{Parameters in section \tt Post-processing Options}
{\it Default:} false


{\it Description:} [Standard] Writes DFT ground state electron-density solution fields (FEM mesh nodal values) to densityOutput.vtu file for visualization purposes. The electron-density solution field in densityOutput.vtu is named density. In case of spin-polarized calculation, two additional solution fields- density_0 and density_1 are also written where 0 and 1 denote the spin indices. In the case of geometry optimization, the electron-density corresponding to the last ground-state solve is written. Default: false.
{\it Description:} [Standard] Writes DFT ground state electron-density solution fields (FEM mesh nodal values) to densityOutput.vtu file for visualization purposes. The electron-density solution field in densityOutput.vtu is named density. In case of spin-polarized calculation, two additional solution fields- density\_0 and density\_1 are also written where 0 and 1 denote the spin indices. In the case of geometry optimization, the electron-density corresponding to the last ground-state solve is written. Default: false.


{\it Possible values:} A boolean value (true or false)
Expand Down Expand Up @@ -2168,7 +2168,7 @@ \subsection{Parameters in section \tt Post-processing Options}
{\it Default:} false


{\it Description:} [Standard] Computes projected density of states on each atom using Lorentzians. Uses specified Temperature for SCF as the broadening parameter. Outputs a file name 'pdosData_x' with x denoting atomID. This file contains columns with first column indicating the energy in eV and all other columns indicating projected density of states corresponding to single atom wavefunctions.
{\it Description:} [Standard] Computes projected density of states on each atom using Lorentzians. Uses specified Temperature for SCF as the broadening parameter. Outputs a file name 'pdosData\_x' with x denoting atomID. This file contains columns with first column indicating the energy in eV and all other columns indicating projected density of states corresponding to single atom wavefunctions.


{\it Possible values:} A boolean value (true or false)
Expand All @@ -2185,7 +2185,7 @@ \subsection{Parameters in section \tt Post-processing Options}
{\it Default:} false


{\it Description:} [Standard] Writes DFT ground state wavefunction solution fields (FEM mesh nodal values) to wfcOutput.vtu file for visualization purposes. The wavefunction solution fields in wfcOutput.vtu are named wfc_s_k_i in case of spin-polarized calculations and wfc_k_i otherwise, where s denotes the spin index (0 or 1), k denotes the k point index starting from 0, and i denotes the Kohn-Sham wavefunction index starting from 0. In the case of geometry optimization, the wavefunctions corresponding to the last ground-state solve are written. Default: false.
{\it Description:} [Standard] Writes DFT ground state wavefunction solution fields (FEM mesh nodal values) to wfcOutput.vtu file for visualization purposes. The wavefunction solution fields in wfcOutput.vtu are named wfc\_s\_k\_i in case of spin-polarized calculations and wfc\_k\_i otherwise, where s denotes the spin index (0 or 1), k denotes the k point index starting from 0, and i denotes the Kohn-Sham wavefunction index starting from 0. In the case of geometry optimization, the wavefunctions corresponding to the last ground-state solve are written. Default: false.


{\it Possible values:} A boolean value (true or false)
Expand Down Expand Up @@ -2299,7 +2299,7 @@ \subsection{Parameters in section \tt SCF parameters}
{\it Default:} 0.05


{\it Description:} [Standard] Mixing parameter to be used in Kerker mixing scheme which usually represents Thomas Fermi wavevector (k_{TF}**2).
{\it Description:} [Standard] Mixing parameter to be used in Kerker mixing scheme which usually represents Thomas Fermi wavevector (k\_{TF}**2).


{\it Possible values:} A floating point number $v$ such that $0 \leq v \leq 1000$
Expand Down Expand Up @@ -2959,7 +2959,7 @@ \subsection{Parameters in section \tt SCF parameters/LOW RANK DIELECM PRECOND}
{\it Default:} 0.1


{\it Description:} [Advanced] Sets tolerance on deviation of linear indicator value from the ideal value of 1.0. For METHOD SUB TYPE=ACCUMULATED_ADAPTIVE.
{\it Description:} [Advanced] Sets tolerance on deviation of linear indicator value from the ideal value of 1.0. For METHOD SUB TYPE=ACCUMULATED\_ADAPTIVE.


{\it Possible values:} A floating point number $v$ such that $0 \leq v \leq \text{MAX\_DOUBLE}$
Expand Down Expand Up @@ -2993,7 +2993,7 @@ \subsection{Parameters in section \tt SCF parameters/LOW RANK DIELECM PRECOND}
{\it Default:} ADAPTIVE


{\it Description:} [Advanced] Method subtype for LOW_RANK_DIELECM_PRECOND.
{\it Description:} [Advanced] Method subtype for LOW\_RANK\_DIELECM\_PRECOND.


{\it Possible values:} Any one of ADAPTIVE, ACCUMULATED\_ADAPTIVE
Expand Down

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