CHANGES OF VERSION 5.1.5

1. ALGORITHMS: additions or changes to existing functional ability

· added a real space implementation of the nonlocal pseudopotential projectors for energy

minization, forces , and stresses. Even for large systems the G-space forces and stresses is

suggested.

· added option -qmaxmem=-1 to the sysvars.sp3nersc file. This allows unlimited memory

usage by the compiler to optimize. Also added -qhalt=w so it crashes on warnings.

· made workr2_psi in apply_ham_wavefn allocateable. It seems o200 compiler

can't have structure elements as array size.

Made blop_pol in setup_blochl_operator to be of size(*) for same reason.

· added if NL_rspace statements in destructors of hamiltonian and pseudopotential as PARATEC

was crashing at these points on IBMs, due to the compiler not defining “associated” on undefined ptrs.

· added keywords NLPP_rspace .true. (default = .false.) to enact real space nonlocal PP calc.

· added keyword NLPP_rcut 4.2 4.7 … to specify cutoff radius for real space. Each number is

for each type of atom.

· added keyword NLPP_rspace_force .true. (default = .false.) to enact real space nonlocal PP

force and stress calculations

· put in new input.pm from DJR in the perllib

· added pwparams%maxitdiag_band with keyword max_iter_diag_band : default is set at 40

· changed default of mxdlqp to 2001 from 1601

· put output of memory usage into routine print_mem_use.f90

· removed the test and inputs directories. A new and better test directory will be implemented in the future.

· updated and added README files

· roved Archive.txt as it wasn’t used anymore

· removed shared do loop from angular.f90

· changed the name of null(:,:) in gwreal to null_map as null is a fortran intrinsic fuction

· removed sscal in symm_ident.f90. not needed. use vendor BLAS

· removed nspin from create_crystal as it already is defined in inputread