.Version 8.10.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu7.4 computer) .Copyright (C) 1998-2018 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 : Mon 5 Aug 2019. - ( at 12h43 ) - input file -> siliceneandco2relaxlower.in - output file -> siliceneandco2relaxlower.out - root for input files -> siliceneandco2relaxloweri - root for output files -> siliceneandco2relaxlowero - inpspheads : Reading pseudopotential header in XML form from siliconggapaw.xml - inpspheads : Reading pseudopotential header in XML form from carbonggapaw.xml - inpspheads : Reading pseudopotential header in XML form from oxygenggapaw.xml Symmetries : space group Cm (# 8); Bravais mC (1-face-center monocl.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 135 mpssoang = 2 mqgrid = 9074 natom = 11 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 1 ntypat = 3 occopt = 1 xclevel = 2 - mband = 26 mffmem = 1 mkmem = 13 mpw = 28266 nfft = 552960 nkpt = 13 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 192 nfftf = 1555200 ================================================================================ P This job should need less than 624.063 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 145.783 Mbytes ; DEN or POT disk file : 11.867 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 8 - -outvars: echo values of preprocessed input variables -------- acell 1.4740516416E+01 1.4740516416E+01 3.0351765378E+01 Bohr amu 2.80855000E+01 1.20110000E+01 1.59994000E+01 diemac 1.20000000E+01 dilatmx 1.05000000E+00 ecut 2.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 112 ionmov 2 istwfk 4 0 0 5 0 0 0 0 0 0 0 0 9 ixc 11 kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.66666667E-01 0.00000000E+00 5.00000000E-01 3.33333333E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 -3.33333333E-01 1.66666667E-01 5.00000000E-01 -1.66666667E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 3.33333333E-01 5.00000000E-01 -3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 6 0 0 0 6 0 0 0 1 kptrlen 8.84411527E+01 P mkmem 13 natom 11 nband 26 ngfft 64 64 135 ngfftdg 90 90 192 nkpt 13 nstep 50 nsym 2 ntime 200 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 optcell 1 optforces 1 pawecutdg 4.00000000E+01 Hartree pawovlp -1.0000000000E+00 rprim 5.0000000000E-01 8.6600000000E-01 0.0000000000E+00 -5.0000000000E-01 8.6600000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 8 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 toldff 5.00000000E-04 tolmxf 5.00000000E-04 typat 1 1 1 1 1 1 1 1 3 2 3 useylm 1 wtk 0.02778 0.11111 0.11111 0.05556 0.05556 0.11111 0.11111 0.11111 0.05556 0.05556 0.11111 0.05556 0.02778 xangst 3.9629477276E-16 2.2462529711E+00 -6.0009990479E-01 -1.3202582516E-15 4.5953180938E+00 -5.9777871093E-01 2.0100458805E+00 5.7104832323E+00 1.1122524354E-01 1.9611721320E+00 8.0610559340E+00 8.5122241193E-02 -2.0100458805E+00 5.7104832323E+00 1.1122524354E-01 -1.9611721320E+00 8.0610559340E+00 8.5122241193E-02 1.2181600790E-16 9.1364457487E+00 -4.5174321649E-01 1.6406383016E-15 1.1205922671E+01 5.2492157037E-01 -1.1339417851E+00 5.5236196917E+00 1.7507464698E+00 2.6394581770E-15 5.1540419688E+00 1.2458779724E+00 1.1339417851E+00 5.5236196917E+00 1.7507464698E+00 xcart 7.4888858841E-16 4.2448029405E+00 -1.1340244724E+00 -2.4949265203E-15 8.6838926908E+00 -1.1296380517E+00 3.7984362287E+00 1.0791249396E+01 2.1018524936E-01 3.7060782290E+00 1.5233188057E+01 1.6085772367E-01 -3.7984362287E+00 1.0791249396E+01 2.1018524936E-01 -3.7060782290E+00 1.5233188057E+01 1.6085772367E-01 2.3019889354E-16 1.7265380293E+01 -8.5367096156E-01 3.1003570732E-15 2.1176124915E+01 9.9195800924E-01 -2.1428394245E+00 1.0438128479E+01 3.3084313560E+00 4.9878530938E-15 9.7397277984E+00 2.3543681628E+00 2.1428394245E+00 1.0438128479E+01 3.3084313560E+00 xred 1.6626351090E-01 1.6626351090E-01 -3.7362718719E-02 3.4013698805E-01 3.4013698805E-01 -3.7218199260E-02 6.8036624046E-01 1.6499267803E-01 6.9249760842E-03 8.4808571803E-01 3.4524333119E-01 5.2997814681E-03 1.6499267803E-01 6.8036624046E-01 6.9249760842E-03 3.4524333119E-01 8.4808571803E-01 5.2997814681E-03 6.7626289954E-01 6.7626289954E-01 -2.8125908030E-02 8.2944177267E-01 8.2944177267E-01 3.2682053149E-02 2.6347744795E-01 5.5421887979E-01 1.0900292997E-01 3.8149270099E-01 3.8149270099E-01 7.7569397810E-02 5.5421887979E-01 2.6347744795E-01 1.0900292997E-01 znucl 14.00000 6.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 1 Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.3702582 12.7652872 0.0000000 G(1)= 0.0678402 0.0391687 0.0000000 R(2)= -7.3702582 12.7652872 0.0000000 G(2)= -0.0678402 0.0391687 0.0000000 R(3)= 0.0000000 0.0000000 30.3517654 G(3)= 0.0000000 0.0000000 0.0329470 Unit cell volume ucvol= 5.7111984E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 6.00014556E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 135 ecut(hartree)= 22.050 => boxcut(ratio)= 2.05403 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 90 90 192 ecut(hartree)= 44.100 => boxcut(ratio)= 2.04263 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is siliconggapaw.xml - pspatm: opening atomic psp file siliconggapaw.xml - pspatm : Reading pseudopotential header in XML form from siliconggapaw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90944987 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.43309E-03 BB= 0.60633E-02 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = 1.60149249 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1772 to avoid numerical noise. 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 carbonggapaw.xml - pspatm: opening atomic psp file carbonggapaw.xml - pspatm : Reading pseudopotential header in XML form from carbonggapaw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.50736703 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.30052589 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1756 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is oxygenggapaw.xml - pspatm: opening atomic psp file oxygenggapaw.xml - pspatm : Reading pseudopotential header in XML form from oxygenggapaw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.41465230 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.20231231 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1762 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 2.46786396E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 28254.889 28254.887 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.645183798370 -6.965E+01 1.774E-02 3.446E+01 1.111E-01 1.111E-01 ETOT 2 -69.722315397976 -7.713E-02 1.466E-03 7.922E+00 1.636E-01 5.254E-02 ETOT 3 -69.712025973644 1.029E-02 1.019E-03 9.281E-01 7.362E-02 2.531E-02 ETOT 4 -69.709955630765 2.070E-03 1.087E-03 1.873E-01 4.144E-02 1.613E-02 ETOT 5 -69.710176837687 -2.212E-04 5.516E-04 3.865E-02 1.954E-02 3.414E-03 ETOT 6 -69.710219227840 -4.239E-05 6.510E-04 4.406E-02 8.908E-03 8.880E-03 ETOT 7 -69.710094326292 1.249E-04 1.975E-04 6.935E-03 1.016E-02 4.667E-03 ETOT 8 -69.710165648392 -7.132E-05 2.598E-04 9.341E-03 8.267E-03 3.599E-03 ETOT 9 -69.710176778250 -1.113E-05 1.266E-04 1.342E-03 5.270E-03 1.671E-03 ETOT 10 -69.710248841393 -7.206E-05 1.390E-04 2.382E-03 4.203E-03 2.532E-03 ETOT 11 -69.710321384711 -7.254E-05 5.662E-05 7.198E-04 3.580E-03 1.048E-03 ETOT 12 -69.710397879050 -7.649E-05 5.767E-05 4.440E-04 1.999E-03 9.510E-04 ETOT 13 -69.710443742042 -4.586E-05 2.112E-05 3.461E-04 1.820E-03 9.488E-04 ETOT 14 -69.710489846930 -4.610E-05 2.086E-05 1.716E-04 1.418E-03 9.995E-04 ETOT 15 -69.710537590712 -4.774E-05 7.334E-06 1.716E-04 1.201E-03 9.506E-04 ETOT 16 -69.710573599553 -3.601E-05 7.228E-06 6.913E-05 1.008E-03 9.859E-04 ETOT 17 -69.710588832353 -1.523E-05 2.475E-06 6.983E-05 8.398E-04 9.971E-04 ETOT 18 -69.710608008253 -1.918E-05 2.411E-06 5.625E-05 7.681E-04 1.030E-03 ETOT 19 -69.710632959719 -2.495E-05 8.183E-07 1.045E-05 4.480E-04 1.029E-03 ETOT 20 -69.710639204500 -6.245E-06 8.054E-07 4.454E-05 4.358E-04 1.054E-03 At SCF step 20, forces are converged : for the second time, max diff in force= 4.358E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.61863098E-06 sigma(3 2)= -1.11112188E-07 sigma(2 2)= 1.20578611E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.99818876E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51948290 2 1.90945 1.56419920 3 1.90945 1.51635171 4 1.90945 1.51960971 5 1.90945 1.51635171 6 1.90945 1.51960971 7 1.90945 1.51506470 8 1.90945 1.53305766 9 1.41465 4.65407727 10 1.50737 2.71006421 11 1.41465 4.65407727 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.442651217695133 Compensation charge over fine fft grid = 0.443086553448585 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44950 -4.09491 0.00005 -0.00019 0.00000 -0.00104 0.00178 0.00000 -4.09491 33.39065 -0.00110 0.00168 0.00000 0.01504 -0.01657 0.00000 0.00005 -0.00110 0.12774 0.00001 0.00000 -1.13593 -0.00011 0.00000 -0.00019 0.00168 0.00001 0.12780 0.00000 -0.00011 -1.13671 0.00000 0.00000 0.00000 0.00000 0.00000 0.12773 0.00000 0.00000 -1.13560 -0.00104 0.01504 -1.13593 -0.00011 0.00000 8.86009 0.00115 0.00000 0.00178 -0.01657 -0.00011 -1.13671 0.00000 0.00115 8.86889 0.00000 0.00000 0.00000 0.00000 0.00000 -1.13560 0.00000 0.00000 8.85612 Atom # 11 0.65150 -1.87872 0.00086 0.00227 0.00205 -0.00611 -0.01614 -0.01458 -1.87872 5.48831 -0.00233 -0.00616 -0.00554 0.01672 0.04407 0.03965 0.00086 -0.00233 -0.36977 0.00024 -0.00110 1.29547 -0.00148 0.00592 0.00227 -0.00616 0.00024 -0.37042 -0.00067 -0.00148 1.29879 0.00348 0.00205 -0.00554 -0.00110 -0.00067 -0.37224 0.00592 0.00348 1.30859 -0.00611 0.01672 1.29547 -0.00148 0.00592 -2.01669 0.00836 -0.03046 -0.01614 0.04407 -0.00148 1.29879 0.00348 0.00836 -2.03303 -0.01745 -0.01458 0.03965 0.00592 0.00348 1.30859 -0.03046 -0.01745 -2.08325 Augmentation waves occupancies Rhoij: Atom # 1 1.46127 -0.01016 -0.06944 -0.07770 0.00000 -0.00044 0.00079 0.00000 -0.01016 0.00012 -0.00134 -0.00411 0.00000 -0.00001 -0.00003 0.00000 -0.06944 -0.00134 1.10200 -0.01037 0.00000 0.00781 -0.00083 0.00000 -0.07770 -0.00411 -0.01037 0.89892 0.00000 -0.00081 0.00401 0.00000 0.00000 0.00000 0.00000 0.00000 1.25001 0.00000 0.00000 0.00894 -0.00044 -0.00001 0.00781 -0.00081 0.00000 0.00006 -0.00001 0.00000 0.00079 -0.00003 -0.00083 0.00401 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00894 0.00000 0.00000 0.00007 Atom # 11 2.00566 0.03035 0.00834 0.01332 -0.01289 -0.00362 -0.00982 -0.01110 0.03035 0.00255 -0.01139 -0.02950 -0.02960 -0.00052 -0.00134 -0.00145 0.00834 -0.01139 1.76135 0.09085 -0.00460 0.02790 0.00120 0.00994 0.01332 -0.02950 0.09085 1.83675 0.04015 0.00119 0.03561 0.00674 -0.01289 -0.02960 -0.00460 0.04015 1.86466 0.00983 0.00684 0.05491 -0.00362 -0.00052 0.02790 0.00119 0.00983 0.00071 0.00015 0.00051 -0.00982 -0.00134 0.00120 0.03561 0.00684 0.00015 0.00118 0.00044 -0.01110 -0.00145 0.00994 0.00674 0.05491 0.00051 0.00044 0.00207 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 7.48888588409793E-16 4.24480294051886E+00 -1.13402447242646E+00 -2.49492652028116E-15 8.68389269078293E+00 -1.12963805173607E+00 3.79843622874923E+00 1.07912493955367E+01 2.10185249356082E-01 3.70607822901114E+00 1.52331880571470E+01 1.60857723673062E-01 -3.79843622874922E+00 1.07912493955367E+01 2.10185249356083E-01 -3.70607822901115E+00 1.52331880571470E+01 1.60857723673062E-01 2.30198893537379E-16 1.72653802930878E+01 -8.53670961558304E-01 3.10035707315714E-15 2.11761249149295E+01 9.91958009237685E-01 -2.14283942452781E+00 1.04381284794873E+01 3.30843135598067E+00 4.98785309382157E-15 9.73972779839489E+00 2.35436816284320E+00 2.14283942452781E+00 1.04381284794873E+01 3.30843135598067E+00 Reduced coordinates (xred) 1.66263510899272E-01 1.66263510899272E-01 -3.73627187185435E-02 3.40136988047227E-01 3.40136988047227E-01 -3.72181992602592E-02 6.80366240456569E-01 1.64992678029418E-01 6.92497608422422E-03 8.48085718029936E-01 3.45243331191150E-01 5.29978146806841E-03 1.64992678029418E-01 6.80366240456569E-01 6.92497608422425E-03 3.45243331191150E-01 8.48085718029937E-01 5.29978146806841E-03 6.76262899542045E-01 6.76262899542045E-01 -2.81259080296963E-02 8.29441772665038E-01 8.29441772665038E-01 3.26820531486876E-02 2.63477447945301E-01 5.54218879792874E-01 1.09002929970836E-01 3.81492700993661E-01 3.81492700993660E-01 7.75693978102479E-02 5.54218879792874E-01 2.63477447945301E-01 1.09002929970836E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.05437E-03 3.39740E-04 (free atoms) -3.66822010526517E-21 1.84096539358626E-05 5.24089787495789E-06 -7.51969081780664E-21 -7.32221711871026E-05 -5.46553354159424E-04 1.05437274620523E-03 1.39338746347289E-04 2.15402191016786E-04 -1.15361344778017E-04 2.62671124883226E-04 -9.86917430157703E-05 -1.05437274620523E-03 1.39338746347289E-04 2.15402191016786E-04 1.15361344778017E-04 2.62671124883226E-04 -9.86917430157703E-05 -1.77608120590955E-20 -4.09355249100951E-04 -2.16871948161013E-05 -2.19844847956253E-21 1.11215319384688E-04 3.90386426344774E-05 2.72597644843265E-04 -1.35012960802793E-04 3.96144798454910E-04 -1.65595970427246E-20 -1.81041373887940E-04 -5.01749484445763E-04 -2.72597644843265E-04 -1.35012960802793E-04 3.96144798454910E-04 Reduced forces (fred) -2.35004520048380E-04 -2.35004520048380E-04 -1.59070502670362E-04 9.34702045821977E-04 9.34702045821977E-04 1.65888591719622E-02 -9.54969850469876E-03 5.99230026966743E-03 -6.53783676363145E-03 -2.50282945437089E-03 -4.20331525088083E-03 2.99546862875265E-03 5.99230026966743E-03 -9.54969850469876E-03 -6.53783676363145E-03 -4.20331525088083E-03 -2.50282945437089E-03 2.99546862875265E-03 5.22553732837166E-03 5.22553732837166E-03 6.58244648763553E-04 -1.41969549482470E-03 -1.41969549482470E-03 -1.18489172191413E-03 -2.85635806829115E-04 3.73259425203516E-03 -1.20236939783869E-02 2.31104513575645E-03 2.31104513575645E-03 1.52289826303902E-02 3.73259425203516E-03 -2.85635806829114E-04 -1.20236939783869E-02 Scale of Primitive Cell (acell) [bohr] 1.47405164163272E+01 1.47405164163272E+01 3.03517653779202E+01 Real space primitive translations (rprimd) [bohr] 7.37025820816360E+00 1.27652872165394E+01 0.00000000000000E+00 -7.37025820816360E+00 1.27652872165394E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.03517653779202E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.71119838299306E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.47401921213988E+01 1.47401921213988E+01 3.03517653779202E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.61863097955424E-06 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.20578610837034E-05 -1.11112187924348E-07 0.00000000000000E+00 -1.11112187924348E-07 2.99818876177406E-06 Total energy (etotal) [Ha]= -6.97106392044996E+01 --- Iteration: ( 2/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.710660875834 -6.971E+01 3.751E-07 2.014E-03 2.020E-03 2.416E-03 ETOT 2 -69.710659813450 1.062E-06 3.280E-07 1.125E-03 2.498E-03 6.981E-04 ETOT 3 -69.710658599893 1.214E-06 2.678E-07 2.899E-05 8.578E-04 8.357E-04 ETOT 4 -69.710659318686 -7.188E-07 1.341E-07 2.386E-05 2.910E-04 9.210E-04 ETOT 5 -69.710659774570 -4.559E-07 1.686E-07 4.112E-06 1.877E-04 8.595E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.877E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.29896494E-05 sigma(3 2)= -6.37868224E-08 sigma(2 2)= 7.73794734E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.11017277E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51931834 2 1.90945 1.56414910 3 1.90945 1.51707466 4 1.90945 1.51975222 5 1.90945 1.51707466 6 1.90945 1.51975222 7 1.90945 1.51533660 8 1.90945 1.53326998 9 1.41465 4.65427182 10 1.50737 2.70945834 11 1.41465 4.65427182 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.438090986461789 Compensation charge over fine fft grid = 0.437701654244186 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44949 -4.09472 0.00005 -0.00019 0.00000 -0.00104 0.00176 0.00000 -4.09472 33.38793 -0.00110 0.00166 0.00000 0.01499 -0.01636 0.00000 0.00005 -0.00110 0.12774 0.00001 0.00000 -1.13591 -0.00011 0.00000 -0.00019 0.00166 0.00001 0.12780 0.00000 -0.00011 -1.13670 0.00000 0.00000 0.00000 0.00000 0.00000 0.12773 0.00000 0.00000 -1.13558 -0.00104 0.01499 -1.13591 -0.00011 0.00000 8.85965 0.00116 0.00000 0.00176 -0.01636 -0.00011 -1.13670 0.00000 0.00116 8.86845 0.00000 0.00000 0.00000 0.00000 0.00000 -1.13558 0.00000 0.00000 8.85567 Atom # 11 0.65146 -1.87859 0.00086 0.00227 0.00205 -0.00611 -0.01614 -0.01457 -1.87859 5.48790 -0.00233 -0.00615 -0.00553 0.01672 0.04407 0.03961 0.00086 -0.00233 -0.36970 0.00024 -0.00110 1.29508 -0.00148 0.00592 0.00227 -0.00615 0.00024 -0.37034 -0.00067 -0.00148 1.29840 0.00349 0.00205 -0.00553 -0.00110 -0.00067 -0.37217 0.00592 0.00349 1.30819 -0.00611 0.01672 1.29508 -0.00148 0.00592 -2.01465 0.00834 -0.03046 -0.01614 0.04407 -0.00148 1.29840 0.00349 0.00834 -2.03097 -0.01749 -0.01457 0.03961 0.00592 0.00349 1.30819 -0.03046 -0.01749 -2.08116 Augmentation waves occupancies Rhoij: Atom # 1 1.45148 -0.01096 -0.06948 -0.08066 0.00000 -0.00045 0.00078 0.00000 -0.01096 0.00014 -0.00135 -0.00468 0.00000 -0.00001 -0.00003 0.00000 -0.06948 -0.00135 1.10218 -0.01041 0.00000 0.00781 -0.00083 0.00000 -0.08066 -0.00468 -0.01041 0.89876 0.00000 -0.00081 0.00401 0.00000 0.00000 0.00000 0.00000 0.00000 1.24998 0.00000 0.00000 0.00894 -0.00045 -0.00001 0.00781 -0.00081 0.00000 0.00006 -0.00001 0.00000 0.00078 -0.00003 -0.00083 0.00401 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00894 0.00000 0.00000 0.00007 Atom # 11 2.00557 0.03034 0.00834 0.01335 -0.01288 -0.00362 -0.00981 -0.01109 0.03034 0.00255 -0.01137 -0.02951 -0.02954 -0.00052 -0.00134 -0.00144 0.00834 -0.01137 1.76138 0.09077 -0.00459 0.02788 0.00120 0.00993 0.01335 -0.02951 0.09077 1.83666 0.04021 0.00119 0.03560 0.00675 -0.01288 -0.02954 -0.00459 0.04021 1.86478 0.00982 0.00685 0.05486 -0.00362 -0.00052 0.02788 0.00119 0.00982 0.00071 0.00015 0.00051 -0.00981 -0.00134 0.00120 0.03560 0.00685 0.00015 0.00118 0.00044 -0.01109 -0.00144 0.00993 0.00675 0.05486 0.00051 0.00044 0.00206 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 8.77606981361760E-16 4.24479402447975E+00 -1.13401193137179E+00 -2.39949646061959E-15 8.68376356722847E+00 -1.13017732961853E+00 3.79946614258296E+00 1.07913192655936E+01 2.10399297109975E-01 3.70593901083108E+00 1.52333526641688E+01 1.60757997056821E-01 -3.79946614258295E+00 1.07913192655936E+01 2.10399297109976E-01 -3.70593901083109E+00 1.52333526641688E+01 1.60757997056821E-01 1.26935222045689E-16 1.72648597959891E+01 -8.53687153175957E-01 3.24217209344964E-15 2.11760998099469E+01 9.91990661979808E-01 -2.14255303428285E+00 1.04379262727904E+01 3.30880620047055E+00 4.73538434392098E-15 9.73948405947896E+00 2.35385126053470E+00 2.14255303428285E+00 1.04379262727904E+01 3.30880620047055E+00 Reduced coordinates (xred) 1.66264231981909E-01 1.66264231981909E-01 -3.73625460466146E-02 3.40134120028280E-01 3.40134120028281E-01 -3.72362065605712E-02 6.80443227065230E-01 1.64926606862296E-01 6.93207294295170E-03 8.48088180382513E-01 3.45261445823676E-01 5.29652986995585E-03 1.64926606862297E-01 6.80443227065230E-01 6.93207294295173E-03 3.45261445823676E-01 8.48088180382513E-01 5.29652986995585E-03 6.76246865619652E-01 6.76246865619652E-01 -2.81266225579798E-02 8.29446128827085E-01 8.29446128827085E-01 3.26833393553431E-02 2.63490652746507E-01 5.54195098421120E-01 1.09015981758550E-01 3.81485609834221E-01 3.81485609834221E-01 7.75528666636012E-02 5.54195098421120E-01 2.63490652746507E-01 1.09015981758550E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.59482E-04 3.08021E-04 (free atoms) 1.57015172966256E-20 -1.77657852405605E-05 -5.20974441171789E-05 1.15707359356757E-20 9.55315679047167E-06 -5.87187104839009E-04 8.59482293530091E-04 1.13950739811915E-04 1.27182038618681E-05 -5.86253558350086E-05 1.84924348562744E-04 -7.46850418904268E-05 -8.59482293530091E-04 1.13950739811915E-04 1.27182038618681E-05 5.86253558350087E-05 1.84924348562744E-04 -7.46850418904268E-05 2.58043854654125E-20 -3.47894061868969E-04 -9.55146390223579E-05 1.13120189915453E-20 -3.73876992717812E-06 8.77952103135162E-05 -1.42011529924038E-04 -4.23251213061263E-05 6.19722477047339E-04 1.71044521648874E-20 -1.53254473890830E-04 -4.68507300372531E-04 1.42011529924038E-04 -4.23251213061263E-05 6.19722477047339E-04 Reduced forces (fred) 2.26783891310811E-04 2.26783891310812E-04 1.58123922146920E-03 -1.21948005219561E-04 -1.21948005219561E-04 1.78220505102711E-02 -7.78917020842363E-03 4.87996109186936E-03 -3.86017454671937E-04 -1.92851599794020E-03 -2.79267845502765E-03 2.26680827621008E-03 4.87996109186936E-03 -7.78917020842363E-03 -3.86017454671937E-04 -2.79267845502765E-03 -1.92851599794020E-03 2.26680827621008E-03 4.44093903231716E-03 4.44093903231716E-03 2.89901925144199E-03 4.77261647216976E-05 4.77261647216977E-05 -2.66472247069587E-03 1.58694375813663E-03 -5.06366054417568E-04 -1.88095501370320E-02 1.95632478267294E-03 1.95632478267294E-03 1.42199321185013E-02 -5.06366054417568E-04 1.58694375813663E-03 -1.88095501370320E-02 Scale of Primitive Cell (acell) [bohr] 1.47404215254487E+01 1.47404215254487E+01 3.03515699908931E+01 Real space primitive translations (rprimd) [bohr] 7.37021076272436E+00 1.27652050410386E+01 0.00000000000000E+00 -7.37021076272436E+00 1.27652050410386E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.03515699908931E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.71108808757443E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.47400972326079E+01 1.47400972326079E+01 3.03515699908931E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.29896494368147E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.73794733924775E-06 -6.37868223957838E-08 0.00000000000000E+00 -6.37868223957838E-08 -7.11017277387393E-07 Total energy (etotal) [Ha]= -6.97106597745702E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.05701E-05 Relative =-2.95078E-07 --- Iteration: ( 3/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.710750669517 -6.971E+01 1.110E-06 5.200E-02 1.039E-02 1.101E-02 ETOT 2 -69.710688280391 6.239E-05 8.984E-07 1.628E-02 1.351E-02 2.502E-03 ETOT 3 -69.710658464690 2.982E-05 1.246E-06 4.312E-04 2.707E-03 7.130E-04 ETOT 4 -69.710662262762 -3.798E-06 7.392E-08 7.876E-04 1.163E-03 1.019E-03 ETOT 5 -69.710661039374 1.223E-06 1.004E-07 1.250E-04 5.247E-04 1.327E-03 ETOT 6 -69.710661275325 -2.360E-07 1.243E-07 1.361E-05 2.503E-04 1.232E-03 ETOT 7 -69.710661583690 -3.084E-07 5.071E-08 3.924E-05 1.022E-04 1.276E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.022E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.32391080E-05 sigma(3 2)= 4.84694334E-07 sigma(2 2)= 7.15139677E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.21416347E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51946249 2 1.90945 1.56286749 3 1.90945 1.51544652 4 1.90945 1.52042618 5 1.90945 1.51544652 6 1.90945 1.52042618 7 1.90945 1.51388454 8 1.90945 1.53384187 9 1.41465 4.65055112 10 1.50737 2.69765819 11 1.41465 4.65055112 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.435679313387502 Compensation charge over fine fft grid = 0.434596332642512 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44950 -4.09484 0.00005 -0.00019 0.00000 -0.00102 0.00175 0.00000 -4.09484 33.38939 -0.00108 0.00165 0.00000 0.01483 -0.01626 0.00000 0.00005 -0.00108 0.12775 0.00001 0.00000 -1.13595 -0.00011 0.00000 -0.00019 0.00165 0.00001 0.12781 0.00000 -0.00011 -1.13673 0.00000 0.00000 0.00000 0.00000 0.00000 0.12773 0.00000 0.00000 -1.13562 -0.00102 0.01483 -1.13595 -0.00011 0.00000 8.86014 0.00115 0.00000 0.00175 -0.01626 -0.00011 -1.13673 0.00000 0.00115 8.86892 0.00000 0.00000 0.00000 0.00000 0.00000 -1.13562 0.00000 0.00000 8.85612 Atom # 11 0.65140 -1.87838 0.00085 0.00227 0.00204 -0.00609 -0.01613 -0.01449 -1.87838 5.48719 -0.00233 -0.00615 -0.00550 0.01668 0.04406 0.03940 0.00085 -0.00233 -0.36955 0.00024 -0.00110 1.29429 -0.00145 0.00591 0.00227 -0.00615 0.00024 -0.37019 -0.00067 -0.00145 1.29761 0.00352 0.00204 -0.00550 -0.00110 -0.00067 -0.37200 0.00591 0.00352 1.30731 -0.00609 0.01668 1.29429 -0.00145 0.00591 -2.01051 0.00823 -0.03040 -0.01613 0.04406 -0.00145 1.29761 0.00352 0.00823 -2.02684 -0.01765 -0.01449 0.03940 0.00591 0.00352 1.30731 -0.03040 -0.01765 -2.07656 Augmentation waves occupancies Rhoij: Atom # 1 1.44892 -0.01117 -0.06934 -0.08141 0.00000 -0.00044 0.00077 0.00000 -0.01117 0.00015 -0.00135 -0.00487 0.00000 -0.00001 -0.00003 0.00000 -0.06934 -0.00135 1.10274 -0.01038 0.00000 0.00781 -0.00084 0.00000 -0.08141 -0.00487 -0.01038 0.89857 0.00000 -0.00081 0.00401 0.00000 0.00000 0.00000 0.00000 0.00000 1.25015 0.00000 0.00000 0.00895 -0.00044 -0.00001 0.00781 -0.00081 0.00000 0.00006 -0.00001 0.00000 0.00077 -0.00003 -0.00084 0.00401 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00895 0.00000 0.00000 0.00007 Atom # 11 2.00527 0.03020 0.00853 0.01406 -0.01264 -0.00360 -0.00977 -0.01102 0.03020 0.00254 -0.01137 -0.02956 -0.02942 -0.00052 -0.00134 -0.00144 0.00853 -0.01137 1.76011 0.09040 -0.00525 0.02784 0.00125 0.00991 0.01406 -0.02956 0.09040 1.83487 0.04002 0.00123 0.03557 0.00684 -0.01264 -0.02942 -0.00525 0.04002 1.86248 0.00980 0.00693 0.05467 -0.00360 -0.00052 0.02784 0.00123 0.00980 0.00071 0.00015 0.00050 -0.00977 -0.00134 0.00125 0.03557 0.00693 0.00015 0.00117 0.00044 -0.01102 -0.00144 0.00991 0.00684 0.05467 0.00050 0.00044 0.00205 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 8.98739878026418E-16 4.24478619942796E+00 -1.13417291907228E+00 -2.28836687545612E-15 8.68347938238681E+00 -1.13439459853609E+00 3.80662143629811E+00 1.07922269455526E+01 2.11282635462302E-01 3.70526666152068E+00 1.52349766913286E+01 1.60106825862927E-01 -3.80662143629810E+00 1.07922269455526E+01 2.11282635462303E-01 -3.70526666152069E+00 1.52349766913286E+01 1.60106825862927E-01 -2.81077750498941E-16 1.72619597103404E+01 -8.54108846484635E-01 2.99504823880185E-15 2.11764388394893E+01 9.92451878069380E-01 -2.14198958804598E+00 1.04372098417315E+01 3.31254543867403E+00 4.73144290536131E-15 9.73819560453955E+00 2.35021825687754E+00 2.14198958804598E+00 1.04372098417315E+01 3.31254543867403E+00 Reduced coordinates (xred) 1.66264559320932E-01 1.66264559320931E-01 -3.73679925998547E-02 3.40124285430324E-01 3.40124285430324E-01 -3.73752963508292E-02 6.80966795843777E-01 1.64477366896665E-01 6.96120302792198E-03 8.48109412423515E-01 3.45371986564151E-01 5.27509569610060E-03 1.64477366896666E-01 6.80966795843777E-01 6.96120302792201E-03 3.45371986564150E-01 8.48109412423515E-01 5.27509569610060E-03 6.76135849820231E-01 6.76135849820231E-01 -2.81406234606754E-02 8.29462570366636E-01 8.29462570366636E-01 3.26986598002564E-02 2.63501819972379E-01 5.54130924456277E-01 1.09139595345218E-01 3.81436596497604E-01 3.81436596497603E-01 7.74334644693150E-02 5.54130924456277E-01 2.63501819972379E-01 1.09139595345218E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27623E-03 5.12083E-04 (free atoms) -8.05545826232057E-21 1.31299832845490E-04 5.21555487804887E-07 -1.21598181430458E-20 6.74048331958163E-04 -5.23086982492633E-06 -5.26616066615492E-04 1.42406781369232E-04 4.87287187447450E-04 2.37920325669389E-04 -1.13405802952301E-04 3.66267199728488E-05 5.26616066615492E-04 1.42406781369232E-04 4.87287187447450E-04 -2.37920325669389E-04 -1.13405802952301E-04 3.66267199728488E-05 1.32169173897488E-21 1.92387648703098E-04 -9.45287761106168E-05 -1.59259204162813E-20 -7.13081382308971E-04 1.82783583873345E-04 4.78516446277863E-04 -5.90011938565092E-04 -1.20380011148812E-03 3.26720373150142E-20 8.37367489098543E-04 1.27622691471004E-03 -4.78516446277863E-04 -5.90011938565092E-04 -1.20380011148812E-03 Reduced forces (fred) -1.67606289856977E-03 -1.67606289856977E-03 -1.58299675445809E-05 -8.60433236322073E-03 -8.60433236322073E-03 1.58764506355819E-04 2.06341177235591E-03 -5.69910143905309E-03 -1.47898747928982E-02 -3.05873451326124E-04 3.20115906885683E-03 -1.11167421682188E-03 -5.69910143905309E-03 2.06341177235591E-03 -1.47898747928982E-02 3.20115906885683E-03 -3.05873451326124E-04 -1.11167421682188E-03 -2.45585842073229E-03 -2.45585842073229E-03 2.86908582662601E-03 9.10259535482698E-03 9.10259535482698E-03 -5.54774758976302E-03 4.00484104252404E-03 1.10583482778445E-02 3.65370840506786E-02 -1.06891269435063E-02 -1.06891269435063E-02 -3.87353428575911E-02 1.10583482778445E-02 4.00484104252404E-03 3.65370840506786E-02 Scale of Primitive Cell (acell) [bohr] 1.47403653316123E+01 1.47403653316123E+01 3.03514542838112E+01 Real space primitive translations (rprimd) [bohr] 7.37018266580613E+00 1.27651563771762E+01 0.00000000000000E+00 -7.37018266580613E+00 1.27651563771762E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.03514542838112E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.71102277192669E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.47400410400077E+01 1.47400410400077E+01 3.03514542838112E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.32391080061490E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.15139676869789E-06 4.84694334199864E-07 0.00000000000000E+00 4.84694334199864E-07 -4.21416346767462E-07 Total energy (etotal) [Ha]= -6.97106615836904E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.80912E-06 Relative =-2.59518E-08 --- Iteration: ( 4/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.710680418352 -6.971E+01 2.658E-07 5.307E-03 4.225E-03 5.429E-03 ETOT 2 -69.710669125701 1.129E-05 3.221E-08 4.108E-04 4.553E-03 1.013E-03 ETOT 3 -69.710668515386 6.103E-07 7.716E-08 9.689E-05 5.910E-04 6.206E-04 ETOT 4 -69.710668362079 1.533E-07 2.377E-08 2.740E-05 3.050E-04 4.025E-04 ETOT 5 -69.710668401668 -3.959E-08 1.674E-08 2.322E-06 7.433E-05 4.009E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 7.433E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.27255092E-05 sigma(3 2)= 2.16509888E-07 sigma(2 2)= 7.87900436E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.11968737E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51940073 2 1.90945 1.56443460 3 1.90945 1.51528798 4 1.90945 1.52030959 5 1.90945 1.51528798 6 1.90945 1.52030959 7 1.90945 1.51379192 8 1.90945 1.53389445 9 1.41465 4.65250956 10 1.50737 2.70254840 11 1.41465 4.65250956 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.435171236585271 Compensation charge over fine fft grid = 0.434996588807768 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44950 -4.09486 0.00005 -0.00019 0.00000 -0.00103 0.00174 0.00000 -4.09486 33.38959 -0.00109 0.00164 0.00000 0.01488 -0.01619 0.00000 0.00005 -0.00109 0.12775 0.00001 0.00000 -1.13596 -0.00011 0.00000 -0.00019 0.00164 0.00001 0.12781 0.00000 -0.00011 -1.13675 0.00000 0.00000 0.00000 0.00000 0.00000 0.12773 0.00000 0.00000 -1.13563 -0.00103 0.01488 -1.13596 -0.00011 0.00000 8.86025 0.00116 0.00000 0.00174 -0.01619 -0.00011 -1.13675 0.00000 0.00116 8.86905 0.00000 0.00000 0.00000 0.00000 0.00000 -1.13563 0.00000 0.00000 8.85625 Atom # 11 0.65144 -1.87852 0.00085 0.00227 0.00204 -0.00610 -0.01614 -0.01454 -1.87852 5.48766 -0.00233 -0.00615 -0.00552 0.01669 0.04407 0.03953 0.00085 -0.00233 -0.36964 0.00024 -0.00110 1.29477 -0.00147 0.00592 0.00227 -0.00615 0.00024 -0.37028 -0.00067 -0.00147 1.29809 0.00350 0.00204 -0.00552 -0.00110 -0.00067 -0.37210 0.00592 0.00350 1.30784 -0.00610 0.01669 1.29477 -0.00147 0.00592 -2.01302 0.00829 -0.03043 -0.01614 0.04407 -0.00147 1.29809 0.00350 0.00829 -2.02933 -0.01758 -0.01454 0.03953 0.00592 0.00350 1.30784 -0.03043 -0.01758 -2.07934 Augmentation waves occupancies Rhoij: Atom # 1 1.44815 -0.01122 -0.06931 -0.08187 0.00000 -0.00043 0.00077 0.00000 -0.01122 0.00016 -0.00135 -0.00494 0.00000 -0.00001 -0.00003 0.00000 -0.06931 -0.00135 1.10253 -0.01040 0.00000 0.00781 -0.00083 0.00000 -0.08187 -0.00494 -0.01040 0.89864 0.00000 -0.00081 0.00401 0.00000 0.00000 0.00000 0.00000 0.00000 1.25004 0.00000 0.00000 0.00895 -0.00043 -0.00001 0.00781 -0.00081 0.00000 0.00006 -0.00001 0.00000 0.00077 -0.00003 -0.00083 0.00401 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00895 0.00000 0.00000 0.00007 Atom # 11 2.00543 0.03027 0.00840 0.01368 -0.01286 -0.00361 -0.00979 -0.01107 0.03027 0.00255 -0.01137 -0.02953 -0.02950 -0.00052 -0.00134 -0.00144 0.00840 -0.01137 1.76079 0.09058 -0.00485 0.02786 0.00122 0.00992 0.01368 -0.02953 0.09058 1.83586 0.04022 0.00121 0.03558 0.00681 -0.01286 -0.02950 -0.00485 0.04022 1.86386 0.00981 0.00689 0.05479 -0.00361 -0.00052 0.02786 0.00121 0.00981 0.00071 0.00015 0.00050 -0.00979 -0.00134 0.00122 0.03558 0.00689 0.00015 0.00118 0.00044 -0.01107 -0.00144 0.00992 0.00681 0.05479 0.00050 0.00044 0.00206 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 8.46900537962573E-16 4.24487522844691E+00 -1.13413748248760E+00 -2.49677901724475E-15 8.68400174377275E+00 -1.13295176086215E+00 3.80384534878682E+00 1.07920480777127E+01 2.11182681479902E-01 3.70565990275256E+00 1.52344323946959E+01 1.60358272449678E-01 -3.80384534878681E+00 1.07920480777127E+01 2.11182681479903E-01 -3.70565990275257E+00 1.52344323946959E+01 1.60358272449678E-01 3.38147032145322E-16 1.72631882607046E+01 -8.54034438746957E-01 3.14530567761543E-15 2.11760576947164E+01 9.92404508295523E-01 -2.14204793126235E+00 1.04372397869568E+01 3.31069804824611E+00 4.76948084842927E-15 9.73914458030098E+00 2.35216255962851E+00 2.14204793126235E+00 1.04372397869568E+01 3.31069804824611E+00 Reduced coordinates (xred) 1.66266779561057E-01 1.66266779561057E-01 -3.73665403262003E-02 3.40142153993998E-01 3.40142153993999E-01 -3.73274742379904E-02 6.80766269984441E-01 1.64657438455581E-01 6.95785679034739E-03 8.48108308085725E-01 3.45321357753230E-01 5.28333993599069E-03 1.64657438455582E-01 6.80766269984441E-01 6.95785679034742E-03 3.45321357753229E-01 8.48108308085726E-01 5.28333993599069E-03 6.76178818597162E-01 6.76178818597162E-01 -2.81379575123520E-02 8.29441320937915E-01 8.29441320937915E-01 3.26968499425580E-02 2.63497027002343E-01 5.54131832971837E-01 1.09077897554641E-01 3.81470860249201E-01 3.81470860249200E-01 7.74969335687202E-02 5.54131832971837E-01 2.63497027002343E-01 1.09077897554641E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.00903E-04 1.66072E-04 (free atoms) -3.72020127125554E-21 1.03370637028736E-04 -2.80616318821998E-05 1.40723321889502E-20 4.00902560905545E-04 -1.80474556334215E-04 3.99017676148333E-05 1.06053448392741E-04 2.67539385183953E-04 1.14281805599733E-04 1.09248487543751E-05 -2.48054335839179E-05 -3.99017676148333E-05 1.06053448392741E-04 2.67539385183953E-04 -1.14281805599733E-04 1.09248487543751E-05 -2.48054335839179E-05 -7.16394998540678E-21 -4.27107102122558E-05 -1.07254783035091E-04 -4.01095557347524E-21 -3.83904687538652E-04 1.31594668024300E-04 -1.90983181313348E-05 -2.48174556376764E-04 -2.54603759681305E-04 3.20098253916847E-21 1.84734718275922E-04 2.07935919389746E-04 1.90983181313348E-05 -2.48174556376764E-04 -2.54603759681305E-04 Reduced forces (fred) -1.31955240135906E-03 -1.31955240135906E-03 8.51717827220323E-04 -5.11762287782793E-03 -5.11762287782793E-03 5.47770698563805E-03 -1.64788472582576E-03 -1.05971361199134E-03 -8.12027129431770E-03 -9.81742666191768E-04 7.02825735374894E-04 7.52886720346229E-04 -1.05971361199134E-03 -1.64788472582576E-03 -8.12027129431770E-03 7.02825735374894E-04 -9.81742666191768E-04 7.52886720346229E-04 5.45213049317531E-04 5.45213049317531E-04 3.25536344960684E-03 4.90064071283416E-03 4.90064071283416E-03 -3.99411998539304E-03 3.30877032677645E-03 3.02725199515508E-03 7.72765325652498E-03 -2.35818553626226E-03 -2.35818553626226E-03 -6.31120564217919E-03 3.02725199515508E-03 3.30877032677645E-03 7.72765325652498E-03 Scale of Primitive Cell (acell) [bohr] 1.47404776528189E+01 1.47404776528189E+01 3.03516855611163E+01 Real space primitive translations (rprimd) [bohr] 7.37023882640946E+00 1.27652536473412E+01 0.00000000000000E+00 -7.37023882640946E+00 1.27652536473412E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.03516855611163E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.71115332646369E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.47401533587433E+01 1.47401533587433E+01 3.03516855611163E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.27255091975928E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.87900436444543E-06 2.16509888225072E-07 0.00000000000000E+00 2.16509888225072E-07 -2.11968736605570E-07 Total energy (etotal) [Ha]= -6.97106684016680E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.81798E-06 Relative =-9.78039E-08 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 4.0090E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 14.754E-10; max= 16.738E-09 reduced coordinates (array xred) for 11 atoms 0.166266779561 0.166266779561 -0.037366540326 0.340142153994 0.340142153994 -0.037327474238 0.680766269984 0.164657438456 0.006957856790 0.848108308086 0.345321357753 0.005283339936 0.164657438456 0.680766269984 0.006957856790 0.345321357753 0.848108308086 0.005283339936 0.676178818597 0.676178818597 -0.028137957512 0.829441320938 0.829441320938 0.032696849943 0.263497027002 0.554131832972 0.109077897555 0.381470860249 0.381470860249 0.077496933569 0.554131832972 0.263497027002 0.109077897555 rms dE/dt= 3.9900E-03; max dE/dt= 8.0009E-03; dE/dt below (all hartree) 1 -0.000695514834 -0.000695514834 0.001124988606 2 -0.004493585310 -0.004493585310 0.005750977765 3 -0.001023847158 -0.000435676044 -0.007847000515 4 -0.000357705098 0.001326863303 0.001026157499 5 -0.000435676044 -0.001023847158 -0.007847000515 6 0.001326863303 -0.000357705098 0.001026157499 7 0.001169250617 0.001169250617 0.003528634228 8 0.005524678281 0.005524678281 -0.003720849207 9 0.003932807895 0.003651289563 0.008000924035 10 -0.001734147968 -0.001734147968 -0.006037934863 11 0.003651289563 0.003932807895 0.008000924035 cartesian coordinates (angstrom) at end: 1 0.00000000000000 2.24629122420237 -0.60015970714008 2 -0.00000000000000 4.59537580216036 -0.59953225028016 3 2.01290826357907 5.71090587673308 0.11175306188809 4 1.96095076332249 8.06171440907824 0.08485794298924 5 -2.01290826357906 5.71090587673308 0.11175306188809 6 -1.96095076332250 8.06171440907824 0.08485794298924 7 0.00000000000000 9.13528577516330 -0.45193556033584 8 0.00000000000000 11.20588709983083 0.52515784749196 9 -1.13352294493139 5.52314941584629 1.75194595165524 10 0.00000000000000 5.15373334305810 1.24471081745413 11 1.13352294493139 5.52314941584629 1.75194595165524 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00010337063703 -0.00002806163188 2 0.00000000000000 0.00040090256091 -0.00018047455633 3 0.00003990176761 0.00010605344839 0.00026753938518 4 0.00011428180560 0.00001092484875 -0.00002480543358 5 -0.00003990176761 0.00010605344839 0.00026753938518 6 -0.00011428180560 0.00001092484875 -0.00002480543358 7 -0.00000000000000 -0.00004271071021 -0.00010725478304 8 -0.00000000000000 -0.00038390468754 0.00013159466802 9 -0.00001909831813 -0.00024817455638 -0.00025460375968 10 0.00000000000000 0.00018473471828 0.00020793591939 11 0.00001909831813 -0.00024817455638 -0.00025460375968 frms,max,avg= 1.6607221E-04 4.0090256E-04 0.000E+00 -4.889E-05 -9.003E-06 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00531553142951 -0.00144298700792 2 0.00000000000000 0.02061523682081 -0.00928037404041 3 0.00205183121577 0.00545348712500 0.01375742717134 4 0.00587660622927 0.00056177826301 -0.00127554657326 5 -0.00205183121577 0.00545348712500 0.01375742717134 6 -0.00587660622927 0.00056177826301 -0.00127554657326 7 -0.00000000000000 -0.00219627283952 -0.00551526223090 8 -0.00000000000000 -0.01974117110240 0.00676686933491 9 -0.00098207492181 -0.01276164772071 -0.01309225061931 10 0.00000000000000 0.00949944035698 0.01069249398679 11 0.00098207492181 -0.01276164772071 -0.01309225061931 frms,max,avg= 8.5397759E-03 2.0615237E-02 0.000E+00 -2.514E-03 -4.630E-04 e/A length scales= 14.740477652819 14.740477652819 30.351685561116 bohr = 7.800324817602 7.800324817602 16.061420241233 angstroms prteigrs : about to open file siliceneandco2relaxlowero_EIG Fermi (or HOMO) energy (hartree) = -0.09584 Average Vxc (hartree)= -0.11289 Eigenvalues (hartree) for nkpt= 13 k points: kpt# 1, nband= 26, wtk= 0.02778, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.97177 -0.90069 -0.52197 -0.50264 -0.45388 -0.42891 -0.41090 -0.39129 -0.38609 -0.36704 -0.36151 -0.32840 -0.30483 -0.27403 -0.25073 -0.21061 -0.19180 -0.18462 -0.17163 -0.16675 -0.14515 -0.14329 -0.12998 -0.09692 -0.08941 -0.07109 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.02756281222348E+01 Hartree energy = 1.42050667716552E+02 XC energy = -2.69357437219780E+01 Ewald energy = 8.38705675267961E+01 PspCore energy = 4.32113062889431E-01 Loc. psp. energy= -3.17307509896738E+02 Spherical terms = 1.79040591115875E+01 >>>>>>>>> Etotal= -6.97102180786566E+01 "Double-counting" decomposition of free energy: Band energy = -1.67490797204220E+01 Ewald energy = 8.38705675267961E+01 PspCore energy = 4.32113062889431E-01 Dble-C XC-energy= -1.45809098157961E+02 Spherical terms = 8.54482888702971E+00 >>>> Etotal (DC)= -6.97106684016679E+01 >Total energy in eV = -1.89691150310264E+03 >Total DC energy in eV = -1.89692375701496E+03 -------------------------------------------------------------------------------- rms coord change= 1.3714E-04 atom, delta coord (reduced): 1 0.000003268662 0.000003268662 -0.000003821608 2 0.000005165947 0.000005165947 -0.000109274978 3 0.000400029528 -0.000335239574 0.000032880706 4 0.000022590056 0.000078026562 -0.000016441532 5 -0.000335239574 0.000400029528 0.000032880706 6 0.000078026562 0.000022590056 -0.000016441532 7 -0.000084080945 -0.000084080945 -0.000012049483 8 -0.000000451727 -0.000000451727 0.000014796794 9 0.000019579057 -0.000087046821 0.000074967584 10 -0.000021840744 -0.000021840744 -0.000072464242 11 -0.000087046821 0.000019579057 0.000074967584 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.27255092E-05 sigma(3 2)= 2.16509888E-07 sigma(2 2)= 7.87900436E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.11968737E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.9608E-02 GPa] - sigma(1 1)= -3.74397344E-01 sigma(3 2)= 6.36993976E-03 - sigma(2 2)= 2.31808273E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.23633449E-03 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.4740477653E+01 1.4740477653E+01 3.0351685561E+01 Bohr amu 2.80855000E+01 1.20110000E+01 1.59994000E+01 diemac 1.20000000E+01 dilatmx 1.05000000E+00 ecut 2.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree etotal -6.9710668402E+01 fcart -3.7202012713E-21 1.0337063703E-04 -2.8061631882E-05 1.4072332189E-20 4.0090256091E-04 -1.8047455633E-04 3.9901767615E-05 1.0605344839E-04 2.6753938518E-04 1.1428180560E-04 1.0924848754E-05 -2.4805433584E-05 -3.9901767615E-05 1.0605344839E-04 2.6753938518E-04 -1.1428180560E-04 1.0924848754E-05 -2.4805433584E-05 -7.1639499854E-21 -4.2710710212E-05 -1.0725478304E-04 -4.0109555735E-21 -3.8390468754E-04 1.3159466802E-04 -1.9098318131E-05 -2.4817455638E-04 -2.5460375968E-04 3.2009825392E-21 1.8473471828E-04 2.0793591939E-04 1.9098318131E-05 -2.4817455638E-04 -2.5460375968E-04 - fftalg 112 ionmov 2 istwfk 4 0 0 5 0 0 0 0 0 0 0 0 9 ixc 11 kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.66666667E-01 0.00000000E+00 5.00000000E-01 3.33333333E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 -3.33333333E-01 1.66666667E-01 5.00000000E-01 -1.66666667E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 3.33333333E-01 5.00000000E-01 -3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 6 0 0 0 6 0 0 0 1 kptrlen 8.84411527E+01 P mkmem 13 natom 11 nband 26 ngfft 64 64 135 ngfftdg 90 90 192 nkpt 13 nstep 50 nsym 2 ntime 200 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 optcell 1 optforces 1 pawecutdg 4.00000000E+01 Hartree pawovlp -1.0000000000E+00 rprim 5.0000000000E-01 8.6600000000E-01 0.0000000000E+00 -5.0000000000E-01 8.6600000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 8 strten -1.2725509198E-05 7.8790043644E-06 -2.1196873661E-07 2.1650988823E-07 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 toldff 5.00000000E-04 tolmxf 5.00000000E-04 typat 1 1 1 1 1 1 1 1 3 2 3 useylm 1 wtk 0.02778 0.11111 0.11111 0.05556 0.05556 0.11111 0.11111 0.11111 0.05556 0.05556 0.11111 0.05556 0.02778 xangst 4.4816046263E-16 2.2462912242E+00 -6.0015970714E-01 -1.3212385508E-15 4.5953758022E+00 -5.9953225028E-01 2.0129082636E+00 5.7109058767E+00 1.1175306189E-01 1.9609507633E+00 8.0617144091E+00 8.4857942989E-02 -2.0129082636E+00 5.7109058767E+00 1.1175306189E-01 -1.9609507633E+00 8.0617144091E+00 8.4857942989E-02 1.7893970256E-16 9.1352857752E+00 -4.5193556034E-01 1.6644240786E-15 1.1205887100E+01 5.2515784749E-01 -1.1335229449E+00 5.5231494158E+00 1.7519459517E+00 2.5239005618E-15 5.1537333431E+00 1.2447108175E+00 1.1335229449E+00 5.5231494158E+00 1.7519459517E+00 xcart 8.4690053796E-16 4.2448752284E+00 -1.1341374825E+00 -2.4967790172E-15 8.6840017438E+00 -1.1329517609E+00 3.8038453488E+00 1.0792048078E+01 2.1118268148E-01 3.7056599028E+00 1.5234432395E+01 1.6035827245E-01 -3.8038453488E+00 1.0792048078E+01 2.1118268148E-01 -3.7056599028E+00 1.5234432395E+01 1.6035827245E-01 3.3814703215E-16 1.7263188261E+01 -8.5403443875E-01 3.1453056776E-15 2.1176057695E+01 9.9240450830E-01 -2.1420479313E+00 1.0437239787E+01 3.3106980482E+00 4.7694808484E-15 9.7391445803E+00 2.3521625596E+00 2.1420479313E+00 1.0437239787E+01 3.3106980482E+00 xred 1.6626677956E-01 1.6626677956E-01 -3.7366540326E-02 3.4014215399E-01 3.4014215399E-01 -3.7327474238E-02 6.8076626998E-01 1.6465743846E-01 6.9578567903E-03 8.4810830809E-01 3.4532135775E-01 5.2833399360E-03 1.6465743846E-01 6.8076626998E-01 6.9578567903E-03 3.4532135775E-01 8.4810830809E-01 5.2833399360E-03 6.7617881860E-01 6.7617881860E-01 -2.8137957512E-02 8.2944132094E-01 8.2944132094E-01 3.2696849943E-02 2.6349702700E-01 5.5413183297E-01 1.0907789755E-01 3.8147086025E-01 3.8147086025E-01 7.7496933569E-02 5.5413183297E-01 2.6349702700E-01 1.0907789755E-01 znucl 14.00000 6.00000 8.00000 ================================================================================ - 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] 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/about/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2016 - - [3] 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/about/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 - - [4] A brief introduction to the ABINIT software package. - Z. Kristallogr. 220, 558-562 (2005). - X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, - M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, - L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. - Comment : the second generic paper describing the ABINIT project. Note that this paper - should be cited especially if you are using the GW part of ABINIT, as several authors - of this part are not in the list of authors of the first or third paper. - The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf. - Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, - the licence allows the authors to put it on the Web). - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2005 - - And optionally: - - [5] First-principles computation of material properties : the ABINIT software project. - X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, - M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. - Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 - Comment : the original paper describing the ABINIT project. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2002 - - Proc. 0 individual time (sec): cpu= 15204.8 wall= 1989.9 ================================================================================ Calculation completed. .Delivered 43 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 15204.8 wall= 1989.9