1paratecSGL is available for download through SVN repository at
2https://civet.berkeley.edu/svn/CODES/paratecSGL/
3(only for authorized users).
4
5To build with support for BerkeleyGW output, in arch.mk set the
6line GWWFNPATH to BerkeleyGW/library, and add -DBGW to M4OPTLIBS.
7
8Full documentation for PARATEC 5.1.12:
9https://drive.google.com/open?id=0BxTQVSgElL8nSnZDbEdhRVBoclE
10
11Literature:
12* B. G. Pfrommer, J. Demmel, and H. Simon, "Unconstrained Energy Functionals
13 for Electronic Structure Calculations," J. Comp. Phys. 150, 287 (1999).
14* B. G. Pfrommer, M. Cote, S. G. Louie, and M. L. Cohen, "Relaxation of
15 Crystals with the Quasi-Newton Method," J. Comp. Phys. 131, 233 (1997).
16* Mathieu Taillefumier, Delphine Cabaret, Anne-Marie Flank, and Francesco
17 Mauri, "X-ray absorption near-edge structure calculations with
18 pseudopotentials: Application to the K-edge in diamond and alpha-quartz,"
19 Phys. Rev. B 66, 195107 (2002).
20* http://cmsn.drupalgardens.com/sites/cmsn.drupalgardens.com/files/CMSN_Newsletter_Vol2No2.pdf
21
22[An older version was available at http://www.nersc.gov/projects/paratec.
23PARATEC 5.1 produces only the old GW wavefunction format, incompatible
24with this version of BerkeleyGW. However, you can convert them to the
25new format using MeanField/Utilities/convert_old_to_new.x.]
26
27The pseudopotentials for PARATEC can be generated with
28the fhi98PP program which is available for download at
29http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/
30
311. Wrapper:
32
33PARATEC output for BerkeleyGW is controlled by flags
34gw_shift, gwc, gwr, gwscreening, gwcscreening, and vxc_matrix_elements.
35The flags can be combined with an underscore: e.g. output_flags gwr_gwscreening
36gwr and gwc are incompatible; gwscreening and gwcscreening are incompatible.
37
38gw_shift q1 q2 q3
39 -- generates q-shifted grid, q-vector is in crystal coordinates
40 in units of reciprocal lattice vectors (for WFNq, WFNq_fi)
41 This variable does the same job as the kgrid.x utility.
42
43output_flags gwc
44 -- writes complex wavefunctions in G-space, for systems without
45 inversion symmetry about the origin, to file WFN (for all codes).
46
47output_flags gwr
48 -- writes real wavefunctions in G-space, for systems with
49 inversion symmetry about the origin, to file WFN (for all codes)
50
51output_flags gwscreening
52 -- writes charge density in G-space to file RHO,
53 exchange-correlation potential in G-space to file VXC,
54 and matrix elements of exchange-correlation potential to file
55 vxc.dat (for Sigma). Real if possible and gwc not set, else complex.
56
57output_flags gwcscreening
58 -- like gwscreening, except forces complex even if real is possible.
59
60vxc_matrix_elements diagmin diagmax offdiagmin offdiagmax
61 -- specifies the range of bands for which to compute diagonal and
62 off-diagonal matrix elements of exchange-correlation potential
63 (for Sigma, in conjunction with output_flags gwscreening)
64
65Other key input flags:
66
67pw_job {scf, nonselfcon}
68 -- Use scf for initial calculation, nonselfcon for generating
69 BerkeleyGW outputs. (bandstructure does not seem to work)
70
71energy_cutoff ecut
72 -- Plane-wave cutoff for wavefunctions, in Ry.
73
74number_kpoints
75 -- set to 0 to use k_grid and reduce with symmetries
76 set to -1 to use k_grid and do not reduce with symmetries
77 set to any other number to read from file KPOINTS
78
79k_grid nx ny nz
80 -- 3 integers specifying Monkhorst-Pack k-grid dimensions
81
82k_grid_shift dx dy dz
83 -- Monkhorst-Pack k-grid shifts (typically 0.0 or 0.5)
84
85number_bands nb
86 -- Number of bands to use in calculation. Fraction actually useful
87 or written to BerkeleyGW output determined by next variable.
88
89eigspacefrac frac
90 -- Fraction of bands to converge. Setting a higher number_bands
91 and lower eigspacefrac can make the calculation more efficient
92 depending on the diagonalization scheme. 0 < frac <= 1.0.
93
94You can find the actual input files for PARATEC and BerkeleyGW in
95examples/DFT, in PARATEC subdirectories for each example.
96
97There are also bgw2para and rho2cd utilities that convert
98BerkeleyGW files WFN and RHO to PARATEC format. This may be
99useful, for example, if one generates the plane waves on top of the
100valence and conduction bands (look into MeanField/SAPO/README for details)
101and wants to diagonalize them further in PARATEC. There are no input
102files; bgw2para takes as argument the wfn filename,
103and it creates files WFN$n.$s and BAND needed for PARATEC.
104Similarly, rho2cd requires file RHO and it creates file CD.
105
106
1072. Utilities:
108
109--------------------------------------------------------------------------------
110PARATEC: K-points
111--------------------------------------------------------------------------------
112
113TOOL: kptlist.pl
114
115Extracts a formatted list of k-points from PARATEC file for use in the Sigma code
116
117
118--------------------------------------------------------------------------------
119PARATEC: Q-points
120--------------------------------------------------------------------------------
121
122TOOL: qptlist.pl
123
124Extracts a formatted list of q-points from PARATEC file for use in the Epsilon code
125