Commits

History for

Commits on Apr 20, 2019

Added missed singleAtomData for pseudopotentials in publicGitHubDevelop
phanimotamarri
committedApr 20, 2019

Commits on Apr 19, 2019

Cleaned up pseudoData and modified ctests to account for cleanups
phanimotamarri
committedApr 19, 2019

Commits on Apr 17, 2019

Removed kPointList folder. ctests passed.
dsambit
committedApr 17, 2019

Commits on Jan 3, 2019

Merge branch 'writebands' of https://bitbucket.org/krisghosh/dft-fe-excited-states into writeBands
krisghos
committedJan 3, 2019

Commits on Jan 2, 2019

writebands
Krishnendu Ghosh
committedJan 2, 2019

Commits on Dec 17, 2018

Added single atom pseudo ONCV orbitals for Si and F
phanimotamarri
committedDec 17, 2018

Commits on Sep 10, 2018

Added single atom wavefunctions for Cu pseudopotential
phanimotamarri
committedSep 10, 2018

Commits on Jul 23, 2018

Fixed a bug in pseudopotential converter when lmax is 3
phanimotamarri
committedJul 23, 2018

Commits on Jul 22, 2018

Added Mg SingleAtom wavefunctions corresponding to ONCV
phanimotamarri
committedJul 22, 2018

Commits on Jul 18, 2018

Added z47 atomic number all electron data
phanimotamarri
committedJul 18, 2018

Commits on Jul 15, 2018

Added 4n+1 all-electron single atom data generated by Bikash
dsambit
committedJul 15, 2018

Commits on Jul 14, 2018

Merge branch 'publicGithubDevelop' into allElec4nplus3Data
phanimotamarri
committedJul 14, 2018
Added singleatom all electron data for atomic numbers of the form 4n+3
phanimotamarri
committedJul 14, 2018
added iron WFC; 1D KSDFT did not converge; but expected to be better than random WFC
Krishnendu Ghosh
committedJul 14, 2018

Commits on Jul 12, 2018

added 4n+2 all electron atomic WFCs. Iron is to be added soon as it's facing severe convergence issues
Krishnendu Ghosh
committedJul 12, 2018
added 4n+2 all electron atomic WFCs. Iron is to be added soon as it's facing severe convergence issues
Krishnendu Ghosh
committedJul 12, 2018

Commits on Jul 11, 2018

Added single atom all electron data for 4n+4 atomic numbers
dsambit
committedJul 11, 2018

Commits on Jun 29, 2018

Addeded back z12/singleAtomData/psi32.inp, and loosened fermi energy computation tolerance. ctests passed
dsambit
committedJun 29, 2018

Commits on Jun 28, 2018

psp atomic orbital data fix for z12
Sambit Das
committedJun 28, 2018

Commits on Jun 9, 2018

Merge branch 'chebyshevMemOpt' of https://bitbucket.org/dftfedevelopers/dftfe into netMagnetization
krisghos
committedJun 9, 2018

Commits on Jun 6, 2018

net magnetization working
krisghos
committedJun 6, 2018

Commits on May 28, 2018

Added Cu PSP into data base
phanimotamarri
committedMay 28, 2018

Commits on Mar 21, 2018

removed some redundant files
krisghos
committedMar 21, 2018
added mos2 example directory and pseudopotentials
krisghos
committedMar 21, 2018

Commits on Feb 21, 2018

Commits on Feb 20, 2018

Single atom wavefunction data for oncv z12 and z13 moved from n=3 to n=2, n=3 states will be random
dsambit
committedFeb 20, 2018

Commits on Feb 19, 2018

added single atom wavefunction data to the z12 and z13 oncv folder
dsambit
committedFeb 19, 2018

Commits on Feb 17, 2018

Commits on Dec 20, 2017

added allelectron single atom data for Al
dsambit
committedDec 20, 2017

Commits on Aug 14, 2017

Added lots of other examples and created dftfeTraining examples for upcoming PRISMS workshop
phanimotamarri
committedAug 14, 2017

Commits on Aug 9, 2017

Added single atom data for hydrogen
phanimotamarri
committedAug 9, 2017
Renamed certain files for all-electron single atom data for silicon
phanimotamarri
committedAug 9, 2017