made some cleanups suggested by Vikram.

README.md

@@ -5,10 +5,10 @@ DFT-FE : Density Functional Theory With Finite-Elements
 About
 -----
 
-DFT-FE is a C++ code for material modeling from first principles using Kohn-Sham density functional theory.
-It is based on adaptive finite-element based methodologies and handles all-electron and pseudopotential calculations in the 
-same framework while accomodating arbitrary boundary conditions. DFT-FE code builds on top of the deal.II library for everything 
-that has to do with finite elements, geometries, meshes, etc., and, through deal.II on p4est for parallel adaptive mesh handling. 
+DFT-FE is a C++ code for materials modeling from first principles using Kohn-Sham density functional theory.
+It is based on adaptive finite-element discretization that handles all-electron and pseudopotential calculations in the 
+same framework, and incorporates scalable and efficient solvers for the solution of the Kohn-Sham equations. Importantly, DFT-FE can handle general geometries and boundary conditions, including periodic, semi-periodic and non-periodic systems. DFT-FE code builds on top of the deal.II library for everything 
+that has to do with finite elements, geometries, meshes, etc., and, through deal.II on p4est for parallel adaptive mesh handling.
 
 
 Installation instructions
@@ -59,7 +59,7 @@ For more information see:
  - Krishnendu Ghosh (University of Michigan, USA)
  - Shiva Rudraraju (University of Wisconsin Madison, USA)
 
- - A complete list of the many authors that have contributed to DFT-FE over the past can be found at [authors](https://github.com/dftfeDevelopers/dftfe/blob/publicGithubDevelop/authors). 
+ - A complete list of the many authors that have contributed to DFT-FE can be found at [authors](https://github.com/dftfeDevelopers/dftfe/blob/publicGithubDevelop/authors). 
 
 License
 -------

authors

@@ -9,9 +9,9 @@ architecture of the code and the core functionalities. Developers with
 significant contributions to core functionalities and code architecture
 in the past who are no longer active principal developers, are listed under
 principal developers emeriti. A subset of the principal developers and 
-mentors are administrators. Finally, all contributors who have contributed
-major parts of the DFT-FE code or sent fixes and small enhancements are listed
-under contributors. All the underlying lists are in alphabetical order. 
+mentors are administrators. Finally, all contributors who have contributed to 
+major parts of the DFT-FE code or sent important fixes and enhancements are 
+listed under contributors. All the underlying lists are in alphabetical order. 
 
 Copyright (c) 2017-2018 The Regents of the University of Michigan
 

demo/ex1/ex1_a.output

@@ -3,7 +3,7 @@
  Welcome to the Open Source program DFT-FE v0.5.0-pre 
 This is a C++ code for materials modeling from first principles using Kohn-Sham density functional theory 
 It is based on adaptive finite-element based methodologies. 
-For details and citing please refer: P.Motamarri et. al., Comp. Phys. Comm., Vol xx, Issue xx, pp xx, 2018
+For details and citing please refer to our website: https://sites.google.com/umich.edu/dftfe
 ==========================================================================================================
  DFT-FE Principal developers and Mentors (alphabetically) : 
 
@@ -12,6 +12,7 @@ For details and citing please refer: P.Motamarri et. al., Comp. Phys. Comm., Vol
  Krishnendu Ghosh - University of Michigan, Ann Arbor
  Phani Motamarri - University of Michigan, Ann Arbor
  Shiva Rudraraju - University of Wisconsin-Madison 
+ (A complete list of the many authors that have contributed to DFT-FE can be found in the authors file)
 ==========================================================================================================
  Copyright (c) 2017-2018 The Regents of the University of Michigan and DFT-FE authors 
  DFT-FE is published under [LGPL v2.1 or newer] 
@@ -121,7 +122,7 @@ number of atoms types: 1
 
 Reading Pseudo-potential data for each atom from the list given in : pseudo.inp
  Reading Pseudopotential File: N_ONCV_PBE-1.0.upf, with atomic number: 7
-Atomic system initialization, wall time: 0.0643495s.
+Atomic system initialization, wall time: 0.0753805s.
 -----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
 v1 : 8.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00
 v2 : 0.000000000000000000e+00 8.000000000000000000e+01 0.000000000000000000e+00
@@ -153,123 +154,123 @@ Reading initial guess for electron-density.....
 Initial total charge: 9.999999999999950262e+00
 
 Pseudopotential initalization....
-KSDFT problem initialization, wall time: 4.01067s.
-Nuclear self-potential solve, wall time: 2.59422s.
+KSDFT problem initialization, wall time: 3.91284s.
+Nuclear self-potential solve, wall time: 2.61037s.
 
 ************************Begin Self-Consistent-Field Iteration: 1 ***********************
-Total energy : -1.985276762924712912e+01
+Total energy : -1.985276762924504723e+01
 ***********************Self-Consistent-Field Iteration: 1 complete**********************
-Wall time for the above scf iteration: 4.784524870700000321e+01 seconds
+Wall time for the above scf iteration: 4.899452162200000060e+01 seconds
 Number of Chebyshev filtered subspace iterations: 14
 
 ************************Begin Self-Consistent-Field Iteration: 2 ***********************
-Simple mixing, L2 norm of electron-density difference: 2.800172389350321506e-02
-Total energy : -1.985337521179086906e+01
+Simple mixing, L2 norm of electron-density difference: 2.800172389350328098e-02
+Total energy : -1.985337521179202014e+01
 ***********************Self-Consistent-Field Iteration: 2 complete**********************
-Wall time for the above scf iteration: 5.379065864000000197e+00 seconds
+Wall time for the above scf iteration: 5.398126997000000316e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 3 ***********************
-Anderson mixing, L2 norm of electron-density difference: 7.464820683824335834e-02
-Total energy : -1.985404550595375994e+01
+Anderson mixing, L2 norm of electron-density difference: 7.464820683824346936e-02
+Total energy : -1.985404550595553985e+01
 ***********************Self-Consistent-Field Iteration: 3 complete**********************
-Wall time for the above scf iteration: 5.299986715000000181e+00 seconds
+Wall time for the above scf iteration: 5.442932465000000164e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 4 ***********************
-Anderson mixing, L2 norm of electron-density difference: 1.905221032412855037e-02
-Total energy : -1.985423836066149761e+01
+Anderson mixing, L2 norm of electron-density difference: 1.905221032471082418e-02
+Total energy : -1.985423836065723435e+01
 ***********************Self-Consistent-Field Iteration: 4 complete**********************
-Wall time for the above scf iteration: 5.370194020999999651e+00 seconds
+Wall time for the above scf iteration: 5.428051608999999722e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 5 ***********************
-Anderson mixing, L2 norm of electron-density difference: 6.077183541228452571e-03
-Total energy : -1.985426803663174766e+01
+Anderson mixing, L2 norm of electron-density difference: 6.077183541024017144e-03
+Total energy : -1.985426803663407469e+01
 ***********************Self-Consistent-Field Iteration: 5 complete**********************
-Wall time for the above scf iteration: 5.369575550000000419e+00 seconds
+Wall time for the above scf iteration: 5.631526855999999803e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 6 ***********************
-Anderson mixing, L2 norm of electron-density difference: 2.368487574864650957e-03
-Total energy : -1.985427195011074986e+01
+Anderson mixing, L2 norm of electron-density difference: 2.368487577564513426e-03
+Total energy : -1.985427195011740054e+01
 ***********************Self-Consistent-Field Iteration: 6 complete**********************
-Wall time for the above scf iteration: 5.590882654999999701e+00 seconds
+Wall time for the above scf iteration: 5.534378333000000261e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 7 ***********************
-Anderson mixing, L2 norm of electron-density difference: 8.338212109983097510e-04
-Total energy : -1.985427335142715322e+01
+Anderson mixing, L2 norm of electron-density difference: 8.338212134814533246e-04
+Total energy : -1.985427335142855654e+01
 ***********************Self-Consistent-Field Iteration: 7 complete**********************
-Wall time for the above scf iteration: 5.682416972999999594e+00 seconds
+Wall time for the above scf iteration: 5.636229045000000326e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 8 ***********************
-Anderson mixing, L2 norm of electron-density difference: 5.146695705707520375e-04
-Total energy : -1.985427358017832589e+01
+Anderson mixing, L2 norm of electron-density difference: 5.146695701798414263e-04
+Total energy : -1.985427358017563648e+01
 ***********************Self-Consistent-Field Iteration: 8 complete**********************
-Wall time for the above scf iteration: 5.626202280000000222e+00 seconds
+Wall time for the above scf iteration: 5.770648768000000040e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 9 ***********************
-Anderson mixing, L2 norm of electron-density difference: 3.956134264085993564e-04
-Total energy : -1.985427367978702051e+01
+Anderson mixing, L2 norm of electron-density difference: 3.956134262712132144e-04
+Total energy : -1.985427367978627089e+01
 ***********************Self-Consistent-Field Iteration: 9 complete**********************
-Wall time for the above scf iteration: 5.638952428999999711e+00 seconds
+Wall time for the above scf iteration: 5.682049711000000336e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 10 ***********************
-Anderson mixing, L2 norm of electron-density difference: 3.613286121194785115e-05
-Total energy : -1.985427368390138270e+01
+Anderson mixing, L2 norm of electron-density difference: 3.613286124094722350e-05
+Total energy : -1.985427368389792591e+01
 ***********************Self-Consistent-Field Iteration: 10 complete**********************
-Wall time for the above scf iteration: 5.751244232000000345e+00 seconds
+Wall time for the above scf iteration: 5.743141675000000390e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 11 ***********************
-Anderson mixing, L2 norm of electron-density difference: 4.229158799219339261e-05
-Total energy : -1.985427368566643480e+01
+Anderson mixing, L2 norm of electron-density difference: 4.229158792468726551e-05
+Total energy : -1.985427368566721640e+01
 ***********************Self-Consistent-Field Iteration: 11 complete**********************
-Wall time for the above scf iteration: 5.907922472000000091e+00 seconds
+Wall time for the above scf iteration: 5.878637181000000211e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 12 ***********************
-Anderson mixing, L2 norm of electron-density difference: 3.478185755261219137e-05
-Total energy : -1.985427368663799541e+01
+Anderson mixing, L2 norm of electron-density difference: 3.478185780677407659e-05
+Total energy : -1.985427368663549430e+01
 ***********************Self-Consistent-Field Iteration: 12 complete**********************
-Wall time for the above scf iteration: 5.972222320000000195e+00 seconds
+Wall time for the above scf iteration: 5.991844309000000202e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 ************************Begin Self-Consistent-Field Iteration: 13 ***********************
-Anderson mixing, L2 norm of electron-density difference: 3.509896801820185595e-06
-Total energy : -1.985427368663392755e+01
+Anderson mixing, L2 norm of electron-density difference: 3.509895341392232573e-06
+Total energy : -1.985427368663171777e+01
 ***********************Self-Consistent-Field Iteration: 13 complete**********************
-Wall time for the above scf iteration: 6.122784768999999905e+00 seconds
+Wall time for the above scf iteration: 6.277122420000000425e+00 seconds
 Number of Chebyshev filtered subspace iterations: 1
 
 SCF iterations converged to the specified tolerance after: 13 iterations.
 
 Energy computations (Hartree)
 -------------------------------------------------------------------------------
-Band energy : -5.2614866751784355e+00
-Exchange energy : -4.3812113449161716e+00
-Correlation energy : -3.5561648449361233e-01
-Total energy : -1.9854273686633928e+01
-Total energy per atom : -9.9271368433169638e+00
+Band energy : -5.2614866751776539e+00
+Exchange energy : -4.3812113449163448e+00
+Correlation energy : -3.5561648449361138e-01
+Total energy : -1.9854273686631718e+01
+Total energy per atom : -9.9271368433158589e+00
 -------------------------------------------------------------------------------
-Total scf solve, wall time: 116.773s.
+Total scf solve, wall time: 118.636s.
 
-Elapsed wall time since start of the program: 1.234434712540000021e+02 seconds
+Elapsed wall time since start of the program: 1.252356794150000070e+02 seconds
 
 
 
 +---------------------------------------------+------------+------------+
-| Total wallclock time elapsed since start | 1.235e+02s | |
+| Total wallclock time elapsed since start | 1.253e+02s | |
 | | | |
 | Section | no. calls | wall time | % of total |
 +---------------------------------+-----------+------------+------------+
-| Atomic system initialization | 1 | 6.435e-02s | 0.000e+00% |
-| KSDFT problem initialization | 1 | 4.011e+00s | 3.25e+00% |
-| Nuclear self-potential solve | 1 | 2.594e+00s | 2.10e+00% |
-| Total scf solve | 1 | 1.168e+02s | 9.46e+01% |
+| Atomic system initialization | 1 | 7.538e-02s | 0.000e+00% |
+| KSDFT problem initialization | 1 | 3.913e+00s | 3.12e+00% |
+| Nuclear self-potential solve | 1 | 2.610e+00s | 2.08e+00% |
+| Total scf solve | 1 | 1.186e+02s | 9.47e+01% |
 +---------------------------------+-----------+------------+------------+