Changelog¶
0.3.0 (2020-12-10)¶
(Contributor: @YiWang, @mxf469, @bocklund)
Change List:
formally release dfttk version 0.3.0
Revised dfttk/script/run_dfttk.py
made workflow
get_wf_gibbs
run onrobust
withget_wf_gibbs_robust
changed test module from
get_wf_gibbs
intoget_wf_gibbs_robust
Add elasticity calculation model
Add Born effective charge calculations
September 17, 2020¶
Bug fixes:
Replaced
curve-fit
byployfit
for BM fittingFixed bugs on result checks
Summarizing installation/run documents for DFTTK (This documents)
September 3, 2020¶
Added a module
EVfind
per discussion with Shunli and enhanced calculation summaryE-V, P-V, Stress-V, Strain-V
Implemented 4 numerical schemes for evaluating LTC
Enhanced plots
LO-TO splitting were marked
Gamma point phonon frequencies
Prepared ~50 testing structures/compounds
Made LDA pseudopotential as an option
Speed up calculation
Turned on
LREAL=Auto
from defaultChange into
ISPIN=1
for nonmagnetic system from defaultFor better relaxation
Turned on
EDIFF=1.e-8
(why it showed 2e-7 in the OUTCAR?)Turned on
EdiffG=-1.e-3
(testing, could be the reason for poor phonon data quality)Data report
Phonon quality
LTC quality
Found phonopy was unable handle Cv below 1 K
Added experimental data for plotting results
Working on
Calculate Born effective charge/dielectric tensors for insulators
Launch by module
EVfind
when band gaps found and if not calculated
0.2.2 (2020-08-18)¶
(Contributor: @YiWang, @mxf469)
Change List:
added codes in the dfttk/scripts directory:
run_dfttk_ext.py
handle the argumetns for the thelec and thfind modules
added python code in the dfttk directory:
pyfind.py
database search engine
pythelec.py
for compatibiliy with Yphon
generating the majority of thermodynamic properties, such as thermal expansion coefficient, Seebech coefficients, Lorenz number etc
pyphon.py for
calculate the phonon contributions to the various thermodynamic properties
added python code in the dfttk/analysis directory:
database
for plot phonon dispersions for all crystalline systems
ywutils.py
general utils code
ywplot.py
for plots of ~20 different phonon and thermodynamic properties in the png format
made Yphon compatibile with phonopy
added codes in the CRO-soc directory:
phonopy2yphon, phonopy2yphon.py
convert the phonopy force constant matrix in hdf5 format into superfij.out format used by Yphon
changed codes:
in the dfttk/scripts directory:
run_dfttk.py
added the following lines aimed to handle the argumetns for the thelec and thfind modules
# extension by Yi Wang, finalized on August 4, 2020 # ———————————– from dfttk.scripts.run_dfttk_ext import run_ext_thelec run_ext_thelec(subparsers)
in the dfttk/analysis directory:
debye.py is renamed as debye_ext.py
to include the vibrational entropy (S_vib) and heat capacity (C_vib) into the “qha” MongoDB collection
quasiharmonic.py:
copy the S_vib and C_vib from the “phonon” collection into the “qha_phonon” MongoDB collection
0.2 (2020-03-30)¶
New features
(Contributor: @bocklund , @Peng_Gao, @hitliaomq )
The relax scheme is optimized. (from
ISIF=3
toISIF=2
followed byISIF=4
) (@Peng_Gao)Change the static workflow to dynamic workflow. (
EVcheck_QHA.py
increase the data points atomately if the fitting of initial points is incorrect) (@Peng_Gao)Support run dfttk by command. (Add
dfttk run [options]
) (@hitliaomq)Support configrate dfttk automately. (Add
dfttk config [options]
) (@hitliaomq)Documents’ enhance. (@hitliaomq)
Bug fix. (Including #8 ) (@bocklund, @Peng_Gao, @hitliaomq)
0.1 (2018-08-28)¶
Initial release. Includes
(Contributor: @bocklund, @mxf469)
Gibbs workflow for stable structures
Analysis code and libraries for calculation quasiharmonic Gibbs energies with 0K, vibrational and thermal electronic contributions
Useful utilities for interfacing with structure, calculations and the Materials Project