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Commits on Jun 30, 2024

• updated manual and demo examples

  dsambit

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Commits on Aug 18, 2023

• remove number of wfcs input from demo examples

  dsambit

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• automatically set number of wfcs in NSCF mode when highestStateOfInterestForChebyshevFiltering is set to a non-zero value

  dsambit

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Commits on Jul 23, 2022

• Updated ctests and demo examples.

  knikhil1995

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Commits on Jul 8, 2022

• Updated demo examples.

  knikhil1995

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Commits on Jul 23, 2021

• Minor modification in cell stress relaxation to prevent large initial step in the secant line search

  dsambit

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Commits on Jul 6, 2021

• Added pseudopotential file

  

  Phani Motamarri

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Commits on Jul 5, 2021

• Modified Demo example 1

  

  Phani Motamarri

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Commits on Jun 20, 2021

• Updated demo example ex2

  dsambit

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Commits on Nov 6, 2019

• Implemented max displacement increment in CG PRP solver.

  dsambit

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Commits on Aug 4, 2019

• Used starting wfcs to be atomic in demo examples

  dsambit

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• Set default mixing parameter to 0.2. Updated demo examples.

  dsambit

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• minor changes in demo examples

  dsambit

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Commits on Aug 2, 2019

• update demo example 1

  dsambit

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Commits on Jun 16, 2019

• Updated demo examples for new auto meshing scheme.

  dsambit

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Commits on Apr 9, 2019

• updated demo examples.

  dsambit

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Commits on Sep 17, 2018

• Modified demo examples corresponding to Broyden related changes.

  dsambit

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Commits on Aug 14, 2018

• Did more fine-tuning of reusing wfc for geometry opt. Added couple of ctests, ctests passed. Updated patch version.

  dsambit

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• Moved call to overloaded constraint matrix initialize in initElectronicFields to the correct place.

  dsambit

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Commits on Aug 13, 2018

• Re-enabled wfc reuse during geometry optimization

  dsambit

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Commits on Aug 5, 2018

• Deleted Old examples directory

  phanimotamarri

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• Minor mistake fixed in demo/ex2/parameterFile_a.prm

  dsambit

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Commits on Aug 4, 2018

• Modified demo example 2 to include time reversal symmetry.

  dsambit

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• Fixed bug in serial PGS which was making it switch to GS. ctests passed

  dsambit

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• Minor change in demo/ex2

  dsambit

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• Cleanups of version and printing. ctests passed.

  dsambit

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Commits on Aug 2, 2018

• Changed demo/ex1 parameterFile_a.prm

  dsambit

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• Updated demo examples

  dsambit

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Commits on Jul 31, 2018

• Fixed compilation issue for gcc. Changed default orthogonalizaton. ctests passed

  dsambit

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Commits on Jul 30, 2018

• Modified ctest output files

  phanimotamarri

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Commits on Jul 29, 2018

• Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedevelopers/dftfe into publicGithubDevelop

  phanimotamarri

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• Fixed pseudopotential bug

  phanimotamarri

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Commits on Jul 23, 2018

• Optimized create vself bins by using truncated images. Modified force compuation accordingly. ctests passed.

  dsambit

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Commits on Jul 16, 2018

• made some cleanups suggested by Vikram.

  dsambit

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• Made some cleanups to demo, Made a ctest more stringent, and other cleanups. ctests passed.

  dsambit

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