Date: Sat, 1 Sep 2018 06:30:47 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r478654 - in head/science: . jdftx jdftx/files Message-ID: <201809010630.w816Ul8j030465@repo.freebsd.org>
next in thread | raw e-mail | index | archive | help
Author: yuri Date: Sat Sep 1 06:30:47 2018 New Revision: 478654 URL: https://svnweb.freebsd.org/changeset/ports/478654 Log: New port: science/jdftx: Software for joint density functional theory in chemistry Added: head/science/jdftx/ head/science/jdftx/Makefile (contents, props changed) head/science/jdftx/distinfo (contents, props changed) head/science/jdftx/files/ head/science/jdftx/files/patch-CMakeLists.txt (contents, props changed) head/science/jdftx/files/patch-core_scalar.h (contents, props changed) head/science/jdftx/pkg-descr (contents, props changed) head/science/jdftx/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Sat Sep 1 03:34:24 2018 (r478653) +++ head/science/Makefile Sat Sep 1 06:30:47 2018 (r478654) @@ -88,6 +88,7 @@ SUBDIR += hypre SUBDIR += iboview SUBDIR += isaac-cfd + SUBDIR += jdftx SUBDIR += jstrack SUBDIR += kalzium SUBDIR += kalzium-kde4 Added: head/science/jdftx/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/jdftx/Makefile Sat Sep 1 06:30:47 2018 (r478654) @@ -0,0 +1,62 @@ +# $FreeBSD$ + +PORTNAME= jdftx +DISTVERSIONPREFIX= v +DISTVERSION= 1.4.2-73 +DISTVERSIONSUFFIX= -g73b17437 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Software for joint density functional theory in chemistry + +LICENSE= GPLv3+ +LICENSE_FILE= ${WRKSRC}/COPYING + +LIB_DEPENDS= libblas.so:math/blas \ + libcblas.so:math/cblas \ + libfftw3.so:math/fftw3 \ + libgsl.so:math/gsl \ + liblapack.so:math/lapack +TEST_DEPENDS= bash:shells/bash + +USES= cmake:outsource fortran localbase:ldflags shebangfix +SHEBANG_GLOB= *.sh +USE_GITHUB= yes +GH_ACCOUNT= shankar1729 +USE_LDCONFIG= yes + +TEST_TARGET= test + +WRKSRC_SUBDIR= ${PORTNAME} + +CMAKE_ARGS= -DLAPACK_LIBRARIES:STRING="-llapack -lblas" + +OPTIONS_DEFINE= MPI LIBXC HDF5 SCALAPACK +OPTIONS_DEFAULT= MPI LIBXC + +MPI_CMAKE_BOOL= EnableMPI +MPI_LIB_DEPENDS= libmpich.so:net/mpich2 + +LIBXC_DESC= Use LibXC for additional exchange-correlation functionals +LIBXC_CMAKE_BOOL= EnableLibXC +LIBXC_LIB_DEPENDS= libxc.so:science/libxc + +HDF5_CMAKE_BOOL= EnableHDF5 +HDF5_LIB_DEPENDS= libhdf5.so:science/hdf5 +HDF5_BROKEN= use of undeclared identifier 'H5Pset_dxpl_mpio' # https://github.com/shankar1729/jdftx/issues/37 + +SCALAPACK_DESC= Enable ScaLAPACK support +SCALAPACK_CMAKE_BOOL= EnableScaLAPACK +SCALAPACK_LIB_DEPENDS= libscalapack.so:math/scalapack + +do-install: + ${INSTALL_PROGRAM} ${BUILD_WRKSRC}/${PORTNAME} ${STAGEDIR}${PREFIX}/bin + ${INSTALL_PROGRAM} ${BUILD_WRKSRC}/phonon ${STAGEDIR}${PREFIX}/bin + ${INSTALL_PROGRAM} ${BUILD_WRKSRC}/wannier ${STAGEDIR}${PREFIX}/bin + ${INSTALL_PROGRAM} ${BUILD_WRKSRC}/libjdftx.so ${STAGEDIR}${PREFIX}/lib + @${MKDIR} ${STAGEDIR}${DATADIR}/pseudopotentials +.for pp in GBRV-2017 GBRV SG15-pulay SG15 + cd ${STAGEDIR}${DATADIR}/pseudopotentials && ${TAR} xzf ${WRKSRC}/pseudopotentials/${pp}.tgz +.endfor + +.include <bsd.port.mk> Added: head/science/jdftx/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/jdftx/distinfo Sat Sep 1 06:30:47 2018 (r478654) @@ -0,0 +1,3 @@ +TIMESTAMP = 1535759151 +SHA256 (shankar1729-jdftx-v1.4.2-73-g73b17437_GH0.tar.gz) = 77651051c09796ded793fb781022d9b3aca43a31f9bcfb999c646e4ef13017c9 +SIZE (shankar1729-jdftx-v1.4.2-73-g73b17437_GH0.tar.gz) = 56831467 Added: head/science/jdftx/files/patch-CMakeLists.txt ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/jdftx/files/patch-CMakeLists.txt Sat Sep 1 06:30:47 2018 (r478654) @@ -0,0 +1,37 @@ +--- CMakeLists.txt.orig 2018-08-24 15:03:02 UTC ++++ CMakeLists.txt +@@ -97,7 +97,7 @@ if(EnableMPI) + add_definitions("-DMPI_ENABLED") + endif() + +-option(EnableLibXC "Use LibXC to provide additional exchange-correlation functionals") ++option(EnableLibXC "Use LibXC to provide additional exchange-correlation functionals" OFF) + if(EnableLibXC) + find_package(LIBXC REQUIRED) + include_directories(${LIBXC_INCLUDE_DIR}) +@@ -223,7 +223,7 @@ endif() + #Library with all the functionality: + FILE(GLOB jdftxlibSources core/*.cpp fluid/*.cpp electronic/*.cpp commands/*.cpp) + add_library(jdftxlib ${LINK_TYPE} ${jdftxlibSources}) +-target_link_libraries(jdftxlib ${EXTERNAL_LIBS}) ++target_link_libraries(jdftxlib ${EXTERNAL_LIBS} -lexecinfo) # execinfo only for libxc? + set_target_properties(jdftxlib PROPERTIES OUTPUT_NAME "jdftx") + set_JDFTx_flags(jdftxlib OFF) + +@@ -232,6 +232,16 @@ set_JDFTx_flags(jdftxlib OFF) + option(EnableCUDA "Enable NVIDIA GPU support using CUDA" OFF) + option(EnableCuSolver "Whether to use cuSolver GPU LAPACK (Requires CUDA >= 9)" OFF) + ++include(CheckFunctionExists) ++CHECK_FUNCTION_EXISTS(sincos HAVE_SINCOS_FUNCTION) ++ ++if(NOT HAVE_SINCOS_FUNCTION) ++ MESSAGE("Do not have function sincos") ++ add_definitions("-DMISSING_SINCOS_FUNCTION") ++else() ++ MESSAGE("Found function sincos") ++endif() ++ + if(EnableCUDA) + find_package(CUDA REQUIRED) + set(CUDA_ARCH "compute_35" CACHE STRING "CUDA virtual architecture to compile for") Added: head/science/jdftx/files/patch-core_scalar.h ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/jdftx/files/patch-core_scalar.h Sat Sep 1 06:30:47 2018 (r478654) @@ -0,0 +1,11 @@ +--- core/scalar.h.orig 2018-08-24 15:03:02 UTC ++++ core/scalar.h +@@ -54,7 +54,7 @@ template<class T> T ceildiv(T num, T den + //! Return largest multiple of den smaller than num, templated over int types + template<class T> T floorMultiple(T num, T den) { return (num/den)*den; } + +-#ifdef __APPLE__ ++#ifdef MISSING_SINCOS_FUNCTION + #ifndef __in_a_cu_file__ + inline void sincos(double x, double* s, double* c) + { *s = sin(x); Added: head/science/jdftx/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/jdftx/pkg-descr Sat Sep 1 06:30:47 2018 (r478654) @@ -0,0 +1,14 @@ +JDFTx is a software package for quantum chemistry computations. + +JDFTx supports all the standard functionality present in any electronic DFT +software. It supports several semilocal, meta-GGA and EXX-hybrid +exchange-correlation functions, with additional options available by linking to +LibXC [18]. DFT+U [5] is available for treating localized electrons. Pair +potential dispersion corrections [10] are available for including van der Waals +interactions. JDFTx supports several formats of norm-conserving and ultrasoft +pseudopotentials and comes pre-installed with an opens-ource library for each. +With truncated Coulomb interactions [27], JDFTx enables accurate calculations +of systems of any dimensionality from 0 to 3: molecules, wires, slabs/2D +materials and bulk. + +WWW: http://jdftx.org/ Added: head/science/jdftx/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/jdftx/pkg-plist Sat Sep 1 06:30:47 2018 (r478654) @@ -0,0 +1,426 @@ +bin/jdftx +bin/phonon +bin/wannier +lib/libjdftx.so +%%DATADIR%%/pseudopotentials/GBRV/COPYING +%%DATADIR%%/pseudopotentials/GBRV/README +%%DATADIR%%/pseudopotentials/GBRV/ag_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ag_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ag_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ag_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ag_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/al_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/al_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/al_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/as_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/as_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/as_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/au_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/au_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/au_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/b_lda_v1.01.uspp +%%DATADIR%%/pseudopotentials/GBRV/b_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/b_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/b_pbe_v1.01.uspp +%%DATADIR%%/pseudopotentials/GBRV/b_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/b_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ba_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ba_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ba_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/be_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/be_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/be_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/be_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/be_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/bi_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/bi_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/bi_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/br_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/br_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/br_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/br_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/br_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/c_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/c_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/c_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/c_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/ca_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ca_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ca_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/cd_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/cd_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/cd_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/cl_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/cl_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/cl_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/cl_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/cl_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/co_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/co_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/co_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/cr_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/cr_lda_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/cr_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/cr_pbe_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/cr_pbesol_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/cs_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/cs_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/cs_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/cu_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/cu_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/cu_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/f_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/f_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/f_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/f_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/f_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/fe_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/fe_lda_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/fe_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/fe_pbe_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/fe_pbesol_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/ga_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ga_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ga_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ga_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ga_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ge_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ge_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ge_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ge_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ge_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/h_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/h_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/h_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/h_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/h_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/hf_lda_plus4_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/hf_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/hf_pbe_plus4_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/hf_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/hf_pbesol_plus4_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/hf_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/hg_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/hg_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/hg_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/i_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/i_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/i_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/in_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/in_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/in_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/in_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/in_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ir_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/ir_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/ir_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/k_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/k_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/k_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/k_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/k_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/la_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/la_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/la_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/li_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/li_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/li_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/li_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/li_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/mg_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/mg_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/mg_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/mg_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/mg_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/mn_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/mn_lda_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/mn_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/mn_pbe_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/mn_pbesol_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/mo_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/mo_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/mo_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/n_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/n_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/n_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/n_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/na_lda_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/na_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/na_pbe_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/na_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/na_pbesol_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/nb_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/nb_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/nb_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ni_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/ni_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ni_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/ni_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ni_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/o_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/o_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/o_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/o_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/os_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/os_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/os_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/p_lda_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/p_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/p_pbe_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/p_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/p_pbesol_v1.5.uspp +%%DATADIR%%/pseudopotentials/GBRV/pb_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/pb_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/pb_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/pd_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/pd_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/pd_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/pd_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/pd_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/pt_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/pt_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/pt_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/pt_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/pt_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/rb_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/rb_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/rb_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/re_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/re_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/re_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/rh_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/rh_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/rh_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/rh_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/rh_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ru_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/ru_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/ru_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/s_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/s_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/s_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/s_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/s_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/sb_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/sb_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/sb_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/sb_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/sb_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/sc_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/sc_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/sc_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/se_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/se_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/se_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/si_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/si_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/si_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/sn_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/sn_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/sn_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/sn_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/sn_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/sr_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/sr_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/sr_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ta_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ta_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ta_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/tc_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/tc_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/tc_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/te_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/te_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/te_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ti_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ti_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ti_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/ti_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/ti_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/tl_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/tl_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/tl_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/v_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/v_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/v_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/v_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/v_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/w_lda_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/w_pbe_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/w_pbesol_v1.2.uspp +%%DATADIR%%/pseudopotentials/GBRV/y_lda_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/y_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/y_pbe_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/y_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/y_pbesol_v1.4.uspp +%%DATADIR%%/pseudopotentials/GBRV/zn_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/zn_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/zn_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/zr_lda_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/zr_pbe_v1.uspp +%%DATADIR%%/pseudopotentials/GBRV/zr_pbesol_v1.uspp +%%DATADIR%%/pseudopotentials/SG15/Ag_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ag_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Al_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Al_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ar_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ar_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ar_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/Ar_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/As_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/As_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/As_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/As_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Au_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Au_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/B_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/B_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ba_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ba_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Be_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Be_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Bi_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Bi_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Br_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Br_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/C_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/C_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ca_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ca_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Cd_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Cd_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Cl_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Cl_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Cl_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/Cl_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Co_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Co_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Cr_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Cr_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Cs_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Cs_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Cs_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/Cs_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Cu_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Cu_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/F_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/F_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Fe_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Fe_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ga_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ga_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ge_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ge_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/H_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/H_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/He_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/He_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Hf_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Hf_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Hg_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/I_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/I_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/I_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/I_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/In_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/In_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/In_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/In_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Ir_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ir_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/K_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/K_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Kr_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Kr_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/La_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/La_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Li_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Li_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Mg_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Mg_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Mn_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Mn_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Mo_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Mo_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/N_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/N_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Na_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Na_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Nb_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Nb_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ne_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ni_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ni_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/O_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/O_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Os_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Os_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/P_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/P_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/P_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/P_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Pb_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Pb_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Pd_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Pd_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/README +%%DATADIR%%/pseudopotentials/SG15/Rb_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Rb_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Re_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Re_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Rh_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Rh_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ru_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ru_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/S_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/S_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/S_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/S_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Sb_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Sb_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Sb_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/Sb_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Sc_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Sc_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Se_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Se_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Se_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/Se_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Si_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Si_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Si_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/Si_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Sn_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Sn_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Sn_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/Sn_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Sr_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Sr_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Ta_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ta_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Tc_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Tc_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Te_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Te_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Te_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/Te_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Ti_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Ti_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Tl_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Tl_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/V_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/V_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/W_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/W_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Xe_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Xe_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Xe_ONCV_PBE-1.1.pulay +%%DATADIR%%/pseudopotentials/SG15/Xe_ONCV_PBE-1.1.upf +%%DATADIR%%/pseudopotentials/SG15/Y_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Y_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Zn_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Zn_ONCV_PBE-1.0.upf +%%DATADIR%%/pseudopotentials/SG15/Zr_ONCV_PBE-1.0.pulay +%%DATADIR%%/pseudopotentials/SG15/Zr_ONCV_PBE-1.0.upf
Want to link to this message? Use this URL: <https://mail-archive.FreeBSD.org/cgi/mid.cgi?201809010630.w816Ul8j030465>