README Profess@Quantum-Espresso Univ. Florida OFDFT group Last revised: 20 Nov 2014 (v7d) I. Description ============== This package provides patches to build the Profess@Quantum-ESPRESSO interface and modified version of Profess. Authors: Valentin V. Karasiev , Travis Sjostrom Licensure: GNU GPL Modifications of Profess 2.0 include: ------------------------------------- - Implementation of GGA zero-T kinetic energy functionals: VT84F (at T=0), mcPBE2, PBETW. - Finite-T non-interacting free-energy functionals: VT84F, KST2, APBEF (based on zero-T APBEK), PBETWF, and Thomas-Fermi - Implementation of XC free-energy functionals: KSDT restricted path integral Monte-Carlo (RPIMC) based (Ref. 5 below) and Perrot-Dharma-wardana (both 1984 and 2000) Profess@Quantum-ESPRESSO interface includes: -------------------------------------------- - Software coupling Profess and Quantum ESPRESSO which permits use of OFDFT forces from Profess to drive molecular dynamics simulations in Quantum ESPRESSO. - Modified part of Kohn-Sham code PWscf includes implementation of the same XC free-energy functionals as listed above: KSDT restricted path integral Monte-Carlo (RPIMC) based, Perrot-Dharma-wardana (1984 and 2000). II. Main references: ==================== -1- "Born – Oppenheimer interatomic forces from simple, local kinetic energy density functionals", V.V. Karasiev, S.B. Trickey, and Frank E. Harris, Journal of Computer-Aided Materials Design 13, 111–129 (2006). -2- "Properties of constraint-based single-point approximate kinetic energy functionals", V. V. Karasiev, R. S. Jones, S. B. Trickey, and Frank E. Harris, Physical Review B 80, 245120 (2009); erratum Physical Review B 87, 239902 (2013) -3- "Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations", Valentin V. Karasiev, Travis Sjostrom, and S. B. Trickey, Physical Review B 86, 115101 (2012). -4- "Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations", Valentin V. Karasiev, Debajit Chakraborty, Olga A. Shukruto, and S. B. Trickey, Physical Review B 88, 161108(R) (2013). -5- "Accurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations", Valentin V. Karasiev, Travis Sjostrom, James Dufty, and S.B. Trickey, Physical Review Letters 112, 076403 (2014). -6- "Innovations in finite-temperature density functionals", V.V. Karasiev, T. Sjostrom, D.Chakraborty, J.W. Dufty, F.E. Harris, K. Runge, and S.B. Trickey, chapter in "Computational Challenges in Warm Dense Matter", F. Graziani et al. eds., Springer Verlag (2014); 61-75. -7- "Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso", V.V. Karasiev, T. Sjostrom, and S.B. Trickey, Computer Physics Communications 185, 3240-3249 (2014). - See also references in the original Profess and Quantum-Espresso packages. - Also see http://www.qtp.ufl.edu/ofdft for occasional updates, bug fixes, etc. III. Pre-requisites and convention ================================== Linux with Bourne-again shell (bash) Intel ifort and icc compilers Convention: in paths, the tilde (~) indicates (and is translated by bash as) your home directory: ~/OFQE is /home//OFQE If you install the package in a different directory, change "~" to In any case, in the procedures below change ./configure --prefix=/home/vkarasev/OFQE to ./configure --prefix=/OFQE IV. Distribution and File list ============================== Distribution consists of this README and a tarball, ProfAtQE.yyyy.mm.dd.tgz containing the following files, all in a directory named OFQE. patches/espresso-5.0.3-5.0.3m.diff Patch for Quantum ESPRESSO v.5.0.3 patches/PROFESS2-PROFESS2m4.diff Patch for Profess v.2.0 patches/fftw-2.1.5-profftw-2.1.5.diff Patch for fftw-2.1.5 examples-OFDFT Examples to run OFDFT Profess examples-PROFESS@QE Examples to run Profess@Quantum-ESPRESSO PP Directory with pseudopotential files, PP/recpot - local in reciprocal space, PP/UPF - local and PAW (in UPF format) transferable to high material density. tools Directory with script(s) for extracting key output download Directory (empty) for downloading 3rd party sources V. Download =========== Download the following files and place them in the directory ~/OFQE/download : - FFTW 2.1.5 (fftw-2.1.5.tar.gz file) from here: http://www.fftw.org/ or use direct link: http://www.fftw.org/fftw-2.1.5.tar.gz - PROFESS 2.0 (AEBN_v2_0 catalog ID) from here: http://www.cpc.cs.qub.ac.uk/ - Quantum ESPRESSO 5.0.2 (espresso-5.0.2.tar.gz file) including PHonon as well (PHonon-5.0.2.tar.gz) and patch for v.5.0.2 - CORRECTED on May 6- 2013 (espresso-5.0.2-5.0.3.diff file) from here: http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18 direct links to the files: http://www.qe-forge.org/gf/download/frsrelease/116/403/espresso-5.0.2.tar.gz http://www.qe-forge.org/gf/download/frsrelease/116/405/PHonon-5.0.2.tar.gz http://www.qe-forge.org/gf/download/frsrelease/128/435/espresso-5.0.2-5.0.3.diff VI. Applying patches ==================== Place distribution file ProfAtQE.yyyy.mm.dd.tgz in the installation directory (home directory in our case), unpack all files: tar xzvf ProfAtQE.yyyy.mm.dd.tgz and apply patches: cd ~/OFQE tar xzvf download/fftw-2.1.5.tar.gz tar xzvf download/aebn_v2_0.tar.gz tar xzvf download/espresso-5.0.2.tar.gz tar xzvf download/PHonon-5.0.2.tar.gz mv PHonon espresso-5.0.2 mv espresso-5.0.2 espresso-5.0.3m cd espresso-5.0.3m patch -p1 < ../download/espresso-5.0.2-5.0.3.diff patch -p1 < ../patches/espresso-5.0.3-5.0.3m.diff cd .. mv PROFESS2 PROFESS2m4 cd PROFESS2m4 patch -p1 < ../patches/PROFESS2-PROFESS2m4.diff cd .. mv fftw-2.1.5 profftw-2.1.5 cd profftw-2.1.5 patch -p1 < ../patches/fftw-2.1.5-profftw-2.1.5.diff VII. Serial compilation ======================= A. Compile profftw library: --------------------------- cd ~/OFQE/profftw-2.1.5 ./configure --prefix=/home/vkarasev/OFQE/profftw-2.1.5 CC=icc F77=ifort make make install B. Compile OFDFT library: ------------------------- cd ~/OFQE/PROFESS2m4 rm -rf Makefile ln -s Makefile_intel_2_lib Makefile make clean make C. Compile Profess@Quantum-ESSPRESSO interface: ----------------------------------------------- cd ~/OFQE/espresso-5.0.3m ./configure CC=icc F77=ifort cd PW/src rm -rf Makefile ln -s Makefile_WithOFDFT_seq Makefile cd ../.. (**option: make clean) make pw D. Compilation of modified PROFESS as a stand-alone package (recommended): -------------------------------------------------------------------------- cd ~/OFQE/PROFESS2m4 rm -f Makefile ln -s Makefile_intel_2 Makefile (**option: make clean) make If you intend only serial compilation, skip to Sect. IX. "Run Examples ..." VIII. Parallel compilation ========================== (Be sure that modules required for parallel compilation/execution like openmpi etc are loaded, e.g. "module load intel openmpi" ) A. Compile profftw library: --------------------------- cd ~/OFQE/profftw-2.1.5 ./configure --prefix=/home/vkarasev/OFQE/profftw-2.1.5_mpi CC=mpicc F77=mpif77 --enable-mpi make make install B. Compile OFDFT library: ------------------------- cd ~/OFQE/PROFESS2m4 rm -rf Makefile ln -s Makefile_intel_2_lib Makefile (**optional: make clean) make parallel C. Compile Profess@Quantum-ESSPRESSO: ------------------------------------- cd ~/OFQE/espresso-5.0.3m ./configure cd PW/src rm -rf Makefile ln -s Makefile_WithOFDFT_par Makefile cd ../.. (**optional: make clean) make pw D. Compilation of PROFESS: -------------------------- cd ~/OFQE/PROFESS2m4 rm -f Makefile ln -s Makefile_intel_2 Makefile (**optional: make clean) make parallel IX. Run examples with modified Profess ====================================== remark: a stack size change may be required. Do ulimit -s unlimited ---------------------------------------------------------------- A. fcc-Al static lattice (Profess alone) calculation of energy vs. lattice constant for the VT84F free-energy and the LDA XC functionals at electronic temperature T_el=100K: ---------------------------------------------------------------- cd ~/OFQE/examples-OFDFT/Al.--locmodreg_rc1.15-qtpHA/scripts sh Al4-fcc_1X1X1r0.sh extract data: cd ../Al-fcc_1X1X1r0-lda-stn-500eV-two-T100K sh ../../../tools/extr-V-E-P-Ax-Rho-profess.sh VT84F+XC.T100 and find results in the V-E-P-Ax-Rho.VT84F+XC.T100.data file. ------------------------------------------------------------ B. sc-H static lattice (Profess alone) calculation of energy vs. lattice constant for the VT84F, APBEF, PBETWF, KST2, SGA and TF free-energy and the LDA XC functionals at electronic temperature T_el=100K: ------------------------------------------------------------ cd ~/OFQE/examples-OFDFT/H.pz-locmodreg_rc0.25-qtp/scripts sh H-sc_2X2X2r0.sh remark: this example took a few minutes wall clock on a single 2.67 GHz I7 core of an 8-core system with no other significant load. extract data: cd ../H-sc_2X2X2r0-lda-stn-4000eV-odd-T100K sh ../../../tools/extr-V-E-P-Ax-Rho-profess.sh VT84F+XC.T100 sh ../../../tools/extr-V-E-P-Ax-Rho-profess.sh APBEF+XC.T100 sh ../../../tools/extr-V-E-P-Ax-Rho-profess.sh PBETWF+XC.T100 sh ../../../tools/extr-V-E-P-Ax-Rho-profess.sh KST2+XC.T100 sh ../../../tools/extr-V-E-P-Ax-Rho-profess.sh TSGA+XC.T100 sh ../../../tools/extr-V-E-P-Ax-Rho-profess.sh TTF+XC.T100 find results here: V-E-P-Ax-Rho.VT84F+XC.T100.data V-E-P-Ax-Rho.APBEF+XC.T100.data V-E-P-Ax-Rho.PBETWF+XC.T100.data V-E-P-Ax-Rho.KST2+XC.T100.data V-E-P-Ax-Rho.TSGA+XC.T100.data V-E-P-Ax-Rho.TTF+XC.T100.data X. Run OF-DFT molecular dynamics with Profess@Quantum-ESPRESSO ============================================================== -------------------------------------------------------------- A. Hydrogen, 128 atoms, Rho_H=0.983 g/cm^3, T=125000K, OFDFT=TF(Fs)+KSDT(XC), 100 MD steps starting from simple-cubic positions: -------------------------------------------------------------- cd ~/OFQE/examples-PROFESS@QE/H128.md.verl.andr.OFDFT/scripts sh md-H128.TTF.R0.983.T125kK.sh cd ../TTF+ksdt.ecut3000.R0.983.T125000.stn.nr20 remarks: during calculation, most recent MD step can be monitored in files pos.last (top line), ofdft.out, and H.*.out this example took 33:22 (33min22sec) wall clock on a single 2.67 GHz I7 core of an 8-core system with no other significant load. find results here: H.R0.983.T125000.TTF+ksdt.ecut3000.NMDSTEP100.dt56as.nr20.out modified QE output md.R0.983.T125000.TTF+ksdt.ecut3000.NMDSTEP100.dt56as.nr20.xyz cartesian fractional positions of all atoms at each MD step ofdft.err Profess error messages if any (should be empty) ofdft.R0.983.T125000.TTF+ksdt.ecut3000.NMDSTEP100.dt56as.nr20.out Profess (as UF modified) output pwscf.msd.R0.983.T125000.TTF+ksdt.ecut3000.NMDSTEP100.dt56as.nr20.dat QE mean square displacements pwscf.R0.983.T125000.TTF+ksdt.ecut3000.NMDSTEP100.dt56as.nr20.md QE most recent MD step information pwscf.rdf.R0.983.T125000.TTF+ksdt.ecut3000.NMDSTEP100.dt56as.nr20.dat QE radial distribution function Remark: though the sample output for MD simulation examples is provided, the reproduced data should be in agreement on the first MD step only due to the use of random number generator during MD simulations. ------------------------------------------------------------------ B. Hydrogen, 128 atoms, Rho_H=0.983 g/cm^3, T=125000K, OFDFT=VT84F(Fs)+KSDT(XC), [Refs. 4, 5], 10 MD steps starting from the last configuration in previous simulation stored in pos.last-TTF.R0.983.T125000.101steps file: ------------------------------------------------------------------ cd ~/OFQE/examples-PROFESS@QE/H128.md.verl.andr.OFDFT/scripts sh md-H128.VT84F.R0.983.T125kK.sh cd ../VT84F+ksdt.ecut3000.R0.983.T125000.stn.nr20 remark: this example took 24:54 wall clock on a single 2.67 GHz I7 core of an 8-core system with no other significant load. find results here: files analogous with those in preceding example ------------------------------------------------------------------- C. Hydrogen, 128 atoms, Rho_H=0.983 g/cm^3, T=62500K, Kohn-Sham MD with T-dependent XC (KS+KSDT(XC)), [Ref. 5], 5 MD steps starting from the last configuration in OFDFT=TF(Fs)+KSDT(XC) simulation stored in pos.last-TTF.R0.983.T125000.101steps file: ------------------------------------------------------------------- cd ~/OFQE/examples-PROFESS@QE/H128.md.verl.andr.OFDFT/scripts sh md-H128.KS.R0.983.T62.5kK.sh cd ../H128-R0.983.T62500.nr20 remark: this example took 29:33 wall clock on a single 2.67 GHz I7 core of an 8-core system with no other significant load. find results here: files analogous with those in preceding examples except the OFDFT output. additional QE Kohn-Sham output (eigenvalues and occupation numbers for the last (or most recent) MD step) can be found here: pwscf.save.R0.983.T62500.KPGxGxG.NBND544.ECUT75.0.ksdt.NMDSTEP5.dt80as.nr20/K00001/eigenval.xml (after execution) pwscf.save/K00001/eigenval.xml (during execution) --end--