.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h05 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v7_t26/t26.abi - output file -> t26.abo - root for input files -> t26i - root for output files -> t26o DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001 natom = 7 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 12 mffmem = 1 mkmem = 1 mpw = 675 nfft = 13824 nkpt = 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 30 nfftf = 27000 ================================================================================ P This job should need less than 8.260 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.126 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001 natom = 7 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 12 mffmem = 1 mkmem = 1 mpw = 675 nfft = 13824 nkpt = 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 30 nfftf = 27000 ================================================================================ P This job should need less than 8.260 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.126 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001 natom = 7 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2 occopt = 1 xclevel = 1 - mband = 12 mffmem = 1 mkmem = 1 mpw = 675 nfft = 13824 nkpt = 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 30 nfftf = 27000 ================================================================================ P This job should need less than 8.260 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.126 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr amu 6.94100000E+00 1.00794000E+00 cellcharge -1.00000000E+00 diemac 2.00000000E+00 ecut 1.00000000E+01 Hartree enunit 1 - fftalg 312 ixc 7 jdtset 1 2 3 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.52000000E+01 P mkmem 1 natom 7 nband 12 ndtset 3 ngfft 24 24 24 ngfftdg 30 30 30 nkpt 1 nsym 48 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optforces 0 optstress 0 pawecutdg 1.50000000E+01 Hartree prtden 0 prtvol 2 prtwf 0 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 221 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 toldfe 1.00000000E-07 Hartree typat 2 1 2 1 2 1 2 usepotzero1 0 usepotzero2 1 usepotzero3 2 useylm 1 xangst 2.0108733926E+00 2.0108733926E+00 2.0108733926E+00 0.0000000000E+00 2.0108733926E+00 2.0108733926E+00 2.0108733926E+00 0.0000000000E+00 0.0000000000E+00 2.0108733926E+00 0.0000000000E+00 2.0108733926E+00 0.0000000000E+00 2.0108733926E+00 0.0000000000E+00 2.0108733926E+00 2.0108733926E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0108733926E+00 xcart 3.8000000000E+00 3.8000000000E+00 3.8000000000E+00 0.0000000000E+00 3.8000000000E+00 3.8000000000E+00 3.8000000000E+00 0.0000000000E+00 0.0000000000E+00 3.8000000000E+00 0.0000000000E+00 3.8000000000E+00 0.0000000000E+00 3.8000000000E+00 0.0000000000E+00 3.8000000000E+00 3.8000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.8000000000E+00 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 znucl 3.00000 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 7, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 675, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 1.40000000E+01, charge: -1.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000 R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000 R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789 Unit cell volume ucvol= 4.3897600E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 10.000 => boxcut(ratio)= 2.21836 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 12.302831 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 15.000 => boxcut(ratio)= 2.26411 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.223173 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Li.LDA-PW-paw.abinit - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Li.LDA-PW-paw.abinit - Paw atomic data for element Li - Generated by atompaw v3.0.1.9 & AtomPAW2Abinit v3.3.1 - 3.00000 3.00000 20130717 znucl, zion, pspdat 7 7 1 0 1277 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.61126257 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1277 , AA= 0.17851E-02 BB= 0.53552E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1272 , AA= 0.17851E-02 BB= 0.53552E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1612 , AA= 0.17851E-02 BB= 0.53552E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1754 , AA= 0.17851E-02 BB= 0.53552E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 3 Radial grid used for pseudo valence density is grid 4 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/H.LDA-PW-paw.abinit - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/H.LDA-PW-paw.abinit - Paw atomic data for element H - Generated by atompaw v3.0.1.9 & AtomPAW2Abinit v3.3.1 - 1.00000 1.00000 20130717 znucl, zion, pspdat 7 7 0 0 366 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw5 basis_size (lnmax)= 1 (lmn_size= 1), orbitals= 0 Spheres core radius: rc_sph= 0.90000000 5 radial meshes are used: - mesh 1: r(i)=step*(i-1), size= 366 , step= 0.25000E-02 - mesh 2: r(i)=step*(i-1), size= 361 , step= 0.25000E-02 - mesh 3: r(i)=step*(i-1), size= 386 , step= 0.25000E-02 - mesh 4: r(i)=step*(i-1), size=4001 , step= 0.25000E-02 - mesh 5: r(i)=step*(i-1), size=5572 , step= 0.25000E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 1.25946436E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 12 bands with npw= 675 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 675.000 675.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -24.427266489898 -2.443E+01 1.168E-01 2.203E+00 ETOT 2 -24.555164592540 -1.279E-01 6.660E-03 5.728E-02 ETOT 3 -24.554004676947 1.160E-03 1.354E-03 2.380E-03 ETOT 4 -24.554071267672 -6.659E-05 2.011E-04 1.031E-03 ETOT 5 -24.554065342587 5.925E-06 3.268E-04 2.350E-04 ETOT 6 -24.554065756753 -4.142E-07 2.230E-05 2.675E-05 ETOT 7 -24.554065452885 3.039E-07 9.300E-05 7.719E-07 ETOT 8 -24.554065464421 -1.154E-08 7.166E-06 1.015E-07 ETOT 9 -24.554065463183 1.238E-09 2.686E-05 6.848E-09 At SCF step 9, etot is converged : for the second time, diff in etot= 1.238E-09 < toldfe= 1.000E-07 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.6000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.6000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.6000000, ] lattice_lengths: [ 7.60000, 7.60000, 7.60000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 4.3897600E+02 convergence: {deltae: 1.238E-09, res2: 6.848E-09, residm: 2.686E-05, diffor: 0.000E+00, } etotal : -2.45540655E+01 entropy : 0.00000000E+00 fermie : -7.24674225E-02 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H] - [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Li] - [ 5.0000E-01, 0.0000E+00, 0.0000E+00, H] - [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Li] - [ 0.0000E+00, 5.0000E-01, 0.0000E+00, H] - [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Li] - [ 0.0000E+00, 0.0000E+00, 5.0000E-01, H] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 0.90000 0.34175288 2 1.61126 2.09827861 3 0.90000 0.33249740 4 1.61126 2.09827861 5 0.90000 0.33249740 6 1.61126 2.09827861 7 0.90000 0.33249740 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 3.835610522571552 Compensation charge over fine fft grid = 3.835669406442018 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (eV): Atom # 1 -0.99289 Atom # 7 -0.98665 Augmentation waves occupancies Rhoij: Atom # 1 1.34653 Atom # 7 1.31358 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 22.400E-07; max= 26.863E-06 0.2500 0.2500 0.2500 1 2.68632E-05 kpt; spin; max resid(k); each band: 5.88E-13 2.67E-14 3.13E-14 2.22E-10 2.07E-10 5.71E-12 8.22E-12 6.69E-12 6.66E-12 7.41E-11 1.59E-08 2.69E-05 reduced coordinates (array xred) for 7 atoms 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 6 0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 2.01087339264200 2.01087339264200 2.01087339264200 2 0.00000000000000 2.01087339264200 2.01087339264200 3 2.01087339264200 0.00000000000000 0.00000000000000 4 2.01087339264200 0.00000000000000 2.01087339264200 5 0.00000000000000 2.01087339264200 0.00000000000000 6 2.01087339264200 2.01087339264200 0.00000000000000 7 0.00000000000000 0.00000000000000 2.01087339264200 length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms prteigrs : about to open file t26o_DS1_EIG Fermi (or HOMO) energy (eV) = -1.97194 Average Vxc (eV)= -8.32456 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -44.81945 -44.79578 -44.79578 -5.31732 -3.04994 -1.97194 -1.97194 4.15684 4.15684 5.27698 7.22774 8.30412 Total charge density [el/Bohr^3] ) Maximum= 7.9999E-01 at reduced coord. 0.0000 0.5000 0.5000 )Next maximum= 7.9999E-01 at reduced coord. 0.5000 0.0000 0.5000 ) Minimum= 2.6558E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 2.7348E-03 at reduced coord. 0.0333 0.0000 0.0000 Integrated= 1.4000E+01 Calculation was performed for a charged system with PBC You may consider including the monopole correction to the total energy The correction is to be divided by the dielectric constant --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 5.67300568315773E+00 hartree : 3.36794112968313E+00 xc : -3.07480543888060E+00 Ewald energy : -9.60643650480815E+00 psp_core : 2.86909616680841E-01 local_psp : -1.25247663393140E+01 spherical_terms : -8.67589167057253E+00 total_energy : -2.45540435240536E+01 total_energy_eV : -6.68149503648169E+02 monopole_correction : 1.86664307860572E-01 monopole_correction_eV: 5.07939413415525E+00 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.07838798797110E+01 Ewald energy : -9.60643650480815E+00 psp_core : 2.86909616680841E-01 xc_dc : -2.43023480036088E+00 spherical_terms : -2.02042389498348E+00 total_energy_dc : -2.45540654631827E+01 total_energy_dc_eV : -6.68150100642233E+02 ... ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 7, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 675, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 1.40000000E+01, charge: -1.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000 R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000 R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789 Unit cell volume ucvol= 4.3897600E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 10.000 => boxcut(ratio)= 2.21836 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 12.302831 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 15.000 => boxcut(ratio)= 2.26411 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.223173 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- P newkpt: treating 12 bands with npw= 675 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 675.000 675.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -24.414611367991 -2.441E+01 1.169E-01 2.203E+00 ETOT 2 -24.542276730652 -1.277E-01 6.808E-03 5.708E-02 ETOT 3 -24.541111412215 1.165E-03 1.357E-03 2.368E-03 ETOT 4 -24.541177552726 -6.614E-05 2.029E-04 1.029E-03 ETOT 5 -24.541171670572 5.882E-06 3.288E-04 2.388E-04 ETOT 6 -24.541172046157 -3.756E-07 2.258E-05 2.652E-05 ETOT 7 -24.541171748625 2.975E-07 9.390E-05 8.616E-07 ETOT 8 -24.541171759016 -1.039E-08 7.254E-06 9.723E-08 ETOT 9 -24.541171757910 1.105E-09 2.718E-05 6.192E-09 At SCF step 9, etot is converged : for the second time, diff in etot= 1.105E-09 < toldfe= 1.000E-07 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 7.6000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.6000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.6000000, ] lattice_lengths: [ 7.60000, 7.60000, 7.60000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 4.3897600E+02 convergence: {deltae: 1.105E-09, res2: 6.192E-09, residm: 2.718E-05, diffor: 0.000E+00, } etotal : -2.45411718E+01 entropy : 0.00000000E+00 fermie : -5.95884930E-02 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H] - [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Li] - [ 5.0000E-01, 0.0000E+00, 0.0000E+00, H] - [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Li] - [ 0.0000E+00, 5.0000E-01, 0.0000E+00, H] - [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Li] - [ 0.0000E+00, 0.0000E+00, 5.0000E-01, H] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 0.90000 0.34175214 2 1.61126 2.09833429 3 0.90000 0.33249655 4 1.61126 2.09833429 5 0.90000 0.33249655 6 1.61126 2.09833429 7 0.90000 0.33249655 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 3.837363878142393 Compensation charge over fine fft grid = 3.837422846789861 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (eV): Atom # 1 -0.99120 Atom # 7 -0.98497 Augmentation waves occupancies Rhoij: Atom # 1 1.34653 Atom # 7 1.31358 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 22.662E-07; max= 27.178E-06 0.2500 0.2500 0.2500 1 2.71781E-05 kpt; spin; max resid(k); each band: 5.59E-13 2.50E-14 3.00E-14 2.13E-10 1.97E-10 5.64E-12 8.14E-12 6.62E-12 6.58E-12 6.95E-11 1.57E-08 2.72E-05 reduced coordinates (array xred) for 7 atoms 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 6 0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 2.01087339264200 2.01087339264200 2.01087339264200 2 0.00000000000000 2.01087339264200 2.01087339264200 3 2.01087339264200 0.00000000000000 0.00000000000000 4 2.01087339264200 0.00000000000000 2.01087339264200 5 0.00000000000000 2.01087339264200 0.00000000000000 6 2.01087339264200 2.01087339264200 0.00000000000000 7 0.00000000000000 0.00000000000000 2.01087339264200 length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms prteigrs : about to open file t26o_DS2_EIG Fermi (or HOMO) energy (eV) = -1.62149 Average Vxc (eV)= -8.32423 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -44.49628 -44.47270 -44.47270 -4.96745 -2.69916 -1.62149 -1.62149 4.50718 4.50718 5.62736 7.57860 8.65475 Total charge density [el/Bohr^3] ) Maximum= 8.0016E-01 at reduced coord. 0.0000 0.5000 0.5000 )Next maximum= 8.0016E-01 at reduced coord. 0.5000 0.0000 0.5000 ) Minimum= 2.6557E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 2.7347E-03 at reduced coord. 0.0333 0.0000 0.0000 Integrated= 1.4000E+01 Calculation was performed for a charged system with PBC You may consider including the monopole correction to the total energy The correction is to be divided by the dielectric constant --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 5.67173320877419E+00 hartree : 3.36845527270467E+00 xc : -3.07403544007679E+00 Ewald energy : -9.60643650480815E+00 psp_core : 2.86909616680841E-01 local_psp : -1.25257457375538E+01 spherical_terms : -8.66203229016252E+00 total_energy : -2.45411518744415E+01 total_energy_eV : -6.67798704021987E+02 monopole_correction : 1.86664307860572E-01 monopole_correction_eV: 5.07939413415525E+00 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.06096225281094E+01 Ewald energy : -9.60643650480815E+00 psp_core : 2.86909616680841E-01 xc_dc : -2.43098612955403E+00 spherical_terms : -2.18103621211958E+00 total_energy_dc : -2.45411717579104E+01 total_energy_dc_eV : -6.67799245078690E+02 ... ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 7, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 675, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 1.40000000E+01, charge: -1.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000 R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000 R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789 Unit cell volume ucvol= 4.3897600E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 10.000 => boxcut(ratio)= 2.21836 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 12.302831 Hartrees makes boxcut=2 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 15.000 => boxcut(ratio)= 2.26411 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.223173 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- P newkpt: treating 12 bands with npw= 675 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 675.000 675.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -24.714176106579 -2.471E+01 1.168E-01 2.203E+00 ETOT 2 -24.533093231276 1.811E-01 6.660E-03 5.728E-02 ETOT 3 -24.531933316917 1.160E-03 1.354E-03 2.380E-03 ETOT 4 -24.531999907776 -6.659E-05 2.011E-04 1.031E-03 ETOT 5 -24.531993982690 5.925E-06 3.268E-04 2.350E-04 ETOT 6 -24.531994396865 -4.142E-07 2.230E-05 2.675E-05 ETOT 7 -24.531994092996 3.039E-07 9.300E-05 7.719E-07 ETOT 8 -24.531994104531 -1.154E-08 7.166E-06 1.015E-07 ETOT 9 -24.531994103294 1.238E-09 2.686E-05 6.848E-09 At SCF step 9, etot is converged : for the second time, diff in etot= 1.238E-09 < toldfe= 1.000E-07 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 7.6000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.6000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.6000000, ] lattice_lengths: [ 7.60000, 7.60000, 7.60000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 4.3897600E+02 convergence: {deltae: 1.238E-09, res2: 6.848E-09, residm: 2.686E-05, diffor: 0.000E+00, } etotal : -2.45319941E+01 entropy : 0.00000000E+00 fermie : -5.03974618E-02 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H] - [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Li] - [ 5.0000E-01, 0.0000E+00, 0.0000E+00, H] - [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Li] - [ 0.0000E+00, 5.0000E-01, 0.0000E+00, H] - [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Li] - [ 0.0000E+00, 0.0000E+00, 5.0000E-01, H] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 0.90000 0.34175292 2 1.61126 2.09827860 3 0.90000 0.33249744 4 1.61126 2.09827860 5 0.90000 0.33249744 6 1.61126 2.09827860 7 0.90000 0.33249744 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 3.835610267257929 Compensation charge over fine fft grid = 3.835669151288623 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (eV): Atom # 1 -0.98984 Atom # 7 -0.98361 Augmentation waves occupancies Rhoij: Atom # 1 1.34653 Atom # 7 1.31358 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 22.400E-07; max= 26.863E-06 0.2500 0.2500 0.2500 1 2.68634E-05 kpt; spin; max resid(k); each band: 5.88E-13 2.67E-14 3.13E-14 2.22E-10 2.08E-10 5.71E-12 8.22E-12 6.69E-12 6.66E-12 7.41E-11 1.59E-08 2.69E-05 reduced coordinates (array xred) for 7 atoms 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 6 0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 2.01087339264200 2.01087339264200 2.01087339264200 2 0.00000000000000 2.01087339264200 2.01087339264200 3 2.01087339264200 0.00000000000000 0.00000000000000 4 2.01087339264200 0.00000000000000 2.01087339264200 5 0.00000000000000 2.01087339264200 0.00000000000000 6 2.01087339264200 2.01087339264200 0.00000000000000 7 0.00000000000000 0.00000000000000 2.01087339264200 length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms prteigrs : about to open file t26o_DS3_EIG Fermi (or HOMO) energy (eV) = -1.37138 Average Vxc (eV)= -8.32456 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -44.21889 -44.19522 -44.19522 -4.71677 -2.44938 -1.37138 -1.37138 4.75739 4.75739 5.87754 7.82830 8.90467 Total charge density [el/Bohr^3] ) Maximum= 7.9999E-01 at reduced coord. 0.0000 0.5000 0.5000 )Next maximum= 7.9999E-01 at reduced coord. 0.5000 0.0000 0.5000 ) Minimum= 2.6558E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 2.7348E-03 at reduced coord. 0.0333 0.0000 0.0000 Integrated= 1.4000E+01 Calculation was performed for a charged system with PBC You may consider including the monopole correction to the total energy The correction is to be divided by the dielectric constant --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 5.67300605856512E+00 hartree : 3.36794108995364E+00 xc : -3.07480560102106E+00 Ewald energy : -9.60643650480815E+00 psp_core : 0.00000000000000E+00 local_psp : -1.22157853778008E+01 spherical_terms : -8.67589182838265E+00 total_energy : -2.45319721634939E+01 total_energy_eV : -6.67548911383666E+02 monopole_correction : 1.86664307860572E-01 monopole_correction_eV: 5.07939413415525E+00 ... --- !EnergyTermsDC iteration_state : {dtset: 3, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.04748993213997E+01 Ewald energy : -9.60643650480815E+00 psp_core : 0.00000000000000E+00 xc_dc : -2.43023471025959E+00 spherical_terms : -2.02042356682608E+00 total_energy_dc : -2.45319941032935E+01 total_energy_dc_eV : -6.67549508395976E+02 ... == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr amu 6.94100000E+00 1.00794000E+00 cellcharge -1.00000000E+00 diemac 2.00000000E+00 ecut 1.00000000E+01 Hartree enunit 1 etotal1 -2.4554065463E+01 etotal2 -2.4541171758E+01 etotal3 -2.4531994103E+01 fcart1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 fcart3 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 - fftalg 312 ixc 7 jdtset 1 2 3 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.52000000E+01 P mkmem 1 natom 7 nband 12 ndtset 3 ngfft 24 24 24 ngfftdg 30 30 30 nkpt 1 nsym 48 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optforces 0 optstress 0 pawecutdg 1.50000000E+01 Hartree prtden 0 prtvol 2 prtwf 0 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 221 strten1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 strten2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 strten3 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 toldfe 1.00000000E-07 Hartree typat 2 1 2 1 2 1 2 usepotzero1 0 usepotzero2 1 usepotzero3 2 useylm 1 xangst 2.0108733926E+00 2.0108733926E+00 2.0108733926E+00 0.0000000000E+00 2.0108733926E+00 2.0108733926E+00 2.0108733926E+00 0.0000000000E+00 0.0000000000E+00 2.0108733926E+00 0.0000000000E+00 2.0108733926E+00 0.0000000000E+00 2.0108733926E+00 0.0000000000E+00 2.0108733926E+00 2.0108733926E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0108733926E+00 xcart 3.8000000000E+00 3.8000000000E+00 3.8000000000E+00 0.0000000000E+00 3.8000000000E+00 3.8000000000E+00 3.8000000000E+00 0.0000000000E+00 0.0000000000E+00 3.8000000000E+00 0.0000000000E+00 3.8000000000E+00 0.0000000000E+00 3.8000000000E+00 0.0000000000E+00 3.8000000000E+00 3.8000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.8000000000E+00 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 znucl 3.00000 1.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [3] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [4] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [5] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 3.1 wall= 3.2 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 13 COMMENTs to log file. +Overall time at end (sec) : cpu= 3.1 wall= 3.2