.Version 8.10.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu7.3 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 : Wed 10 Jun 2020. - ( at 16h49 ) - input file -> tudet_1.in - output file -> tudet_1.out - root for input files -> tudet_1i - root for output files -> tudet_1o - inpspheads : Reading pseudopotential header in XML form from Mn.LDA_PW-JTH.xml - inpspheads : Reading pseudopotential header in XML form from Ba.LDA_PW-JTH.xml - inpspheads : Reading pseudopotential header in XML form from F.LDA_PW-JTH.xml Symmetries : space group Cm c 2_1 (# 36); Bravais oC (1-face-center ortho.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 40 mpssoang = 3 mqgrid = 3001 natom = 12 nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2 nsym = 4 n1xccc = 1 ntypat = 3 occopt = 4 xclevel = 1 - mband = 80 mffmem = 1 mkmem = 8 mpw = 1404 nfft = 48000 nkpt = 8 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 54 nfftf = 131220 ================================================================================ P This job should need less than 83.837 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 27.424 Mbytes ; DEN or POT disk file : 2.004 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 5.49380500E+01 1.37327000E+02 1.89984032E+01 ecut 8.00000000E+00 Hartree - fftalg 312 istwfk 0 0 0 0 0 0 0 9 ixc -1012 kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 -1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 -1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 2.39296020E+01 lpawu 2 -1 -1 P mkmem 8 natom 12 nband 80 ngfft 40 40 30 ngfftdg 54 54 45 nkpt 8 nspden 2 nsppol 2 nstep 15 nsym 4 ntypat 3 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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Hartree pawovlp -1.0000000000E+00 prteig 0 rprim 3.9882670035E+00 -1.4274046345E+01 0.0000000000E+00 3.9882670035E+00 1.4274046345E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1334577345E+01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 36 spinat 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 tolvrs 1.00000000E-11 tsmear 1.83746627E-03 Hartree typat 1 1 2 2 3 3 3 3 3 3 3 3 usepawu 1 useylm 1 wtk 0.14815 0.29630 0.14815 0.07407 0.07407 0.14815 0.07407 0.03704 xangst 2.4770094300E+00 -1.3571254261E-16 1.9439518000E+00 1.7439905700E+00 -2.3289064217E-16 4.9429518000E+00 1.4872693500E+00 -7.2925370442E-17 2.1682770000E+00 2.7337306500E+00 7.2925370442E-17 5.1672770000E+00 1.2029850000E-01 4.0653274622E-17 0.0000000000E+00 4.1007015000E+00 -8.8011655580E-16 2.9990000000E+00 7.0659540000E-01 -4.8089492895E-17 3.5664108000E+00 3.5144046000E+00 1.2230989351E-15 5.6741080000E-01 8.3702430000E-01 4.7183275360E-17 7.4255240000E-01 3.3839757000E+00 -1.1207921254E-15 3.7415524000E+00 2.4367833000E+00 -8.2112970770E-17 1.8719758000E+00 1.7842167000E+00 6.0281704368E-16 4.8709758000E+00 xcart 4.6808694513E+00 -2.5645953834E-16 3.6735365175E+00 3.2956645556E+00 -4.4009953261E-16 9.3408251901E+00 2.8105317573E+00 -1.3780897828E-16 4.0974497102E+00 5.1660022496E+00 1.3780897828E-16 9.7647383828E+00 2.2733121920E-01 7.6823555441E-17 0.0000000000E+00 7.7492027877E+00 -1.6631792555E-15 5.6672886725E+00 1.3352717928E+00 -9.0875971441E-17 6.7395396894E+00 6.6412622142E+00 2.3113220207E-15 1.0722510168E+00 1.5817466936E+00 8.9163468482E-17 1.4032206753E+00 6.3947873133E+00 -2.1179901690E-15 7.0705093478E+00 4.6048530822E+00 -1.5517102671E-16 3.5375215894E+00 3.3716809247E+00 1.1391591208E-15 9.2048102619E+00 xred 5.8683000000E-01 5.8683000000E-01 3.2410000000E-01 4.1317000000E-01 4.1317000000E-01 8.2410000000E-01 3.5235000000E-01 3.5235000000E-01 3.6150000000E-01 6.4765000000E-01 6.4765000000E-01 8.6150000000E-01 2.8500000000E-02 2.8500000000E-02 0.0000000000E+00 9.7150000000E-01 9.7150000000E-01 5.0000000000E-01 1.6740000000E-01 1.6740000000E-01 5.9460000000E-01 8.3260000000E-01 8.3260000000E-01 9.4600000000E-02 1.9830000000E-01 1.9830000000E-01 1.2380000000E-01 8.0170000000E-01 8.0170000000E-01 6.2380000000E-01 5.7730000000E-01 5.7730000000E-01 3.1210000000E-01 4.2270000000E-01 4.2270000000E-01 8.1210000000E-01 znucl 25.00000 56.00000 9.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 1 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.9882670-14.2740463 0.0000000 G(1)= 0.1253677 -0.0350286 0.0000000 R(2)= 3.9882670 14.2740463 0.0000000 G(2)= 0.1253677 0.0350286 0.0000000 R(3)= 0.0000000 0.0000000 11.3345773 G(3)= 0.0000000 0.0000000 0.0882256 Unit cell volume ucvol= 1.2905257E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.48778540E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 30 ecut(hartree)= 8.000 => boxcut(ratio)= 2.07877 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 45 ecut(hartree)= 16.000 => boxcut(ratio)= 2.02352 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is Mn.LDA_PW-JTH.xml - pspatm: opening atomic psp file Mn.LDA_PW-JTH.xml - pspatm : Reading pseudopotential header in XML form from Mn.LDA_PW-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.11191681 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.25326E-03 BB= 0.63316E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.80270168 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 1782 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 Ba.LDA_PW-JTH.xml - pspatm: opening atomic psp file Ba.LDA_PW-JTH.xml - pspatm : Reading pseudopotential header in XML form from Ba.LDA_PW-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.31518568 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.15658E-03 BB= 0.87685E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 2.01210979 mmax= 1500 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 1341 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 F.LDA_PW-JTH.xml - pspatm: opening atomic psp file F.LDA_PW-JTH.xml - pspatm : Reading pseudopotential header in XML form from F.LDA_PW-JTH.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.40288605 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.65105E-03 BB= 0.58595E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.20455331 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 1764 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 2.35907995E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1393.481 1393.461 ****************************************** LDA+U Method used: FLL ****************************************** ================================================================================ iter Etot(hartree) deltaE(h) residm nres2 magn ETOT 1 730.95265188986 7.31E+02 2.00E+01 3.20E+02 0.401 ETOT 2 726.53741049835 -4.42E+00 1.22E-02 1.48E+02 0.138 ETOT 3 727.31718623425 7.80E-01 8.80E-02 1.61E+01 0.482 ETOT 4 727.42011316727 1.03E-01 4.23E-03 1.46E+00 1.056 ETOT 5 727.42772733634 7.61E-03 1.11E-03 2.53E-01 1.079 ETOT 6 727.42893613899 1.21E-03 2.14E-03 7.05E-02 1.109 ETOT 7 727.43045025788 1.51E-03 7.02E-04 4.22E-02 1.109 ETOT 8 727.43157830192 1.13E-03 2.30E-04 2.64E-02 1.107 ETOT 9 727.43323757628 1.66E-03 1.49E-04 1.33E-02 1.097 ETOT 10 727.43459988175 1.36E-03 4.59E-04 6.90E-03 1.061 ETOT 11 727.43527647648 6.77E-04 1.83E-04 3.76E-03 1.014 ETOT 12 727.43556165703 2.85E-04 2.10E-04 2.84E-03 0.942 ETOT 13 727.43555717703 -4.48E-06 1.17E-04 3.67E-03 0.999 ETOT 14 727.43562007875 6.29E-05 5.79E-05 3.49E-03 0.774 ETOT 15 727.43571411699 9.40E-05 6.43E-05 2.54E-03 1.007 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.36330368E-01 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.66815284E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.99935865E-01 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 15 was not enough SCF cycles to converge; density residual= 2.539E-03 exceeds tolvrs= 1.000E-11 Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Note: Diff(up-dn) is a rough approximation of local magnetic moment Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.11192 10.828240 10.727561 21.555802 0.100679 2 2.11192 10.841312 10.740848 21.582161 0.100464 3 2.31519 10.289162 10.128214 20.417376 0.160949 4 2.31519 10.242036 10.081206 20.323243 0.160830 5 1.40289 3.510808 3.495980 7.006787 0.014828 6 1.40289 3.519811 3.504829 7.024640 0.014983 7 1.40289 3.369544 3.355092 6.724636 0.014452 8 1.40289 3.359222 3.344819 6.704040 0.014403 9 1.40289 3.328918 3.304819 6.633738 0.024099 10 1.40289 3.346289 3.322139 6.668428 0.024150 11 1.40289 8.027785 8.005253 16.033038 0.022532 12 1.40289 7.992959 7.970421 15.963380 0.022537 --------------------------------------------------------------------- Sum: 78.656087 77.981181 156.637269 0.674906 Total magnetization (from the atomic spheres): 0.674906 Total magnetization (exact up - dn): 1.007396 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 22.104785207908922 Compensation charge over fine fft grid = 22.104505425052110 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Spin component 1 -2.98978 0.48727 0.00000 0.11363 0.19921 0.00000 -0.09159 -0.15840 0.00000 0.00000 0.00098 0.00249 ... 0.48727 0.02536 0.00000 -0.02664 -0.04739 0.00000 0.01025 0.01411 0.00000 0.00000 0.00003 -0.00016 ... 0.00000 0.00000 -2.66514 0.00000 0.00000 1.20808 0.00000 0.00000 0.15570 0.08581 0.00000 0.00000 ... 0.11363 -0.02664 0.00000 -2.67881 0.00130 0.00000 1.21859 -0.00096 0.00000 0.00000 0.10027 0.15310 ... 0.19921 -0.04739 0.00000 0.00130 -2.69343 0.00000 -0.00096 1.23001 0.00000 0.00000 -0.09035 0.08749 ... 0.00000 0.00000 1.20808 0.00000 0.00000 0.87309 0.00000 0.00000 -0.08159 -0.04784 0.00000 0.00000 ... -0.09159 0.01025 0.00000 1.21859 -0.00096 0.00000 0.87157 -0.00073 0.00000 0.00000 -0.05558 -0.08066 ... -0.15840 0.01411 0.00000 -0.00096 1.23001 0.00000 -0.00073 0.87303 0.00000 0.00000 0.04685 -0.04879 ... 0.00000 0.00000 0.15570 0.00000 0.00000 -0.08159 0.00000 0.00000 -1.37862 0.00178 0.00000 0.00000 ... 0.00000 0.00000 0.08581 0.00000 0.00000 -0.04784 0.00000 0.00000 0.00178 -1.36484 0.00000 0.00000 ... 0.00098 0.00003 0.00000 0.10027 -0.09035 0.00000 -0.05558 0.04685 0.00000 0.00000 -1.37677 0.00082 ... 0.00249 -0.00016 0.00000 0.15310 0.08749 0.00000 -0.08066 -0.04879 0.00000 0.00000 0.00082 -1.38960 ... ... only 12 components have been written... Atom # 1 - Spin component 2 -2.98904 0.48710 0.00000 0.11373 0.19938 0.00000 -0.09167 -0.15856 0.00000 0.00000 0.00100 0.00263 ... 0.48710 0.02539 0.00000 -0.02666 -0.04744 0.00000 0.01027 0.01413 0.00000 0.00000 0.00002 -0.00018 ... 0.00000 0.00000 -2.66426 0.00000 0.00000 1.20726 0.00000 0.00000 0.15589 0.08597 0.00000 0.00000 ... 0.11373 -0.02666 0.00000 -2.67812 0.00143 0.00000 1.21798 -0.00106 0.00000 0.00000 0.10025 0.15320 ... 0.19938 -0.04744 0.00000 0.00143 -2.69300 0.00000 -0.00106 1.22962 0.00000 0.00000 -0.09042 0.08754 ... 0.00000 0.00000 1.20726 0.00000 0.00000 0.87354 0.00000 0.00000 -0.08178 -0.04798 0.00000 0.00000 ... -0.09167 0.01027 0.00000 1.21798 -0.00106 0.00000 0.87193 -0.00066 0.00000 0.00000 -0.05556 -0.08076 ... -0.15856 0.01413 0.00000 -0.00106 1.22962 0.00000 -0.00066 0.87326 0.00000 0.00000 0.04692 -0.04883 ... 0.00000 0.00000 0.15589 0.00000 0.00000 -0.08178 0.00000 0.00000 -1.37812 0.00194 0.00000 0.00000 ... 0.00000 0.00000 0.08597 0.00000 0.00000 -0.04798 0.00000 0.00000 0.00194 -1.36410 0.00000 0.00000 ... 0.00100 0.00002 0.00000 0.10025 -0.09042 0.00000 -0.05556 0.04692 0.00000 0.00000 -1.37637 0.00080 ... 0.00263 -0.00018 0.00000 0.15320 0.08754 0.00000 -0.08076 -0.04883 0.00000 0.00000 0.00080 -1.38925 ... ... only 12 components have been written... Atom # 12 - Spin component 1 0.57132 -0.95375 0.00000 -0.01239 -0.02781 0.00000 0.03950 0.08958 -0.95375 1.74072 0.00000 0.01912 0.04204 0.00000 -0.05977 -0.13243 0.00000 0.00000 -1.60293 0.00000 0.00000 3.83525 0.00000 0.00000 -0.01239 0.01912 0.00000 -1.60468 -0.00303 0.00000 3.83988 0.00791 -0.02781 0.04204 0.00000 -0.00303 -1.60991 0.00000 0.00791 3.85351 0.00000 0.00000 3.83525 0.00000 0.00000 -8.30816 0.00000 0.00000 0.03950 -0.05977 0.00000 3.83988 0.00791 0.00000 -8.31979 -0.01963 0.08958 -0.13243 0.00000 0.00791 3.85351 0.00000 -0.01963 -8.35335 Atom # 12 - Spin component 2 0.57135 -0.95380 0.00000 -0.01239 -0.02781 0.00000 0.03950 0.08959 -0.95380 1.74081 0.00000 0.01912 0.04204 0.00000 -0.05977 -0.13244 0.00000 0.00000 -1.60285 0.00000 0.00000 3.83503 0.00000 0.00000 -0.01239 0.01912 0.00000 -1.60465 -0.00303 0.00000 3.83979 0.00792 -0.02781 0.04204 0.00000 -0.00303 -1.60988 0.00000 0.00792 3.85342 0.00000 0.00000 3.83503 0.00000 0.00000 -8.30758 0.00000 0.00000 0.03950 -0.05977 0.00000 3.83979 0.00792 0.00000 -8.31955 -0.01964 0.08959 -0.13244 0.00000 0.00792 3.85342 0.00000 -0.01964 -8.35309 Augmentation waves occupancies Rhoij: Atom # 1 - Spin component 1 1.08817 0.19929 0.00000 -0.00189 -0.11152 0.00000 0.01089 -0.07143 0.00000 0.00000 -0.04666 -0.04196 ... 0.19929 4.15209 0.00000 0.00842 -0.39539 0.00000 -0.04109 -0.27611 0.00000 0.00000 -0.12909 -0.12160 ... 0.00000 0.00000 0.92379 0.00000 0.00000 0.01384 0.00000 0.00000 -0.02103 0.03000 0.00000 0.00000 ... -0.00189 0.00842 0.00000 0.93698 -0.02224 0.00000 0.01948 -0.01498 0.00000 0.00000 0.02253 -0.03322 ... -0.11152 -0.39539 0.00000 -0.02224 1.04282 0.00000 -0.01763 0.09765 0.00000 0.00000 0.07162 0.08489 ... 0.00000 0.00000 0.01384 0.00000 0.00000 0.12013 0.00000 0.00000 -0.06652 0.00332 0.00000 0.00000 ... 0.01089 -0.04109 0.00000 0.01948 -0.01763 0.00000 0.11053 0.00558 0.00000 0.00000 -0.00027 -0.08133 ... -0.07143 -0.27611 0.00000 -0.01498 0.09765 0.00000 0.00558 0.12740 0.00000 0.00000 0.06565 0.02869 ... 0.00000 0.00000 -0.02103 0.00000 0.00000 -0.06652 0.00000 0.00000 1.18653 -0.02213 0.00000 0.00000 ... 0.00000 0.00000 0.03000 0.00000 0.00000 0.00332 0.00000 0.00000 -0.02213 1.09255 0.00000 0.00000 ... -0.04666 -0.12909 0.00000 0.02253 0.07162 0.00000 -0.00027 0.06565 0.00000 0.00000 1.14915 0.00493 ... -0.04196 -0.12160 0.00000 -0.03322 0.08489 0.00000 -0.08133 0.02869 0.00000 0.00000 0.00493 1.21005 ... ... only 12 components have been written... Atom # 1 - Spin component 2 1.08819 0.19952 0.00000 -0.00188 -0.11151 0.00000 0.01094 -0.07149 0.00000 0.00000 -0.04669 -0.04194 ... 0.19952 4.15298 0.00000 0.00857 -0.39552 0.00000 -0.04067 -0.27822 0.00000 0.00000 -0.12958 -0.12151 ... 0.00000 0.00000 0.92373 0.00000 0.00000 0.01351 0.00000 0.00000 -0.02099 0.03025 0.00000 0.00000 ... -0.00188 0.00857 0.00000 0.93698 -0.02223 0.00000 0.01948 -0.01497 0.00000 0.00000 0.02253 -0.03320 ... -0.11151 -0.39552 0.00000 -0.02223 1.04280 0.00000 -0.01758 0.09754 0.00000 0.00000 0.07160 0.08491 ... 0.00000 0.00000 0.01351 0.00000 0.00000 0.10766 0.00000 0.00000 -0.06848 0.00239 0.00000 0.00000 ... 0.01094 -0.04067 0.00000 0.01948 -0.01758 0.00000 0.10991 0.00536 0.00000 0.00000 0.00020 -0.08166 ... -0.07149 -0.27822 0.00000 -0.01497 0.09754 0.00000 0.00536 0.12588 0.00000 0.00000 0.06580 0.02866 ... 0.00000 0.00000 -0.02099 0.00000 0.00000 -0.06848 0.00000 0.00000 1.18566 -0.02281 0.00000 0.00000 ... 0.00000 0.00000 0.03025 0.00000 0.00000 0.00239 0.00000 0.00000 -0.02281 1.09014 0.00000 0.00000 ... -0.04669 -0.12958 0.00000 0.02253 0.07160 0.00000 0.00020 0.06580 0.00000 0.00000 1.14852 0.00511 ... -0.04194 -0.12151 0.00000 -0.03320 0.08491 0.00000 -0.08166 0.02866 0.00000 0.00000 0.00511 1.20970 ... ... only 12 components have been written... Atom # 12 - Spin component 1 0.86120 0.19423 0.00000 0.03049 0.24945 0.00000 0.00218 0.06418 0.19423 0.11180 0.00000 0.03698 0.08895 0.00000 -0.00390 0.02734 0.00000 0.00000 0.96910 0.00000 0.00000 0.13239 0.00000 0.00000 0.03049 0.03698 0.00000 0.98187 0.06072 0.00000 0.13548 0.00911 0.24945 0.08895 0.00000 0.06072 1.23294 0.00000 0.00993 0.19100 0.00000 0.00000 0.13239 0.00000 0.00000 0.03359 0.00000 0.00000 0.00218 -0.00390 0.00000 0.13548 0.00993 0.00000 0.03205 -0.00042 0.06418 0.02734 0.00000 0.00911 0.19100 0.00000 -0.00042 0.04280 Atom # 12 - Spin component 2 0.86138 0.19435 0.00000 0.03086 0.24964 0.00000 0.00239 0.06428 0.19435 0.11187 0.00000 0.03723 0.08913 0.00000 -0.00377 0.02743 0.00000 0.00000 0.96094 0.00000 0.00000 0.12811 0.00000 0.00000 0.03086 0.03723 0.00000 0.98119 0.06065 0.00000 0.13513 0.00908 0.24964 0.08913 0.00000 0.06065 1.23186 0.00000 0.00993 0.19044 0.00000 0.00000 0.12811 0.00000 0.00000 0.03134 0.00000 0.00000 0.00239 -0.00377 0.00000 0.13513 0.00993 0.00000 0.03188 -0.00042 0.06428 0.02743 0.00000 0.00908 0.19044 0.00000 -0.00042 0.04251 "PAW+U" part of augmentation waves occupancies Rhoij: Atom # 1 - L=2 ONLY - Spin component 1 1.18653 -0.02213 0.00000 0.00000 0.00000 -0.05212 -0.01150 0.00000 0.00000 0.00000 -0.02213 1.09255 0.00000 0.00000 0.00000 -0.01128 -0.12091 0.00000 0.00000 0.00000 0.00000 0.00000 1.14915 0.00493 -0.10108 0.00000 0.00000 -0.09499 -0.01374 -0.04801 0.00000 0.00000 0.00493 1.21005 -0.06130 0.00000 0.00000 -0.01697 -0.03764 -0.01284 0.00000 0.00000 -0.10108 -0.06130 1.27084 0.00000 0.00000 -0.04654 -0.01639 -0.05353 -0.05212 -0.01128 0.00000 0.00000 0.00000 0.16532 -0.00042 0.00000 0.00000 0.00000 -0.01150 -0.12091 0.00000 0.00000 0.00000 -0.00042 0.12964 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09499 -0.01697 -0.04654 0.00000 0.00000 0.11724 -0.04239 -0.00798 0.00000 0.00000 -0.01374 -0.03764 -0.01639 0.00000 0.00000 -0.04239 0.18600 0.00271 0.00000 0.00000 -0.04801 -0.01284 -0.05353 0.00000 0.00000 -0.00798 0.00271 0.11219 Atom # 1 - L=2 ONLY - Spin component 2 1.18566 -0.02281 0.00000 0.00000 0.00000 -0.05472 -0.01469 0.00000 0.00000 0.00000 -0.02281 1.09014 0.00000 0.00000 0.00000 -0.01470 -0.12981 0.00000 0.00000 0.00000 0.00000 0.00000 1.14852 0.00511 -0.10125 0.00000 0.00000 -0.09678 -0.01303 -0.04834 0.00000 0.00000 0.00511 1.20970 -0.06132 0.00000 0.00000 -0.01626 -0.03852 -0.01292 0.00000 0.00000 -0.10125 -0.06132 1.27035 0.00000 0.00000 -0.04692 -0.01647 -0.05432 -0.05472 -0.01470 0.00000 0.00000 0.00000 0.15576 -0.01569 0.00000 0.00000 0.00000 -0.01469 -0.12981 0.00000 0.00000 0.00000 -0.01569 0.09431 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09678 -0.01626 -0.04692 0.00000 0.00000 0.11140 -0.03972 -0.00883 0.00000 0.00000 -0.01303 -0.03852 -0.01647 0.00000 0.00000 -0.03972 0.18332 0.00237 0.00000 0.00000 -0.04834 -0.01292 -0.05432 0.00000 0.00000 -0.00883 0.00237 0.11093 Atom # 2 - L=2 ONLY - Spin component 1 1.18653 0.02213 0.00000 0.00000 0.00000 -0.05212 0.01150 0.00000 0.00000 0.00000 0.02213 1.09255 0.00000 0.00000 0.00000 0.01128 -0.12091 0.00000 0.00000 0.00000 0.00000 0.00000 1.14915 -0.00493 -0.10108 0.00000 0.00000 -0.09499 0.01374 -0.04801 0.00000 0.00000 -0.00493 1.21005 0.06130 0.00000 0.00000 0.01697 -0.03764 0.01284 0.00000 0.00000 -0.10108 0.06130 1.27084 0.00000 0.00000 -0.04654 0.01639 -0.05353 -0.05212 0.01128 0.00000 0.00000 0.00000 0.16532 0.00042 0.00000 0.00000 0.00000 0.01150 -0.12091 0.00000 0.00000 0.00000 0.00042 0.12964 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09499 0.01697 -0.04654 0.00000 0.00000 0.11724 0.04239 -0.00798 0.00000 0.00000 0.01374 -0.03764 0.01639 0.00000 0.00000 0.04239 0.18600 -0.00271 0.00000 0.00000 -0.04801 0.01284 -0.05353 0.00000 0.00000 -0.00798 -0.00271 0.11219 Atom # 2 - L=2 ONLY - Spin component 2 1.18566 0.02281 0.00000 0.00000 0.00000 -0.05472 0.01469 0.00000 0.00000 0.00000 0.02281 1.09014 0.00000 0.00000 0.00000 0.01470 -0.12981 0.00000 0.00000 0.00000 0.00000 0.00000 1.14852 -0.00511 -0.10125 0.00000 0.00000 -0.09678 0.01303 -0.04834 0.00000 0.00000 -0.00511 1.20970 0.06132 0.00000 0.00000 0.01626 -0.03852 0.01292 0.00000 0.00000 -0.10125 0.06132 1.27035 0.00000 0.00000 -0.04692 0.01647 -0.05432 -0.05472 0.01470 0.00000 0.00000 0.00000 0.15576 0.01569 0.00000 0.00000 0.00000 0.01469 -0.12981 0.00000 0.00000 0.00000 0.01569 0.09431 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09678 0.01626 -0.04692 0.00000 0.00000 0.11140 0.03972 -0.00883 0.00000 0.00000 0.01303 -0.03852 0.01647 0.00000 0.00000 0.03972 0.18332 -0.00237 0.00000 0.00000 -0.04834 0.01292 -0.05432 0.00000 0.00000 -0.00883 -0.00237 0.11093 ---------- LDA+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 Atom 1. Occ. for lpawu and for spin 1 = 5.64580 Atom 1. Occ. for lpawu and for spin 2 = 5.61051 => On atom 1, local Mag. for lpawu is -0.035291 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 1.13949 -0.01294 0.00000 0.00000 0.00000 -0.01294 1.07091 0.00000 0.00000 0.00000 0.00000 0.00000 1.09603 -0.01821 -0.06590 0.00000 0.00000 -0.01821 1.16648 -0.04186 0.00000 0.00000 -0.06590 -0.04186 1.17290 Occupation matrix for spin 2 1.13329 -0.02271 0.00000 0.00000 0.00000 -0.02271 1.04825 0.00000 0.00000 0.00000 0.00000 0.00000 1.09226 -0.01651 -0.06646 0.00000 0.00000 -0.01651 1.16473 -0.04207 0.00000 0.00000 -0.06646 -0.04207 1.17199 ====== For Atom 2, occupations for correlated orbitals. lpawu = 2 Atom 2. Occ. for lpawu and for spin 1 = 5.64580 Atom 2. Occ. for lpawu and for spin 2 = 5.61051 => On atom 2, local Mag. for lpawu is -0.035291 == Occupation matrix for correlated orbitals: Occupation matrix for spin 1 1.13949 0.01294 0.00000 0.00000 0.00000 0.01294 1.07091 0.00000 0.00000 0.00000 0.00000 0.00000 1.09603 0.01821 -0.06590 0.00000 0.00000 0.01821 1.16648 0.04186 0.00000 0.00000 -0.06590 0.04186 1.17290 Occupation matrix for spin 2 1.13329 0.02271 0.00000 0.00000 0.00000 0.02271 1.04825 0.00000 0.00000 0.00000 0.00000 0.00000 1.09226 0.01651 -0.06646 0.00000 0.00000 0.01651 1.16473 0.04207 0.00000 0.00000 -0.06646 0.04207 1.17199 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 21.073E-08; max= 64.270E-06 reduced coordinates (array xred) for 12 atoms 0.586830000000 0.586830000000 0.324100000000 0.413170000000 0.413170000000 0.824100000000 0.352350000000 0.352350000000 0.361500000000 0.647650000000 0.647650000000 0.861500000000 0.028500000000 0.028500000000 0.000000000000 0.971500000000 0.971500000000 0.500000000000 0.167400000000 0.167400000000 0.594600000000 0.832600000000 0.832600000000 0.094600000000 0.198300000000 0.198300000000 0.123800000000 0.801700000000 0.801700000000 0.623800000000 0.577300000000 0.577300000000 0.312100000000 0.422700000000 0.422700000000 0.812100000000 rms dE/dt= 1.4771E+04; max dE/dt= 4.2732E+04; dE/dt below (all hartree) 1 -8470.670027167078 -8470.670027167078 -42642.562298094846 2 8470.670027167078 8470.670027167078 -42642.562298094846 3 127.659209490782 127.659209490782 -98.275812243203 4 -127.659209490782 -127.659209490782 -98.275812243203 5 -1.943131973606 -1.943131973606 18.059336884679 6 1.943131973606 1.943131973606 18.059336884679 7 -2.181697247039 -2.181697247039 -15.518310264325 8 2.181697247039 2.181697247039 -15.518310264325 9 -1.309456890281 -1.309456890281 -1.813715401290 10 1.309456890281 1.309456890281 -1.813715401290 11 8347.679726492919 8347.679726492919 42731.888504959279 12 -8347.679726492919 -8347.679726492919 42731.888504959279 cartesian coordinates (angstrom) at end: 1 2.47700943000000 -0.00000000000000 1.94395180000000 2 1.74399057000000 -0.00000000000000 4.94295180000000 3 1.48726935000000 -0.00000000000000 2.16827700000000 4 2.73373065000000 0.00000000000000 5.16727700000000 5 0.12029850000000 0.00000000000000 0.00000000000000 6 4.10070150000000 -0.00000000000000 2.99900000000000 7 0.70659540000000 -0.00000000000000 3.56641080000000 8 3.51440460000000 0.00000000000000 0.56741080000000 9 0.83702430000000 0.00000000000000 0.74255240000000 10 3.38397570000000 -0.00000000000000 3.74155240000000 11 2.43678330000000 -0.00000000000000 1.87197580000000 12 1.78421670000000 0.00000000000000 4.87097580000000 cartesian forces (hartree/bohr) at end: 1 2123.89742708517133 -0.00000000000002 3762.04516654202553 2 -2123.89742708517133 0.00000000000002 3762.04516654202553 3 -32.00869184038750 0.00000000000000 8.54954066069256 4 32.00869184038750 -0.00000000000000 8.54954066069256 5 0.48721210789615 -0.00000000000000 -1.71419883187066 6 -0.48721210789615 -0.00000000000000 -1.71419883187066 7 0.54702888376048 -0.00000000000000 1.24820956915138 8 -0.54702888376048 0.00000000000000 1.24820956915138 9 0.32832728830499 -0.00000000000000 0.03911332799129 10 -0.32832728830499 0.00000000000000 0.03911332799129 11 -2093.05939628943770 -0.00000000000000 -3770.16783126798919 12 2093.05939628943770 0.00000000000000 -3770.16783126798919 frms,max,avg= 1.4387512E+03 3.7701678E+03 0.000E+00 0.000E+00 1.209E-01 h/b cartesian forces (eV/Angstrom) at end: 1 109215.18770937694353 -0.00000000000103 193452.12428592721699 2 -109215.18770937694353 0.00000000000103 193452.12428592721699 3 -1645.95297451685042 0.00000000000000 439.63502011862681 4 1645.95297451685042 -0.00000000000000 439.63502011862681 5 25.05345180025262 -0.00000000000000 -88.14764065649078 6 -25.05345180025262 -0.00000000000000 -88.14764065649078 7 28.12935382870328 -0.00000000000000 64.18551134204169 8 -28.12935382870328 0.00000000000000 64.18551134204171 9 16.88326656695082 -0.00000000000000 2.01128802362646 10 -16.88326656695082 0.00000000000000 2.01128802362646 11 -107629.43254107495886 -0.00000000000011 -193869.80846475495491 12 107629.43254107495886 0.00000000000011 -193869.80846475495491 frms,max,avg= 7.3983555E+04 1.9386981E+05 0.000E+00 0.000E+00 6.217E+00 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms Fermi (or HOMO) energy (hartree) = 0.21133 Average Vxc (hartree)= -0.29290 Magnetization (Bohr magneton)= 1.00740712E+00 Total spin up = 5.35037036E+01 Total spin down = 5.24962964E+01 Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP: kpt# 1, nband= 80, wtk= 0.14815, kpt= 0.1667 0.1667 0.1667 (reduced coord) -5.49271 -5.49185 -4.24318 -4.23978 -4.10874 -4.10550 -4.02652 -4.02328 -1.92219 -1.91768 -1.83275 -1.82765 -1.81351 -1.80931 -1.79049 -1.78188 -1.69143 -1.67922 -1.67694 -1.67472 -1.50569 -1.49472 -1.17812 -1.15576 -0.98159 -0.97134 -0.92306 -0.90783 -0.74983 -0.73812 -0.70501 -0.67541 -0.58455 -0.54214 -0.50784 -0.47401 -0.43457 -0.41461 -0.40292 -0.31846 -0.23750 -0.22026 -0.19555 -0.17518 -0.12475 -0.10314 0.03295 0.08710 0.11612 0.14506 0.16178 0.17054 0.17653 0.21083 0.21751 0.24313 0.28546 0.32339 0.32903 0.34347 0.36049 0.36616 0.38311 0.41048 0.41258 0.43797 0.44998 0.45208 0.47895 0.49229 0.50728 0.51206 0.53283 0.55382 0.55911 0.57059 0.57288 0.60483 0.60839 0.63957 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.65622 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN: kpt# 1, nband= 80, wtk= 0.14815, kpt= 0.1667 0.1667 0.1667 (reduced coord) -5.49186 -5.49100 -4.24238 -4.23898 -4.10746 -4.10422 -4.02541 -4.02217 -1.92074 -1.91624 -1.83148 -1.82636 -1.81190 -1.80770 -1.78937 -1.78073 -1.69003 -1.67782 -1.67458 -1.67236 -1.50382 -1.49297 -1.17552 -1.15362 -0.97904 -0.96939 -0.92119 -0.90573 -0.74761 -0.73614 -0.70205 -0.67235 -0.58234 -0.53731 -0.50515 -0.47016 -0.43134 -0.41190 -0.39772 -0.31465 -0.23404 -0.21558 -0.19295 -0.17103 -0.12108 -0.09872 0.03672 0.09399 0.12269 0.14908 0.16980 0.17483 0.18037 0.21452 0.22128 0.25196 0.28864 0.32485 0.33240 0.34601 0.36283 0.36845 0.38593 0.41155 0.41164 0.43797 0.45287 0.45413 0.47988 0.49557 0.50364 0.51502 0.53638 0.55636 0.55902 0.57252 0.57365 0.60552 0.60797 0.64328 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.36890020034609E+02 Hartree energy = 6.72189910201641E+02 XC energy = -4.77188353284762E+01 Ewald energy = 1.54034070154618E+03 PspCore energy = 1.82799922169226E+01 Loc. psp. energy= -1.58807882173749E+03 Spherical terms = -4.48372646499868E+00 >>>>> Internal E= 7.27419240468391E+02 -kT*entropy = -2.03087107329574E-04 >>>>>>>>> Etotal= 7.27419037381284E+02 "Double-counting" decomposition of free energy: Band energy = -1.45661344364958E+02 Ewald energy = 1.54034070154618E+03 PspCore energy = 1.82799922169226E+01 Dble-C XC-energy= -6.57679473106957E+02 Spherical terms = -2.78439590870893E+01 >>>>> Internal E= 7.27435917204102E+02 -kT*entropy = -2.03087107329574E-04 >>>> Etotal (DC)= 7.27435714116994E+02 >Total energy in eV = 1.97940786532538E+04 >Total DC energy in eV = 1.97945324503108E+04 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.36330368E-01 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.66815284E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.99935865E-01 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.0980E+04 GPa] - sigma(1 1)= -9.89517940E+03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.90787429E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.35349217E+04 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 5.49380500E+01 1.37327000E+02 1.89984032E+01 ecut 8.00000000E+00 Hartree etotal 7.2743571412E+02 fcart 2.1238974271E+03 -1.9974743026E-14 3.7620451665E+03 -2.1238974271E+03 1.9976039345E-14 3.7620451665E+03 -3.2008691840E+01 5.7287077990E-17 8.5495406607E+00 3.2008691840E+01 -5.5990759018E-17 8.5495406607E+00 4.8721210790E-01 -4.0938068184E-18 -1.7141988319E+00 -4.8721210790E-01 -2.3877880392E-18 -1.7141988319E+00 5.4702888376E-01 -8.4367850050E-19 1.2482095692E+00 -5.4702888376E-01 2.1399974720E-18 1.2482095692E+00 3.2832728830E-01 -3.1252977857E-19 3.9113327991E-02 -3.2832728830E-01 1.6088487501E-18 3.9113327991E-02 -2.0930593963E+03 -2.0959409950E-15 -3.7701678313E+03 2.0930593963E+03 2.0972373140E-15 -3.7701678313E+03 - fftalg 312 istwfk 0 0 0 0 0 0 0 9 ixc -1012 kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 -1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 -1.66666667E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 2.39296020E+01 lpawu 2 -1 -1 P mkmem 8 natom 12 nband 80 ngfft 40 40 30 ngfftdg 54 54 45 nkpt 8 nspden 2 nsppol 2 nstep 15 nsym 4 ntypat 3 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten -3.3633036835E-01 1.6681528442E-02 -7.9993586505E-01 0.0000000000E+00 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 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 tolvrs 1.00000000E-11 tsmear 1.83746627E-03 Hartree typat 1 1 2 2 3 3 3 3 3 3 3 3 usepawu 1 useylm 1 wtk 0.14815 0.29630 0.14815 0.07407 0.07407 0.14815 0.07407 0.03704 xangst 2.4770094300E+00 -1.3571254261E-16 1.9439518000E+00 1.7439905700E+00 -2.3289064217E-16 4.9429518000E+00 1.4872693500E+00 -7.2925370442E-17 2.1682770000E+00 2.7337306500E+00 7.2925370442E-17 5.1672770000E+00 1.2029850000E-01 4.0653274622E-17 0.0000000000E+00 4.1007015000E+00 -8.8011655580E-16 2.9990000000E+00 7.0659540000E-01 -4.8089492895E-17 3.5664108000E+00 3.5144046000E+00 1.2230989351E-15 5.6741080000E-01 8.3702430000E-01 4.7183275360E-17 7.4255240000E-01 3.3839757000E+00 -1.1207921254E-15 3.7415524000E+00 2.4367833000E+00 -8.2112970770E-17 1.8719758000E+00 1.7842167000E+00 6.0281704368E-16 4.8709758000E+00 xcart 4.6808694513E+00 -2.5645953834E-16 3.6735365175E+00 3.2956645556E+00 -4.4009953261E-16 9.3408251901E+00 2.8105317573E+00 -1.3780897828E-16 4.0974497102E+00 5.1660022496E+00 1.3780897828E-16 9.7647383828E+00 2.2733121920E-01 7.6823555441E-17 0.0000000000E+00 7.7492027877E+00 -1.6631792555E-15 5.6672886725E+00 1.3352717928E+00 -9.0875971441E-17 6.7395396894E+00 6.6412622142E+00 2.3113220207E-15 1.0722510168E+00 1.5817466936E+00 8.9163468482E-17 1.4032206753E+00 6.3947873133E+00 -2.1179901690E-15 7.0705093478E+00 4.6048530822E+00 -1.5517102671E-16 3.5375215894E+00 3.3716809247E+00 1.1391591208E-15 9.2048102619E+00 xred 5.8683000000E-01 5.8683000000E-01 3.2410000000E-01 4.1317000000E-01 4.1317000000E-01 8.2410000000E-01 3.5235000000E-01 3.5235000000E-01 3.6150000000E-01 6.4765000000E-01 6.4765000000E-01 8.6150000000E-01 2.8500000000E-02 2.8500000000E-02 0.0000000000E+00 9.7150000000E-01 9.7150000000E-01 5.0000000000E-01 1.6740000000E-01 1.6740000000E-01 5.9460000000E-01 8.3260000000E-01 8.3260000000E-01 9.4600000000E-02 1.9830000000E-01 1.9830000000E-01 1.2380000000E-01 8.0170000000E-01 8.0170000000E-01 6.2380000000E-01 5.7730000000E-01 5.7730000000E-01 3.1210000000E-01 4.2270000000E-01 4.2270000000E-01 8.1210000000E-01 znucl 25.00000 56.00000 9.00000 ================================================================================ - 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] Gamma and beta cerium: LDA+U calculations of ground-state parameters. - B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008). - Comment : LDA+U calculations, usepawu/=0. Strong suggestion to cite this paper. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#amadon2008a - - [2] 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 - - [3] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment : to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#marques2012 - - [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/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 - - [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/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 - - [6] 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 - - Proc. 0 individual time (sec): cpu= 237.9 wall= 237.9 ================================================================================ Calculation completed. .Delivered 17 WARNINGs and 1 COMMENTs to log file. +Overall time at end (sec) : cpu= 237.9 wall= 237.9