0.3.0 (2020-12-10)

(Contributor: @YiWang, @mxf469, @bocklund)

  • Change List:

  • formally release dfttk version 0.3.0

  • Revised dfttk/script/

  • made workflow get_wf_gibbs run on robust with get_wf_gibbs_robust

  • changed test module from get_wf_gibbs into get_wf_gibbs_robust

  • Add elasticity calculation model

  • Add Born effective charge calculations

September 17, 2020

  • Bug fixes:

  • Replaced curve-fit by ployfit for BM fitting

  • Fixed 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 summary

  • E-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 default

  • Change into ISPIN=1 for nonmagnetic system from default

  • For 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:


  • handle the argumetns for the thelec and thfind modules

  • added python code in the dfttk directory:


  • database search engine


  • for compatibiliy with Yphon

  • generating the majority of thermodynamic properties, such as thermal expansion coefficient, Seebech coefficients, Lorenz number etc

  • 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


  • general utils code


  • 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,

    • convert the phonopy force constant matrix in hdf5 format into superfij.out format used by Yphon

  • changed codes:

  • in the dfttk/scripts directory:


  • 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:

  • is renamed as

  • to include the vibrational entropy (S_vib) and heat capacity (C_vib) into the “qha” MongoDB collection


  • 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 to ISIF=2 followed by ISIF=4) (@Peng_Gao)

  • Change the static workflow to dynamic workflow. ( 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