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NEWS
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NEWS
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Wien2Wannier News
*****************
Version 2.0 introduces backward-incompatible changes in the format of
`case.inwplot':
- Removed the `switch' and `iseig' options. They were leftovers
from `lapw7', unused in `wplot' (`switch' had to equal `WAN' and
`iseig' was ignored).
- Added a boolean option `wfrot'. If set, `wplot' reads a unitary
matrix from `case.wfrot' to be applied to the WFs before plotting.
- Removed the `nD' grid types for n=0,1,2 a redundant; i.e., only
the options `ANY' and `3D' remain. Lower-dimensional grids can
easily be generated as special cases of `3D', or using `ANY'.
In addition, `write_inwplot` (which was broken by this change) and
`rephase` (which had been broken for a while) have been removed.
A script `checkinwplot' is provided that checks an input file for
conformance to the new format and converts old-style input files. `x
wplot' calls this script automatically.
Bugfixes and enhancements include:
* In spin-polarized cases, `w2w' now expects separate input files
`case.inwfup' and `case.inwfdn'.
* `init_w2w -b -all E1 E2' will now chose all bands which cross the
interval, not only those which remain in it over all k-points.
* In `write_win':
- fixed calculation of atom positions; `atoms_cart' is the default
over `atoms_frac' because it appears to behave better numerically
- fixed handling of Wannier90 options given on the command line
- fixed bugs related to `mp_grid', `bands_plot', and
`guiding_centres'
- implemented support for both old-format (5-digit integers) and
new-format (10-digit integers) `klist' files
* In `w2w':
- depending on the details of your calculation, you may see a
significant speedup with respect to 1.0.
- adapted `w2w' to work with `-p -so'
- fixed crashes with an error ``read statement [from vectorso]
requires too much data'' in the presence of SOC
- fixed spurious complex conjugation in `case.mmn'
- fixed a bug resulting in segmentation faults for some cases
* Fixed the normalization of real-space Wannier functions in
`case.psink' by number of k-points (previously, the WFs as printed
included a factor of `N_k')
* Fixed a Makefile bug affecting `w2w' and `wplot' where real and
complex modules were mixed (cf. mailing list <goo.gl/WbMb0w>).
Many thanks to Marc Höppner, Hong Jiang, Okan Köksal, Gernot
Kraberger, Laurence Marks, Oleg Rubel, Liang Si, Yundi Quan, Ulrich
Wedig, Jiaxu Yan, Jianxin Zhu, and Manuel Zingl for their valuable
comments on past versions.
================
Version 1.0 represents a major overhaul of the user interface. In
particular:
* Wien2k integration:
- (most) wien2wannier programs are now called via Wien2k's `x'
script
- wien2wannier is set up to be installed inside the $WIENROOT
directory.
* some names changed to conform to Wien2k conventions, e.g. the
`w2win' file is now called `inwf', and the program that produces it
is `write_inwf'
Other changes and new features include:
* `write_inwf' brings many new features over the old `write_w2win',
e.g.
- flexible selection of initial projections [real-valued spherical
harmonics (s through f), s/p/d hybrids, and certain
symmetry-related groups (e.g. d-t2g)]
- an arbitrary rotation can be applied to each initial projection
- tab-completion, readline, and history support
* fix handling of k-points for various lattice types
* `shift_energy' and `join_vectorfiles' are no longer needed (setting
the Fermi energy is done by `w2w'; `w2w' and `wplot' can read
parallel vector files)
* wien2wannier may now be used under the GNU GPL (see file `COPYING')
* removed all Unicode (non-ASCII) characters from the messages printed
by wien2wannier, they were causing problems for some users
* ``guiding centers'' are enabled by default in case.win
* added -efermi, -scf switches (to specify Fermi energy) to
`prepare_w2wdir'
* fixed a bug in `wplot2xsf --xsf-files' in the case of multiple files
* fixed a bug in `x' relating to `x joinvec -p'
Changes in 1.0-β4 include:
* fixed bug in `write_inwf' that occured for element names starting
with `A' or `Z'
* corrected filename for Hamiltonian in `x convham'
* fixed typo in `wplot2xsf' that caused it to abort
Changes in 1.0-β3 include:
* fixed handling of -noshift in `wplot2xsf_lapw'
* fixed a bug in convham.f that produced bogus numbers
* fixed a bug in get_kmesh_band() that affected `write_win'
* added option -N to `wplot2xsf' to explicitly give WF numbers
* renamed `x join_vectorfiles' -> `x joinvec'
Changes in 1.0-β2 include:
* fixed bug in get_kmesh_klist() that affected `convert_hamiltonian'
when compiled with ifort
* fixed handling of empty $SCRATCH in `x_lapw'
* adapted `x w2waddsp' for MMN-only and AMN-only modes
* corrected eV-Ry conversion constant
* fixed atom numbering and Bohr-Angstrom conversion constant in
`wplot2xsf'
* renamed convert_hamiltonian -> convham
=== Older version information follows ===============================
+++Version 0.97(08/07/13)
1) fixed detection of real/complex case in w2w (it checks the struct file now)
2) fixed update_FermiEnergy.sh
+++Version 0.96(06/10/12) #completely new woptic version
1) woptic: repaired some bugs and introduced new input file,
introduced shape calculation in refine_tetra.f
new mode JOIN to compute joined density of states(non-interacting only),
new matelmode 4: wien2k only(for non-interacting cases)
2) repaired a bug in write_w2win for f-states (thanks to P.Novac)
3) w2w/main.f: changed line 23 from
INTEGER CENTERATOM(100)
to
INTEGER CENTERATOM(300)
to cover larger cases
4) w2w/read_vec.f increased maxx/maxy/maxz by one solving some bug for
FCC cases (thanks to Z. Zhong)
5) w2w/write_win.f: solved problem for hexagonal systems (thanks to H.Yang)
+++Version 0.95(12/13/11) #repaired a bug
1) updated some of *.frc files which had wrong handling of
complex/real versions
2)plane.frc changed line 131 from
sum=sum+a_(1:num,I,k1)*FF
to
sum=sum+a_(1:nb,I,k1)*FF
3)util.f changed format for struct readin in mult line from A16 to A15
+++Version 0.94b(07/20/11) #minor updates
1)woptic: introduced SO version
2)woptic: kmesh handling for systems without inversion symmetry
+++Version 0.94(06/10/11) #introduced woptic for optical conductivity
1)woptic: program to compute optical conductivity with Wannier orbitals
includes adaptive k-mesh refinement
includes option to use the Peierls approximation for opt.cond.
2)woptic: introduced a new program convert_Hamiltonian which
does the Fourier-transform of the real space Hamiltonian
H(R) from case_hr.dat to H(k) in case.ham_fine
H(k) can be used e.g. for DMFT calculations
3)util: minor changes in write_win to cover orthorhombic k-meshes
4)init_w2w: the klist from wannier90 is now stored in case.klist_w90
+++Version 0.93(10/21/10) #some bug fixes from PW
1)wplot/auglo.frc: solved problem with humps in some pictures
connected to local orbital contributions
2)util: introduced w2wsp -so for SO calculations
3)util: adapted get_seedname.sh
4)userguide: introduced FAQ section
5)all programs: included help flag -h
+++Version 0.92(08/12/10) #some bug fixes(thanks to Jian-Xin Zhu) and additional stuff from PW
1)w2w/l2amm.frc,line 230 changed pi2lo to pi12lo
2)w2w/planew.frc: changed some variable defs
3)w2w/main.f: comment out some unneeded read-ins
4)util: introduced prepare_plotsp.sh for sp runs
5)util: introduced wplot2xsfsp.py for sp runs
6)util: minor changes in wannier90.xup/dn
7)util: introduced combine_spinfiles, fortran program to combine
sp files amn,mmn,eig for the use in SO calculations
8)util: introduced prepare_plotsso.sh/wplotso for SO runs
9)util: changed write_wplotdef.f to take options soup/sodn for SO runs
10)util: introduced join_vectorfiles to join vector/energy files from a parallel
lapw1 run
+++Version 0.9(04/19/10) #improved user guide, Philipp Wissgott
1)updated user guide
2)updated init_lapw
+++Version 0.5(04/15/10) #introduced init_w2w, from P.Wissgott and J.Kunes
1)init_w2w does now most of the initialization for w2w
2)exchanges latgen.f in w2w with new version from J. Kunes
3)introduced the user guide in doc
4)wplot now reads directly from case.chk, no umat files needed any more
5)minor changes in most of the utility programs
+++Version 0.42(03/17/10) #some new stuff from P.Wissgott
1)write_w2win: enable f-orbitals
2)ifort sys files
+++Version 0.41(02/15/10) #minor changes
1) wplot now plots the square not the absolute value of psink
2) new utility program: rephase to find the correct phases for w2win
+++Version: 0.4(12/19/09) #new stuff and bug fixes from P.Wissgott, N.Frohner
1) included interface to xcrysden via wplot2xsf.py
2) included interface to gnuplot via psink2gnuplot.py
3) capability to run spin-polarized problems, expanded utility programs
4) capability to run spin-orbit(complex) problems
+++Version: 0.3(09/28/09) #some bug fixes for utility programs from P.Wissgott
+++Version: 0.2(7/23/09) #bug fix from J. Kunes
in planew.frc in w2w
bug fix
old: id=-(BQZ(pair_index)*m2y+BQY(pair_index))*m2z-BQX(pair_index)-1
replaced by
new: id=-(BQZ(pair_index)*m2y+BQY(pair_index))*m2x-BQX(pair_index)-1
+++Version: 0.1 #first preliminary testversion, no logging or specified output
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