.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h07 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v8_t04/t04.abi - output file -> t04.abo - root for input files -> t04i - root for output files -> t04o DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7 xclevel = 2 - mband = 8 mffmem = 1 mkmem = 29 mpw = 125 nfft = 3375 nkpt = 29 ================================================================================ P This job should need less than 3.022 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.445 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6 lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7 xclevel = 2 - mband = 8 mffmem = 1 mkmem = 400 mpw = 125 nfft = 3375 nkpt = 400 ================================================================================ P This job should need less than 9.186 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 6.106 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00 Bohr amu 2.69815390E+01 ecut 8.00000000E+00 Hartree einterp1 1.00000000E+00 5.00000000E+00 0.00000000E+00 0.00000000E+00 einterp2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 - fftalg 312 getden1 0 getden2 1 getwfk1 0 getwfk2 1 iscf1 7 iscf2 -2 istwfk1 2 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 istwfk2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 outvar_i_n : Printing only first 50 k-points. ixc 11 jdtset 1 2 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 5.00000000E-01 1.25000000E-01 0.00000000E+00 -3.75000000E-01 1.25000000E-01 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 1.25000000E-01 5.00000000E-01 2.50000000E-01 1.25000000E-01 -3.75000000E-01 2.50000000E-01 1.25000000E-01 5.00000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.77192982E-03 0.00000000E+00 8.77192982E-03 1.75438596E-02 0.00000000E+00 1.75438596E-02 2.63157895E-02 0.00000000E+00 2.63157895E-02 3.50877193E-02 0.00000000E+00 3.50877193E-02 4.38596491E-02 0.00000000E+00 4.38596491E-02 5.26315789E-02 0.00000000E+00 5.26315789E-02 6.14035088E-02 0.00000000E+00 6.14035088E-02 7.01754386E-02 0.00000000E+00 7.01754386E-02 7.89473684E-02 0.00000000E+00 7.89473684E-02 8.77192982E-02 0.00000000E+00 8.77192982E-02 9.64912281E-02 0.00000000E+00 9.64912281E-02 1.05263158E-01 0.00000000E+00 1.05263158E-01 1.14035088E-01 0.00000000E+00 1.14035088E-01 1.22807018E-01 0.00000000E+00 1.22807018E-01 1.31578947E-01 0.00000000E+00 1.31578947E-01 1.40350877E-01 0.00000000E+00 1.40350877E-01 1.49122807E-01 0.00000000E+00 1.49122807E-01 1.57894737E-01 0.00000000E+00 1.57894737E-01 1.66666667E-01 0.00000000E+00 1.66666667E-01 1.75438596E-01 0.00000000E+00 1.75438596E-01 1.84210526E-01 0.00000000E+00 1.84210526E-01 1.92982456E-01 0.00000000E+00 1.92982456E-01 2.01754386E-01 0.00000000E+00 2.01754386E-01 2.10526316E-01 0.00000000E+00 2.10526316E-01 2.19298246E-01 0.00000000E+00 2.19298246E-01 2.28070175E-01 0.00000000E+00 2.28070175E-01 2.36842105E-01 0.00000000E+00 2.36842105E-01 2.45614035E-01 0.00000000E+00 2.45614035E-01 2.54385965E-01 0.00000000E+00 2.54385965E-01 2.63157895E-01 0.00000000E+00 2.63157895E-01 2.71929825E-01 0.00000000E+00 2.71929825E-01 2.80701754E-01 0.00000000E+00 2.80701754E-01 2.89473684E-01 0.00000000E+00 2.89473684E-01 2.98245614E-01 0.00000000E+00 2.98245614E-01 3.07017544E-01 0.00000000E+00 3.07017544E-01 3.15789474E-01 0.00000000E+00 3.15789474E-01 3.24561404E-01 0.00000000E+00 3.24561404E-01 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.42105263E-01 0.00000000E+00 3.42105263E-01 3.50877193E-01 0.00000000E+00 3.50877193E-01 3.59649123E-01 0.00000000E+00 3.59649123E-01 3.68421053E-01 0.00000000E+00 3.68421053E-01 3.77192982E-01 0.00000000E+00 3.77192982E-01 3.85964912E-01 0.00000000E+00 3.85964912E-01 3.94736842E-01 0.00000000E+00 3.94736842E-01 4.03508772E-01 0.00000000E+00 4.03508772E-01 4.12280702E-01 0.00000000E+00 4.12280702E-01 4.21052632E-01 0.00000000E+00 4.21052632E-01 4.29824561E-01 0.00000000E+00 4.29824561E-01 outvar_i_n : Printing only first 50 k-points. kptopt1 1 kptopt2 -11 kptrlatt 8 0 0 0 8 0 0 0 8 kptrlen1 4.24264069E+01 kptrlen2 3.00000000E+01 P mkmem1 29 P mkmem2 400 natom 1 nband1 8 nband2 8 nbdbuf1 0 nbdbuf2 2 ndtset 2 ndivsm 20 ngfft 15 15 15 nkpt1 29 nkpt2 400 nstep 70 nsym 48 ntypat 1 occ 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 7 prtebands 2 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tolvrs1 1.00000000E-10 tolvrs2 0.00000000E+00 tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-14 tsmear 4.00000000E-02 Hartree typat 1 wtk1 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172 0.04688 0.04688 0.04688 0.04688 0.04688 0.02344 0.01172 0.04688 0.04688 0.04688 0.02344 0.01172 0.04688 0.02344 0.00586 0.04688 0.09375 0.04688 0.04688 0.09375 0.04688 0.02344 0.01172 wtk2 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 outvars : Printing only first 50 k-points. znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 29, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 125, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333 R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333 R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333 Unit cell volume ucvol= 1.0546875E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 8.000 => boxcut(ratio)= 2.08390 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al-psval.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al-psval.psp8 - Al ONCVPSP r_core= 1.77 1.77 1.71 - 13.00000 3.00000 150709 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 5.28546056 --- l ekb(1:nproj) --> 0 5.190663 0.741808 1 7.659439 0.819933 2 -21.179474 -1.097800 pspatm: atomic psp has been read and splines computed 1.58563817E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 114.029 113.987 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 70, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -3.2702902664911 -3.270E+00 7.593E-02 4.042E-01 ETOT 2 -3.2707973847792 -5.071E-04 9.096E-04 1.153E-02 ETOT 3 -3.2708019710558 -4.586E-06 1.582E-03 1.901E-04 ETOT 4 -3.2708020809856 -1.099E-07 9.996E-05 7.179E-07 ETOT 5 -3.2708020812883 -3.027E-10 1.390E-04 4.283E-09 ETOT 6 -3.2708020812916 -3.324E-12 3.628E-05 2.140E-11 At SCF step 6 vres2 = 2.14E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.99596428E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.99596428E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.99596428E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.7500000, 3.7500000, ] - [ 3.7500000, 0.0000000, 3.7500000, ] - [ 3.7500000, 3.7500000, 0.0000000, ] lattice_lengths: [ 5.30330, 5.30330, 5.30330, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0546875E+02 convergence: {deltae: -3.324E-12, res2: 2.140E-11, residm: 3.628E-05, diffor: null, } etotal : -3.27080208E+00 entropy : 0.00000000E+00 fermie : 2.61695293E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.99596428E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.99596428E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.99596428E-04, ] pressure_GPa: 5.8723E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.89763209 - Writing interpolated bands to file: t04o_DS1_INTERP ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.230E-08; max= 36.278E-06 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.500000000000 7.500000000000 7.500000000000 bohr = 3.968829064425 3.968829064425 3.968829064425 angstroms prteigrs : about to open file t04o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.26170 Average Vxc (hartree)= -0.38234 Eigenvalues (hartree) for nkpt= 29 k points: kpt# 1, nband= 8, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.16114 0.74433 0.74434 0.74434 0.81472 0.81472 0.81474 0.88333 occupation numbers for kpt# 1 2.00000 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. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 8.83337058797639E-01 hartree : 4.14018675758723E-03 xc : -2.05932850517694E+00 Ewald energy : -2.75091724446829E+00 psp_core : 1.50341989301425E-01 local_psp : 1.24363987949302E-01 non_local_psp : 3.85872311014472E-01 internal : -3.26219021582480E+00 '-kT*entropy' : -8.61186546684585E-03 total_energy : -3.27080208129164E+00 total_energy_eV : -8.90030509641139E+01 band_energy : 2.89388445182913E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.99596428E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.99596428E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.99596428E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.8723E+00 GPa] - sigma(1 1)= -5.87232868E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.87232868E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -5.87232868E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 1, nkpt: 400, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 125, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getden/=0, take file _DEN from output of DATASET 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)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333 R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333 R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333 Unit cell volume ucvol= 1.0546875E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 8.000 => boxcut(ratio)= 2.08390 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t04o_DS1_WFK ================================================================================ prteigrs : about to open file t04o_DS2_EIG Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 5.42E-15 1.85E-15 1.82E-15 1.80E-15 9.31E-16 1.02E-15 2.98E-15 1.15E-12 -1.6114E-01 7.4433E-01 7.4434E-01 7.4434E-01 8.1472E-01 8.1472E-01 8.1474E-01 8.8333E-01 Non-SCF case, kpt 2 ( 0.00877 0.00000 0.00877), residuals and eigenvalues= 9.65E-16 1.81E-15 4.84E-15 2.86E-16 6.20E-15 2.72E-15 5.27E-15 5.27E-15 -1.6103E-01 7.4292E-01 7.4293E-01 7.4337E-01 8.1444E-01 8.1630E-01 8.1631E-01 8.8451E-01 Non-SCF case, kpt 3 ( 0.01754 0.00000 0.01754), residuals and eigenvalues= 5.51E-16 5.48E-15 2.04E-15 8.80E-16 3.53E-15 6.25E-15 2.22E-15 2.98E-15 -1.6071E-01 7.3902E-01 7.3903E-01 7.4058E-01 8.1358E-01 8.2069E-01 8.2070E-01 8.8794E-01 Non-SCF case, kpt 4 ( 0.02632 0.00000 0.02632), residuals and eigenvalues= 2.42E-15 7.36E-15 7.37E-15 1.69E-15 9.82E-15 5.71E-15 5.56E-15 3.26E-15 -1.6018E-01 7.3334E-01 7.3334E-01 7.3620E-01 8.1216E-01 8.2721E-01 8.2721E-01 8.9339E-01 Non-SCF case, kpt 5 ( 0.03509 0.00000 0.03509), residuals and eigenvalues= 2.37E-16 4.73E-15 5.66E-15 2.55E-15 3.09E-15 8.93E-15 3.16E-15 7.90E-15 -1.5943E-01 7.2652E-01 7.2653E-01 7.3054E-01 8.1021E-01 8.3518E-01 8.3519E-01 9.0054E-01 Non-SCF case, kpt 6 ( 0.04386 0.00000 0.04386), residuals and eigenvalues= 1.41E-15 1.31E-15 9.00E-16 3.53E-15 4.03E-15 2.40E-15 2.82E-15 7.11E-15 -1.5847E-01 7.1904E-01 7.1904E-01 7.2392E-01 8.0776E-01 8.4415E-01 8.4415E-01 9.0908E-01 Non-SCF case, kpt 7 ( 0.05263 0.00000 0.05263), residuals and eigenvalues= 4.29E-15 2.04E-15 1.08E-15 4.79E-15 1.21E-15 4.93E-15 8.77E-15 4.69E-15 -1.5730E-01 7.1118E-01 7.1118E-01 7.1660E-01 8.0484E-01 8.5381E-01 8.5382E-01 9.1875E-01 Non-SCF case, kpt 8 ( 0.06140 0.00000 0.06140), residuals and eigenvalues= 9.32E-15 1.17E-15 6.49E-15 6.63E-15 7.72E-15 6.06E-15 9.74E-15 1.31E-14 -1.5591E-01 7.0312E-01 7.0313E-01 7.0878E-01 8.0148E-01 8.6399E-01 8.6400E-01 9.2934E-01 Non-SCF case, kpt 9 ( 0.07018 0.00000 0.07018), residuals and eigenvalues= 2.49E-15 8.96E-15 6.21E-15 6.59E-15 4.95E-15 4.09E-15 9.50E-15 9.28E-11 -1.5432E-01 6.9499E-01 6.9499E-01 7.0064E-01 7.9774E-01 8.7457E-01 8.7457E-01 9.3028E-01 Non-SCF case, kpt 10 ( 0.07895 0.00000 0.07895), residuals and eigenvalues= 5.14E-16 7.49E-15 9.95E-16 4.53E-15 1.90E-15 6.80E-15 7.61E-15 3.33E-12 -1.5251E-01 6.8636E-01 6.8636E-01 6.9208E-01 7.9364E-01 8.8523E-01 8.8524E-01 9.1351E-01 Non-SCF case, kpt 11 ( 0.08772 0.00000 0.08772), residuals and eigenvalues= 2.34E-15 7.44E-15 9.62E-16 2.65E-15 9.33E-16 8.97E-15 4.02E-15 2.15E-13 -1.5049E-01 6.7829E-01 6.7829E-01 6.8361E-01 7.8925E-01 8.9635E-01 8.9635E-01 8.9694E-01 Non-SCF case, kpt 12 ( 0.09649 0.00000 0.09649), residuals and eigenvalues= 6.66E-16 4.55E-15 6.63E-15 4.38E-15 6.79E-16 5.75E-15 7.99E-15 4.21E-15 -1.4826E-01 6.7029E-01 6.7029E-01 6.7510E-01 7.8458E-01 8.8005E-01 9.0768E-01 9.0768E-01 Non-SCF case, kpt 13 ( 0.10526 0.00000 0.10526), residuals and eigenvalues= 5.23E-15 2.77E-15 3.04E-15 5.21E-15 6.35E-15 2.22E-15 6.57E-15 4.17E-15 -1.4581E-01 6.6239E-01 6.6239E-01 6.6659E-01 7.7967E-01 8.6294E-01 9.1919E-01 9.1919E-01 Non-SCF case, kpt 14 ( 0.11404 0.00000 0.11404), residuals and eigenvalues= 2.87E-15 1.78E-15 1.86E-15 6.06E-15 3.53E-15 5.72E-15 9.88E-15 1.30E-14 -1.4315E-01 6.5462E-01 6.5462E-01 6.5812E-01 7.7455E-01 8.4569E-01 9.3086E-01 9.3086E-01 Non-SCF case, kpt 15 ( 0.12281 0.00000 0.12281), residuals and eigenvalues= 5.17E-16 3.47E-15 4.52E-15 5.05E-15 5.15E-15 1.33E-15 3.35E-13 2.72E-13 -1.4029E-01 6.4697E-01 6.4697E-01 6.4973E-01 7.6924E-01 8.2838E-01 9.4267E-01 9.4267E-01 Non-SCF case, kpt 16 ( 0.13158 0.00000 0.13158), residuals and eigenvalues= 5.48E-16 6.07E-16 5.13E-16 1.86E-15 2.54E-15 6.06E-15 1.58E-13 7.11E-14 -1.3721E-01 6.3947E-01 6.3947E-01 6.4144E-01 7.6375E-01 8.1107E-01 9.5459E-01 9.5459E-01 Non-SCF case, kpt 17 ( 0.14035 0.00000 0.14035), residuals and eigenvalues= 3.44E-16 2.30E-15 2.41E-15 4.11E-15 3.30E-15 5.36E-15 2.51E-13 1.21E-13 -1.3392E-01 6.3212E-01 6.3212E-01 6.3327E-01 7.5804E-01 7.9386E-01 9.6660E-01 9.6660E-01 Non-SCF case, kpt 18 ( 0.14912 0.00000 0.14912), residuals and eigenvalues= 5.42E-15 7.63E-15 7.20E-15 5.05E-15 6.16E-15 5.47E-15 3.44E-13 2.81E-13 -1.3042E-01 6.2492E-01 6.2492E-01 6.2523E-01 7.5198E-01 7.7695E-01 9.7868E-01 9.7868E-01 Non-SCF case, kpt 19 ( 0.15789 0.00000 0.15789), residuals and eigenvalues= 7.28E-15 8.51E-15 6.71E-15 6.26E-15 1.66E-15 9.20E-15 6.70E-13 8.44E-13 -1.2672E-01 6.1733E-01 6.1788E-01 6.1788E-01 7.4499E-01 7.6096E-01 9.9081E-01 9.9081E-01 Non-SCF case, kpt 20 ( 0.16667 0.00000 0.16667), residuals and eigenvalues= 6.93E-15 7.98E-16 4.86E-15 4.43E-15 1.22E-15 8.24E-15 1.20E-12 1.54E-12 -1.2281E-01 6.0849E-01 6.1049E-01 6.1049E-01 7.3468E-01 7.4802E-01 1.0025E+00 1.0025E+00 Non-SCF case, kpt 21 ( 0.17544 0.00000 0.17544), residuals and eigenvalues= 2.70E-16 9.02E-15 2.88E-15 2.30E-15 2.93E-15 3.90E-15 2.48E-12 6.23E-12 -1.1868E-01 6.0091E-01 6.0387E-01 6.0387E-01 7.2063E-01 7.3974E-01 1.0153E+00 1.0153E+00 Non-SCF case, kpt 22 ( 0.18421 0.00000 0.18421), residuals and eigenvalues= 5.08E-16 4.80E-15 3.77E-15 2.97E-15 2.05E-15 5.80E-16 8.60E-12 3.19E-11 -1.1434E-01 5.9351E-01 5.9735E-01 5.9735E-01 7.0425E-01 7.3331E-01 1.0274E+00 1.0274E+00 Non-SCF case, kpt 23 ( 0.19298 0.00000 0.19298), residuals and eigenvalues= 1.32E-16 2.50E-15 5.07E-15 5.59E-15 5.74E-16 4.76E-15 4.67E-09 3.68E-05 -1.0980E-01 5.8628E-01 5.9099E-01 5.9099E-01 6.8745E-01 7.2741E-01 1.0394E+00 1.0395E+00 Non-SCF case, kpt 24 ( 0.20175 0.00000 0.20175), residuals and eigenvalues= 4.31E-15 3.35E-15 9.19E-15 2.22E-15 2.19E-16 4.95E-15 3.56E-11 4.54E-06 -1.0506E-01 5.7923E-01 5.8480E-01 5.8481E-01 6.7059E-01 7.2174E-01 1.0514E+00 1.0601E+00 Non-SCF case, kpt 25 ( 0.21053 0.00000 0.21053), residuals and eigenvalues= 6.25E-15 4.41E-15 4.15E-15 9.96E-15 2.76E-15 1.02E-15 3.85E-11 2.89E-08 -1.0010E-01 5.7236E-01 5.7879E-01 5.7880E-01 6.5375E-01 7.1621E-01 1.0633E+00 1.0647E+00 Non-SCF case, kpt 26 ( 0.21930 0.00000 0.21930), residuals and eigenvalues= 1.75E-15 1.27E-15 5.35E-16 1.74E-15 2.54E-15 8.83E-15 6.31E-07 5.22E-11 -9.4944E-02 5.6569E-01 5.7296E-01 5.7296E-01 6.3699E-01 7.1079E-01 1.0695E+00 1.0751E+00 Non-SCF case, kpt 27 ( 0.22807 0.00000 0.22807), residuals and eigenvalues= 6.74E-16 8.11E-16 9.72E-15 2.02E-16 9.92E-16 2.50E-15 1.17E-07 8.15E-11 -8.9599E-02 5.5919E-01 5.6724E-01 5.6724E-01 6.1926E-01 7.0538E-01 1.0744E+00 1.0863E+00 Non-SCF case, kpt 28 ( 0.23684 0.00000 0.23684), residuals and eigenvalues= 4.55E-15 4.20E-16 5.36E-15 8.51E-16 9.46E-16 1.74E-15 6.39E-07 2.47E-10 -8.4033E-02 5.5289E-01 5.6176E-01 5.6176E-01 6.0276E-01 7.0014E-01 1.0794E+00 1.0977E+00 Non-SCF case, kpt 29 ( 0.24561 0.00000 0.24561), residuals and eigenvalues= 3.76E-15 6.47E-15 5.79E-15 6.88E-15 1.52E-15 3.13E-15 1.14E-06 2.60E-09 -7.8263E-02 5.4679E-01 5.5646E-01 5.5647E-01 5.8639E-01 6.9502E-01 1.0847E+00 1.1089E+00 Non-SCF case, kpt 30 ( 0.25439 0.00000 0.25439), residuals and eigenvalues= 4.08E-15 5.41E-15 6.81E-15 3.23E-15 1.31E-15 9.12E-16 1.00E-06 3.19E-09 -7.2290E-02 5.4089E-01 5.5134E-01 5.5134E-01 5.7014E-01 6.9000E-01 1.0901E+00 1.1198E+00 Non-SCF case, kpt 31 ( 0.26316 0.00000 0.26316), residuals and eigenvalues= 4.33E-15 2.02E-16 5.95E-15 1.17E-15 8.35E-16 7.32E-15 8.56E-07 2.41E-09 -6.6116E-02 5.3518E-01 5.4640E-01 5.4640E-01 5.5404E-01 6.8512E-01 1.0957E+00 1.1305E+00 Non-SCF case, kpt 32 ( 0.27193 0.00000 0.27193), residuals and eigenvalues= 4.73E-16 2.66E-16 3.12E-15 2.87E-15 6.15E-15 2.15E-15 5.89E-07 4.79E-09 -5.9742E-02 5.2967E-01 5.3807E-01 5.4163E-01 5.4164E-01 6.8035E-01 1.1014E+00 1.1409E+00 Non-SCF case, kpt 33 ( 0.28070 0.00000 0.28070), residuals and eigenvalues= 1.69E-15 9.47E-15 4.67E-16 5.58E-16 3.99E-16 1.99E-15 2.89E-07 4.27E-10 -5.3167E-02 5.2226E-01 5.2437E-01 5.3705E-01 5.3705E-01 6.7573E-01 1.1073E+00 1.1510E+00 Non-SCF case, kpt 34 ( 0.28947 0.00000 0.28947), residuals and eigenvalues= 3.76E-15 1.54E-15 4.80E-16 5.51E-15 7.62E-15 8.11E-15 2.13E-07 1.61E-10 -4.6354E-02 5.0660E-01 5.1935E-01 5.3269E-01 5.3269E-01 6.7166E-01 1.1143E+00 1.1642E+00 Non-SCF case, kpt 35 ( 0.29825 0.00000 0.29825), residuals and eigenvalues= 8.47E-15 3.20E-15 4.33E-15 5.22E-15 6.18E-16 9.97E-15 1.61E-07 1.31E-10 -3.9379E-02 4.9109E-01 5.1445E-01 5.2845E-01 5.2845E-01 6.6731E-01 1.1204E+00 1.1737E+00 Non-SCF case, kpt 36 ( 0.30702 0.00000 0.30702), residuals and eigenvalues= 3.32E-15 5.99E-15 3.98E-15 3.55E-15 3.94E-16 8.79E-15 7.76E-08 2.05E-10 -3.2202E-02 4.7577E-01 5.0976E-01 5.2440E-01 5.2440E-01 6.6316E-01 1.1286E+00 1.1845E+00 Non-SCF case, kpt 37 ( 0.31579 0.00000 0.31579), residuals and eigenvalues= 8.15E-16 3.96E-15 2.90E-15 1.17E-15 6.46E-15 6.60E-15 4.23E-14 2.70E-10 -2.4834E-02 4.6058E-01 5.0526E-01 5.2052E-01 5.2053E-01 6.5912E-01 1.1350E+00 1.1935E+00 Non-SCF case, kpt 38 ( 0.32456 0.00000 0.32456), residuals and eigenvalues= 2.46E-16 1.72E-15 3.52E-16 1.13E-15 3.12E-15 7.55E-15 3.21E-14 6.72E-10 -1.7271E-02 4.4555E-01 5.0098E-01 5.1683E-01 5.1683E-01 6.5524E-01 1.1415E+00 1.2022E+00 Non-SCF case, kpt 39 ( 0.33333 0.00000 0.33333), residuals and eigenvalues= 4.49E-15 2.11E-15 3.06E-16 1.00E-15 1.31E-15 6.21E-15 2.59E-14 7.65E-10 -9.5174E-03 4.3069E-01 4.9690E-01 5.1331E-01 5.1331E-01 6.5152E-01 1.1481E+00 1.2107E+00 Non-SCF case, kpt 40 ( 0.34211 0.00000 0.34211), residuals and eigenvalues= 1.71E-15 1.72E-15 8.59E-15 7.33E-15 2.41E-16 4.74E-15 2.44E-14 7.33E-10 -1.5730E-03 4.1600E-01 4.9303E-01 5.0998E-01 5.0998E-01 6.4797E-01 1.1548E+00 1.2189E+00 Non-SCF case, kpt 41 ( 0.35088 0.00000 0.35088), residuals and eigenvalues= 5.20E-16 6.32E-16 5.96E-15 3.10E-15 2.08E-15 2.52E-15 2.02E-11 1.61E-10 6.5592E-03 4.0149E-01 4.8936E-01 5.0682E-01 5.0683E-01 6.4458E-01 1.1615E+00 1.2268E+00 Non-SCF case, kpt 42 ( 0.35965 0.00000 0.35965), residuals and eigenvalues= 7.66E-15 6.20E-15 3.57E-15 1.05E-15 2.50E-15 9.96E-15 1.71E-11 2.17E-10 1.4877E-02 3.8715E-01 4.8590E-01 5.0385E-01 5.0385E-01 6.4138E-01 1.1683E+00 1.2345E+00 Non-SCF case, kpt 43 ( 0.36842 0.00000 0.36842), residuals and eigenvalues= 4.08E-16 1.48E-15 1.88E-15 3.15E-15 2.11E-15 8.69E-15 6.72E-12 7.17E-10 2.3377E-02 3.7299E-01 4.8265E-01 5.0106E-01 5.0106E-01 6.3835E-01 1.1751E+00 1.2419E+00 Non-SCF case, kpt 44 ( 0.37719 0.00000 0.37719), residuals and eigenvalues= 5.95E-15 4.08E-15 1.28E-15 1.37E-15 2.37E-15 3.19E-15 5.11E-12 1.94E-09 3.2056E-02 3.5901E-01 4.7961E-01 4.9845E-01 4.9845E-01 6.3551E-01 1.1819E+00 1.2491E+00 Non-SCF case, kpt 45 ( 0.38596 0.00000 0.38596), residuals and eigenvalues= 1.46E-15 3.82E-15 2.24E-15 5.36E-16 1.66E-15 2.50E-15 1.34E-12 2.13E-09 4.0909E-02 3.4522E-01 4.7678E-01 4.9601E-01 4.9602E-01 6.3285E-01 1.1886E+00 1.2559E+00 Non-SCF case, kpt 46 ( 0.39474 0.00000 0.39474), residuals and eigenvalues= 9.80E-15 8.11E-16 3.02E-15 1.35E-15 8.54E-15 3.34E-15 1.45E-11 1.84E-09 4.9969E-02 3.3164E-01 4.7416E-01 4.9376E-01 4.9377E-01 6.3055E-01 1.1953E+00 1.2625E+00 Non-SCF case, kpt 47 ( 0.40351 0.00000 0.40351), residuals and eigenvalues= 2.61E-16 1.92E-15 3.74E-15 3.40E-15 8.95E-16 7.76E-15 1.75E-13 5.27E-10 5.9155E-02 3.1825E-01 4.7175E-01 4.9169E-01 4.9169E-01 6.2827E-01 1.2018E+00 1.2688E+00 Non-SCF case, kpt 48 ( 0.41228 0.00000 0.41228), residuals and eigenvalues= 2.16E-15 4.03E-15 2.31E-15 2.50E-15 5.06E-15 2.48E-15 1.90E-13 2.21E-10 6.8459E-02 3.0508E-01 4.6897E-01 4.8968E-01 4.8968E-01 6.2617E-01 1.2082E+00 1.2733E+00 Non-SCF case, kpt 49 ( 0.42105 0.00000 0.42105), residuals and eigenvalues= 1.60E-15 5.83E-15 2.30E-15 2.39E-16 4.95E-15 3.83E-15 9.40E-14 1.60E-09 7.7932E-02 2.9213E-01 4.6697E-01 4.8797E-01 4.8798E-01 6.2427E-01 1.2144E+00 1.2788E+00 Non-SCF case, kpt 50 ( 0.42982 0.00000 0.42982), residuals and eigenvalues= 3.61E-15 7.67E-15 7.94E-16 6.21E-15 2.65E-16 4.86E-15 4.22E-14 1.44E-09 8.7521E-02 2.7943E-01 4.6518E-01 4.8645E-01 4.8645E-01 6.2256E-01 1.2202E+00 1.2839E+00 Non-SCF case, kpt 51 ( 0.43860 0.00000 0.43860), residuals and eigenvalues= 2.39E-15 3.13E-15 5.98E-15 3.30E-15 3.16E-15 8.27E-15 1.10E-12 2.14E-09 9.7198E-02 2.6701E-01 4.6360E-01 4.8510E-01 4.8511E-01 6.2105E-01 1.2257E+00 1.2886E+00 Non-SCF case, kpt 52 ( 0.44737 0.00000 0.44737), residuals and eigenvalues= 2.55E-15 6.01E-16 3.82E-15 1.78E-15 1.75E-15 6.60E-15 8.86E-13 2.42E-09 1.0692E-01 2.5491E-01 4.6223E-01 4.8394E-01 4.8394E-01 6.1974E-01 1.2307E+00 1.2928E+00 Non-SCF case, kpt 53 ( 0.45614 0.00000 0.45614), residuals and eigenvalues= 1.59E-15 2.52E-16 1.90E-15 6.15E-15 9.07E-16 4.73E-15 8.32E-13 2.96E-09 1.1660E-01 2.4322E-01 4.6108E-01 4.8295E-01 4.8295E-01 6.1863E-01 1.2352E+00 1.2965E+00 Non-SCF case, kpt 54 ( 0.46491 0.00000 0.46491), residuals and eigenvalues= 7.22E-15 2.11E-16 7.84E-16 7.92E-15 4.14E-16 7.67E-15 1.12E-12 2.25E-09 1.2610E-01 2.3207E-01 4.6013E-01 4.8215E-01 4.8215E-01 6.1772E-01 1.2391E+00 1.2995E+00 Non-SCF case, kpt 55 ( 0.47368 0.00000 0.47368), residuals and eigenvalues= 2.50E-15 4.11E-15 4.25E-16 2.45E-15 3.76E-15 4.47E-15 2.76E-10 6.21E-10 1.3517E-01 2.2171E-01 4.5939E-01 4.8152E-01 4.8152E-01 6.1701E-01 1.2422E+00 1.3020E+00 Non-SCF case, kpt 56 ( 0.48246 0.00000 0.48246), residuals and eigenvalues= 5.52E-15 8.79E-15 2.95E-16 5.92E-16 7.85E-16 1.84E-15 2.15E-10 2.87E-09 1.4328E-01 2.1269E-01 4.5886E-01 4.8107E-01 4.8107E-01 6.1650E-01 1.2444E+00 1.3037E+00 Non-SCF case, kpt 57 ( 0.49123 0.00000 0.49123), residuals and eigenvalues= 2.49E-15 9.80E-15 5.16E-15 8.77E-15 4.57E-15 4.87E-15 1.53E-10 1.54E-08 1.4936E-01 2.0606E-01 4.5855E-01 4.8080E-01 4.8080E-01 6.1620E-01 1.2458E+00 1.3048E+00 Non-SCF case, kpt 58 ( 0.50000 0.00000 0.50000), residuals and eigenvalues= 3.82E-16 2.52E-15 9.14E-15 1.66E-15 1.75E-15 4.54E-15 2.82E-10 7.81E-10 1.5173E-01 2.0351E-01 4.5844E-01 4.8071E-01 4.8071E-01 6.1610E-01 1.2463E+00 1.3052E+00 Non-SCF case, kpt 59 ( 0.50000 0.00893 0.50893), residuals and eigenvalues= 6.03E-15 7.08E-15 1.82E-16 5.31E-16 1.67E-15 4.78E-15 2.82E-10 8.48E-07 1.5183E-01 2.0361E-01 4.5375E-01 4.7985E-01 4.8561E-01 6.1713E-01 1.2457E+00 1.3051E+00 Non-SCF case, kpt 60 ( 0.50000 0.01786 0.51786), residuals and eigenvalues= 5.72E-15 1.80E-15 5.81E-16 3.66E-15 2.66E-16 4.39E-16 1.80E-10 5.37E-05 1.5213E-01 2.0393E-01 4.4462E-01 4.7733E-01 4.9535E-01 6.2015E-01 1.2439E+00 1.3043E+00 Non-SCF case, kpt 61 ( 0.50000 0.02679 0.52679), residuals and eigenvalues= 6.56E-15 3.43E-15 2.23E-15 1.00E-15 9.78E-16 2.02E-15 8.31E-11 7.45E-04 1.5263E-01 2.0446E-01 4.3455E-01 4.7337E-01 5.0645E-01 6.2495E-01 1.2408E+00 1.2993E+00 Non-SCF case, kpt 62 ( 0.50000 0.03571 0.53571), residuals and eigenvalues= 5.54E-16 5.44E-15 5.59E-15 4.33E-15 7.49E-16 6.65E-15 1.21E-10 1.73E-03 1.5334E-01 2.0520E-01 4.2430E-01 4.6821E-01 5.1813E-01 6.3128E-01 1.2366E+00 1.2906E+00 Non-SCF case, kpt 63 ( 0.50000 0.04464 0.54464), residuals and eigenvalues= 1.13E-15 8.11E-15 9.43E-15 4.26E-16 6.23E-16 1.25E-15 6.04E-11 2.07E-03 1.5424E-01 2.0615E-01 4.1409E-01 4.6214E-01 5.3018E-01 6.3886E-01 1.2312E+00 1.2755E+00 Non-SCF case, kpt 64 ( 0.50000 0.05357 0.55357), residuals and eigenvalues= 8.99E-16 4.35E-16 1.68E-16 1.54E-15 3.17E-15 9.23E-15 4.33E-11 8.06E-04 1.5534E-01 2.0731E-01 4.0400E-01 4.5539E-01 5.4252E-01 6.4745E-01 1.2247E+00 1.2560E+00 Non-SCF case, kpt 65 ( 0.50000 0.06250 0.56250), residuals and eigenvalues= 3.02E-15 1.69E-15 1.25E-15 8.83E-15 1.68E-15 4.20E-15 6.42E-11 2.26E-05 1.5665E-01 2.0868E-01 3.9407E-01 4.4816E-01 5.5512E-01 6.5686E-01 1.2172E+00 1.2384E+00 Non-SCF case, kpt 66 ( 0.50000 0.07143 0.57143), residuals and eigenvalues= 5.66E-15 2.67E-15 5.61E-16 8.19E-15 3.63E-15 6.22E-15 4.08E-11 1.40E-11 1.5818E-01 2.1027E-01 3.8440E-01 4.4064E-01 5.6857E-01 6.6698E-01 1.2087E+00 1.2233E+00 Non-SCF case, kpt 67 ( 0.50000 0.08036 0.58036), residuals and eigenvalues= 2.32E-15 1.14E-15 6.06E-15 4.36E-15 2.55E-15 2.09E-15 2.64E-11 4.58E-12 1.5989E-01 2.1205E-01 3.7481E-01 4.3285E-01 5.8164E-01 6.7762E-01 1.1992E+00 1.2066E+00 Non-SCF case, kpt 68 ( 0.50000 0.08929 0.58929), residuals and eigenvalues= 5.97E-16 3.76E-16 3.03E-15 1.82E-15 1.40E-15 3.97E-16 1.69E-11 1.26E-12 1.6180E-01 2.1403E-01 3.6542E-01 4.2493E-01 5.9492E-01 6.8872E-01 1.1890E+00 1.1895E+00 Non-SCF case, kpt 69 ( 0.50000 0.09821 0.59821), residuals and eigenvalues= 7.46E-15 9.28E-15 1.39E-15 4.84E-15 4.57E-16 7.98E-15 1.10E-13 1.11E-11 1.6391E-01 2.1621E-01 3.5622E-01 4.1695E-01 6.0842E-01 7.0021E-01 1.1720E+00 1.1780E+00 Non-SCF case, kpt 70 ( 0.50000 0.10714 0.60714), residuals and eigenvalues= 3.26E-15 1.34E-15 1.74E-15 5.58E-15 3.66E-16 6.90E-16 1.16E-14 4.14E-12 1.6623E-01 2.1859E-01 3.4722E-01 4.0897E-01 6.2212E-01 7.1203E-01 1.1543E+00 1.1664E+00 Non-SCF case, kpt 71 ( 0.50000 0.11607 0.61607), residuals and eigenvalues= 9.45E-16 4.66E-15 3.76E-15 2.47E-15 1.02E-16 9.85E-16 8.77E-12 2.19E-11 1.6875E-01 2.2118E-01 3.3847E-01 4.0112E-01 6.3661E-01 7.2439E-01 1.1366E+00 1.1551E+00 Non-SCF case, kpt 72 ( 0.50000 0.12500 0.62500), residuals and eigenvalues= 5.98E-15 2.22E-16 5.41E-16 6.45E-16 4.47E-16 7.26E-15 1.18E-13 1.81E-13 1.7147E-01 2.2393E-01 3.2986E-01 3.9325E-01 6.5073E-01 7.3678E-01 1.1185E+00 1.1424E+00 Non-SCF case, kpt 73 ( 0.50000 0.13393 0.63393), residuals and eigenvalues= 4.93E-15 3.12E-15 5.04E-15 4.75E-16 1.88E-16 6.33E-15 2.70E-12 1.13E-11 1.7439E-01 2.2687E-01 3.2146E-01 3.8549E-01 6.6505E-01 7.4939E-01 1.1004E+00 1.1293E+00 Non-SCF case, kpt 74 ( 0.50000 0.14286 0.64286), residuals and eigenvalues= 1.37E-16 2.00E-15 7.87E-15 6.26E-15 1.05E-15 2.68E-15 4.67E-14 9.24E-13 1.7750E-01 2.2997E-01 3.1326E-01 3.7786E-01 6.7957E-01 7.6216E-01 1.0809E+00 1.1153E+00 Non-SCF case, kpt 75 ( 0.50000 0.15179 0.65179), residuals and eigenvalues= 4.53E-16 6.99E-15 7.35E-16 9.03E-15 1.88E-16 6.20E-15 8.68E-15 5.46E-13 1.8083E-01 2.3325E-01 3.0526E-01 3.7039E-01 6.9429E-01 7.7512E-01 1.0628E+00 1.1016E+00 Non-SCF case, kpt 76 ( 0.50000 0.16071 0.66071), residuals and eigenvalues= 1.12E-15 5.72E-15 8.35E-15 2.64E-15 2.64E-15 9.50E-15 6.88E-15 3.28E-13 1.8435E-01 2.3667E-01 2.9747E-01 3.6310E-01 7.0920E-01 7.8820E-01 1.0448E+00 1.0878E+00 Non-SCF case, kpt 77 ( 0.50000 0.16964 0.66964), residuals and eigenvalues= 2.18E-15 5.16E-16 1.24E-15 3.89E-15 1.47E-15 1.04E-15 3.71E-15 2.78E-13 1.8808E-01 2.4016E-01 2.8985E-01 3.5602E-01 7.2427E-01 8.0136E-01 1.0267E+00 1.0727E+00 Non-SCF case, kpt 78 ( 0.50000 0.17857 0.67857), residuals and eigenvalues= 3.59E-15 1.62E-15 1.56E-15 8.83E-15 1.44E-15 3.12E-15 4.71E-15 1.80E-13 1.9200E-01 2.4383E-01 2.8247E-01 3.4919E-01 7.3956E-01 8.1459E-01 1.0088E+00 1.0588E+00 Non-SCF case, kpt 79 ( 0.50000 0.18750 0.68750), residuals and eigenvalues= 7.30E-15 3.19E-15 3.36E-15 4.40E-16 1.54E-15 5.88E-15 3.24E-15 1.19E-13 1.9613E-01 2.4757E-01 2.7529E-01 3.4264E-01 7.5504E-01 8.2782E-01 9.9097E-01 1.0449E+00 Non-SCF case, kpt 80 ( 0.50000 0.19643 0.69643), residuals and eigenvalues= 4.57E-16 2.05E-15 8.39E-15 4.57E-15 5.26E-15 9.05E-15 1.01E-15 2.20E-14 2.0047E-01 2.5133E-01 2.6831E-01 3.3644E-01 7.7071E-01 8.4097E-01 9.7323E-01 1.0311E+00 Non-SCF case, kpt 81 ( 0.50000 0.20536 0.70536), residuals and eigenvalues= 6.12E-15 8.01E-15 2.21E-15 7.40E-16 7.78E-15 4.16E-15 1.04E-15 1.28E-14 2.0501E-01 2.5508E-01 2.6154E-01 3.3066E-01 7.8752E-01 8.5406E-01 9.5565E-01 1.0178E+00 Non-SCF case, kpt 82 ( 0.50000 0.21429 0.71429), residuals and eigenvalues= 3.40E-15 7.92E-16 2.38E-15 8.32E-16 2.39E-15 1.95E-15 5.56E-15 4.16E-15 2.0975E-01 2.5497E-01 2.5862E-01 3.2541E-01 8.0358E-01 8.6661E-01 9.3815E-01 1.0048E+00 Non-SCF case, kpt 83 ( 0.50000 0.22321 0.72321), residuals and eigenvalues= 2.32E-15 5.96E-15 3.94E-15 9.04E-15 2.10E-15 8.06E-15 2.80E-15 6.10E-15 2.1469E-01 2.4861E-01 2.6184E-01 3.2087E-01 8.1982E-01 8.7839E-01 9.2078E-01 9.9260E-01 Non-SCF case, kpt 84 ( 0.50000 0.23214 0.73214), residuals and eigenvalues= 2.17E-15 8.15E-15 7.18E-16 2.96E-15 3.62E-15 2.07E-15 3.30E-15 9.37E-16 2.1983E-01 2.4244E-01 2.6449E-01 3.1727E-01 8.3623E-01 8.8869E-01 9.0356E-01 9.8201E-01 Non-SCF case, kpt 85 ( 0.50000 0.24107 0.74107), residuals and eigenvalues= 5.65E-16 1.51E-15 1.56E-15 2.30E-15 3.73E-15 3.98E-15 1.72E-15 4.01E-15 2.2518E-01 2.3649E-01 2.6627E-01 3.1491E-01 8.5282E-01 8.8649E-01 8.9620E-01 9.7432E-01 Non-SCF case, kpt 86 ( 0.50000 0.25000 0.75000), residuals and eigenvalues= 1.52E-15 1.49E-15 7.32E-16 4.20E-16 7.77E-15 7.77E-15 8.97E-16 3.84E-16 2.3073E-01 2.3074E-01 2.6691E-01 3.1409E-01 8.6957E-01 8.6957E-01 8.9907E-01 9.7139E-01 Non-SCF case, kpt 87 ( 0.49375 0.25625 0.75000), residuals and eigenvalues= 6.48E-16 7.52E-15 3.31E-15 1.49E-15 6.10E-15 3.51E-15 3.16E-15 2.73E-15 2.2688E-01 2.3348E-01 2.6744E-01 3.1504E-01 8.5687E-01 8.8144E-01 8.9848E-01 9.7307E-01 Non-SCF case, kpt 88 ( 0.48750 0.26250 0.75000), residuals and eigenvalues= 4.57E-15 4.14E-15 1.44E-15 8.00E-15 2.25E-15 1.23E-15 4.61E-15 4.46E-15 2.2322E-01 2.3411E-01 2.6848E-01 3.1820E-01 8.4274E-01 8.9348E-01 8.9687E-01 9.7752E-01 Non-SCF case, kpt 89 ( 0.48125 0.26875 0.75000), residuals and eigenvalues= 3.23E-16 7.98E-16 9.87E-15 8.88E-15 1.74E-15 4.12E-15 1.11E-14 7.09E-15 2.1975E-01 2.3331E-01 2.6912E-01 3.2372E-01 8.2709E-01 8.9464E-01 9.0566E-01 9.8377E-01 Non-SCF case, kpt 90 ( 0.47500 0.27500 0.75000), residuals and eigenvalues= 8.10E-15 2.95E-15 7.48E-15 2.24E-15 2.00E-15 2.02E-15 1.34E-15 5.60E-15 2.1649E-01 2.3173E-01 2.6902E-01 3.3136E-01 8.1141E-01 8.9214E-01 9.1803E-01 9.9135E-01 Non-SCF case, kpt 91 ( 0.46875 0.28125 0.75000), residuals and eigenvalues= 5.97E-15 9.41E-15 2.12E-15 5.49E-15 1.53E-15 4.86E-15 5.66E-15 1.29E-15 2.1342E-01 2.2976E-01 2.6823E-01 3.4065E-01 7.9532E-01 8.8954E-01 9.3055E-01 9.9975E-01 Non-SCF case, kpt 92 ( 0.46250 0.28750 0.75000), residuals and eigenvalues= 6.61E-16 3.98E-15 4.05E-15 3.79E-16 2.30E-15 6.99E-15 3.29E-15 4.06E-15 2.1056E-01 2.2764E-01 2.6697E-01 3.5112E-01 7.7898E-01 8.8699E-01 9.4322E-01 1.0087E+00 Non-SCF case, kpt 93 ( 0.45625 0.29375 0.75000), residuals and eigenvalues= 2.37E-15 7.48E-15 6.21E-15 6.63E-16 3.19E-15 2.72E-15 1.50E-12 3.78E-13 2.0789E-01 2.2550E-01 2.6544E-01 3.6244E-01 7.6249E-01 8.8453E-01 9.5603E-01 1.0179E+00 Non-SCF case, kpt 94 ( 0.45000 0.30000 0.75000), residuals and eigenvalues= 2.76E-15 3.97E-15 2.01E-15 5.71E-16 8.64E-15 3.48E-15 2.85E-14 2.24E-14 2.0542E-01 2.2342E-01 2.6379E-01 3.7439E-01 7.4595E-01 8.8221E-01 9.6898E-01 1.0273E+00 Non-SCF case, kpt 95 ( 0.44375 0.30625 0.75000), residuals and eigenvalues= 2.75E-15 9.08E-15 1.62E-15 1.03E-15 8.00E-15 6.98E-15 4.53E-12 6.77E-12 2.0315E-01 2.2143E-01 2.6211E-01 3.8682E-01 7.2941E-01 8.8006E-01 9.8205E-01 1.0367E+00 Non-SCF case, kpt 96 ( 0.43750 0.31250 0.75000), residuals and eigenvalues= 3.93E-15 6.23E-15 1.20E-15 1.76E-15 4.61E-15 5.93E-15 3.20E-12 3.66E-11 2.0107E-01 2.1957E-01 2.6047E-01 3.9961E-01 7.1293E-01 8.7807E-01 9.9524E-01 1.0461E+00 Non-SCF case, kpt 97 ( 0.43125 0.31875 0.75000), residuals and eigenvalues= 4.67E-15 2.96E-15 1.44E-15 3.56E-15 3.51E-15 4.73E-15 5.13E-13 2.60E-10 1.9920E-01 2.1786E-01 2.5896E-01 4.1271E-01 6.9658E-01 8.7627E-01 1.0085E+00 1.0559E+00 Non-SCF case, kpt 98 ( 0.42500 0.32500 0.75000), residuals and eigenvalues= 7.43E-15 7.58E-15 1.22E-15 3.38E-15 2.66E-15 1.73E-15 2.45E-11 1.25E-09 1.9752E-01 2.1630E-01 2.5753E-01 4.2602E-01 6.8033E-01 8.7466E-01 1.0219E+00 1.0648E+00 Non-SCF case, kpt 99 ( 0.41875 0.33125 0.75000), residuals and eigenvalues= 9.26E-15 9.00E-16 4.73E-16 3.42E-15 2.16E-15 2.21E-15 7.94E-10 4.64E-11 1.9604E-01 2.1492E-01 2.5623E-01 4.3950E-01 6.6427E-01 8.7323E-01 1.0353E+00 1.0734E+00 Non-SCF case, kpt 100 ( 0.41250 0.33750 0.75000), residuals and eigenvalues= 6.92E-15 9.43E-15 2.64E-16 2.27E-15 1.05E-15 1.75E-15 2.79E-09 6.79E-11 1.9475E-01 2.1371E-01 2.5509E-01 4.5308E-01 6.4846E-01 8.7199E-01 1.0487E+00 1.0814E+00 Non-SCF case, kpt 101 ( 0.40625 0.34375 0.75000), residuals and eigenvalues= 4.66E-15 4.53E-15 1.34E-16 1.31E-15 8.30E-15 4.25E-15 9.76E-09 5.14E-11 1.9366E-01 2.1268E-01 2.5410E-01 4.6665E-01 6.3301E-01 8.7094E-01 1.0621E+00 1.0886E+00 Non-SCF case, kpt 102 ( 0.40000 0.35000 0.75000), residuals and eigenvalues= 2.82E-15 1.46E-15 6.73E-17 4.74E-16 4.73E-16 3.84E-15 2.07E-08 1.87E-10 1.9275E-01 2.1180E-01 2.5321E-01 4.8002E-01 6.1735E-01 8.6999E-01 1.0748E+00 1.0945E+00 Non-SCF case, kpt 103 ( 0.39375 0.35625 0.75000), residuals and eigenvalues= 1.40E-15 2.86E-15 3.49E-15 3.76E-15 3.24E-15 2.61E-15 1.44E-09 2.19E-10 1.9206E-01 2.1118E-01 2.5258E-01 4.9295E-01 6.0326E-01 8.6938E-01 1.0889E+00 1.1009E+00 Non-SCF case, kpt 104 ( 0.38750 0.36250 0.75000), residuals and eigenvalues= 3.80E-15 8.19E-15 7.47E-16 7.74E-15 5.27E-15 1.89E-15 2.93E-09 2.53E-10 1.9157E-01 2.1071E-01 2.5212E-01 5.0473E-01 5.9065E-01 8.6889E-01 1.1008E+00 1.1048E+00 Non-SCF case, kpt 105 ( 0.38125 0.36875 0.75000), residuals and eigenvalues= 2.44E-16 4.62E-16 2.72E-15 8.15E-15 6.56E-15 1.76E-15 1.67E-10 1.01E-10 1.9128E-01 2.1042E-01 2.5184E-01 5.1388E-01 5.8100E-01 8.6860E-01 1.1073E+00 1.1104E+00 Non-SCF case, kpt 106 ( 0.37500 0.37500 0.75000), residuals and eigenvalues= 1.20E-15 2.61E-15 2.08E-16 9.81E-15 1.94E-15 8.92E-15 2.75E-10 2.23E-09 1.9118E-01 2.1033E-01 2.5175E-01 5.1758E-01 5.7713E-01 8.6851E-01 1.1081E+00 1.1146E+00 Non-SCF case, kpt 107 ( 0.36875 0.36875 0.73750), residuals and eigenvalues= 3.69E-15 7.54E-15 1.23E-15 7.46E-15 7.40E-15 2.77E-15 1.34E-11 9.66E-11 1.9522E-01 1.9976E-01 2.5473E-01 5.2136E-01 5.8174E-01 8.8608E-01 1.0990E+00 1.1031E+00 Non-SCF case, kpt 108 ( 0.36250 0.36250 0.72500), residuals and eigenvalues= 3.66E-15 9.71E-17 6.69E-15 5.05E-16 6.17E-15 2.97E-15 5.02E-11 2.58E-10 1.8876E-01 1.9947E-01 2.5849E-01 5.2534E-01 5.8651E-01 9.0369E-01 1.0899E+00 1.0917E+00 Non-SCF case, kpt 109 ( 0.35625 0.35625 0.71250), residuals and eigenvalues= 2.48E-15 9.88E-15 6.98E-15 1.44E-15 1.22E-16 8.84E-15 3.40E-12 2.81E-10 1.7758E-01 2.0391E-01 2.6269E-01 5.2948E-01 5.9145E-01 9.2119E-01 1.0799E+00 1.0804E+00 Non-SCF case, kpt 110 ( 0.35000 0.35000 0.70000), residuals and eigenvalues= 1.17E-15 6.73E-16 5.76E-15 4.25E-15 4.61E-16 3.78E-15 3.29E-10 1.31E-12 1.6647E-01 2.0855E-01 2.6728E-01 5.3381E-01 5.9655E-01 9.3862E-01 1.0676E+00 1.0700E+00 Non-SCF case, kpt 111 ( 0.34375 0.34375 0.68750), residuals and eigenvalues= 3.21E-15 1.09E-15 4.14E-16 8.44E-15 1.13E-15 7.11E-15 4.03E-12 3.15E-13 1.5545E-01 2.1340E-01 2.7217E-01 5.3834E-01 6.0184E-01 9.5596E-01 1.0566E+00 1.0613E+00 Non-SCF case, kpt 112 ( 0.33750 0.33750 0.67500), residuals and eigenvalues= 7.45E-15 1.96E-15 1.04E-15 5.82E-16 2.46E-15 7.39E-15 3.10E-12 2.06E-13 1.4454E-01 2.1844E-01 2.7732E-01 5.4305E-01 6.0731E-01 9.7306E-01 1.0458E+00 1.0527E+00 Non-SCF case, kpt 113 ( 0.33125 0.33125 0.66250), residuals and eigenvalues= 2.18E-16 2.46E-15 2.17E-15 9.63E-16 5.51E-15 3.58E-15 1.16E-12 3.00E-15 1.3376E-01 2.2368E-01 2.8271E-01 5.4795E-01 6.1295E-01 9.8982E-01 1.0351E+00 1.0442E+00 Non-SCF case, kpt 114 ( 0.32500 0.32500 0.65000), residuals and eigenvalues= 1.84E-16 3.84E-16 3.75E-15 5.40E-15 2.45E-15 1.97E-15 7.03E-12 1.80E-09 1.2313E-01 2.2912E-01 2.8832E-01 5.5303E-01 6.1878E-01 1.0061E+00 1.0246E+00 1.0359E+00 Non-SCF case, kpt 115 ( 0.31875 0.31875 0.63750), residuals and eigenvalues= 7.85E-15 3.62E-16 4.05E-15 7.59E-15 2.98E-15 7.39E-15 1.19E-14 4.83E-11 1.1266E-01 2.3476E-01 2.9415E-01 5.5831E-01 6.2478E-01 1.0142E+00 1.0217E+00 1.0276E+00 Non-SCF case, kpt 116 ( 0.31250 0.31250 0.62500), residuals and eigenvalues= 1.41E-16 6.16E-15 2.36E-15 4.91E-15 9.10E-15 7.49E-15 4.10E-11 8.17E-09 1.0235E-01 2.4059E-01 3.0018E-01 5.6376E-01 6.3095E-01 1.0040E+00 1.0196E+00 1.0364E+00 Non-SCF case, kpt 117 ( 0.30625 0.30625 0.61250), residuals and eigenvalues= 1.17E-16 6.98E-15 1.99E-15 3.45E-15 5.14E-15 4.20E-15 6.07E-10 4.60E-06 9.2256E-02 2.4664E-01 3.0650E-01 5.6989E-01 6.3780E-01 9.9423E-01 1.0123E+00 1.0557E+00 Non-SCF case, kpt 118 ( 0.30000 0.30000 0.60000), residuals and eigenvalues= 1.32E-16 5.12E-15 2.17E-15 3.57E-15 6.17E-15 5.09E-15 1.63E-10 1.44E-04 8.2293E-02 2.5288E-01 3.1294E-01 5.7574E-01 6.4432E-01 9.8438E-01 1.0044E+00 1.0614E+00 Non-SCF case, kpt 119 ( 0.29375 0.29375 0.58750), residuals and eigenvalues= 5.90E-15 1.59E-15 3.68E-15 8.69E-15 4.28E-15 3.59E-15 1.34E-15 2.98E-12 7.2508E-02 2.5932E-01 3.1957E-01 5.8178E-01 6.5101E-01 9.7470E-01 9.9674E-01 1.0392E+00 Non-SCF case, kpt 120 ( 0.28750 0.28750 0.57500), residuals and eigenvalues= 3.32E-15 1.59E-15 2.60E-15 7.95E-15 4.10E-15 7.75E-15 1.25E-15 1.44E-12 6.2904E-02 2.6596E-01 3.2639E-01 5.8800E-01 6.5787E-01 9.6521E-01 9.8920E-01 1.0311E+00 Non-SCF case, kpt 121 ( 0.28125 0.28125 0.56250), residuals and eigenvalues= 1.72E-15 9.97E-16 1.16E-15 6.29E-15 3.85E-15 8.97E-15 9.94E-15 1.48E-13 5.3484E-02 2.7280E-01 3.3341E-01 5.9441E-01 6.6490E-01 9.5589E-01 9.8182E-01 1.0232E+00 Non-SCF case, kpt 122 ( 0.27500 0.27500 0.55000), residuals and eigenvalues= 7.71E-16 1.89E-16 7.94E-15 4.25E-15 3.47E-15 3.01E-15 7.27E-15 2.40E-14 4.4250E-02 2.7984E-01 3.4061E-01 6.0101E-01 6.7210E-01 9.4677E-01 9.7459E-01 1.0154E+00 Non-SCF case, kpt 123 ( 0.26875 0.26875 0.53750), residuals and eigenvalues= 4.74E-15 1.10E-15 2.97E-15 4.08E-15 5.28E-15 5.52E-15 5.07E-15 1.03E-14 3.5202E-02 2.8708E-01 3.4789E-01 6.0776E-01 6.7909E-01 9.3728E-01 9.6681E-01 1.0070E+00 Non-SCF case, kpt 124 ( 0.26250 0.26250 0.52500), residuals and eigenvalues= 1.03E-15 1.77E-16 1.09E-15 1.78E-15 2.56E-15 3.24E-15 3.72E-15 8.60E-15 2.6346E-02 2.9452E-01 3.5545E-01 6.1473E-01 6.8659E-01 9.2853E-01 9.5993E-01 9.9959E-01 Non-SCF case, kpt 125 ( 0.25625 0.25625 0.51250), residuals and eigenvalues= 3.52E-15 5.77E-15 2.52E-16 6.36E-15 5.23E-15 7.89E-15 3.19E-15 1.64E-14 1.7681E-02 3.0217E-01 3.6319E-01 6.2188E-01 6.9426E-01 9.1997E-01 9.5320E-01 9.9232E-01 Non-SCF case, kpt 126 ( 0.25000 0.25000 0.50000), residuals and eigenvalues= 2.61E-15 7.33E-15 1.49E-15 1.17E-15 2.66E-15 6.50E-15 3.88E-15 1.86E-13 9.2097E-03 3.1001E-01 3.7110E-01 6.2922E-01 7.0207E-01 9.1161E-01 9.4664E-01 9.8521E-01 Non-SCF case, kpt 127 ( 0.24375 0.24375 0.48750), residuals and eigenvalues= 2.42E-15 5.26E-15 2.79E-16 3.43E-15 9.16E-15 9.54E-15 3.88E-15 3.70E-14 9.3208E-04 3.1805E-01 3.7918E-01 6.3674E-01 7.1004E-01 9.0344E-01 9.4024E-01 9.7827E-01 Non-SCF case, kpt 128 ( 0.23750 0.23750 0.47500), residuals and eigenvalues= 9.90E-16 6.32E-16 1.23E-15 5.30E-15 4.18E-15 9.95E-15 6.01E-15 1.23E-14 -7.1500E-03 3.2630E-01 3.8744E-01 6.4445E-01 7.1815E-01 8.9547E-01 9.3401E-01 9.7149E-01 Non-SCF case, kpt 129 ( 0.23125 0.23125 0.46250), residuals and eigenvalues= 5.63E-15 7.55E-16 3.58E-15 5.09E-15 8.26E-16 1.67E-15 8.67E-15 2.09E-15 -1.5035E-02 3.3474E-01 3.9586E-01 6.5235E-01 7.2641E-01 8.8769E-01 9.2794E-01 9.6487E-01 Non-SCF case, kpt 130 ( 0.22500 0.22500 0.45000), residuals and eigenvalues= 7.14E-16 1.44E-15 6.63E-15 3.13E-15 2.27E-15 1.83E-15 1.71E-15 5.01E-15 -2.2723E-02 3.4339E-01 4.0444E-01 6.6042E-01 7.3480E-01 8.8011E-01 9.2204E-01 9.5842E-01 Non-SCF case, kpt 131 ( 0.21875 0.21875 0.43750), residuals and eigenvalues= 1.82E-15 2.95E-15 4.21E-15 8.45E-16 5.54E-15 2.35E-15 2.12E-15 2.82E-15 -3.0211E-02 3.5223E-01 4.1318E-01 6.6868E-01 7.4333E-01 8.7274E-01 9.1630E-01 9.5213E-01 Non-SCF case, kpt 132 ( 0.21250 0.21250 0.42500), residuals and eigenvalues= 5.23E-15 5.34E-16 2.21E-15 1.07E-15 5.66E-15 6.51E-15 1.04E-15 1.47E-14 -3.7517E-02 3.6120E-01 4.2206E-01 6.7706E-01 7.5179E-01 8.6525E-01 9.1053E-01 9.4536E-01 Non-SCF case, kpt 133 ( 0.20625 0.20625 0.41250), residuals and eigenvalues= 9.14E-15 7.52E-16 8.46E-15 2.90E-15 1.28E-15 6.51E-15 1.12E-15 1.26E-14 -4.4602E-02 3.7044E-01 4.3111E-01 6.8568E-01 7.6057E-01 8.5827E-01 9.0513E-01 9.3944E-01 Non-SCF case, kpt 134 ( 0.20000 0.20000 0.40000), residuals and eigenvalues= 4.88E-16 1.09E-15 4.78E-15 8.39E-15 3.12E-15 8.25E-15 4.91E-15 3.13E-09 -5.1485E-02 3.7988E-01 4.4031E-01 6.9447E-01 7.6946E-01 8.5149E-01 8.9991E-01 9.3369E-01 Non-SCF case, kpt 135 ( 0.19375 0.19375 0.38750), residuals and eigenvalues= 5.29E-16 2.55E-16 4.57E-15 6.71E-15 4.88E-15 4.97E-15 6.35E-15 2.84E-09 -5.8166E-02 3.8951E-01 4.4964E-01 7.0343E-01 7.7846E-01 8.4492E-01 8.9487E-01 9.2810E-01 Non-SCF case, kpt 136 ( 0.18750 0.18750 0.37500), residuals and eigenvalues= 6.06E-16 3.90E-15 4.36E-15 4.10E-15 5.94E-15 9.60E-15 8.39E-15 2.71E-09 -6.4642E-02 3.9935E-01 4.5912E-01 7.1257E-01 7.8757E-01 8.3855E-01 8.8999E-01 9.2269E-01 Non-SCF case, kpt 137 ( 0.18125 0.18125 0.36250), residuals and eigenvalues= 5.93E-16 3.77E-15 3.75E-15 7.56E-15 3.43E-15 9.82E-15 6.04E-15 5.19E-10 -7.0877E-02 4.0978E-01 4.6897E-01 7.2296E-01 7.9726E-01 8.3334E-01 8.8572E-01 9.1768E-01 Non-SCF case, kpt 138 ( 0.17500 0.17500 0.35000), residuals and eigenvalues= 6.47E-16 7.54E-15 3.45E-15 2.58E-15 7.70E-15 1.83E-15 9.72E-15 1.38E-11 -7.6947E-02 4.2002E-01 4.7873E-01 7.3245E-01 8.0657E-01 8.2736E-01 8.8117E-01 9.1258E-01 Non-SCF case, kpt 139 ( 0.16875 0.16875 0.33750), residuals and eigenvalues= 4.05E-15 1.39E-15 1.47E-15 7.00E-16 2.31E-15 9.18E-15 3.22E-15 6.35E-15 -8.2810E-02 4.3046E-01 4.8861E-01 7.4209E-01 8.1595E-01 8.2159E-01 8.7682E-01 9.0765E-01 Non-SCF case, kpt 140 ( 0.16250 0.16250 0.32500), residuals and eigenvalues= 2.23E-15 1.33E-15 7.44E-15 5.62E-16 7.79E-15 6.75E-15 8.99E-15 7.99E-15 -8.8466E-02 4.4109E-01 4.9860E-01 7.5187E-01 8.1603E-01 8.2541E-01 8.7267E-01 9.0289E-01 Non-SCF case, kpt 141 ( 0.15625 0.15625 0.31250), residuals and eigenvalues= 7.64E-15 1.42E-15 4.12E-15 4.38E-16 2.98E-15 5.22E-15 3.07E-15 6.20E-15 -9.3922E-02 4.5185E-01 5.0866E-01 7.6148E-01 8.1018E-01 8.3493E-01 8.6820E-01 8.9804E-01 Non-SCF case, kpt 142 ( 0.15000 0.15000 0.30000), residuals and eigenvalues= 2.21E-15 1.19E-15 7.75E-15 3.11E-16 4.16E-15 3.29E-15 2.35E-15 2.72E-15 -9.9174E-02 4.6285E-01 5.1888E-01 7.7147E-01 8.0503E-01 8.4450E-01 8.6450E-01 8.9360E-01 Non-SCF case, kpt 143 ( 0.14375 0.14375 0.28750), residuals and eigenvalues= 5.69E-16 8.34E-16 4.79E-15 6.17E-15 4.34E-15 5.75E-15 1.07E-15 6.66E-15 -1.0420E-01 4.7405E-01 5.2920E-01 7.8152E-01 8.0008E-01 8.5410E-01 8.6106E-01 8.8936E-01 Non-SCF case, kpt 144 ( 0.13750 0.13750 0.27500), residuals and eigenvalues= 4.06E-15 4.93E-15 2.57E-15 1.90E-15 3.00E-15 1.53E-15 8.97E-11 5.06E-15 -1.0902E-01 4.8544E-01 5.3960E-01 7.9158E-01 7.9535E-01 8.5795E-01 8.6372E-01 8.8528E-01 Non-SCF case, kpt 145 ( 0.13125 0.13125 0.26250), residuals and eigenvalues= 4.33E-15 3.29E-15 9.70E-16 1.68E-15 3.28E-15 1.86E-15 7.51E-12 1.82E-15 -1.1363E-01 4.9702E-01 5.5009E-01 7.9082E-01 8.0151E-01 8.5528E-01 8.7334E-01 8.8137E-01 Non-SCF case, kpt 146 ( 0.12500 0.12500 0.25000), residuals and eigenvalues= 2.98E-15 4.15E-15 3.77E-15 4.46E-15 5.51E-15 3.88E-15 2.80E-14 5.27E-13 -1.1803E-01 5.0879E-01 5.6066E-01 7.8650E-01 8.1107E-01 8.5330E-01 8.7762E-01 8.8293E-01 Non-SCF case, kpt 147 ( 0.11875 0.11875 0.23750), residuals and eigenvalues= 4.03E-15 5.62E-15 5.01E-15 3.16E-15 6.35E-15 3.28E-15 2.55E-15 9.53E-09 -1.2222E-01 5.2073E-01 5.7128E-01 7.8239E-01 8.1969E-01 8.5256E-01 8.7404E-01 8.9243E-01 Non-SCF case, kpt 148 ( 0.11250 0.11250 0.22500), residuals and eigenvalues= 1.73E-15 4.12E-15 2.72E-15 6.09E-15 5.70E-15 1.65E-15 5.62E-13 1.15E-07 -1.2619E-01 5.3286E-01 5.8196E-01 7.7849E-01 8.2624E-01 8.5418E-01 8.7061E-01 9.0173E-01 Non-SCF case, kpt 149 ( 0.10625 0.10625 0.21250), residuals and eigenvalues= 4.28E-16 1.31E-15 7.41E-15 3.28E-15 5.28E-15 4.31E-15 9.81E-13 1.55E-05 -1.2996E-01 5.4515E-01 5.9267E-01 7.7480E-01 8.2959E-01 8.5908E-01 8.6734E-01 9.1023E-01 Non-SCF case, kpt 150 ( 0.10000 0.10000 0.20000), residuals and eigenvalues= 1.68E-15 3.24E-15 2.98E-15 2.62E-15 2.07E-15 5.57E-15 3.37E-15 1.04E-04 -1.3351E-01 5.5762E-01 6.0341E-01 7.7131E-01 8.3024E-01 8.6422E-01 8.6714E-01 9.1192E-01 Non-SCF case, kpt 151 ( 0.09375 0.09375 0.18750), residuals and eigenvalues= 2.79E-15 8.00E-15 6.30E-15 5.47E-15 7.36E-15 6.21E-15 6.61E-15 3.50E-06 -1.3685E-01 5.7024E-01 6.1416E-01 7.6804E-01 8.2949E-01 8.6124E-01 8.7684E-01 9.0616E-01 Non-SCF case, kpt 152 ( 0.08750 0.08750 0.17500), residuals and eigenvalues= 6.48E-15 2.15E-15 2.71E-15 4.53E-15 1.44E-15 8.68E-15 6.83E-15 9.00E-08 -1.3997E-01 5.8302E-01 6.2490E-01 7.6498E-01 8.2817E-01 8.5840E-01 8.8734E-01 8.9971E-01 Non-SCF case, kpt 153 ( 0.08125 0.08125 0.16250), residuals and eigenvalues= 1.18E-15 9.71E-15 8.02E-15 2.77E-15 4.60E-15 6.40E-15 1.47E-08 2.05E-15 -1.4288E-01 5.9594E-01 6.3561E-01 7.6213E-01 8.2664E-01 8.5567E-01 8.9306E-01 8.9825E-01 Non-SCF case, kpt 154 ( 0.07500 0.07500 0.15000), residuals and eigenvalues= 1.89E-15 8.97E-15 6.59E-15 7.91E-15 8.80E-15 8.01E-15 2.17E-13 4.00E-12 -1.4558E-01 6.0945E-01 6.4638E-01 7.5949E-01 8.2506E-01 8.5310E-01 8.8633E-01 9.0937E-01 Non-SCF case, kpt 155 ( 0.06875 0.06875 0.13750), residuals and eigenvalues= 3.71E-15 5.79E-15 2.42E-15 6.91E-15 9.77E-15 8.87E-15 1.95E-14 6.16E-12 -1.4806E-01 6.2261E-01 6.5696E-01 7.5706E-01 8.2352E-01 8.5056E-01 8.7944E-01 9.2057E-01 Non-SCF case, kpt 156 ( 0.06250 0.06250 0.12500), residuals and eigenvalues= 7.63E-15 2.24E-15 4.31E-15 4.38E-15 3.52E-15 6.49E-15 6.72E-14 5.55E-11 -1.5033E-01 6.3586E-01 6.6744E-01 7.5484E-01 8.2206E-01 8.4806E-01 8.7247E-01 9.3176E-01 Non-SCF case, kpt 157 ( 0.05625 0.05625 0.11250), residuals and eigenvalues= 6.35E-16 6.23E-15 7.29E-15 5.80E-15 2.62E-15 9.04E-15 6.87E-15 1.91E-10 -1.5238E-01 6.4915E-01 6.7777E-01 7.5283E-01 8.2071E-01 8.4556E-01 8.6542E-01 9.4284E-01 Non-SCF case, kpt 158 ( 0.05000 0.05000 0.10000), residuals and eigenvalues= 5.75E-16 2.37E-15 1.91E-15 3.09E-15 2.31E-15 6.26E-15 6.99E-15 5.58E-10 -1.5421E-01 6.6310E-01 6.8842E-01 7.5111E-01 8.1948E-01 8.4305E-01 8.5850E-01 9.5432E-01 Non-SCF case, kpt 159 ( 0.04375 0.04375 0.08750), residuals and eigenvalues= 8.66E-15 4.30E-15 5.80E-15 3.94E-15 6.70E-15 9.92E-15 1.07E-15 1.68E-13 -1.5583E-01 6.7634E-01 6.9834E-01 7.4952E-01 8.1838E-01 8.4030E-01 8.5132E-01 9.3930E-01 Non-SCF case, kpt 160 ( 0.03750 0.03750 0.07500), residuals and eigenvalues= 5.49E-15 2.27E-15 1.33E-15 7.02E-15 9.46E-15 6.68E-15 8.97E-15 3.97E-14 -1.5724E-01 6.8943E-01 7.0790E-01 7.4815E-01 8.1742E-01 8.3726E-01 8.4418E-01 9.2569E-01 Non-SCF case, kpt 161 ( 0.03125 0.03125 0.06250), residuals and eigenvalues= 2.50E-15 1.35E-15 4.69E-15 9.07E-15 4.50E-15 7.86E-15 4.20E-15 9.75E-15 -1.5843E-01 7.0219E-01 7.1698E-01 7.4698E-01 8.1660E-01 8.3375E-01 8.3719E-01 9.1340E-01 Non-SCF case, kpt 162 ( 0.02500 0.02500 0.05000), residuals and eigenvalues= 5.29E-16 6.71E-16 2.47E-15 1.45E-15 2.54E-15 7.50E-15 1.39E-14 3.61E-15 -1.5941E-01 7.1439E-01 7.2539E-01 7.4603E-01 8.1593E-01 8.2965E-01 8.3052E-01 9.0280E-01 Non-SCF case, kpt 163 ( 0.01875 0.01875 0.03750), residuals and eigenvalues= 9.52E-16 1.43E-15 1.86E-15 2.70E-15 8.72E-15 2.82E-15 4.11E-15 4.83E-15 -1.6016E-01 7.2561E-01 7.3283E-01 7.4529E-01 8.1540E-01 8.2445E-01 8.2498E-01 8.9431E-01 Non-SCF case, kpt 164 ( 0.01250 0.01250 0.02500), residuals and eigenvalues= 9.26E-15 2.40E-15 1.31E-15 2.93E-15 1.28E-15 4.13E-15 4.01E-15 5.92E-15 -1.6071E-01 7.3514E-01 7.3886E-01 7.4476E-01 8.1503E-01 8.1941E-01 8.2018E-01 8.8819E-01 Non-SCF case, kpt 165 ( 0.00625 0.00625 0.01250), residuals and eigenvalues= 9.42E-15 4.22E-15 7.56E-15 2.12E-15 6.89E-15 3.51E-15 4.75E-15 1.65E-15 -1.6103E-01 7.4185E-01 7.4290E-01 7.4444E-01 8.1480E-01 8.1597E-01 8.1628E-01 8.8454E-01 Non-SCF case, kpt 166 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 5.42E-15 1.85E-15 1.82E-15 1.80E-15 9.31E-16 1.02E-15 2.98E-15 1.15E-12 -1.6114E-01 7.4433E-01 7.4434E-01 7.4434E-01 8.1472E-01 8.1472E-01 8.1474E-01 8.8333E-01 Non-SCF case, kpt 167 ( 0.01020 0.01020 0.01020), residuals and eigenvalues= 1.74E-15 1.53E-15 4.25E-16 3.80E-16 7.13E-15 7.52E-15 5.67E-15 3.57E-15 -1.6103E-01 7.4135E-01 7.4392E-01 7.4392E-01 8.1531E-01 8.1531E-01 8.1641E-01 8.8454E-01 Non-SCF case, kpt 168 ( 0.02041 0.02041 0.02041), residuals and eigenvalues= 1.17E-15 9.99E-15 1.36E-15 6.30E-15 6.59E-15 6.65E-15 8.72E-15 1.17E-15 -1.6071E-01 7.3339E-01 7.4273E-01 7.4273E-01 8.1704E-01 8.1704E-01 8.2039E-01 8.8824E-01 Non-SCF case, kpt 169 ( 0.03061 0.03061 0.03061), residuals and eigenvalues= 6.55E-15 5.61E-15 7.35E-16 3.56E-15 7.55E-15 5.02E-15 2.34E-15 2.73E-15 -1.6016E-01 7.2221E-01 7.4085E-01 7.4085E-01 8.1980E-01 8.1980E-01 8.2483E-01 8.9453E-01 Non-SCF case, kpt 170 ( 0.04082 0.04082 0.04082), residuals and eigenvalues= 3.30E-15 3.75E-15 4.34E-15 7.93E-15 4.20E-15 5.44E-15 2.83E-15 9.66E-15 -1.5941E-01 7.0912E-01 7.3844E-01 7.3844E-01 8.2344E-01 8.2344E-01 8.2849E-01 9.0331E-01 Non-SCF case, kpt 171 ( 0.05102 0.05102 0.05102), residuals and eigenvalues= 8.91E-17 9.01E-15 1.27E-15 2.47E-15 5.52E-15 4.71E-15 9.15E-15 5.47E-15 -1.5843E-01 6.9492E-01 7.3563E-01 7.3563E-01 8.2783E-01 8.2783E-01 8.3097E-01 9.1421E-01 Non-SCF case, kpt 172 ( 0.06122 0.06122 0.06122), residuals and eigenvalues= 1.60E-16 2.32E-15 8.92E-15 5.45E-15 5.34E-15 7.63E-15 3.86E-15 3.17E-14 -1.5724E-01 6.8004E-01 7.3255E-01 7.3255E-01 8.3237E-01 8.3282E-01 8.3282E-01 9.2672E-01 Non-SCF case, kpt 173 ( 0.07143 0.07143 0.07143), residuals and eigenvalues= 5.58E-16 6.02E-15 2.50E-15 2.30E-15 5.70E-15 5.95E-15 8.69E-15 7.55E-09 -1.5584E-01 6.6474E-01 7.2931E-01 7.2931E-01 8.3291E-01 8.3831E-01 8.3831E-01 9.4035E-01 Non-SCF case, kpt 174 ( 0.08163 0.08163 0.08163), residuals and eigenvalues= 4.35E-15 8.04E-15 9.51E-15 3.00E-15 3.01E-15 3.42E-15 4.96E-15 3.30E-06 -1.5422E-01 6.4835E-01 7.2595E-01 7.2595E-01 8.3270E-01 8.4419E-01 8.4419E-01 9.7166E-01 Non-SCF case, kpt 175 ( 0.09184 0.09184 0.09184), residuals and eigenvalues= 8.42E-16 8.75E-15 4.07E-15 7.07E-16 6.52E-15 3.69E-15 1.81E-15 9.98E-14 -1.5238E-01 6.3267E-01 7.2259E-01 7.2259E-01 8.3212E-01 8.5041E-01 8.5041E-01 9.6407E-01 Non-SCF case, kpt 176 ( 0.10204 0.10204 0.10204), residuals and eigenvalues= 1.38E-16 1.40E-15 1.97E-15 7.93E-15 7.26E-15 9.02E-15 3.07E-15 2.16E-14 -1.5033E-01 6.1692E-01 7.1924E-01 7.1924E-01 8.3121E-01 8.5688E-01 8.5688E-01 9.5630E-01 Non-SCF case, kpt 177 ( 0.11224 0.11224 0.11224), residuals and eigenvalues= 4.55E-15 5.49E-15 7.35E-16 7.30E-15 4.50E-15 4.56E-15 7.68E-15 5.01E-15 -1.4806E-01 6.0112E-01 7.1594E-01 7.1594E-01 8.3005E-01 8.6350E-01 8.6350E-01 9.4852E-01 Non-SCF case, kpt 178 ( 0.12245 0.12245 0.12245), residuals and eigenvalues= 1.43E-16 1.42E-15 1.02E-15 6.94E-15 6.21E-15 6.04E-15 5.62E-15 4.77E-15 -1.4558E-01 5.8534E-01 7.1272E-01 7.1272E-01 8.2872E-01 8.7014E-01 8.7014E-01 9.4091E-01 Non-SCF case, kpt 179 ( 0.13265 0.13265 0.13265), residuals and eigenvalues= 2.47E-15 5.24E-16 2.73E-15 8.14E-15 4.47E-15 5.89E-15 1.78E-15 7.99E-15 -1.4289E-01 5.6958E-01 7.0959E-01 7.0959E-01 8.2727E-01 8.7656E-01 8.7656E-01 9.3373E-01 Non-SCF case, kpt 180 ( 0.14286 0.14286 0.14286), residuals and eigenvalues= 6.70E-15 7.44E-15 3.65E-15 5.76E-15 5.20E-15 7.36E-15 5.73E-15 7.00E-15 -1.3998E-01 5.5388E-01 7.0657E-01 7.0657E-01 8.2575E-01 8.8227E-01 8.8227E-01 9.2750E-01 Non-SCF case, kpt 181 ( 0.15306 0.15306 0.15306), residuals and eigenvalues= 5.99E-16 7.66E-15 1.30E-15 1.82E-15 2.80E-15 6.66E-15 6.15E-15 3.31E-15 -1.3685E-01 5.3825E-01 7.0368E-01 7.0368E-01 8.2417E-01 8.8629E-01 8.8629E-01 9.2323E-01 Non-SCF case, kpt 182 ( 0.16327 0.16327 0.16327), residuals and eigenvalues= 1.90E-15 6.14E-15 3.44E-15 1.09E-15 4.84E-15 8.07E-15 3.91E-15 5.93E-15 -1.3353E-01 5.2267E-01 7.0012E-01 7.0012E-01 8.2250E-01 8.8675E-01 8.8675E-01 9.2192E-01 Non-SCF case, kpt 183 ( 0.17347 0.17347 0.17347), residuals and eigenvalues= 4.47E-15 2.40E-15 3.76E-15 9.67E-15 4.02E-15 9.23E-15 5.21E-15 8.59E-15 -1.2998E-01 5.0723E-01 6.9752E-01 6.9752E-01 8.2094E-01 8.8384E-01 8.8384E-01 9.2511E-01 Non-SCF case, kpt 184 ( 0.18367 0.18367 0.18367), residuals and eigenvalues= 9.00E-15 3.16E-15 3.53E-15 8.32E-15 2.59E-15 4.98E-15 7.73E-14 5.10E-15 -1.2622E-01 4.9189E-01 6.9506E-01 6.9506E-01 8.1940E-01 8.7849E-01 8.7849E-01 9.3104E-01 Non-SCF case, kpt 185 ( 0.19388 0.19388 0.19388), residuals and eigenvalues= 2.74E-15 8.96E-15 6.03E-15 4.09E-15 1.66E-15 4.07E-15 7.44E-14 1.29E-13 -1.2224E-01 4.7667E-01 6.9276E-01 6.9276E-01 8.1792E-01 8.7196E-01 8.7196E-01 9.3846E-01 Non-SCF case, kpt 186 ( 0.20408 0.20408 0.20408), residuals and eigenvalues= 6.77E-15 8.27E-15 3.51E-15 3.97E-15 9.67E-15 5.03E-15 2.77E-14 3.81E-11 -1.1806E-01 4.6158E-01 6.9061E-01 6.9061E-01 8.1652E-01 8.6491E-01 8.6491E-01 9.4672E-01 Non-SCF case, kpt 187 ( 0.21429 0.21429 0.21429), residuals and eigenvalues= 8.66E-16 7.98E-15 4.22E-15 3.22E-15 6.44E-15 2.26E-15 3.55E-15 8.71E-10 -1.1366E-01 4.4661E-01 6.8862E-01 6.8862E-01 8.1520E-01 8.5764E-01 8.5764E-01 9.5552E-01 Non-SCF case, kpt 188 ( 0.22449 0.22449 0.22449), residuals and eigenvalues= 6.33E-16 8.33E-15 4.16E-15 9.21E-15 9.44E-16 9.37E-15 2.60E-15 9.30E-05 -1.0904E-01 4.3179E-01 6.8686E-01 6.8686E-01 8.1443E-01 8.5053E-01 8.5053E-01 9.6604E-01 Non-SCF case, kpt 189 ( 0.23469 0.23469 0.23469), residuals and eigenvalues= 3.37E-15 1.99E-15 6.11E-15 4.04E-15 3.70E-15 2.46E-15 3.57E-15 7.63E-04 -1.0423E-01 4.1710E-01 6.8520E-01 6.8520E-01 8.1331E-01 8.4320E-01 8.4320E-01 9.7841E-01 Non-SCF case, kpt 190 ( 0.24490 0.24490 0.24490), residuals and eigenvalues= 1.80E-15 4.40E-15 2.21E-15 5.22E-16 4.07E-15 3.06E-15 3.50E-15 2.14E-07 -9.9202E-02 4.0235E-01 6.8369E-01 6.8369E-01 8.1217E-01 8.3593E-01 8.3593E-01 9.8380E-01 Non-SCF case, kpt 191 ( 0.25510 0.25510 0.25510), residuals and eigenvalues= 1.10E-15 8.74E-15 6.07E-15 2.17E-15 5.49E-15 7.24E-15 1.85E-14 1.65E-07 -9.3966E-02 3.8796E-01 6.8236E-01 6.8236E-01 8.1129E-01 8.2875E-01 8.2875E-01 9.7678E-01 Non-SCF case, kpt 192 ( 0.26531 0.26531 0.26531), residuals and eigenvalues= 1.54E-15 3.34E-15 8.39E-15 9.07E-15 2.30E-15 5.86E-15 7.60E-15 2.48E-08 -8.8501E-02 3.7374E-01 6.8120E-01 6.8120E-01 8.1102E-01 8.2171E-01 8.2171E-01 9.7015E-01 Non-SCF case, kpt 193 ( 0.27551 0.27551 0.27551), residuals and eigenvalues= 6.05E-16 8.29E-15 1.81E-15 3.72E-15 7.09E-15 3.46E-15 5.70E-15 1.37E-08 -8.2846E-02 3.5966E-01 6.8021E-01 6.8021E-01 8.1041E-01 8.1478E-01 8.1478E-01 9.6330E-01 Non-SCF case, kpt 194 ( 0.28571 0.28571 0.28571), residuals and eigenvalues= 1.25E-15 4.05E-16 2.42E-15 6.57E-15 3.57E-15 1.72E-15 1.83E-15 6.46E-09 -7.6984E-02 3.4573E-01 6.7939E-01 6.7939E-01 8.0799E-01 8.0799E-01 8.0995E-01 9.5653E-01 Non-SCF case, kpt 195 ( 0.29592 0.29592 0.29592), residuals and eigenvalues= 2.24E-15 9.08E-16 2.74E-15 1.96E-15 2.48E-15 1.57E-15 3.25E-15 2.53E-09 -7.0916E-02 3.3197E-01 6.7874E-01 6.7874E-01 8.0136E-01 8.0136E-01 8.0965E-01 9.4985E-01 Non-SCF case, kpt 196 ( 0.30612 0.30612 0.30612), residuals and eigenvalues= 3.73E-15 3.12E-15 2.83E-15 3.19E-15 1.46E-15 9.50E-15 4.28E-15 9.58E-10 -6.4642E-02 3.1837E-01 6.7827E-01 6.7827E-01 7.9488E-01 7.9488E-01 8.0951E-01 9.4327E-01 Non-SCF case, kpt 197 ( 0.31633 0.31633 0.31633), residuals and eigenvalues= 4.67E-15 2.99E-15 1.21E-15 9.99E-15 2.08E-15 4.36E-15 3.22E-15 4.12E-13 -5.8164E-02 3.0493E-01 6.7797E-01 6.7797E-01 7.8856E-01 7.8856E-01 8.0953E-01 9.3680E-01 Non-SCF case, kpt 198 ( 0.32653 0.32653 0.32653), residuals and eigenvalues= 1.98E-15 4.54E-15 4.24E-15 3.12E-15 8.91E-15 4.88E-15 6.80E-15 2.18E-13 -5.1498E-02 2.9160E-01 6.7783E-01 6.7783E-01 7.8200E-01 7.8200E-01 8.0963E-01 9.3042E-01 Non-SCF case, kpt 199 ( 0.33673 0.33673 0.33673), residuals and eigenvalues= 7.35E-16 1.86E-15 9.04E-16 7.39E-16 1.43E-15 9.12E-15 5.61E-15 1.01E-13 -4.4613E-02 2.7851E-01 6.7787E-01 6.7787E-01 7.7604E-01 7.7604E-01 8.0998E-01 9.2420E-01 Non-SCF case, kpt 200 ( 0.34694 0.34694 0.34694), residuals and eigenvalues= 5.44E-15 6.55E-16 1.20E-15 2.18E-15 8.39E-15 4.21E-15 2.52E-15 2.67E-15 -3.7513E-02 2.6559E-01 6.7812E-01 6.7812E-01 7.7024E-01 7.7024E-01 8.1064E-01 9.1824E-01 Non-SCF case, kpt 201 ( 0.35714 0.35714 0.35714), residuals and eigenvalues= 8.76E-16 6.65E-15 5.09E-15 1.64E-15 6.78E-15 3.37E-15 1.63E-15 6.54E-15 -3.0223E-02 2.5284E-01 6.7851E-01 6.7851E-01 7.6462E-01 7.6462E-01 8.1134E-01 9.1229E-01 Non-SCF case, kpt 202 ( 0.36735 0.36735 0.36735), residuals and eigenvalues= 6.08E-16 8.31E-15 1.70E-15 7.33E-15 6.85E-15 9.54E-15 1.37E-14 2.48E-13 -2.2733E-02 2.4026E-01 6.7908E-01 6.7908E-01 7.5918E-01 7.5918E-01 8.1221E-01 9.0650E-01 Non-SCF case, kpt 203 ( 0.37755 0.37755 0.37755), residuals and eigenvalues= 5.77E-16 1.16E-15 2.54E-15 9.54E-15 1.20E-15 6.17E-16 5.77E-15 2.08E-14 -1.5045E-02 2.2786E-01 6.7982E-01 6.7982E-01 7.5392E-01 7.5392E-01 8.1325E-01 9.0087E-01 Non-SCF case, kpt 204 ( 0.38776 0.38776 0.38776), residuals and eigenvalues= 1.36E-15 8.76E-16 3.16E-15 8.30E-16 3.90E-15 3.15E-15 4.95E-15 1.58E-15 -7.1579E-03 2.1563E-01 6.8074E-01 6.8074E-01 7.4884E-01 7.4884E-01 8.1447E-01 8.9541E-01 Non-SCF case, kpt 205 ( 0.39796 0.39796 0.39796), residuals and eigenvalues= 6.87E-16 3.26E-16 6.44E-16 1.16E-15 2.68E-15 8.53E-15 9.69E-15 7.21E-15 9.2510E-04 2.0359E-01 6.8183E-01 6.8183E-01 7.4395E-01 7.4395E-01 8.1586E-01 8.9012E-01 Non-SCF case, kpt 206 ( 0.40816 0.40816 0.40816), residuals and eigenvalues= 2.49E-15 1.08E-15 8.25E-15 1.77E-15 2.25E-15 5.13E-15 2.94E-15 5.29E-15 9.2027E-03 1.9173E-01 6.8309E-01 6.8309E-01 7.3925E-01 7.3925E-01 8.1741E-01 8.8503E-01 Non-SCF case, kpt 207 ( 0.41837 0.41837 0.41837), residuals and eigenvalues= 6.07E-15 2.89E-15 6.19E-15 1.07E-15 3.93E-15 6.19E-15 5.82E-15 3.64E-15 1.7673E-02 1.8005E-01 6.8452E-01 6.8452E-01 7.3474E-01 7.3474E-01 8.1912E-01 8.8015E-01 Non-SCF case, kpt 208 ( 0.42857 0.42857 0.42857), residuals and eigenvalues= 2.25E-15 6.83E-15 3.31E-15 1.73E-15 5.28E-15 7.03E-15 7.57E-15 2.34E-15 2.6332E-02 1.6856E-01 6.8611E-01 6.8611E-01 7.3042E-01 7.3042E-01 8.2096E-01 8.7549E-01 Non-SCF case, kpt 209 ( 0.43878 0.43878 0.43878), residuals and eigenvalues= 5.29E-15 2.77E-16 3.78E-15 2.95E-15 6.96E-15 1.15E-15 2.86E-15 1.95E-15 3.5177E-02 1.5726E-01 6.8785E-01 6.8785E-01 7.2632E-01 7.2632E-01 8.2292E-01 8.7108E-01 Non-SCF case, kpt 210 ( 0.44898 0.44898 0.44898), residuals and eigenvalues= 3.98E-15 1.61E-16 6.84E-15 8.43E-15 2.44E-15 6.32E-15 1.44E-15 9.67E-15 4.4200E-02 1.4616E-01 6.8974E-01 6.8974E-01 7.2243E-01 7.2243E-01 8.2497E-01 8.6695E-01 Non-SCF case, kpt 211 ( 0.45918 0.45918 0.45918), residuals and eigenvalues= 1.86E-15 7.25E-15 1.76E-15 2.67E-15 1.45E-15 3.37E-15 2.89E-15 5.86E-15 5.3387E-02 1.3527E-01 6.9174E-01 6.9174E-01 7.1879E-01 7.1879E-01 8.2703E-01 8.6318E-01 Non-SCF case, kpt 212 ( 0.46939 0.46939 0.46939), residuals and eigenvalues= 4.41E-15 2.47E-15 3.57E-15 9.13E-15 3.12E-15 7.13E-16 2.11E-15 3.74E-15 6.2709E-02 1.2463E-01 6.9382E-01 6.9382E-01 7.1544E-01 7.1544E-01 8.2903E-01 8.5986E-01 Non-SCF case, kpt 213 ( 0.47959 0.47959 0.47959), residuals and eigenvalues= 5.72E-15 4.52E-16 5.79E-15 7.10E-15 5.18E-15 5.21E-15 9.22E-15 8.33E-14 7.2084E-02 1.1431E-01 6.9584E-01 6.9584E-01 7.1251E-01 7.1251E-01 8.3078E-01 8.5716E-01 Non-SCF case, kpt 214 ( 0.48980 0.48980 0.48980), residuals and eigenvalues= 8.14E-15 1.67E-15 3.04E-15 3.38E-15 7.58E-15 1.76E-15 1.12E-15 8.83E-15 8.1155E-02 1.0468E-01 6.9754E-01 6.9754E-01 7.1026E-01 7.1026E-01 8.3204E-01 8.5532E-01 Non-SCF case, kpt 215 ( 0.50000 0.50000 0.50000), residuals and eigenvalues= 4.54E-16 9.66E-16 2.04E-15 1.46E-15 2.81E-16 5.63E-16 8.21E-16 2.39E-15 8.6778E-02 9.8813E-02 6.9749E-01 6.9749E-01 7.0918E-01 7.0918E-01 8.3248E-01 8.5463E-01 Non-SCF case, kpt 216 ( 0.50357 0.49286 0.50357), residuals and eigenvalues= 7.32E-15 6.58E-15 3.63E-15 8.83E-15 2.29E-15 3.42E-15 1.33E-15 6.05E-15 8.6896E-02 9.8933E-02 6.9207E-01 6.9349E-01 7.1289E-01 7.1407E-01 8.3407E-01 8.5567E-01 Non-SCF case, kpt 217 ( 0.50714 0.48571 0.50714), residuals and eigenvalues= 9.33E-15 1.29E-15 8.09E-15 5.90E-15 7.94E-16 4.11E-15 4.31E-15 3.14E-16 8.7200E-02 9.9251E-02 6.8157E-01 6.8604E-01 7.1710E-01 7.2232E-01 8.3867E-01 8.5870E-01 Non-SCF case, kpt 218 ( 0.51071 0.47857 0.51071), residuals and eigenvalues= 9.88E-16 3.14E-15 2.90E-15 8.71E-15 2.24E-15 2.11E-15 8.06E-15 2.18E-14 8.7690E-02 9.9766E-02 6.6901E-01 6.7824E-01 7.1911E-01 7.3104E-01 8.4579E-01 8.6367E-01 Non-SCF case, kpt 219 ( 0.51429 0.47143 0.51429), residuals and eigenvalues= 3.56E-15 3.37E-15 7.62E-15 6.81E-16 3.87E-15 2.48E-15 9.75E-15 2.92E-14 8.8375E-02 1.0049E-01 6.5541E-01 6.7050E-01 7.1896E-01 7.4007E-01 8.5464E-01 8.7072E-01 Non-SCF case, kpt 220 ( 0.51786 0.46429 0.51786), residuals and eigenvalues= 3.62E-15 7.87E-16 8.94E-16 3.25E-15 7.73E-16 9.63E-15 1.30E-14 1.04E-13 8.9255E-02 1.0142E-01 6.4113E-01 6.6290E-01 7.1703E-01 7.4934E-01 8.6414E-01 8.8017E-01 Non-SCF case, kpt 221 ( 0.52143 0.45714 0.52143), residuals and eigenvalues= 3.61E-15 7.11E-15 1.41E-15 5.17E-15 4.81E-15 1.19E-15 6.87E-14 2.72E-13 9.0331E-02 1.0255E-01 6.2642E-01 6.5545E-01 7.1377E-01 7.5883E-01 8.7346E-01 8.9216E-01 Non-SCF case, kpt 222 ( 0.52500 0.45000 0.52500), residuals and eigenvalues= 2.87E-15 4.63E-15 9.64E-15 3.62E-15 5.29E-15 2.91E-15 1.35E-12 3.21E-12 9.1602E-02 1.0389E-01 6.1144E-01 6.4817E-01 7.0956E-01 7.6851E-01 8.8252E-01 9.0623E-01 Non-SCF case, kpt 223 ( 0.52857 0.44286 0.52857), residuals and eigenvalues= 2.71E-15 2.64E-15 1.05E-15 3.22E-15 2.98E-15 2.83E-15 3.13E-12 9.70E-12 9.3067E-02 1.0544E-01 5.9629E-01 6.4106E-01 7.0469E-01 7.7839E-01 8.9153E-01 9.2172E-01 Non-SCF case, kpt 224 ( 0.53214 0.43571 0.53214), residuals and eigenvalues= 6.61E-15 3.05E-15 8.16E-15 7.76E-15 7.84E-16 3.58E-15 5.99E-12 1.40E-11 9.4728E-02 1.0719E-01 5.8106E-01 6.3413E-01 6.9938E-01 7.8846E-01 9.0064E-01 9.3819E-01 Non-SCF case, kpt 225 ( 0.53571 0.42857 0.53571), residuals and eigenvalues= 4.27E-15 1.48E-16 1.19E-15 2.58E-15 9.86E-15 4.54E-15 9.57E-12 3.18E-11 9.6584E-02 1.0915E-01 5.6581E-01 6.2739E-01 6.9379E-01 7.9871E-01 9.0989E-01 9.5534E-01 Non-SCF case, kpt 226 ( 0.53929 0.42143 0.53929), residuals and eigenvalues= 3.42E-15 4.84E-15 9.61E-16 5.35E-15 5.24E-15 5.14E-15 9.24E-12 6.01E-11 9.8635E-02 1.1130E-01 5.5057E-01 6.2082E-01 6.8802E-01 8.0915E-01 9.1929E-01 9.7300E-01 Non-SCF case, kpt 227 ( 0.54286 0.41429 0.54286), residuals and eigenvalues= 3.42E-15 6.81E-16 3.06E-15 7.78E-15 4.44E-15 2.26E-15 1.33E-11 3.51E-11 1.0088E-01 1.1362E-01 5.3498E-01 6.1444E-01 6.8208E-01 8.1978E-01 9.2880E-01 9.9075E-01 Non-SCF case, kpt 228 ( 0.54643 0.40714 0.54643), residuals and eigenvalues= 5.20E-16 6.66E-16 2.98E-15 1.08E-15 9.41E-15 1.61E-15 3.82E-11 5.18E-13 1.0332E-01 1.1618E-01 5.1989E-01 6.0824E-01 6.7618E-01 8.3059E-01 9.3838E-01 1.0090E+00 Non-SCF case, kpt 229 ( 0.55000 0.40000 0.55000), residuals and eigenvalues= 1.01E-15 1.75E-15 5.63E-15 2.88E-15 5.33E-15 5.33E-15 2.25E-12 1.62E-09 1.0597E-01 1.1894E-01 5.0491E-01 6.0225E-01 6.7039E-01 8.4182E-01 9.4802E-01 1.0277E+00 Non-SCF case, kpt 230 ( 0.55357 0.39286 0.55357), residuals and eigenvalues= 8.31E-15 2.70E-15 6.05E-16 9.15E-16 2.76E-15 5.64E-15 2.58E-11 2.00E-07 1.0880E-01 1.2189E-01 4.9003E-01 5.9640E-01 6.6454E-01 8.5299E-01 9.5755E-01 1.0461E+00 Non-SCF case, kpt 231 ( 0.55714 0.38571 0.55714), residuals and eigenvalues= 3.78E-16 7.52E-15 3.62E-15 3.36E-15 7.65E-16 5.96E-15 5.59E-14 3.97E-07 1.1182E-01 1.2503E-01 4.7528E-01 5.9075E-01 6.5877E-01 8.6434E-01 9.6688E-01 1.0638E+00 Non-SCF case, kpt 232 ( 0.56071 0.37857 0.56071), residuals and eigenvalues= 1.44E-15 6.73E-15 1.58E-15 4.98E-16 1.68E-15 1.83E-15 3.56E-12 1.75E-05 1.1504E-01 1.2837E-01 4.6067E-01 5.8527E-01 6.5309E-01 8.7588E-01 9.7581E-01 1.0765E+00 Non-SCF case, kpt 233 ( 0.56429 0.37143 0.56429), residuals and eigenvalues= 1.89E-15 1.17E-16 1.03E-15 9.70E-15 1.97E-15 1.96E-15 1.15E-10 5.00E-07 1.1850E-01 1.3191E-01 4.4622E-01 5.7999E-01 6.4760E-01 8.8809E-01 9.8399E-01 1.0733E+00 Non-SCF case, kpt 234 ( 0.56786 0.36429 0.56786), residuals and eigenvalues= 1.43E-15 7.44E-15 6.49E-15 5.54E-15 1.50E-15 8.28E-15 2.46E-11 2.20E-08 1.2211E-01 1.3562E-01 4.3192E-01 5.7488E-01 6.4215E-01 8.9998E-01 9.9090E-01 1.0663E+00 Non-SCF case, kpt 235 ( 0.57143 0.35714 0.57143), residuals and eigenvalues= 1.04E-15 5.68E-15 3.02E-15 3.91E-15 1.54E-15 4.40E-15 2.25E-15 1.62E-09 1.2591E-01 1.3952E-01 4.1778E-01 5.6995E-01 6.3684E-01 9.1204E-01 9.9558E-01 1.0610E+00 Non-SCF case, kpt 236 ( 0.57500 0.35000 0.57500), residuals and eigenvalues= 8.20E-15 4.73E-15 1.41E-15 1.88E-15 3.46E-15 3.79E-15 2.28E-11 3.94E-08 1.2990E-01 1.4360E-01 4.0383E-01 5.6520E-01 6.3167E-01 9.2428E-01 9.9688E-01 1.0588E+00 Non-SCF case, kpt 237 ( 0.57857 0.34286 0.57857), residuals and eigenvalues= 5.10E-15 4.44E-15 6.49E-16 6.85E-15 5.30E-15 8.91E-15 9.21E-11 2.09E-08 1.3408E-01 1.4785E-01 3.9006E-01 5.6063E-01 6.2666E-01 9.3668E-01 9.9426E-01 1.0604E+00 Non-SCF case, kpt 238 ( 0.58214 0.33571 0.58214), residuals and eigenvalues= 2.64E-15 4.67E-15 5.34E-16 3.93E-15 2.04E-15 6.63E-15 2.65E-12 3.66E-09 1.3845E-01 1.5226E-01 3.7649E-01 5.5625E-01 6.2181E-01 9.4923E-01 9.8839E-01 1.0652E+00 Non-SCF case, kpt 239 ( 0.58571 0.32857 0.58571), residuals and eigenvalues= 3.58E-15 5.55E-15 2.38E-16 6.02E-15 2.80E-15 6.48E-15 1.34E-14 5.55E-10 1.4301E-01 1.5683E-01 3.6313E-01 5.5205E-01 6.1712E-01 9.6195E-01 9.8044E-01 1.0720E+00 Non-SCF case, kpt 240 ( 0.58929 0.32143 0.58929), residuals and eigenvalues= 8.50E-15 7.61E-15 3.70E-16 5.08E-15 3.94E-15 9.43E-15 4.79E-15 3.98E-09 1.4775E-01 1.6155E-01 3.5001E-01 5.4803E-01 6.1261E-01 9.7129E-01 9.7482E-01 1.0798E+00 Non-SCF case, kpt 241 ( 0.59286 0.31429 0.59286), residuals and eigenvalues= 2.06E-15 9.30E-17 6.73E-16 4.55E-15 5.64E-15 7.44E-15 9.61E-15 6.97E-09 1.5266E-01 1.6629E-01 3.3710E-01 5.4384E-01 6.0786E-01 9.6130E-01 9.8711E-01 1.0882E+00 Non-SCF case, kpt 242 ( 0.59643 0.30714 0.59643), residuals and eigenvalues= 5.55E-15 1.25E-16 9.39E-16 6.90E-15 6.70E-15 7.46E-15 5.50E-14 1.48E-08 1.5775E-01 1.7123E-01 3.2452E-01 5.4021E-01 6.0381E-01 9.5118E-01 1.0006E+00 1.0972E+00 Non-SCF case, kpt 243 ( 0.60000 0.30000 0.60000), residuals and eigenvalues= 9.78E-15 2.09E-16 1.47E-15 8.74E-15 8.58E-15 7.38E-15 4.68E-13 3.39E-08 1.6300E-01 1.7624E-01 3.1226E-01 5.3674E-01 5.9983E-01 9.4081E-01 1.0138E+00 1.1059E+00 Non-SCF case, kpt 244 ( 0.60357 0.29286 0.60357), residuals and eigenvalues= 2.83E-15 5.82E-16 3.21E-15 3.68E-16 2.51E-15 3.44E-15 8.31E-15 1.41E-06 1.6838E-01 1.8127E-01 3.0040E-01 5.3346E-01 5.9602E-01 9.3035E-01 1.0272E+00 1.1257E+00 Non-SCF case, kpt 245 ( 0.60714 0.28571 0.60714), residuals and eigenvalues= 1.32E-15 2.33E-16 2.14E-15 1.34E-15 4.15E-15 6.39E-15 1.66E-14 1.50E-12 1.7385E-01 1.8626E-01 2.8906E-01 5.3036E-01 5.9240E-01 9.1988E-01 1.0407E+00 1.1229E+00 Non-SCF case, kpt 246 ( 0.61071 0.27857 0.61071), residuals and eigenvalues= 3.73E-16 1.31E-15 4.05E-16 7.84E-15 9.81E-16 5.41E-15 4.90E-12 1.68E-09 1.7936E-01 1.9115E-01 2.7844E-01 5.2746E-01 5.8898E-01 9.0949E-01 1.0548E+00 1.1207E+00 Non-SCF case, kpt 247 ( 0.61429 0.27143 0.61429), residuals and eigenvalues= 4.89E-15 3.62E-15 7.88E-15 2.87E-15 8.32E-15 7.96E-15 4.13E-12 6.28E-10 1.8461E-01 1.9579E-01 2.6879E-01 5.2472E-01 5.8573E-01 8.9909E-01 1.0685E+00 1.1182E+00 Non-SCF case, kpt 248 ( 0.61786 0.26429 0.61786), residuals and eigenvalues= 7.53E-15 2.84E-15 1.64E-15 4.35E-16 4.11E-16 5.47E-15 1.35E-11 2.10E-10 1.8910E-01 2.0026E-01 2.6064E-01 5.2216E-01 5.8268E-01 8.8881E-01 1.0835E+00 1.1159E+00 Non-SCF case, kpt 249 ( 0.62143 0.25714 0.62143), residuals and eigenvalues= 1.31E-15 8.65E-16 4.16E-16 2.23E-15 6.99E-15 4.05E-15 6.33E-11 3.79E-10 1.9170E-01 2.0493E-01 2.5472E-01 5.1978E-01 5.7981E-01 8.7860E-01 1.0970E+00 1.1139E+00 Non-SCF case, kpt 250 ( 0.62500 0.25000 0.62500), residuals and eigenvalues= 1.20E-15 2.74E-15 2.08E-16 5.55E-15 1.90E-15 8.92E-15 2.71E-10 2.24E-09 1.9118E-01 2.1033E-01 2.5175E-01 5.1758E-01 5.7713E-01 8.6851E-01 1.1081E+00 1.1146E+00 Non-SCF case, kpt 251 ( 0.61875 0.25000 0.63125), residuals and eigenvalues= 3.36E-16 8.51E-16 2.64E-15 6.62E-15 5.55E-15 1.72E-15 1.96E-10 1.04E-10 1.9128E-01 2.1042E-01 2.5184E-01 5.1388E-01 5.8100E-01 8.6860E-01 1.1073E+00 1.1104E+00 Non-SCF case, kpt 252 ( 0.61250 0.25000 0.63750), residuals and eigenvalues= 4.21E-16 8.86E-15 7.35E-16 7.13E-15 5.12E-15 4.83E-15 3.06E-09 2.99E-10 1.9157E-01 2.1071E-01 2.5212E-01 5.0473E-01 5.9065E-01 8.6889E-01 1.1008E+00 1.1048E+00 Non-SCF case, kpt 253 ( 0.60625 0.25000 0.64375), residuals and eigenvalues= 1.36E-15 2.90E-15 3.47E-15 3.59E-15 3.21E-15 6.26E-15 1.47E-09 2.61E-10 1.9206E-01 2.1118E-01 2.5258E-01 4.9295E-01 6.0326E-01 8.6938E-01 1.0889E+00 1.1009E+00 Non-SCF case, kpt 254 ( 0.60000 0.25000 0.65000), residuals and eigenvalues= 2.78E-15 1.44E-15 6.59E-17 4.39E-16 4.70E-16 1.20E-15 2.07E-08 2.41E-10 1.9275E-01 2.1180E-01 2.5321E-01 4.8002E-01 6.1735E-01 8.6999E-01 1.0748E+00 1.0945E+00 Non-SCF case, kpt 255 ( 0.59375 0.25000 0.65625), residuals and eigenvalues= 4.76E-15 4.48E-15 1.32E-16 1.28E-15 8.37E-15 1.62E-15 9.74E-09 6.23E-11 1.9366E-01 2.1268E-01 2.5410E-01 4.6665E-01 6.3301E-01 8.7094E-01 1.0621E+00 1.0886E+00 Non-SCF case, kpt 256 ( 0.58750 0.25000 0.66250), residuals and eigenvalues= 7.45E-15 9.35E-15 2.62E-16 2.25E-15 1.06E-15 9.46E-16 2.79E-09 8.16E-11 1.9475E-01 2.1371E-01 2.5509E-01 4.5308E-01 6.4846E-01 8.7199E-01 1.0487E+00 1.0814E+00 Non-SCF case, kpt 257 ( 0.58125 0.25000 0.66875), residuals and eigenvalues= 4.87E-16 8.82E-16 4.71E-16 3.40E-15 2.18E-15 1.53E-15 7.93E-10 5.46E-11 1.9604E-01 2.1492E-01 2.5623E-01 4.3950E-01 6.6427E-01 8.7323E-01 1.0353E+00 1.0734E+00 Non-SCF case, kpt 258 ( 0.57500 0.25000 0.67500), residuals and eigenvalues= 7.45E-15 7.32E-15 1.22E-15 3.39E-15 2.66E-15 1.75E-15 2.52E-11 1.24E-09 1.9752E-01 2.1630E-01 2.5753E-01 4.2602E-01 6.8033E-01 8.7466E-01 1.0219E+00 1.0648E+00 Non-SCF case, kpt 259 ( 0.56875 0.25000 0.68125), residuals and eigenvalues= 4.65E-15 2.94E-15 1.44E-15 3.56E-15 3.52E-15 4.52E-15 5.42E-13 2.59E-10 1.9920E-01 2.1786E-01 2.5896E-01 4.1271E-01 6.9658E-01 8.7627E-01 1.0085E+00 1.0559E+00 Non-SCF case, kpt 260 ( 0.56250 0.25000 0.68750), residuals and eigenvalues= 3.91E-15 6.23E-15 1.20E-15 1.77E-15 4.61E-15 5.81E-15 3.12E-12 3.66E-11 2.0107E-01 2.1957E-01 2.6047E-01 3.9961E-01 7.1293E-01 8.7807E-01 9.9524E-01 1.0461E+00 Non-SCF case, kpt 261 ( 0.55625 0.25000 0.69375), residuals and eigenvalues= 2.74E-15 9.08E-15 1.62E-15 1.04E-15 8.01E-15 6.95E-15 4.47E-12 6.76E-12 2.0315E-01 2.2143E-01 2.6211E-01 3.8682E-01 7.2941E-01 8.8006E-01 9.8205E-01 1.0367E+00 Non-SCF case, kpt 262 ( 0.55000 0.25000 0.70000), residuals and eigenvalues= 2.76E-15 3.96E-15 2.00E-15 5.72E-16 8.64E-15 3.80E-15 2.83E-14 2.24E-14 2.0542E-01 2.2342E-01 2.6379E-01 3.7439E-01 7.4595E-01 8.8221E-01 9.6898E-01 1.0273E+00 Non-SCF case, kpt 263 ( 0.54375 0.25000 0.70625), residuals and eigenvalues= 2.38E-15 7.48E-15 6.23E-15 6.64E-16 3.19E-15 2.78E-15 1.50E-12 3.78E-13 2.0789E-01 2.2550E-01 2.6544E-01 3.6244E-01 7.6249E-01 8.8453E-01 9.5603E-01 1.0179E+00 Non-SCF case, kpt 264 ( 0.53750 0.25000 0.71250), residuals and eigenvalues= 6.67E-16 3.98E-15 4.06E-15 3.80E-16 2.31E-15 6.95E-15 3.27E-15 4.06E-15 2.1056E-01 2.2764E-01 2.6697E-01 3.5112E-01 7.7898E-01 8.8699E-01 9.4322E-01 1.0087E+00 Non-SCF case, kpt 265 ( 0.53125 0.25000 0.71875), residuals and eigenvalues= 6.07E-15 9.43E-15 2.13E-15 5.53E-15 1.53E-15 4.86E-15 5.65E-15 1.29E-15 2.1342E-01 2.2976E-01 2.6823E-01 3.4065E-01 7.9532E-01 8.8954E-01 9.3055E-01 9.9975E-01 Non-SCF case, kpt 266 ( 0.52500 0.25000 0.72500), residuals and eigenvalues= 7.91E-15 2.96E-15 7.48E-15 2.26E-15 1.99E-15 2.01E-15 1.34E-15 5.57E-15 2.1649E-01 2.3173E-01 2.6902E-01 3.3136E-01 8.1141E-01 8.9214E-01 9.1803E-01 9.9135E-01 Non-SCF case, kpt 267 ( 0.51875 0.25000 0.73125), residuals and eigenvalues= 3.17E-16 8.04E-16 9.89E-15 8.92E-15 1.74E-15 4.09E-15 1.11E-14 7.07E-15 2.1975E-01 2.3331E-01 2.6912E-01 3.2372E-01 8.2709E-01 8.9464E-01 9.0566E-01 9.8377E-01 Non-SCF case, kpt 268 ( 0.51250 0.25000 0.73750), residuals and eigenvalues= 4.46E-15 4.23E-15 1.44E-15 8.10E-15 2.23E-15 1.20E-15 4.54E-15 4.42E-15 2.2322E-01 2.3411E-01 2.6848E-01 3.1820E-01 8.4274E-01 8.9348E-01 8.9687E-01 9.7752E-01 Non-SCF case, kpt 269 ( 0.50625 0.25000 0.74375), residuals and eigenvalues= 6.11E-16 7.87E-15 3.30E-15 1.52E-15 5.76E-15 3.18E-15 2.82E-15 2.71E-15 2.2688E-01 2.3348E-01 2.6744E-01 3.1504E-01 8.5687E-01 8.8144E-01 8.9848E-01 9.7307E-01 Non-SCF case, kpt 270 ( 0.50000 0.25000 0.75000), residuals and eigenvalues= 1.52E-15 1.49E-15 7.32E-16 4.20E-16 7.77E-15 7.77E-15 8.97E-16 3.84E-16 2.3073E-01 2.3074E-01 2.6691E-01 3.1409E-01 8.6957E-01 8.6957E-01 8.9907E-01 9.7139E-01 Non-SCF case, kpt 271 ( 0.50000 0.25625 0.74375), residuals and eigenvalues= 4.66E-15 7.72E-15 1.09E-15 2.32E-15 7.94E-15 4.53E-15 2.30E-15 2.66E-15 2.2911E-01 2.3001E-01 2.6873E-01 3.1500E-01 8.6806E-01 8.6906E-01 9.0075E-01 9.7202E-01 Non-SCF case, kpt 272 ( 0.50000 0.26250 0.73750), residuals and eigenvalues= 9.35E-16 1.70E-15 2.86E-15 3.84E-15 7.12E-15 7.14E-15 1.05E-15 4.50E-14 2.2497E-01 2.2793E-01 2.7348E-01 3.1763E-01 8.6426E-01 8.6756E-01 9.0507E-01 9.7387E-01 Non-SCF case, kpt 273 ( 0.50000 0.26875 0.73125), residuals and eigenvalues= 3.04E-15 8.76E-15 4.75E-16 9.21E-15 3.72E-15 5.61E-15 7.28E-15 6.31E-15 2.1949E-01 2.2473E-01 2.7997E-01 3.2176E-01 8.5931E-01 8.6517E-01 9.1088E-01 9.7684E-01 Non-SCF case, kpt 274 ( 0.50000 0.27500 0.72500), residuals and eigenvalues= 2.48E-16 6.33E-16 3.27E-15 7.96E-15 2.03E-15 7.26E-15 1.76E-15 2.52E-14 2.1341E-01 2.2066E-01 2.8745E-01 3.2710E-01 8.5338E-01 8.6192E-01 9.1752E-01 9.8070E-01 Non-SCF case, kpt 275 ( 0.50000 0.28125 0.71875), residuals and eigenvalues= 5.59E-16 4.08E-15 4.11E-15 3.42E-15 3.21E-15 3.88E-15 3.82E-15 7.79E-14 2.0710E-01 2.1599E-01 2.9558E-01 3.3343E-01 8.4778E-01 8.5823E-01 9.2468E-01 9.8540E-01 Non-SCF case, kpt 276 ( 0.50000 0.28750 0.71250), residuals and eigenvalues= 1.13E-15 8.11E-16 7.10E-15 6.09E-15 4.71E-15 8.05E-15 8.31E-15 3.07E-13 2.0073E-01 2.1092E-01 3.0417E-01 3.4052E-01 8.4216E-01 8.5409E-01 9.3219E-01 9.9076E-01 Non-SCF case, kpt 277 ( 0.50000 0.29375 0.70625), residuals and eigenvalues= 3.03E-15 1.81E-15 1.30E-15 1.11E-15 1.43E-15 5.77E-15 6.31E-15 9.59E-13 1.9441E-01 2.0560E-01 3.1311E-01 3.4823E-01 8.3631E-01 8.4934E-01 9.4000E-01 9.9644E-01 Non-SCF case, kpt 278 ( 0.50000 0.30000 0.70000), residuals and eigenvalues= 2.97E-15 6.47E-16 8.98E-15 6.45E-15 6.04E-15 5.10E-15 9.06E-15 3.48E-13 1.8819E-01 2.0014E-01 3.2236E-01 3.5643E-01 8.3084E-01 8.4468E-01 9.4805E-01 1.0027E+00 Non-SCF case, kpt 279 ( 0.50000 0.30625 0.69375), residuals and eigenvalues= 5.46E-15 4.82E-16 4.32E-15 8.38E-15 5.12E-15 3.72E-15 2.01E-14 5.16E-13 1.8210E-01 1.9464E-01 3.3188E-01 3.6506E-01 8.2549E-01 8.3988E-01 9.5632E-01 1.0091E+00 Non-SCF case, kpt 280 ( 0.50000 0.31250 0.68750), residuals and eigenvalues= 1.11E-15 2.81E-16 4.30E-15 6.33E-16 4.68E-15 2.61E-15 5.20E-14 6.65E-13 1.7617E-01 1.8914E-01 3.4165E-01 3.7404E-01 8.2028E-01 8.3499E-01 9.6479E-01 1.0158E+00 Non-SCF case, kpt 281 ( 0.50000 0.31875 0.68125), residuals and eigenvalues= 1.96E-15 1.64E-16 1.93E-15 8.30E-16 4.82E-15 1.86E-15 1.85E-13 5.08E-13 1.7039E-01 1.8368E-01 3.5166E-01 3.8334E-01 8.1521E-01 8.3008E-01 9.7344E-01 1.0225E+00 Non-SCF case, kpt 282 ( 0.50000 0.32500 0.67500), residuals and eigenvalues= 3.06E-15 2.19E-16 3.80E-15 1.01E-15 4.76E-15 9.30E-15 6.06E-13 1.31E-13 1.6480E-01 1.7831E-01 3.6190E-01 3.9292E-01 8.1028E-01 8.2518E-01 9.8227E-01 1.0292E+00 Non-SCF case, kpt 283 ( 0.50000 0.33125 0.66875), residuals and eigenvalues= 4.76E-16 2.08E-15 4.12E-15 1.28E-15 2.01E-15 4.03E-15 5.84E-15 2.14E-10 1.5938E-01 1.7305E-01 3.7236E-01 4.0275E-01 8.0552E-01 8.2032E-01 9.9127E-01 1.0356E+00 Non-SCF case, kpt 284 ( 0.50000 0.33750 0.66250), residuals and eigenvalues= 9.52E-15 1.43E-15 2.67E-15 1.16E-15 6.09E-15 2.50E-15 5.40E-15 2.36E-10 1.5415E-01 1.6791E-01 3.8303E-01 4.1281E-01 8.0091E-01 8.1553E-01 1.0004E+00 1.0417E+00 Non-SCF case, kpt 285 ( 0.50000 0.34375 0.65625), residuals and eigenvalues= 5.70E-15 9.73E-16 1.62E-15 7.67E-15 9.06E-15 1.62E-15 4.73E-14 7.49E-11 1.4910E-01 1.6290E-01 3.9390E-01 4.2308E-01 7.9643E-01 8.1063E-01 1.0097E+00 1.0468E+00 Non-SCF case, kpt 286 ( 0.50000 0.35000 0.65000), residuals and eigenvalues= 2.77E-15 4.17E-16 1.01E-15 4.74E-15 9.11E-16 6.68E-15 1.81E-13 3.66E-11 1.4424E-01 1.5805E-01 4.0499E-01 4.3356E-01 7.9213E-01 8.0600E-01 1.0192E+00 1.0513E+00 Non-SCF case, kpt 287 ( 0.50000 0.35625 0.64375), residuals and eigenvalues= 1.08E-15 9.05E-15 9.87E-15 2.12E-15 2.26E-15 1.54E-15 7.35E-13 7.31E-11 1.3958E-01 1.5336E-01 4.1628E-01 4.4422E-01 7.8800E-01 8.0148E-01 1.0288E+00 1.0544E+00 Non-SCF case, kpt 288 ( 0.50000 0.36250 0.63750), residuals and eigenvalues= 2.85E-15 1.63E-15 5.01E-15 5.39E-16 3.87E-15 2.70E-15 3.71E-12 1.45E-10 1.3511E-01 1.4884E-01 4.2776E-01 4.5506E-01 7.8403E-01 7.9708E-01 1.0385E+00 1.0555E+00 Non-SCF case, kpt 289 ( 0.50000 0.36875 0.63125), residuals and eigenvalues= 5.38E-15 8.04E-15 1.39E-15 2.20E-15 9.81E-15 1.25E-15 4.42E-11 1.60E-09 1.3083E-01 1.4449E-01 4.3944E-01 4.6607E-01 7.8022E-01 7.9281E-01 1.0483E+00 1.0540E+00 Non-SCF case, kpt 290 ( 0.50000 0.37500 0.62500), residuals and eigenvalues= 7.40E-15 3.22E-16 8.71E-15 1.89E-15 2.44E-15 5.31E-15 9.35E-12 1.60E-12 1.2676E-01 1.4033E-01 4.5131E-01 4.7724E-01 7.7658E-01 7.8875E-01 1.0501E+00 1.0592E+00 Non-SCF case, kpt 291 ( 0.50000 0.38125 0.61875), residuals and eigenvalues= 1.69E-15 7.46E-15 2.21E-15 2.63E-15 5.17E-15 4.10E-15 1.25E-10 8.74E-08 1.2280E-01 1.3634E-01 4.6327E-01 4.8850E-01 7.7279E-01 7.8450E-01 1.0429E+00 1.0682E+00 Non-SCF case, kpt 292 ( 0.50000 0.38750 0.61250), residuals and eigenvalues= 3.03E-15 3.89E-16 7.47E-15 6.11E-15 9.12E-16 5.68E-16 4.74E-10 3.66E-06 1.1912E-01 1.3254E-01 4.7550E-01 4.9993E-01 7.6945E-01 7.8062E-01 1.0337E+00 1.0770E+00 Non-SCF case, kpt 293 ( 0.50000 0.39375 0.60625), residuals and eigenvalues= 1.90E-15 1.64E-15 2.68E-15 1.03E-15 4.30E-15 5.40E-15 9.91E-10 6.32E-07 1.1563E-01 1.2894E-01 4.8790E-01 5.1149E-01 7.6626E-01 7.7687E-01 1.0230E+00 1.0693E+00 Non-SCF case, kpt 294 ( 0.50000 0.40000 0.60000), residuals and eigenvalues= 4.41E-15 4.58E-15 1.69E-15 1.03E-15 6.10E-15 8.31E-15 1.92E-10 1.05E-09 1.1235E-01 1.2554E-01 5.0047E-01 5.2316E-01 7.6322E-01 7.7326E-01 1.0112E+00 1.0509E+00 Non-SCF case, kpt 295 ( 0.50000 0.40625 0.59375), residuals and eigenvalues= 9.90E-15 7.66E-15 6.34E-15 1.41E-15 4.27E-15 5.64E-15 1.97E-09 1.16E-05 1.0926E-01 1.2233E-01 5.1320E-01 5.3492E-01 7.6031E-01 7.6976E-01 9.9870E-01 1.0322E+00 Non-SCF case, kpt 296 ( 0.50000 0.41250 0.58750), residuals and eigenvalues= 1.12E-15 1.41E-16 8.94E-15 9.84E-15 2.92E-15 1.06E-15 3.38E-11 6.37E-09 1.0637E-01 1.1932E-01 5.2609E-01 5.4677E-01 7.5753E-01 7.6638E-01 9.8583E-01 1.0136E+00 Non-SCF case, kpt 297 ( 0.50000 0.41875 0.58125), residuals and eigenvalues= 1.99E-15 1.67E-16 6.17E-15 1.85E-15 4.47E-16 2.63E-15 1.42E-11 1.68E-11 1.0367E-01 1.1658E-01 5.3969E-01 5.5893E-01 7.5500E-01 7.6285E-01 9.7262E-01 9.9557E-01 Non-SCF case, kpt 298 ( 0.50000 0.42500 0.57500), residuals and eigenvalues= 9.43E-16 8.43E-15 4.83E-15 3.04E-15 6.03E-15 8.80E-16 1.12E-13 1.94E-12 1.0118E-01 1.1397E-01 5.5285E-01 5.7092E-01 7.5243E-01 7.5961E-01 9.5955E-01 9.7761E-01 Non-SCF case, kpt 299 ( 0.50000 0.43125 0.56875), residuals and eigenvalues= 3.01E-15 9.05E-15 3.67E-15 3.64E-15 7.79E-16 8.21E-15 7.90E-14 2.15E-13 9.8883E-02 1.1156E-01 5.6611E-01 5.8292E-01 7.4995E-01 7.5643E-01 9.4659E-01 9.6003E-01 Non-SCF case, kpt 300 ( 0.50000 0.43750 0.56250), residuals and eigenvalues= 7.16E-15 3.09E-16 3.17E-15 6.73E-15 6.39E-15 4.64E-15 4.25E-14 5.45E-14 9.6789E-02 1.0936E-01 5.7945E-01 5.9493E-01 7.4752E-01 7.5326E-01 9.3386E-01 9.4290E-01 Non-SCF case, kpt 301 ( 0.50000 0.44375 0.55625), residuals and eigenvalues= 4.97E-15 3.18E-16 3.20E-15 1.11E-15 3.35E-15 3.16E-15 1.68E-14 1.83E-14 9.4894E-02 1.0736E-01 5.9284E-01 6.0690E-01 7.4510E-01 7.5005E-01 9.2149E-01 9.2628E-01 Non-SCF case, kpt 302 ( 0.50000 0.45000 0.55000), residuals and eigenvalues= 3.65E-15 3.17E-16 3.90E-15 9.89E-15 1.61E-15 3.85E-15 5.13E-15 6.34E-15 9.3199E-02 1.0558E-01 6.0625E-01 6.1879E-01 7.4264E-01 7.4674E-01 9.0961E-01 9.1029E-01 Non-SCF case, kpt 303 ( 0.50000 0.45625 0.54375), residuals and eigenvalues= 3.82E-15 8.32E-15 3.09E-15 9.74E-15 1.55E-15 6.07E-16 9.57E-16 1.03E-12 9.1703E-02 1.0400E-01 6.1961E-01 6.3055E-01 7.4006E-01 7.4326E-01 8.9505E-01 8.9837E-01 Non-SCF case, kpt 304 ( 0.50000 0.46250 0.53750), residuals and eigenvalues= 6.61E-15 5.82E-15 1.93E-15 6.84E-15 9.00E-15 9.51E-16 3.51E-15 3.48E-13 9.0405E-02 1.0263E-01 6.3287E-01 6.4213E-01 7.3725E-01 7.3951E-01 8.8074E-01 8.8796E-01 Non-SCF case, kpt 305 ( 0.50000 0.46875 0.53125), residuals and eigenvalues= 3.61E-15 2.95E-15 1.00E-15 4.79E-15 6.57E-15 9.83E-16 4.39E-15 1.07E-13 8.9307E-02 1.0147E-01 6.4592E-01 6.5344E-01 7.3406E-01 7.3538E-01 8.6761E-01 8.7856E-01 Non-SCF case, kpt 306 ( 0.50000 0.47500 0.52500), residuals and eigenvalues= 1.94E-15 3.70E-15 6.94E-15 3.51E-15 4.43E-15 9.59E-15 1.29E-15 2.66E-14 8.8409E-02 1.0052E-01 6.5863E-01 6.6440E-01 7.3031E-01 7.3075E-01 8.5597E-01 8.7040E-01 Non-SCF case, kpt 307 ( 0.50000 0.48125 0.51875), residuals and eigenvalues= 7.53E-15 2.47E-15 2.27E-15 1.72E-15 1.93E-15 2.22E-15 2.36E-15 6.98E-15 8.7709E-02 9.9785E-02 6.7084E-01 6.7487E-01 7.2552E-01 7.2577E-01 8.4621E-01 8.6373E-01 Non-SCF case, kpt 308 ( 0.50000 0.48750 0.51250), residuals and eigenvalues= 2.27E-15 7.10E-16 6.94E-15 7.60E-15 2.77E-15 1.25E-15 8.52E-15 5.89E-15 8.7209E-02 9.9259E-02 6.8227E-01 6.8468E-01 7.1965E-01 7.2027E-01 8.3879E-01 8.5877E-01 Non-SCF case, kpt 309 ( 0.50000 0.49375 0.50625), residuals and eigenvalues= 4.56E-16 8.30E-15 4.27E-15 1.22E-15 3.81E-15 7.86E-16 1.00E-15 2.98E-15 8.6908E-02 9.8945E-02 6.9240E-01 6.9338E-01 7.1341E-01 7.1392E-01 8.3413E-01 8.5570E-01 Non-SCF case, kpt 310 ( 0.50000 0.50000 0.50000), residuals and eigenvalues= 4.54E-16 9.66E-16 2.04E-15 1.46E-15 2.81E-16 5.63E-16 8.21E-16 2.39E-15 8.6778E-02 9.8813E-02 6.9749E-01 6.9749E-01 7.0918E-01 7.0918E-01 8.3248E-01 8.5463E-01 Non-SCF case, kpt 311 ( 0.49643 0.49643 0.50714), residuals and eigenvalues= 7.32E-15 6.58E-15 3.63E-15 8.84E-15 2.29E-15 3.42E-15 1.33E-15 6.05E-15 8.6896E-02 9.8933E-02 6.9207E-01 6.9349E-01 7.1289E-01 7.1407E-01 8.3407E-01 8.5567E-01 Non-SCF case, kpt 312 ( 0.49286 0.49286 0.51429), residuals and eigenvalues= 9.33E-15 1.29E-15 8.09E-15 5.90E-15 7.94E-16 4.11E-15 4.33E-15 3.14E-16 8.7200E-02 9.9251E-02 6.8157E-01 6.8604E-01 7.1710E-01 7.2232E-01 8.3867E-01 8.5870E-01 Non-SCF case, kpt 313 ( 0.48929 0.48929 0.52143), residuals and eigenvalues= 9.88E-16 3.14E-15 2.90E-15 8.72E-15 2.24E-15 2.12E-15 8.07E-15 2.18E-14 8.7690E-02 9.9766E-02 6.6901E-01 6.7824E-01 7.1911E-01 7.3104E-01 8.4579E-01 8.6367E-01 Non-SCF case, kpt 314 ( 0.48571 0.48571 0.52857), residuals and eigenvalues= 3.56E-15 3.37E-15 7.62E-15 6.82E-16 3.87E-15 2.49E-15 9.75E-15 2.92E-14 8.8375E-02 1.0049E-01 6.5541E-01 6.7050E-01 7.1896E-01 7.4007E-01 8.5464E-01 8.7072E-01 Non-SCF case, kpt 315 ( 0.48214 0.48214 0.53571), residuals and eigenvalues= 3.62E-15 7.87E-16 8.94E-16 3.25E-15 7.75E-16 9.66E-15 1.30E-14 1.04E-13 8.9255E-02 1.0142E-01 6.4113E-01 6.6290E-01 7.1703E-01 7.4934E-01 8.6414E-01 8.8017E-01 Non-SCF case, kpt 316 ( 0.47857 0.47857 0.54286), residuals and eigenvalues= 3.61E-15 7.11E-15 1.41E-15 5.17E-15 4.81E-15 1.20E-15 6.87E-14 2.72E-13 9.0331E-02 1.0255E-01 6.2642E-01 6.5545E-01 7.1377E-01 7.5883E-01 8.7346E-01 8.9216E-01 Non-SCF case, kpt 317 ( 0.47500 0.47500 0.55000), residuals and eigenvalues= 2.87E-15 4.63E-15 9.64E-15 3.62E-15 5.29E-15 2.91E-15 1.35E-12 3.21E-12 9.1602E-02 1.0389E-01 6.1144E-01 6.4817E-01 7.0956E-01 7.6851E-01 8.8252E-01 9.0623E-01 Non-SCF case, kpt 318 ( 0.47143 0.47143 0.55714), residuals and eigenvalues= 2.71E-15 2.64E-15 1.05E-15 3.22E-15 2.98E-15 2.83E-15 3.13E-12 9.70E-12 9.3067E-02 1.0544E-01 5.9629E-01 6.4106E-01 7.0469E-01 7.7839E-01 8.9153E-01 9.2172E-01 Non-SCF case, kpt 319 ( 0.46786 0.46786 0.56429), residuals and eigenvalues= 6.61E-15 3.05E-15 8.16E-15 7.76E-15 7.84E-16 3.58E-15 5.99E-12 1.40E-11 9.4728E-02 1.0719E-01 5.8106E-01 6.3413E-01 6.9938E-01 7.8846E-01 9.0064E-01 9.3819E-01 Non-SCF case, kpt 320 ( 0.46429 0.46429 0.57143), residuals and eigenvalues= 4.27E-15 1.48E-16 1.19E-15 2.58E-15 9.86E-15 4.54E-15 9.57E-12 3.18E-11 9.6584E-02 1.0915E-01 5.6581E-01 6.2739E-01 6.9379E-01 7.9871E-01 9.0989E-01 9.5534E-01 Non-SCF case, kpt 321 ( 0.46071 0.46071 0.57857), residuals and eigenvalues= 3.42E-15 4.84E-15 9.61E-16 5.35E-15 5.24E-15 5.14E-15 9.24E-12 6.01E-11 9.8635E-02 1.1130E-01 5.5057E-01 6.2082E-01 6.8802E-01 8.0915E-01 9.1929E-01 9.7300E-01 Non-SCF case, kpt 322 ( 0.45714 0.45714 0.58571), residuals and eigenvalues= 3.42E-15 6.81E-16 3.06E-15 7.79E-15 4.44E-15 2.26E-15 1.33E-11 3.51E-11 1.0088E-01 1.1362E-01 5.3498E-01 6.1444E-01 6.8208E-01 8.1978E-01 9.2880E-01 9.9075E-01 Non-SCF case, kpt 323 ( 0.45357 0.45357 0.59286), residuals and eigenvalues= 5.20E-16 6.66E-16 2.98E-15 1.08E-15 9.41E-15 1.61E-15 3.82E-11 5.18E-13 1.0332E-01 1.1618E-01 5.1989E-01 6.0824E-01 6.7618E-01 8.3059E-01 9.3838E-01 1.0090E+00 Non-SCF case, kpt 324 ( 0.45000 0.45000 0.60000), residuals and eigenvalues= 1.01E-15 1.75E-15 5.63E-15 2.88E-15 5.33E-15 5.32E-15 2.25E-12 1.62E-09 1.0597E-01 1.1894E-01 5.0491E-01 6.0225E-01 6.7039E-01 8.4182E-01 9.4802E-01 1.0277E+00 Non-SCF case, kpt 325 ( 0.44643 0.44643 0.60714), residuals and eigenvalues= 8.31E-15 2.70E-15 6.05E-16 9.15E-16 2.76E-15 5.64E-15 2.58E-11 2.00E-07 1.0880E-01 1.2189E-01 4.9003E-01 5.9640E-01 6.6454E-01 8.5299E-01 9.5755E-01 1.0461E+00 Non-SCF case, kpt 326 ( 0.44286 0.44286 0.61429), residuals and eigenvalues= 3.78E-16 7.52E-15 3.63E-15 3.36E-15 7.65E-16 5.96E-15 5.59E-14 3.97E-07 1.1182E-01 1.2503E-01 4.7528E-01 5.9075E-01 6.5877E-01 8.6434E-01 9.6688E-01 1.0638E+00 Non-SCF case, kpt 327 ( 0.43929 0.43929 0.62143), residuals and eigenvalues= 1.44E-15 6.73E-15 1.58E-15 4.98E-16 1.68E-15 1.83E-15 3.56E-12 1.75E-05 1.1504E-01 1.2837E-01 4.6067E-01 5.8527E-01 6.5309E-01 8.7588E-01 9.7581E-01 1.0765E+00 Non-SCF case, kpt 328 ( 0.43571 0.43571 0.62857), residuals and eigenvalues= 1.89E-15 1.17E-16 1.03E-15 9.70E-15 1.97E-15 1.96E-15 1.15E-10 5.00E-07 1.1850E-01 1.3191E-01 4.4622E-01 5.7999E-01 6.4760E-01 8.8809E-01 9.8399E-01 1.0733E+00 Non-SCF case, kpt 329 ( 0.43214 0.43214 0.63571), residuals and eigenvalues= 1.43E-15 7.44E-15 6.49E-15 5.54E-15 1.50E-15 8.28E-15 2.46E-11 2.20E-08 1.2211E-01 1.3562E-01 4.3192E-01 5.7488E-01 6.4215E-01 8.9998E-01 9.9090E-01 1.0663E+00 Non-SCF case, kpt 330 ( 0.42857 0.42857 0.64286), residuals and eigenvalues= 1.04E-15 5.68E-15 3.02E-15 3.91E-15 1.54E-15 4.40E-15 2.25E-15 1.62E-09 1.2591E-01 1.3952E-01 4.1778E-01 5.6995E-01 6.3684E-01 9.1204E-01 9.9558E-01 1.0610E+00 Non-SCF case, kpt 331 ( 0.42500 0.42500 0.65000), residuals and eigenvalues= 8.20E-15 4.73E-15 1.41E-15 1.88E-15 3.46E-15 3.79E-15 2.28E-11 3.94E-08 1.2990E-01 1.4360E-01 4.0383E-01 5.6520E-01 6.3167E-01 9.2428E-01 9.9688E-01 1.0588E+00 Non-SCF case, kpt 332 ( 0.42143 0.42143 0.65714), residuals and eigenvalues= 5.10E-15 4.44E-15 6.49E-16 6.85E-15 5.30E-15 8.91E-15 9.21E-11 2.09E-08 1.3408E-01 1.4785E-01 3.9006E-01 5.6063E-01 6.2666E-01 9.3668E-01 9.9426E-01 1.0604E+00 Non-SCF case, kpt 333 ( 0.41786 0.41786 0.66429), residuals and eigenvalues= 2.64E-15 4.67E-15 5.34E-16 3.93E-15 2.04E-15 6.63E-15 2.65E-12 3.66E-09 1.3845E-01 1.5226E-01 3.7649E-01 5.5625E-01 6.2181E-01 9.4923E-01 9.8839E-01 1.0652E+00 Non-SCF case, kpt 334 ( 0.41429 0.41429 0.67143), residuals and eigenvalues= 3.58E-15 5.55E-15 2.38E-16 6.02E-15 2.80E-15 6.48E-15 1.34E-14 5.55E-10 1.4301E-01 1.5683E-01 3.6313E-01 5.5205E-01 6.1712E-01 9.6195E-01 9.8044E-01 1.0720E+00 Non-SCF case, kpt 335 ( 0.41071 0.41071 0.67857), residuals and eigenvalues= 8.50E-15 7.61E-15 3.70E-16 5.08E-15 3.94E-15 9.43E-15 4.80E-15 3.98E-09 1.4775E-01 1.6155E-01 3.5001E-01 5.4803E-01 6.1261E-01 9.7129E-01 9.7482E-01 1.0798E+00 Non-SCF case, kpt 336 ( 0.40714 0.40714 0.68571), residuals and eigenvalues= 2.06E-15 9.30E-17 6.73E-16 4.55E-15 5.64E-15 7.44E-15 9.61E-15 6.97E-09 1.5266E-01 1.6629E-01 3.3710E-01 5.4384E-01 6.0786E-01 9.6130E-01 9.8711E-01 1.0882E+00 Non-SCF case, kpt 337 ( 0.40357 0.40357 0.69286), residuals and eigenvalues= 5.55E-15 1.25E-16 9.39E-16 6.90E-15 6.70E-15 7.46E-15 5.50E-14 1.48E-08 1.5775E-01 1.7123E-01 3.2452E-01 5.4021E-01 6.0381E-01 9.5118E-01 1.0006E+00 1.0972E+00 Non-SCF case, kpt 338 ( 0.40000 0.40000 0.70000), residuals and eigenvalues= 9.78E-15 2.09E-16 1.47E-15 8.74E-15 8.58E-15 7.38E-15 4.68E-13 3.39E-08 1.6300E-01 1.7624E-01 3.1226E-01 5.3674E-01 5.9983E-01 9.4081E-01 1.0138E+00 1.1059E+00 Non-SCF case, kpt 339 ( 0.39643 0.39643 0.70714), residuals and eigenvalues= 2.83E-15 5.82E-16 3.21E-15 3.34E-16 2.51E-15 3.44E-15 1.40E-14 2.94E-08 1.6838E-01 1.8127E-01 3.0040E-01 5.3346E-01 5.9602E-01 9.3035E-01 1.0272E+00 1.1257E+00 Non-SCF case, kpt 340 ( 0.39286 0.39286 0.71429), residuals and eigenvalues= 1.32E-15 2.33E-16 2.14E-15 1.22E-15 4.15E-15 6.39E-15 2.05E-13 9.90E-13 1.7385E-01 1.8626E-01 2.8906E-01 5.3036E-01 5.9240E-01 9.1988E-01 1.0407E+00 1.1229E+00 Non-SCF case, kpt 341 ( 0.38929 0.38929 0.72143), residuals and eigenvalues= 3.73E-16 1.31E-15 4.06E-16 7.51E-15 9.81E-16 5.41E-15 3.77E-11 3.66E-10 1.7936E-01 1.9115E-01 2.7844E-01 5.2746E-01 5.8898E-01 9.0949E-01 1.0548E+00 1.1207E+00 Non-SCF case, kpt 342 ( 0.38571 0.38571 0.72857), residuals and eigenvalues= 4.89E-15 3.61E-15 7.88E-15 2.66E-15 8.32E-15 7.96E-15 5.89E-11 5.93E-10 1.8461E-01 1.9579E-01 2.6879E-01 5.2472E-01 5.8573E-01 8.9909E-01 1.0685E+00 1.1182E+00 Non-SCF case, kpt 343 ( 0.38214 0.38214 0.73571), residuals and eigenvalues= 7.53E-15 2.84E-15 1.64E-15 4.26E-16 4.04E-16 5.47E-15 1.61E-11 2.30E-10 1.8910E-01 2.0026E-01 2.6064E-01 5.2216E-01 5.8268E-01 8.8881E-01 1.0835E+00 1.1159E+00 Non-SCF case, kpt 344 ( 0.37857 0.37857 0.74286), residuals and eigenvalues= 1.30E-15 8.65E-16 4.16E-16 2.25E-15 6.99E-15 4.05E-15 1.42E-10 2.48E-10 1.9170E-01 2.0493E-01 2.5472E-01 5.1978E-01 5.7981E-01 8.7860E-01 1.0970E+00 1.1139E+00 Non-SCF case, kpt 345 ( 0.37500 0.37500 0.75000), residuals and eigenvalues= 1.20E-15 2.61E-15 2.08E-16 9.81E-15 1.94E-15 8.92E-15 2.75E-10 2.23E-09 1.9118E-01 2.1033E-01 2.5175E-01 5.1758E-01 5.7713E-01 8.6851E-01 1.1081E+00 1.1146E+00 Non-SCF case, kpt 346 ( 0.38214 0.37143 0.74643), residuals and eigenvalues= 2.17E-16 1.97E-15 9.08E-15 3.32E-15 2.09E-15 1.50E-15 3.67E-08 1.14E-08 1.9194E-01 2.0759E-01 2.5290E-01 5.1590E-01 5.8133E-01 8.7361E-01 1.1023E+00 1.1108E+00 Non-SCF case, kpt 347 ( 0.38929 0.36786 0.74286), residuals and eigenvalues= 1.63E-15 1.16E-15 2.43E-15 6.83E-15 2.65E-15 2.05E-15 9.90E-08 1.85E-07 1.9199E-01 2.0521E-01 2.5499E-01 5.0995E-01 5.9013E-01 8.7887E-01 1.0911E+00 1.1067E+00 Non-SCF case, kpt 348 ( 0.39643 0.36429 0.73929), residuals and eigenvalues= 6.99E-15 2.97E-15 2.28E-16 2.85E-15 1.93E-15 9.15E-15 1.09E-07 4.26E-07 1.9137E-01 2.0312E-01 2.5795E-01 5.0165E-01 6.0162E-01 8.8424E-01 1.0761E+00 1.1016E+00 Non-SCF case, kpt 349 ( 0.40357 0.36071 0.73571), residuals and eigenvalues= 7.47E-15 2.19E-16 6.86E-16 1.96E-15 4.54E-15 7.11E-15 5.10E-09 1.08E-09 1.9025E-01 2.0134E-01 2.6173E-01 4.9222E-01 6.1458E-01 8.8978E-01 1.0609E+00 1.0964E+00 Non-SCF case, kpt 350 ( 0.41071 0.35714 0.73214), residuals and eigenvalues= 3.29E-15 4.98E-16 1.70E-15 5.44E-15 1.84E-15 6.62E-15 1.51E-09 5.36E-10 1.8881E-01 1.9978E-01 2.6622E-01 4.8227E-01 6.2880E-01 8.9548E-01 1.0451E+00 1.0899E+00 Non-SCF case, kpt 351 ( 0.41786 0.35357 0.72857), residuals and eigenvalues= 5.00E-15 9.27E-16 3.24E-15 8.91E-15 5.62E-15 2.31E-15 7.30E-11 3.31E-10 1.8722E-01 1.9832E-01 2.7130E-01 4.7209E-01 6.4346E-01 9.0122E-01 1.0287E+00 1.0839E+00 Non-SCF case, kpt 352 ( 0.42500 0.35000 0.72500), residuals and eigenvalues= 2.30E-16 2.77E-15 1.59E-15 2.36E-15 4.30E-15 8.23E-15 4.11E-13 1.45E-11 1.8560E-01 1.9695E-01 2.7687E-01 4.6183E-01 6.5847E-01 9.0703E-01 1.0123E+00 1.0773E+00 Non-SCF case, kpt 353 ( 0.43214 0.34643 0.72143), residuals and eigenvalues= 5.29E-15 8.06E-15 5.89E-15 1.77E-15 2.85E-15 1.31E-15 8.04E-11 3.71E-09 1.8402E-01 1.9565E-01 2.8285E-01 4.5161E-01 6.7365E-01 9.1272E-01 9.9567E-01 1.0703E+00 Non-SCF case, kpt 354 ( 0.43929 0.34286 0.71786), residuals and eigenvalues= 6.18E-15 2.08E-15 8.47E-15 1.10E-15 2.49E-15 5.35E-15 1.44E-13 9.32E-12 1.8253E-01 1.9443E-01 2.8915E-01 4.4148E-01 6.8906E-01 9.1810E-01 9.7925E-01 1.0628E+00 Non-SCF case, kpt 355 ( 0.44643 0.33929 0.71429), residuals and eigenvalues= 5.44E-15 2.30E-15 6.26E-15 3.90E-15 2.52E-15 5.24E-15 9.10E-14 4.29E-12 1.8116E-01 1.9332E-01 2.9580E-01 4.3149E-01 7.0472E-01 9.2256E-01 9.6383E-01 1.0556E+00 Non-SCF case, kpt 356 ( 0.45357 0.33571 0.71071), residuals and eigenvalues= 4.44E-15 4.80E-15 8.88E-15 7.01E-15 3.17E-15 6.64E-15 3.14E-14 1.95E-12 1.7995E-01 1.9231E-01 3.0268E-01 4.2168E-01 7.2054E-01 9.2359E-01 9.5151E-01 1.0483E+00 Non-SCF case, kpt 357 ( 0.46071 0.33214 0.70714), residuals and eigenvalues= 3.06E-15 2.59E-15 2.62E-15 2.54E-15 8.38E-15 6.36E-15 2.20E-14 8.06E-13 1.7889E-01 1.9144E-01 3.0976E-01 4.1212E-01 7.3656E-01 9.1637E-01 9.4768E-01 1.0413E+00 Non-SCF case, kpt 358 ( 0.46786 0.32857 0.70357), residuals and eigenvalues= 2.65E-15 3.61E-15 3.69E-16 4.18E-16 6.00E-15 2.33E-15 1.01E-14 3.02E-13 1.7800E-01 1.9069E-01 3.1696E-01 4.0288E-01 7.5272E-01 9.0260E-01 9.5025E-01 1.0345E+00 Non-SCF case, kpt 359 ( 0.47500 0.32500 0.70000), residuals and eigenvalues= 4.39E-15 4.36E-15 6.02E-16 9.76E-16 4.58E-15 3.90E-15 1.05E-14 1.84E-13 1.7728E-01 1.9008E-01 3.2413E-01 3.9407E-01 7.6899E-01 8.8681E-01 9.5457E-01 1.0282E+00 Non-SCF case, kpt 360 ( 0.48214 0.32143 0.69643), residuals and eigenvalues= 7.59E-15 5.83E-15 7.86E-16 2.21E-15 6.59E-16 4.72E-15 1.63E-14 2.06E-13 1.7674E-01 1.8962E-01 3.3104E-01 3.8593E-01 7.8531E-01 8.7046E-01 9.5893E-01 1.0227E+00 Non-SCF case, kpt 361 ( 0.48929 0.31786 0.69286), residuals and eigenvalues= 9.23E-16 8.55E-15 6.58E-15 4.22E-15 2.10E-15 5.24E-15 2.28E-14 3.40E-13 1.7637E-01 1.8931E-01 3.3712E-01 3.7904E-01 8.0151E-01 8.5385E-01 9.6248E-01 1.0184E+00 Non-SCF case, kpt 362 ( 0.49643 0.31429 0.68929), residuals and eigenvalues= 9.97E-16 2.13E-16 1.88E-15 8.18E-15 1.06E-15 3.84E-15 4.14E-14 5.43E-13 1.7619E-01 1.8916E-01 3.4108E-01 3.7467E-01 8.1649E-01 8.3879E-01 9.6452E-01 1.0161E+00 Non-SCF case, kpt 363 ( 0.50357 0.31071 0.68571), residuals and eigenvalues= 9.97E-16 2.13E-16 1.88E-15 8.18E-15 1.06E-15 3.84E-15 4.14E-14 5.43E-13 1.7619E-01 1.8916E-01 3.4108E-01 3.7467E-01 8.1649E-01 8.3879E-01 9.6452E-01 1.0161E+00 Non-SCF case, kpt 364 ( 0.51071 0.30714 0.68214), residuals and eigenvalues= 9.23E-16 8.55E-15 6.58E-15 4.22E-15 2.10E-15 5.24E-15 2.28E-14 3.40E-13 1.7637E-01 1.8931E-01 3.3712E-01 3.7904E-01 8.0151E-01 8.5385E-01 9.6248E-01 1.0184E+00 Non-SCF case, kpt 365 ( 0.51786 0.30357 0.67857), residuals and eigenvalues= 7.59E-15 5.83E-15 7.86E-16 2.21E-15 6.59E-16 4.72E-15 1.63E-14 2.06E-13 1.7674E-01 1.8962E-01 3.3104E-01 3.8593E-01 7.8531E-01 8.7046E-01 9.5893E-01 1.0227E+00 Non-SCF case, kpt 366 ( 0.52500 0.30000 0.67500), residuals and eigenvalues= 4.39E-15 4.36E-15 6.02E-16 9.76E-16 4.58E-15 3.90E-15 1.05E-14 1.84E-13 1.7728E-01 1.9008E-01 3.2413E-01 3.9407E-01 7.6899E-01 8.8681E-01 9.5457E-01 1.0282E+00 Non-SCF case, kpt 367 ( 0.53214 0.29643 0.67143), residuals and eigenvalues= 2.65E-15 3.61E-15 3.69E-16 4.18E-16 6.00E-15 2.33E-15 1.01E-14 3.02E-13 1.7800E-01 1.9069E-01 3.1696E-01 4.0288E-01 7.5272E-01 9.0260E-01 9.5025E-01 1.0345E+00 Non-SCF case, kpt 368 ( 0.53929 0.29286 0.66786), residuals and eigenvalues= 3.06E-15 2.59E-15 2.62E-15 2.54E-15 8.38E-15 6.36E-15 2.20E-14 8.06E-13 1.7889E-01 1.9144E-01 3.0976E-01 4.1212E-01 7.3656E-01 9.1637E-01 9.4768E-01 1.0413E+00 Non-SCF case, kpt 369 ( 0.54643 0.28929 0.66429), residuals and eigenvalues= 4.44E-15 4.80E-15 8.88E-15 7.01E-15 3.17E-15 6.64E-15 3.14E-14 1.95E-12 1.7995E-01 1.9231E-01 3.0268E-01 4.2168E-01 7.2054E-01 9.2359E-01 9.5151E-01 1.0483E+00 Non-SCF case, kpt 370 ( 0.55357 0.28571 0.66071), residuals and eigenvalues= 5.44E-15 2.30E-15 6.26E-15 3.90E-15 2.52E-15 5.24E-15 9.10E-14 4.29E-12 1.8116E-01 1.9332E-01 2.9580E-01 4.3149E-01 7.0472E-01 9.2256E-01 9.6383E-01 1.0556E+00 Non-SCF case, kpt 371 ( 0.56071 0.28214 0.65714), residuals and eigenvalues= 6.18E-15 2.08E-15 8.47E-15 1.10E-15 2.49E-15 5.35E-15 1.44E-13 9.32E-12 1.8253E-01 1.9443E-01 2.8915E-01 4.4148E-01 6.8906E-01 9.1810E-01 9.7925E-01 1.0628E+00 Non-SCF case, kpt 372 ( 0.56786 0.27857 0.65357), residuals and eigenvalues= 5.29E-15 8.06E-15 5.89E-15 1.77E-15 2.85E-15 1.31E-15 8.04E-11 3.71E-09 1.8402E-01 1.9565E-01 2.8285E-01 4.5161E-01 6.7365E-01 9.1272E-01 9.9567E-01 1.0703E+00 Non-SCF case, kpt 373 ( 0.57500 0.27500 0.65000), residuals and eigenvalues= 2.30E-16 2.77E-15 1.59E-15 2.36E-15 4.30E-15 8.23E-15 4.11E-13 1.45E-11 1.8560E-01 1.9695E-01 2.7687E-01 4.6183E-01 6.5847E-01 9.0703E-01 1.0123E+00 1.0773E+00 Non-SCF case, kpt 374 ( 0.58214 0.27143 0.64643), residuals and eigenvalues= 5.14E-15 9.20E-16 3.23E-15 8.90E-15 5.50E-15 2.39E-15 4.88E-11 3.16E-10 1.8722E-01 1.9832E-01 2.7130E-01 4.7209E-01 6.4346E-01 9.0122E-01 1.0287E+00 1.0839E+00 Non-SCF case, kpt 375 ( 0.58929 0.26786 0.64286), residuals and eigenvalues= 3.36E-15 4.96E-16 1.69E-15 5.43E-15 1.81E-15 6.82E-15 1.46E-09 5.32E-10 1.8881E-01 1.9978E-01 2.6622E-01 4.8227E-01 6.2880E-01 8.9548E-01 1.0451E+00 1.0899E+00 Non-SCF case, kpt 376 ( 0.59643 0.26429 0.63929), residuals and eigenvalues= 7.49E-15 2.19E-16 6.83E-16 1.95E-15 4.24E-15 7.49E-15 5.09E-09 1.13E-09 1.9025E-01 2.0134E-01 2.6173E-01 4.9222E-01 6.1458E-01 8.8978E-01 1.0609E+00 1.0964E+00 Non-SCF case, kpt 377 ( 0.60357 0.26071 0.63571), residuals and eigenvalues= 7.07E-15 2.96E-15 2.27E-16 2.84E-15 1.78E-15 8.88E-15 1.02E-07 4.37E-07 1.9137E-01 2.0312E-01 2.5795E-01 5.0165E-01 6.0162E-01 8.8424E-01 1.0761E+00 1.1016E+00 Non-SCF case, kpt 378 ( 0.61071 0.25714 0.63214), residuals and eigenvalues= 1.69E-15 1.17E-15 2.47E-15 6.86E-15 2.54E-15 2.46E-15 4.95E-08 2.10E-07 1.9199E-01 2.0521E-01 2.5499E-01 5.0995E-01 5.9013E-01 8.7887E-01 1.0911E+00 1.1067E+00 Non-SCF case, kpt 379 ( 0.61786 0.25357 0.62857), residuals and eigenvalues= 1.92E-16 2.29E-15 9.45E-15 3.19E-15 2.06E-15 1.42E-15 2.76E-08 6.97E-09 1.9194E-01 2.0759E-01 2.5290E-01 5.1590E-01 5.8133E-01 8.7361E-01 1.1023E+00 1.1108E+00 Non-SCF case, kpt 380 ( 0.62500 0.25000 0.62500), residuals and eigenvalues= 1.20E-15 2.74E-15 2.08E-16 5.55E-15 1.90E-15 8.92E-15 2.71E-10 2.24E-09 1.9118E-01 2.1033E-01 2.5175E-01 5.1758E-01 5.7713E-01 8.6851E-01 1.1081E+00 1.1146E+00 Non-SCF case, kpt 381 ( 0.61875 0.23750 0.61875), residuals and eigenvalues= 3.40E-15 1.04E-15 8.12E-16 2.82E-15 2.59E-15 3.41E-15 2.83E-11 1.99E-10 1.8733E-01 2.1968E-01 2.5035E-01 5.1398E-01 5.7269E-01 8.5100E-01 1.1173E+00 1.1262E+00 Non-SCF case, kpt 382 ( 0.61250 0.22500 0.61250), residuals and eigenvalues= 7.64E-15 7.22E-16 2.59E-15 3.13E-16 1.60E-15 3.95E-15 4.48E-11 5.95E-10 1.8368E-01 2.2603E-01 2.5232E-01 5.1056E-01 5.6840E-01 8.3360E-01 1.1265E+00 1.1378E+00 Non-SCF case, kpt 383 ( 0.60625 0.21250 0.60625), residuals and eigenvalues= 9.01E-15 2.18E-15 2.39E-15 5.13E-16 2.66E-15 3.43E-15 1.70E-11 7.82E-10 1.8023E-01 2.2800E-01 2.5901E-01 5.0733E-01 5.6425E-01 8.1634E-01 1.1357E+00 1.1496E+00 Non-SCF case, kpt 384 ( 0.60000 0.20000 0.60000), residuals and eigenvalues= 3.26E-16 6.04E-15 1.19E-15 1.19E-15 4.81E-15 7.18E-15 5.07E-12 1.13E-09 1.7697E-01 2.2711E-01 2.6891E-01 5.0429E-01 5.6024E-01 7.9927E-01 1.1450E+00 1.1614E+00 Non-SCF case, kpt 385 ( 0.59375 0.18750 0.59375), residuals and eigenvalues= 8.09E-15 2.34E-16 2.62E-15 4.22E-15 6.59E-16 5.88E-15 1.25E-12 1.61E-09 1.7392E-01 2.2513E-01 2.8024E-01 5.0143E-01 5.5635E-01 7.8241E-01 1.1542E+00 1.1732E+00 Non-SCF case, kpt 386 ( 0.58750 0.17500 0.58750), residuals and eigenvalues= 8.78E-15 4.26E-16 4.61E-15 2.54E-16 1.02E-15 6.23E-15 7.26E-13 2.06E-09 1.7106E-01 2.2279E-01 2.9225E-01 4.9876E-01 5.5256E-01 7.6582E-01 1.1633E+00 1.1851E+00 Non-SCF case, kpt 387 ( 0.58125 0.16250 0.58125), residuals and eigenvalues= 9.12E-15 1.38E-15 7.16E-15 4.94E-16 1.45E-15 4.21E-15 1.90E-12 1.88E-09 1.6840E-01 2.2038E-01 3.0465E-01 4.9627E-01 5.4884E-01 7.4953E-01 1.1724E+00 1.1968E+00 Non-SCF case, kpt 388 ( 0.57500 0.15000 0.57500), residuals and eigenvalues= 2.57E-15 3.83E-16 4.33E-15 1.30E-15 1.62E-15 3.09E-15 6.01E-06 1.15E-04 1.6593E-01 2.1804E-01 3.1730E-01 4.9397E-01 5.4515E-01 7.3361E-01 1.1812E+00 1.2086E+00 Non-SCF case, kpt 389 ( 0.56875 0.13750 0.56875), residuals and eigenvalues= 2.10E-15 3.80E-16 2.63E-15 3.40E-15 7.57E-16 1.46E-15 3.56E-06 1.55E-04 1.6366E-01 2.1579E-01 3.3011E-01 4.9183E-01 5.4109E-01 7.1757E-01 1.1889E+00 1.2202E+00 Non-SCF case, kpt 390 ( 0.56250 0.12500 0.56250), residuals and eigenvalues= 1.40E-15 6.83E-16 2.93E-15 8.83E-15 6.38E-15 9.42E-15 3.25E-06 1.09E-04 1.6159E-01 2.1371E-01 3.4304E-01 4.8990E-01 5.3729E-01 7.0268E-01 1.1973E+00 1.2319E+00 Non-SCF case, kpt 391 ( 0.55625 0.11250 0.55625), residuals and eigenvalues= 6.35E-15 1.44E-15 9.01E-15 2.78E-15 7.01E-15 9.15E-15 4.93E-06 8.87E-04 1.5972E-01 2.1181E-01 3.5605E-01 4.8815E-01 5.3335E-01 6.8841E-01 1.2053E+00 1.2460E+00 Non-SCF case, kpt 392 ( 0.55000 0.10000 0.55000), residuals and eigenvalues= 6.50E-16 2.44E-15 1.49E-15 5.78E-15 1.30E-15 1.49E-15 9.12E-06 2.40E-04 1.5804E-01 2.1009E-01 3.6909E-01 4.8659E-01 5.2916E-01 6.7490E-01 1.2129E+00 1.2681E+00 Non-SCF case, kpt 393 ( 0.54375 0.08750 0.54375), residuals and eigenvalues= 3.09E-15 9.00E-15 6.34E-15 1.96E-16 2.35E-15 4.02E-15 3.08E-11 1.81E-05 1.5657E-01 2.0857E-01 3.8212E-01 4.8521E-01 5.2461E-01 6.6232E-01 1.2200E+00 1.2637E+00 Non-SCF case, kpt 394 ( 0.53750 0.07500 0.53750), residuals and eigenvalues= 1.62E-15 7.94E-15 3.34E-15 1.03E-16 9.56E-15 1.31E-15 4.15E-11 9.25E-05 1.5529E-01 2.0723E-01 3.9508E-01 4.8402E-01 5.1957E-01 6.5084E-01 1.2264E+00 1.2733E+00 Non-SCF case, kpt 395 ( 0.53125 0.06250 0.53125), residuals and eigenvalues= 2.13E-15 7.35E-15 4.00E-15 6.88E-17 3.84E-15 6.18E-15 5.43E-11 2.38E-04 1.5419E-01 2.0610E-01 4.0787E-01 4.8301E-01 5.1358E-01 6.4063E-01 1.2322E+00 1.2828E+00 Non-SCF case, kpt 396 ( 0.52500 0.05000 0.52500), residuals and eigenvalues= 1.13E-15 5.67E-15 5.02E-15 6.94E-15 7.06E-15 2.51E-15 5.99E-11 1.59E-04 1.5330E-01 2.0517E-01 4.2042E-01 4.8218E-01 5.0717E-01 6.3203E-01 1.2371E+00 1.2917E+00 Non-SCF case, kpt 397 ( 0.51875 0.03750 0.51875), residuals and eigenvalues= 8.81E-15 3.51E-15 1.44E-15 2.28E-15 6.96E-15 1.60E-15 4.12E-11 3.36E-05 1.5261E-01 2.0444E-01 4.3256E-01 4.8154E-01 5.0000E-01 6.2515E-01 1.2410E+00 1.2980E+00 Non-SCF case, kpt 398 ( 0.51250 0.02500 0.51250), residuals and eigenvalues= 1.06E-15 1.71E-15 7.93E-15 4.29E-16 1.49E-15 4.18E-16 4.07E-10 3.49E-06 1.5212E-01 2.0392E-01 4.4395E-01 4.8108E-01 4.9225E-01 6.2015E-01 1.2439E+00 1.3021E+00 Non-SCF case, kpt 399 ( 0.50625 0.01250 0.50625), residuals and eigenvalues= 9.65E-15 6.99E-15 2.79E-16 5.12E-15 2.85E-15 4.74E-15 1.97E-10 6.42E-07 1.5183E-01 2.0361E-01 4.5371E-01 4.8080E-01 4.8471E-01 6.1711E-01 1.2457E+00 1.3044E+00 Non-SCF case, kpt 400 ( 0.50000 0.00000 0.50000), residuals and eigenvalues= 3.82E-16 2.52E-15 9.14E-15 1.66E-15 1.75E-15 4.54E-15 2.82E-10 7.81E-10 1.5173E-01 2.0351E-01 4.5844E-01 4.8071E-01 4.8071E-01 6.1610E-01 1.2463E+00 1.3052E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.7500000, 3.7500000, ] - [ 3.7500000, 0.0000000, 3.7500000, ] - [ 3.7500000, 3.7500000, 0.0000000, ] lattice_lengths: [ 5.30330, 5.30330, 5.30330, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0546875E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.988E-15, diffor: 0.000E+00, } etotal : -3.27080208E+00 entropy : 0.00000000E+00 fermie : 2.61695293E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.89763209 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 37.794E-16; max= 99.879E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 length scales= 7.500000000000 7.500000000000 7.500000000000 bohr = 3.968829064425 3.968829064425 3.968829064425 angstroms prteigrs : about to open file t04o_DS2_EIG Eigenvalues (hartree) for nkpt= 400 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.16114 0.74433 0.74434 0.74434 0.81472 0.81472 0.81474 0.88333 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.0088 0.0000 0.0088 (reduced coord) -0.16103 0.74292 0.74293 0.74337 0.81444 0.81630 0.81631 0.88451 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0175 0.0000 0.0175 (reduced coord) -0.16071 0.73902 0.73903 0.74058 0.81358 0.82069 0.82070 0.88794 kpt# 4, nband= 8, wtk= 1.00000, kpt= 0.0263 0.0000 0.0263 (reduced coord) -0.16018 0.73334 0.73334 0.73620 0.81216 0.82721 0.82721 0.89339 kpt# 5, nband= 8, wtk= 1.00000, kpt= 0.0351 0.0000 0.0351 (reduced coord) -0.15943 0.72652 0.72653 0.73054 0.81021 0.83518 0.83519 0.90054 kpt# 6, nband= 8, wtk= 1.00000, kpt= 0.0439 0.0000 0.0439 (reduced coord) -0.15847 0.71904 0.71904 0.72392 0.80776 0.84415 0.84415 0.90908 kpt# 7, nband= 8, wtk= 1.00000, kpt= 0.0526 0.0000 0.0526 (reduced coord) -0.15730 0.71118 0.71118 0.71660 0.80484 0.85381 0.85382 0.91875 kpt# 8, nband= 8, wtk= 1.00000, kpt= 0.0614 0.0000 0.0614 (reduced coord) -0.15591 0.70312 0.70313 0.70878 0.80148 0.86399 0.86400 0.92934 kpt# 9, nband= 8, wtk= 1.00000, kpt= 0.0702 0.0000 0.0702 (reduced coord) -0.15432 0.69499 0.69499 0.70064 0.79774 0.87457 0.87457 0.93028 kpt# 10, nband= 8, wtk= 1.00000, kpt= 0.0789 0.0000 0.0789 (reduced coord) -0.15251 0.68636 0.68636 0.69208 0.79364 0.88523 0.88524 0.91351 kpt# 11, nband= 8, wtk= 1.00000, kpt= 0.0877 0.0000 0.0877 (reduced coord) -0.15049 0.67829 0.67829 0.68361 0.78925 0.89635 0.89635 0.89694 kpt# 12, nband= 8, wtk= 1.00000, kpt= 0.0965 0.0000 0.0965 (reduced coord) -0.14826 0.67029 0.67029 0.67510 0.78458 0.88005 0.90768 0.90768 kpt# 13, nband= 8, wtk= 1.00000, kpt= 0.1053 0.0000 0.1053 (reduced coord) -0.14581 0.66239 0.66239 0.66659 0.77967 0.86294 0.91919 0.91919 kpt# 14, nband= 8, wtk= 1.00000, kpt= 0.1140 0.0000 0.1140 (reduced coord) -0.14315 0.65462 0.65462 0.65812 0.77455 0.84569 0.93086 0.93086 kpt# 15, nband= 8, wtk= 1.00000, kpt= 0.1228 0.0000 0.1228 (reduced coord) -0.14029 0.64697 0.64697 0.64973 0.76924 0.82838 0.94267 0.94267 kpt# 16, nband= 8, wtk= 1.00000, kpt= 0.1316 0.0000 0.1316 (reduced coord) -0.13721 0.63947 0.63947 0.64144 0.76375 0.81107 0.95459 0.95459 kpt# 17, nband= 8, wtk= 1.00000, kpt= 0.1404 0.0000 0.1404 (reduced coord) -0.13392 0.63212 0.63212 0.63327 0.75804 0.79386 0.96660 0.96660 kpt# 18, nband= 8, wtk= 1.00000, kpt= 0.1491 0.0000 0.1491 (reduced coord) -0.13042 0.62492 0.62492 0.62523 0.75198 0.77695 0.97868 0.97868 kpt# 19, nband= 8, wtk= 1.00000, kpt= 0.1579 0.0000 0.1579 (reduced coord) -0.12672 0.61733 0.61788 0.61788 0.74499 0.76096 0.99081 0.99081 kpt# 20, nband= 8, wtk= 1.00000, kpt= 0.1667 0.0000 0.1667 (reduced coord) -0.12281 0.60849 0.61049 0.61049 0.73468 0.74802 1.00248 1.00249 kpt# 21, nband= 8, wtk= 1.00000, kpt= 0.1754 0.0000 0.1754 (reduced coord) -0.11868 0.60091 0.60387 0.60387 0.72063 0.73974 1.01526 1.01526 kpt# 22, nband= 8, wtk= 1.00000, kpt= 0.1842 0.0000 0.1842 (reduced coord) -0.11434 0.59351 0.59735 0.59735 0.70425 0.73331 1.02737 1.02737 kpt# 23, nband= 8, wtk= 1.00000, kpt= 0.1930 0.0000 0.1930 (reduced coord) -0.10980 0.58628 0.59099 0.59099 0.68745 0.72741 1.03944 1.03950 kpt# 24, nband= 8, wtk= 1.00000, kpt= 0.2018 0.0000 0.2018 (reduced coord) -0.10506 0.57923 0.58480 0.58481 0.67059 0.72174 1.05143 1.06010 kpt# 25, nband= 8, wtk= 1.00000, kpt= 0.2105 0.0000 0.2105 (reduced coord) -0.10010 0.57236 0.57879 0.57880 0.65375 0.71621 1.06331 1.06472 kpt# 26, nband= 8, wtk= 1.00000, kpt= 0.2193 0.0000 0.2193 (reduced coord) -0.09494 0.56569 0.57296 0.57296 0.63699 0.71079 1.06945 1.07506 kpt# 27, nband= 8, wtk= 1.00000, kpt= 0.2281 0.0000 0.2281 (reduced coord) -0.08960 0.55919 0.56724 0.56724 0.61926 0.70538 1.07435 1.08635 kpt# 28, nband= 8, wtk= 1.00000, kpt= 0.2368 0.0000 0.2368 (reduced coord) -0.08403 0.55289 0.56176 0.56176 0.60276 0.70014 1.07944 1.09773 kpt# 29, nband= 8, wtk= 1.00000, kpt= 0.2456 0.0000 0.2456 (reduced coord) -0.07826 0.54679 0.55646 0.55647 0.58639 0.69502 1.08468 1.10889 kpt# 30, nband= 8, wtk= 1.00000, kpt= 0.2544 0.0000 0.2544 (reduced coord) -0.07229 0.54089 0.55134 0.55134 0.57014 0.69000 1.09009 1.11981 kpt# 31, nband= 8, wtk= 1.00000, kpt= 0.2632 0.0000 0.2632 (reduced coord) -0.06612 0.53518 0.54640 0.54640 0.55404 0.68512 1.09567 1.13048 kpt# 32, nband= 8, wtk= 1.00000, kpt= 0.2719 0.0000 0.2719 (reduced coord) -0.05974 0.52967 0.53807 0.54163 0.54164 0.68035 1.10140 1.14088 kpt# 33, nband= 8, wtk= 1.00000, kpt= 0.2807 0.0000 0.2807 (reduced coord) -0.05317 0.52226 0.52437 0.53705 0.53705 0.67573 1.10727 1.15099 kpt# 34, nband= 8, wtk= 1.00000, kpt= 0.2895 0.0000 0.2895 (reduced coord) -0.04635 0.50660 0.51935 0.53269 0.53269 0.67166 1.11428 1.16417 kpt# 35, nband= 8, wtk= 1.00000, kpt= 0.2982 0.0000 0.2982 (reduced coord) -0.03938 0.49109 0.51445 0.52845 0.52845 0.66731 1.12043 1.17374 kpt# 36, nband= 8, wtk= 1.00000, kpt= 0.3070 0.0000 0.3070 (reduced coord) -0.03220 0.47577 0.50976 0.52440 0.52440 0.66316 1.12864 1.18445 kpt# 37, nband= 8, wtk= 1.00000, kpt= 0.3158 0.0000 0.3158 (reduced coord) -0.02483 0.46058 0.50526 0.52052 0.52053 0.65912 1.13503 1.19348 kpt# 38, nband= 8, wtk= 1.00000, kpt= 0.3246 0.0000 0.3246 (reduced coord) -0.01727 0.44555 0.50098 0.51683 0.51683 0.65524 1.14152 1.20223 kpt# 39, nband= 8, wtk= 1.00000, kpt= 0.3333 0.0000 0.3333 (reduced coord) -0.00952 0.43069 0.49690 0.51331 0.51331 0.65152 1.14811 1.21070 kpt# 40, nband= 8, wtk= 1.00000, kpt= 0.3421 0.0000 0.3421 (reduced coord) -0.00157 0.41600 0.49303 0.50998 0.50998 0.64797 1.15478 1.21890 kpt# 41, nband= 8, wtk= 1.00000, kpt= 0.3509 0.0000 0.3509 (reduced coord) 0.00656 0.40149 0.48936 0.50682 0.50683 0.64458 1.16151 1.22683 kpt# 42, nband= 8, wtk= 1.00000, kpt= 0.3596 0.0000 0.3596 (reduced coord) 0.01488 0.38715 0.48590 0.50385 0.50385 0.64138 1.16829 1.23450 kpt# 43, nband= 8, wtk= 1.00000, kpt= 0.3684 0.0000 0.3684 (reduced coord) 0.02338 0.37299 0.48265 0.50106 0.50106 0.63835 1.17509 1.24192 kpt# 44, nband= 8, wtk= 1.00000, kpt= 0.3772 0.0000 0.3772 (reduced coord) 0.03206 0.35901 0.47961 0.49845 0.49845 0.63551 1.18188 1.24906 kpt# 45, nband= 8, wtk= 1.00000, kpt= 0.3860 0.0000 0.3860 (reduced coord) 0.04091 0.34522 0.47678 0.49601 0.49602 0.63285 1.18862 1.25593 kpt# 46, nband= 8, wtk= 1.00000, kpt= 0.3947 0.0000 0.3947 (reduced coord) 0.04997 0.33164 0.47416 0.49376 0.49377 0.63055 1.19530 1.26251 kpt# 47, nband= 8, wtk= 1.00000, kpt= 0.4035 0.0000 0.4035 (reduced coord) 0.05916 0.31825 0.47175 0.49169 0.49169 0.62827 1.20185 1.26877 kpt# 48, nband= 8, wtk= 1.00000, kpt= 0.4123 0.0000 0.4123 (reduced coord) 0.06846 0.30508 0.46897 0.48968 0.48968 0.62617 1.20823 1.27331 kpt# 49, nband= 8, wtk= 1.00000, kpt= 0.4211 0.0000 0.4211 (reduced coord) 0.07793 0.29213 0.46697 0.48797 0.48798 0.62427 1.21438 1.27882 kpt# 50, nband= 8, wtk= 1.00000, kpt= 0.4298 0.0000 0.4298 (reduced coord) 0.08752 0.27943 0.46518 0.48645 0.48645 0.62256 1.22024 1.28394 kpt# 51, nband= 8, wtk= 1.00000, kpt= 0.4386 0.0000 0.4386 (reduced coord) 0.09720 0.26701 0.46360 0.48510 0.48511 0.62105 1.22572 1.28861 kpt# 52, nband= 8, wtk= 1.00000, kpt= 0.4474 0.0000 0.4474 (reduced coord) 0.10692 0.25491 0.46223 0.48394 0.48394 0.61974 1.23074 1.29280 kpt# 53, nband= 8, wtk= 1.00000, kpt= 0.4561 0.0000 0.4561 (reduced coord) 0.11660 0.24322 0.46108 0.48295 0.48295 0.61863 1.23522 1.29645 kpt# 54, nband= 8, wtk= 1.00000, kpt= 0.4649 0.0000 0.4649 (reduced coord) 0.12610 0.23207 0.46013 0.48215 0.48215 0.61772 1.23906 1.29952 kpt# 55, nband= 8, wtk= 1.00000, kpt= 0.4737 0.0000 0.4737 (reduced coord) 0.13517 0.22171 0.45939 0.48152 0.48152 0.61701 1.24216 1.30196 kpt# 56, nband= 8, wtk= 1.00000, kpt= 0.4825 0.0000 0.4825 (reduced coord) 0.14328 0.21269 0.45886 0.48107 0.48107 0.61650 1.24444 1.30374 kpt# 57, nband= 8, wtk= 1.00000, kpt= 0.4912 0.0000 0.4912 (reduced coord) 0.14936 0.20606 0.45855 0.48080 0.48080 0.61620 1.24584 1.30482 kpt# 58, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) 0.15173 0.20351 0.45844 0.48071 0.48071 0.61610 1.24632 1.30518 kpt# 59, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0089 0.5089 (reduced coord) 0.15183 0.20361 0.45375 0.47985 0.48561 0.61713 1.24570 1.30512 kpt# 60, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0179 0.5179 (reduced coord) 0.15213 0.20393 0.44462 0.47733 0.49535 0.62015 1.24387 1.30435 kpt# 61, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0268 0.5268 (reduced coord) 0.15263 0.20446 0.43455 0.47337 0.50645 0.62495 1.24082 1.29931 kpt# 62, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0357 0.5357 (reduced coord) 0.15334 0.20520 0.42430 0.46821 0.51813 0.63128 1.23659 1.29064 kpt# 63, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0446 0.5446 (reduced coord) 0.15424 0.20615 0.41409 0.46214 0.53018 0.63886 1.23120 1.27547 kpt# 64, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0536 0.5536 (reduced coord) 0.15534 0.20731 0.40400 0.45539 0.54252 0.64745 1.22471 1.25596 kpt# 65, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0625 0.5625 (reduced coord) 0.15665 0.20868 0.39407 0.44816 0.55512 0.65686 1.21718 1.23842 kpt# 66, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0714 0.5714 (reduced coord) 0.15818 0.21027 0.38440 0.44064 0.56857 0.66698 1.20866 1.22328 kpt# 67, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0804 0.5804 (reduced coord) 0.15989 0.21205 0.37481 0.43285 0.58164 0.67762 1.19924 1.20662 kpt# 68, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0893 0.5893 (reduced coord) 0.16180 0.21403 0.36542 0.42493 0.59492 0.68872 1.18900 1.18948 kpt# 69, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0982 0.5982 (reduced coord) 0.16391 0.21621 0.35622 0.41695 0.60842 0.70021 1.17199 1.17803 kpt# 70, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1071 0.6071 (reduced coord) 0.16623 0.21859 0.34722 0.40897 0.62212 0.71203 1.15426 1.16642 kpt# 71, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1161 0.6161 (reduced coord) 0.16875 0.22118 0.33847 0.40112 0.63661 0.72439 1.13657 1.15514 kpt# 72, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1250 0.6250 (reduced coord) 0.17147 0.22393 0.32986 0.39325 0.65073 0.73678 1.11852 1.14240 kpt# 73, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1339 0.6339 (reduced coord) 0.17439 0.22687 0.32146 0.38549 0.66505 0.74939 1.10040 1.12926 kpt# 74, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1429 0.6429 (reduced coord) 0.17750 0.22997 0.31326 0.37786 0.67957 0.76216 1.08093 1.11527 kpt# 75, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1518 0.6518 (reduced coord) 0.18083 0.23325 0.30526 0.37039 0.69429 0.77512 1.06283 1.10161 kpt# 76, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1607 0.6607 (reduced coord) 0.18435 0.23667 0.29747 0.36310 0.70920 0.78820 1.04476 1.08776 kpt# 77, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1696 0.6696 (reduced coord) 0.18808 0.24016 0.28985 0.35602 0.72427 0.80136 1.02675 1.07274 kpt# 78, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1786 0.6786 (reduced coord) 0.19200 0.24383 0.28247 0.34919 0.73956 0.81459 1.00881 1.05878 kpt# 79, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1875 0.6875 (reduced coord) 0.19613 0.24757 0.27529 0.34264 0.75504 0.82782 0.99097 1.04486 kpt# 80, nband= 8, wtk= 1.00000, kpt= 0.5000 0.1964 0.6964 (reduced coord) 0.20047 0.25133 0.26831 0.33644 0.77071 0.84097 0.97323 1.03107 kpt# 81, nband= 8, wtk= 1.00000, kpt= 0.5000 0.2054 0.7054 (reduced coord) 0.20501 0.25508 0.26154 0.33066 0.78752 0.85406 0.95565 1.01783 kpt# 82, nband= 8, wtk= 1.00000, kpt= 0.5000 0.2143 0.7143 (reduced coord) 0.20975 0.25497 0.25862 0.32541 0.80358 0.86661 0.93815 1.00478 kpt# 83, nband= 8, wtk= 1.00000, kpt= 0.5000 0.2232 0.7232 (reduced coord) 0.21469 0.24861 0.26184 0.32087 0.81982 0.87839 0.92078 0.99260 kpt# 84, nband= 8, wtk= 1.00000, kpt= 0.5000 0.2321 0.7321 (reduced coord) 0.21983 0.24244 0.26449 0.31727 0.83623 0.88869 0.90356 0.98201 kpt# 85, nband= 8, wtk= 1.00000, kpt= 0.5000 0.2411 0.7411 (reduced coord) 0.22518 0.23649 0.26627 0.31491 0.85282 0.88649 0.89620 0.97432 kpt# 86, nband= 8, wtk= 1.00000, kpt= 0.5000 0.2500 0.7500 (reduced coord) 0.23073 0.23074 0.26691 0.31409 0.86957 0.86957 0.89907 0.97139 kpt# 87, nband= 8, wtk= 1.00000, kpt= 0.4938 0.2563 0.7500 (reduced coord) 0.22688 0.23348 0.26744 0.31504 0.85687 0.88144 0.89848 0.97307 kpt# 88, nband= 8, wtk= 1.00000, kpt= 0.4875 0.2625 0.7500 (reduced coord) 0.22322 0.23411 0.26848 0.31820 0.84274 0.89348 0.89687 0.97752 kpt# 89, nband= 8, wtk= 1.00000, kpt= 0.4813 0.2688 0.7500 (reduced coord) 0.21975 0.23331 0.26912 0.32372 0.82709 0.89464 0.90566 0.98377 kpt# 90, nband= 8, wtk= 1.00000, kpt= 0.4750 0.2750 0.7500 (reduced coord) 0.21649 0.23173 0.26902 0.33136 0.81141 0.89214 0.91803 0.99135 kpt# 91, nband= 8, wtk= 1.00000, kpt= 0.4688 0.2813 0.7500 (reduced coord) 0.21342 0.22976 0.26823 0.34065 0.79532 0.88954 0.93055 0.99975 kpt# 92, nband= 8, wtk= 1.00000, kpt= 0.4625 0.2875 0.7500 (reduced coord) 0.21056 0.22764 0.26697 0.35112 0.77898 0.88699 0.94322 1.00866 kpt# 93, nband= 8, wtk= 1.00000, kpt= 0.4563 0.2938 0.7500 (reduced coord) 0.20789 0.22550 0.26544 0.36244 0.76249 0.88453 0.95603 1.01789 kpt# 94, nband= 8, wtk= 1.00000, kpt= 0.4500 0.3000 0.7500 (reduced coord) 0.20542 0.22342 0.26379 0.37439 0.74595 0.88221 0.96898 1.02729 kpt# 95, nband= 8, wtk= 1.00000, kpt= 0.4438 0.3063 0.7500 (reduced coord) 0.20315 0.22143 0.26211 0.38682 0.72941 0.88006 0.98205 1.03674 kpt# 96, nband= 8, wtk= 1.00000, kpt= 0.4375 0.3125 0.7500 (reduced coord) 0.20107 0.21957 0.26047 0.39961 0.71293 0.87807 0.99524 1.04613 kpt# 97, nband= 8, wtk= 1.00000, kpt= 0.4313 0.3188 0.7500 (reduced coord) 0.19920 0.21786 0.25896 0.41271 0.69658 0.87627 1.00852 1.05585 kpt# 98, nband= 8, wtk= 1.00000, kpt= 0.4250 0.3250 0.7500 (reduced coord) 0.19752 0.21630 0.25753 0.42602 0.68033 0.87466 1.02188 1.06481 kpt# 99, nband= 8, wtk= 1.00000, kpt= 0.4188 0.3313 0.7500 (reduced coord) 0.19604 0.21492 0.25623 0.43950 0.66427 0.87323 1.03529 1.07336 kpt# 100, nband= 8, wtk= 1.00000, kpt= 0.4125 0.3375 0.7500 (reduced coord) 0.19475 0.21371 0.25509 0.45308 0.64846 0.87199 1.04871 1.08136 kpt# 101, nband= 8, wtk= 1.00000, kpt= 0.4063 0.3438 0.7500 (reduced coord) 0.19366 0.21268 0.25410 0.46665 0.63301 0.87094 1.06208 1.08863 kpt# 102, nband= 8, wtk= 1.00000, kpt= 0.4000 0.3500 0.7500 (reduced coord) 0.19275 0.21180 0.25321 0.48002 0.61735 0.86999 1.07477 1.09455 kpt# 103, nband= 8, wtk= 1.00000, kpt= 0.3938 0.3563 0.7500 (reduced coord) 0.19206 0.21118 0.25258 0.49295 0.60326 0.86938 1.08889 1.10091 kpt# 104, nband= 8, wtk= 1.00000, kpt= 0.3875 0.3625 0.7500 (reduced coord) 0.19157 0.21071 0.25212 0.50473 0.59065 0.86889 1.10077 1.10484 kpt# 105, nband= 8, wtk= 1.00000, kpt= 0.3813 0.3688 0.7500 (reduced coord) 0.19128 0.21042 0.25184 0.51388 0.58100 0.86860 1.10727 1.11041 kpt# 106, nband= 8, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord) 0.19118 0.21033 0.25175 0.51758 0.57713 0.86851 1.10810 1.11456 kpt# 107, nband= 8, wtk= 1.00000, kpt= 0.3688 0.3688 0.7375 (reduced coord) 0.19522 0.19976 0.25473 0.52136 0.58174 0.88608 1.09897 1.10307 kpt# 108, nband= 8, wtk= 1.00000, kpt= 0.3625 0.3625 0.7250 (reduced coord) 0.18876 0.19947 0.25849 0.52534 0.58651 0.90369 1.08992 1.09168 kpt# 109, nband= 8, wtk= 1.00000, kpt= 0.3563 0.3563 0.7125 (reduced coord) 0.17758 0.20391 0.26269 0.52948 0.59145 0.92119 1.07985 1.08042 kpt# 110, nband= 8, wtk= 1.00000, kpt= 0.3500 0.3500 0.7000 (reduced coord) 0.16647 0.20855 0.26728 0.53381 0.59655 0.93862 1.06760 1.06998 kpt# 111, nband= 8, wtk= 1.00000, kpt= 0.3438 0.3438 0.6875 (reduced coord) 0.15545 0.21340 0.27217 0.53834 0.60184 0.95596 1.05662 1.06127 kpt# 112, nband= 8, wtk= 1.00000, kpt= 0.3375 0.3375 0.6750 (reduced coord) 0.14454 0.21844 0.27732 0.54305 0.60731 0.97306 1.04579 1.05268 kpt# 113, nband= 8, wtk= 1.00000, kpt= 0.3313 0.3313 0.6625 (reduced coord) 0.13376 0.22368 0.28271 0.54795 0.61295 0.98982 1.03510 1.04420 kpt# 114, nband= 8, wtk= 1.00000, kpt= 0.3250 0.3250 0.6500 (reduced coord) 0.12313 0.22912 0.28832 0.55303 0.61878 1.00611 1.02458 1.03586 kpt# 115, nband= 8, wtk= 1.00000, kpt= 0.3188 0.3188 0.6375 (reduced coord) 0.11266 0.23476 0.29415 0.55831 0.62478 1.01422 1.02172 1.02764 kpt# 116, nband= 8, wtk= 1.00000, kpt= 0.3125 0.3125 0.6250 (reduced coord) 0.10235 0.24059 0.30018 0.56376 0.63095 1.00402 1.01956 1.03644 kpt# 117, nband= 8, wtk= 1.00000, kpt= 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0.09307 0.10544 0.59629 0.64106 0.70469 0.77839 0.89153 0.92172 kpt# 224, nband= 8, wtk= 1.00000, kpt= 0.5321 0.4357 0.5321 (reduced coord) 0.09473 0.10719 0.58106 0.63413 0.69938 0.78846 0.90064 0.93819 kpt# 225, nband= 8, wtk= 1.00000, kpt= 0.5357 0.4286 0.5357 (reduced coord) 0.09658 0.10915 0.56581 0.62739 0.69379 0.79871 0.90989 0.95534 kpt# 226, nband= 8, wtk= 1.00000, kpt= 0.5393 0.4214 0.5393 (reduced coord) 0.09863 0.11130 0.55057 0.62082 0.68802 0.80915 0.91929 0.97300 kpt# 227, nband= 8, wtk= 1.00000, kpt= 0.5429 0.4143 0.5429 (reduced coord) 0.10088 0.11362 0.53498 0.61444 0.68208 0.81978 0.92880 0.99075 kpt# 228, nband= 8, wtk= 1.00000, kpt= 0.5464 0.4071 0.5464 (reduced coord) 0.10332 0.11618 0.51989 0.60824 0.67618 0.83059 0.93838 1.00901 kpt# 229, nband= 8, wtk= 1.00000, kpt= 0.5500 0.4000 0.5500 (reduced coord) 0.10597 0.11894 0.50491 0.60225 0.67039 0.84182 0.94802 1.02771 kpt# 230, nband= 8, wtk= 1.00000, kpt= 0.5536 0.3929 0.5536 (reduced coord) 0.10880 0.12189 0.49003 0.59640 0.66454 0.85299 0.95755 1.04608 kpt# 231, nband= 8, wtk= 1.00000, kpt= 0.5571 0.3857 0.5571 (reduced coord) 0.11182 0.12503 0.47528 0.59075 0.65877 0.86434 0.96688 1.06380 kpt# 232, nband= 8, wtk= 1.00000, kpt= 0.5607 0.3786 0.5607 (reduced coord) 0.11504 0.12837 0.46067 0.58527 0.65309 0.87588 0.97581 1.07645 kpt# 233, nband= 8, wtk= 1.00000, kpt= 0.5643 0.3714 0.5643 (reduced coord) 0.11850 0.13191 0.44622 0.57999 0.64760 0.88809 0.98399 1.07325 kpt# 234, nband= 8, wtk= 1.00000, kpt= 0.5679 0.3643 0.5679 (reduced coord) 0.12211 0.13562 0.43192 0.57488 0.64215 0.89998 0.99090 1.06634 kpt# 235, nband= 8, wtk= 1.00000, kpt= 0.5714 0.3571 0.5714 (reduced coord) 0.12591 0.13952 0.41778 0.56995 0.63684 0.91204 0.99558 1.06096 kpt# 236, nband= 8, wtk= 1.00000, kpt= 0.5750 0.3500 0.5750 (reduced coord) 0.12990 0.14360 0.40383 0.56520 0.63167 0.92428 0.99688 1.05876 kpt# 237, nband= 8, wtk= 1.00000, kpt= 0.5786 0.3429 0.5786 (reduced coord) 0.13408 0.14785 0.39006 0.56063 0.62666 0.93668 0.99426 1.06037 kpt# 238, nband= 8, wtk= 1.00000, kpt= 0.5821 0.3357 0.5821 (reduced coord) 0.13845 0.15226 0.37649 0.55625 0.62181 0.94923 0.98839 1.06517 kpt# 239, nband= 8, wtk= 1.00000, kpt= 0.5857 0.3286 0.5857 (reduced coord) 0.14301 0.15683 0.36313 0.55205 0.61712 0.96195 0.98044 1.07196 kpt# 240, nband= 8, wtk= 1.00000, kpt= 0.5893 0.3214 0.5893 (reduced coord) 0.14775 0.16155 0.35001 0.54803 0.61261 0.97129 0.97482 1.07985 kpt# 241, nband= 8, wtk= 1.00000, kpt= 0.5929 0.3143 0.5929 (reduced coord) 0.15266 0.16629 0.33710 0.54384 0.60786 0.96130 0.98711 1.08824 kpt# 242, nband= 8, wtk= 1.00000, kpt= 0.5964 0.3071 0.5964 (reduced coord) 0.15775 0.17123 0.32452 0.54021 0.60381 0.95118 1.00057 1.09724 kpt# 243, nband= 8, wtk= 1.00000, kpt= 0.6000 0.3000 0.6000 (reduced coord) 0.16300 0.17624 0.31226 0.53674 0.59983 0.94081 1.01382 1.10589 kpt# 244, nband= 8, wtk= 1.00000, kpt= 0.6036 0.2929 0.6036 (reduced coord) 0.16838 0.18127 0.30040 0.53346 0.59602 0.93035 1.02719 1.12570 kpt# 245, nband= 8, wtk= 1.00000, kpt= 0.6071 0.2857 0.6071 (reduced coord) 0.17385 0.18626 0.28906 0.53036 0.59240 0.91988 1.04067 1.12286 kpt# 246, nband= 8, wtk= 1.00000, kpt= 0.6107 0.2786 0.6107 (reduced coord) 0.17936 0.19115 0.27844 0.52746 0.58898 0.90949 1.05479 1.12073 kpt# 247, nband= 8, wtk= 1.00000, kpt= 0.6143 0.2714 0.6143 (reduced coord) 0.18461 0.19579 0.26879 0.52472 0.58573 0.89909 1.06846 1.11818 kpt# 248, nband= 8, wtk= 1.00000, kpt= 0.6179 0.2643 0.6179 (reduced coord) 0.18910 0.20026 0.26064 0.52216 0.58268 0.88881 1.08349 1.11586 kpt# 249, nband= 8, wtk= 1.00000, kpt= 0.6214 0.2571 0.6214 (reduced coord) 0.19170 0.20493 0.25472 0.51978 0.57981 0.87860 1.09704 1.11387 kpt# 250, nband= 8, wtk= 1.00000, kpt= 0.6250 0.2500 0.6250 (reduced coord) 0.19118 0.21033 0.25175 0.51758 0.57713 0.86851 1.10810 1.11456 kpt# 251, nband= 8, wtk= 1.00000, kpt= 0.6188 0.2500 0.6313 (reduced coord) 0.19128 0.21042 0.25184 0.51388 0.58100 0.86860 1.10727 1.11041 kpt# 252, nband= 8, wtk= 1.00000, kpt= 0.6125 0.2500 0.6375 (reduced coord) 0.19157 0.21071 0.25212 0.50473 0.59065 0.86889 1.10077 1.10484 kpt# 253, nband= 8, wtk= 1.00000, kpt= 0.6063 0.2500 0.6438 (reduced coord) 0.19206 0.21118 0.25258 0.49295 0.60326 0.86938 1.08889 1.10091 kpt# 254, nband= 8, wtk= 1.00000, kpt= 0.6000 0.2500 0.6500 (reduced coord) 0.19275 0.21180 0.25321 0.48002 0.61735 0.86999 1.07477 1.09455 kpt# 255, nband= 8, wtk= 1.00000, kpt= 0.5938 0.2500 0.6563 (reduced coord) 0.19366 0.21268 0.25410 0.46665 0.63301 0.87094 1.06208 1.08863 kpt# 256, nband= 8, wtk= 1.00000, kpt= 0.5875 0.2500 0.6625 (reduced coord) 0.19475 0.21371 0.25509 0.45308 0.64846 0.87199 1.04871 1.08136 kpt# 257, nband= 8, wtk= 1.00000, kpt= 0.5813 0.2500 0.6688 (reduced coord) 0.19604 0.21492 0.25623 0.43950 0.66427 0.87323 1.03529 1.07336 kpt# 258, nband= 8, wtk= 1.00000, kpt= 0.5750 0.2500 0.6750 (reduced coord) 0.19752 0.21630 0.25753 0.42602 0.68033 0.87466 1.02188 1.06481 kpt# 259, nband= 8, wtk= 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0.17617 0.18914 0.34165 0.37404 0.82028 0.83499 0.96479 1.01579 kpt# 281, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3188 0.6813 (reduced coord) 0.17039 0.18368 0.35166 0.38334 0.81521 0.83008 0.97344 1.02250 kpt# 282, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3250 0.6750 (reduced coord) 0.16480 0.17831 0.36190 0.39292 0.81028 0.82518 0.98227 1.02916 kpt# 283, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3313 0.6688 (reduced coord) 0.15938 0.17305 0.37236 0.40275 0.80552 0.82032 0.99127 1.03563 kpt# 284, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3375 0.6625 (reduced coord) 0.15415 0.16791 0.38303 0.41281 0.80091 0.81553 1.00043 1.04173 kpt# 285, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3438 0.6563 (reduced coord) 0.14910 0.16290 0.39390 0.42308 0.79643 0.81063 1.00974 1.04683 kpt# 286, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3500 0.6500 (reduced coord) 0.14424 0.15805 0.40499 0.43356 0.79213 0.80600 1.01919 1.05132 kpt# 287, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3563 0.6438 (reduced coord) 0.13958 0.15336 0.41628 0.44422 0.78800 0.80148 1.02877 1.05439 kpt# 288, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3625 0.6375 (reduced coord) 0.13511 0.14884 0.42776 0.45506 0.78403 0.79708 1.03848 1.05546 kpt# 289, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3688 0.6313 (reduced coord) 0.13083 0.14449 0.43944 0.46607 0.78022 0.79281 1.04828 1.05397 kpt# 290, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3750 0.6250 (reduced coord) 0.12676 0.14033 0.45131 0.47724 0.77658 0.78875 1.05007 1.05915 kpt# 291, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3813 0.6188 (reduced coord) 0.12280 0.13634 0.46327 0.48850 0.77279 0.78450 1.04293 1.06821 kpt# 292, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3875 0.6125 (reduced coord) 0.11912 0.13254 0.47550 0.49993 0.76945 0.78062 1.03373 1.07697 kpt# 293, nband= 8, wtk= 1.00000, kpt= 0.5000 0.3938 0.6063 (reduced coord) 0.11563 0.12894 0.48790 0.51149 0.76626 0.77687 1.02297 1.06929 kpt# 294, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4000 0.6000 (reduced coord) 0.11235 0.12554 0.50047 0.52316 0.76322 0.77326 1.01117 1.05088 kpt# 295, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4063 0.5938 (reduced coord) 0.10926 0.12233 0.51320 0.53492 0.76031 0.76976 0.99870 1.03215 kpt# 296, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4125 0.5875 (reduced coord) 0.10637 0.11932 0.52609 0.54677 0.75753 0.76638 0.98583 1.01360 kpt# 297, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4188 0.5813 (reduced coord) 0.10367 0.11658 0.53969 0.55893 0.75500 0.76285 0.97262 0.99557 kpt# 298, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4250 0.5750 (reduced coord) 0.10118 0.11397 0.55285 0.57092 0.75243 0.75961 0.95955 0.97761 kpt# 299, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4313 0.5688 (reduced coord) 0.09888 0.11156 0.56611 0.58292 0.74995 0.75643 0.94659 0.96003 kpt# 300, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4375 0.5625 (reduced coord) 0.09679 0.10936 0.57945 0.59493 0.74752 0.75326 0.93386 0.94290 kpt# 301, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4438 0.5563 (reduced coord) 0.09489 0.10736 0.59284 0.60690 0.74510 0.75005 0.92149 0.92628 kpt# 302, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4500 0.5500 (reduced coord) 0.09320 0.10558 0.60625 0.61879 0.74264 0.74674 0.90961 0.91029 kpt# 303, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4563 0.5438 (reduced coord) 0.09170 0.10400 0.61961 0.63055 0.74006 0.74326 0.89505 0.89837 kpt# 304, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4625 0.5375 (reduced coord) 0.09041 0.10263 0.63287 0.64213 0.73725 0.73951 0.88074 0.88796 kpt# 305, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4688 0.5313 (reduced coord) 0.08931 0.10147 0.64592 0.65344 0.73406 0.73538 0.86761 0.87856 kpt# 306, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4750 0.5250 (reduced coord) 0.08841 0.10052 0.65863 0.66440 0.73031 0.73075 0.85597 0.87040 kpt# 307, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4813 0.5188 (reduced coord) 0.08771 0.09978 0.67084 0.67487 0.72552 0.72577 0.84621 0.86373 kpt# 308, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4875 0.5125 (reduced coord) 0.08721 0.09926 0.68227 0.68468 0.71965 0.72027 0.83879 0.85877 kpt# 309, nband= 8, wtk= 1.00000, kpt= 0.5000 0.4938 0.5063 (reduced coord) 0.08691 0.09894 0.69240 0.69338 0.71341 0.71392 0.83413 0.85570 kpt# 310, nband= 8, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) 0.08678 0.09881 0.69749 0.69749 0.70918 0.70918 0.83248 0.85463 kpt# 311, nband= 8, wtk= 1.00000, kpt= 0.4964 0.4964 0.5071 (reduced coord) 0.08690 0.09893 0.69207 0.69349 0.71289 0.71407 0.83407 0.85567 kpt# 312, nband= 8, wtk= 1.00000, kpt= 0.4929 0.4929 0.5143 (reduced coord) 0.08720 0.09925 0.68157 0.68604 0.71710 0.72232 0.83867 0.85870 kpt# 313, nband= 8, wtk= 1.00000, kpt= 0.4893 0.4893 0.5214 (reduced coord) 0.08769 0.09977 0.66901 0.67824 0.71911 0.73104 0.84579 0.86367 kpt# 314, nband= 8, wtk= 1.00000, kpt= 0.4857 0.4857 0.5286 (reduced coord) 0.08838 0.10049 0.65541 0.67050 0.71896 0.74007 0.85464 0.87072 kpt# 315, nband= 8, wtk= 1.00000, kpt= 0.4821 0.4821 0.5357 (reduced coord) 0.08926 0.10142 0.64113 0.66290 0.71703 0.74934 0.86414 0.88017 kpt# 316, nband= 8, wtk= 1.00000, kpt= 0.4786 0.4786 0.5429 (reduced coord) 0.09033 0.10255 0.62642 0.65545 0.71377 0.75883 0.87346 0.89216 kpt# 317, nband= 8, wtk= 1.00000, kpt= 0.4750 0.4750 0.5500 (reduced coord) 0.09160 0.10389 0.61144 0.64817 0.70956 0.76851 0.88252 0.90623 kpt# 318, nband= 8, wtk= 1.00000, kpt= 0.4714 0.4714 0.5571 (reduced coord) 0.09307 0.10544 0.59629 0.64106 0.70469 0.77839 0.89153 0.92172 kpt# 319, nband= 8, wtk= 1.00000, kpt= 0.4679 0.4679 0.5643 (reduced coord) 0.09473 0.10719 0.58106 0.63413 0.69938 0.78846 0.90064 0.93819 kpt# 320, nband= 8, wtk= 1.00000, kpt= 0.4643 0.4643 0.5714 (reduced coord) 0.09658 0.10915 0.56581 0.62739 0.69379 0.79871 0.90989 0.95534 kpt# 321, nband= 8, wtk= 1.00000, kpt= 0.4607 0.4607 0.5786 (reduced coord) 0.09863 0.11130 0.55057 0.62082 0.68802 0.80915 0.91929 0.97300 kpt# 322, nband= 8, wtk= 1.00000, kpt= 0.4571 0.4571 0.5857 (reduced coord) 0.10088 0.11362 0.53498 0.61444 0.68208 0.81978 0.92880 0.99075 kpt# 323, nband= 8, wtk= 1.00000, kpt= 0.4536 0.4536 0.5929 (reduced coord) 0.10332 0.11618 0.51989 0.60824 0.67618 0.83059 0.93838 1.00901 kpt# 324, nband= 8, wtk= 1.00000, kpt= 0.4500 0.4500 0.6000 (reduced coord) 0.10597 0.11894 0.50491 0.60225 0.67039 0.84182 0.94802 1.02771 kpt# 325, nband= 8, wtk= 1.00000, kpt= 0.4464 0.4464 0.6071 (reduced coord) 0.10880 0.12189 0.49003 0.59640 0.66454 0.85299 0.95755 1.04608 kpt# 326, nband= 8, wtk= 1.00000, kpt= 0.4429 0.4429 0.6143 (reduced coord) 0.11182 0.12503 0.47528 0.59075 0.65877 0.86434 0.96688 1.06380 kpt# 327, nband= 8, wtk= 1.00000, kpt= 0.4393 0.4393 0.6214 (reduced coord) 0.11504 0.12837 0.46067 0.58527 0.65309 0.87588 0.97581 1.07645 kpt# 328, nband= 8, wtk= 1.00000, kpt= 0.4357 0.4357 0.6286 (reduced coord) 0.11850 0.13191 0.44622 0.57999 0.64760 0.88809 0.98399 1.07325 kpt# 329, nband= 8, wtk= 1.00000, kpt= 0.4321 0.4321 0.6357 (reduced coord) 0.12211 0.13562 0.43192 0.57488 0.64215 0.89998 0.99090 1.06634 kpt# 330, nband= 8, wtk= 1.00000, kpt= 0.4286 0.4286 0.6429 (reduced coord) 0.12591 0.13952 0.41778 0.56995 0.63684 0.91204 0.99558 1.06096 kpt# 331, nband= 8, wtk= 1.00000, kpt= 0.4250 0.4250 0.6500 (reduced coord) 0.12990 0.14360 0.40383 0.56520 0.63167 0.92428 0.99688 1.05876 kpt# 332, nband= 8, wtk= 1.00000, kpt= 0.4214 0.4214 0.6571 (reduced coord) 0.13408 0.14785 0.39006 0.56063 0.62666 0.93668 0.99426 1.06037 kpt# 333, nband= 8, wtk= 1.00000, kpt= 0.4179 0.4179 0.6643 (reduced coord) 0.13845 0.15226 0.37649 0.55625 0.62181 0.94923 0.98839 1.06517 kpt# 334, nband= 8, wtk= 1.00000, kpt= 0.4143 0.4143 0.6714 (reduced coord) 0.14301 0.15683 0.36313 0.55205 0.61712 0.96195 0.98044 1.07196 kpt# 335, nband= 8, wtk= 1.00000, kpt= 0.4107 0.4107 0.6786 (reduced coord) 0.14775 0.16155 0.35001 0.54803 0.61261 0.97129 0.97482 1.07985 kpt# 336, nband= 8, wtk= 1.00000, kpt= 0.4071 0.4071 0.6857 (reduced coord) 0.15266 0.16629 0.33710 0.54384 0.60786 0.96130 0.98711 1.08824 kpt# 337, nband= 8, wtk= 1.00000, kpt= 0.4036 0.4036 0.6929 (reduced coord) 0.15775 0.17123 0.32452 0.54021 0.60381 0.95118 1.00057 1.09724 kpt# 338, nband= 8, wtk= 1.00000, kpt= 0.4000 0.4000 0.7000 (reduced coord) 0.16300 0.17624 0.31226 0.53674 0.59983 0.94081 1.01382 1.10589 kpt# 339, nband= 8, wtk= 1.00000, kpt= 0.3964 0.3964 0.7071 (reduced coord) 0.16838 0.18127 0.30040 0.53346 0.59602 0.93035 1.02719 1.12571 kpt# 340, nband= 8, wtk= 1.00000, kpt= 0.3929 0.3929 0.7143 (reduced coord) 0.17385 0.18626 0.28906 0.53036 0.59240 0.91988 1.04067 1.12286 kpt# 341, nband= 8, wtk= 1.00000, kpt= 0.3893 0.3893 0.7214 (reduced coord) 0.17936 0.19115 0.27844 0.52746 0.58898 0.90949 1.05479 1.12073 kpt# 342, nband= 8, wtk= 1.00000, kpt= 0.3857 0.3857 0.7286 (reduced coord) 0.18461 0.19579 0.26879 0.52472 0.58573 0.89909 1.06846 1.11818 kpt# 343, nband= 8, wtk= 1.00000, kpt= 0.3821 0.3821 0.7357 (reduced coord) 0.18910 0.20026 0.26064 0.52216 0.58268 0.88881 1.08349 1.11586 kpt# 344, nband= 8, wtk= 1.00000, kpt= 0.3786 0.3786 0.7429 (reduced coord) 0.19170 0.20493 0.25472 0.51978 0.57981 0.87860 1.09704 1.11387 kpt# 345, nband= 8, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord) 0.19118 0.21033 0.25175 0.51758 0.57713 0.86851 1.10810 1.11456 kpt# 346, nband= 8, wtk= 1.00000, kpt= 0.3821 0.3714 0.7464 (reduced coord) 0.19194 0.20759 0.25290 0.51590 0.58133 0.87361 1.10226 1.11078 kpt# 347, nband= 8, wtk= 1.00000, kpt= 0.3893 0.3679 0.7429 (reduced coord) 0.19199 0.20521 0.25499 0.50995 0.59013 0.87887 1.09108 1.10668 kpt# 348, nband= 8, wtk= 1.00000, kpt= 0.3964 0.3643 0.7393 (reduced coord) 0.19137 0.20312 0.25795 0.50165 0.60162 0.88424 1.07607 1.10163 kpt# 349, nband= 8, wtk= 1.00000, kpt= 0.4036 0.3607 0.7357 (reduced coord) 0.19025 0.20134 0.26173 0.49222 0.61458 0.88978 1.06087 1.09636 kpt# 350, nband= 8, wtk= 1.00000, kpt= 0.4107 0.3571 0.7321 (reduced coord) 0.18881 0.19978 0.26622 0.48227 0.62880 0.89548 1.04508 1.08991 kpt# 351, nband= 8, wtk= 1.00000, kpt= 0.4179 0.3536 0.7286 (reduced coord) 0.18722 0.19832 0.27130 0.47209 0.64346 0.90122 1.02871 1.08389 kpt# 352, nband= 8, wtk= 1.00000, kpt= 0.4250 0.3500 0.7250 (reduced coord) 0.18560 0.19695 0.27687 0.46183 0.65847 0.90703 1.01226 1.07726 kpt# 353, nband= 8, wtk= 1.00000, kpt= 0.4321 0.3464 0.7214 (reduced coord) 0.18402 0.19565 0.28285 0.45161 0.67365 0.91272 0.99567 1.07030 kpt# 354, nband= 8, wtk= 1.00000, kpt= 0.4393 0.3429 0.7179 (reduced coord) 0.18253 0.19443 0.28915 0.44148 0.68906 0.91810 0.97925 1.06278 kpt# 355, nband= 8, wtk= 1.00000, kpt= 0.4464 0.3393 0.7143 (reduced coord) 0.18116 0.19332 0.29580 0.43149 0.70472 0.92256 0.96383 1.05557 kpt# 356, nband= 8, wtk= 1.00000, kpt= 0.4536 0.3357 0.7107 (reduced coord) 0.17995 0.19231 0.30268 0.42168 0.72054 0.92359 0.95151 1.04833 kpt# 357, nband= 8, wtk= 1.00000, kpt= 0.4607 0.3321 0.7071 (reduced coord) 0.17889 0.19144 0.30976 0.41212 0.73656 0.91637 0.94768 1.04127 kpt# 358, nband= 8, wtk= 1.00000, kpt= 0.4679 0.3286 0.7036 (reduced coord) 0.17800 0.19069 0.31696 0.40288 0.75272 0.90260 0.95025 1.03450 kpt# 359, nband= 8, wtk= 1.00000, kpt= 0.4750 0.3250 0.7000 (reduced coord) 0.17728 0.19008 0.32413 0.39407 0.76899 0.88681 0.95457 1.02822 kpt# 360, nband= 8, wtk= 1.00000, kpt= 0.4821 0.3214 0.6964 (reduced coord) 0.17674 0.18962 0.33104 0.38593 0.78531 0.87046 0.95893 1.02275 kpt# 361, nband= 8, wtk= 1.00000, kpt= 0.4893 0.3179 0.6929 (reduced coord) 0.17637 0.18931 0.33712 0.37904 0.80151 0.85385 0.96248 1.01845 kpt# 362, nband= 8, wtk= 1.00000, kpt= 0.4964 0.3143 0.6893 (reduced coord) 0.17619 0.18916 0.34108 0.37467 0.81649 0.83879 0.96452 1.01610 kpt# 363, nband= 8, wtk= 1.00000, kpt= 0.5036 0.3107 0.6857 (reduced coord) 0.17619 0.18916 0.34108 0.37467 0.81649 0.83879 0.96452 1.01610 kpt# 364, nband= 8, wtk= 1.00000, kpt= 0.5107 0.3071 0.6821 (reduced coord) 0.17637 0.18931 0.33712 0.37904 0.80151 0.85385 0.96248 1.01845 kpt# 365, nband= 8, wtk= 1.00000, kpt= 0.5179 0.3036 0.6786 (reduced coord) 0.17674 0.18962 0.33104 0.38593 0.78531 0.87046 0.95893 1.02275 kpt# 366, nband= 8, wtk= 1.00000, kpt= 0.5250 0.3000 0.6750 (reduced coord) 0.17728 0.19008 0.32413 0.39407 0.76899 0.88681 0.95457 1.02822 kpt# 367, nband= 8, wtk= 1.00000, kpt= 0.5321 0.2964 0.6714 (reduced coord) 0.17800 0.19069 0.31696 0.40288 0.75272 0.90260 0.95025 1.03450 kpt# 368, nband= 8, wtk= 1.00000, kpt= 0.5393 0.2929 0.6679 (reduced coord) 0.17889 0.19144 0.30976 0.41212 0.73656 0.91637 0.94768 1.04127 kpt# 369, nband= 8, wtk= 1.00000, kpt= 0.5464 0.2893 0.6643 (reduced coord) 0.17995 0.19231 0.30268 0.42168 0.72054 0.92359 0.95151 1.04833 kpt# 370, nband= 8, wtk= 1.00000, kpt= 0.5536 0.2857 0.6607 (reduced coord) 0.18116 0.19332 0.29580 0.43149 0.70472 0.92256 0.96383 1.05557 kpt# 371, nband= 8, wtk= 1.00000, kpt= 0.5607 0.2821 0.6571 (reduced coord) 0.18253 0.19443 0.28915 0.44148 0.68906 0.91810 0.97925 1.06278 kpt# 372, nband= 8, wtk= 1.00000, kpt= 0.5679 0.2786 0.6536 (reduced coord) 0.18402 0.19565 0.28285 0.45161 0.67365 0.91272 0.99567 1.07030 kpt# 373, nband= 8, wtk= 1.00000, kpt= 0.5750 0.2750 0.6500 (reduced coord) 0.18560 0.19695 0.27687 0.46183 0.65847 0.90703 1.01226 1.07726 kpt# 374, nband= 8, wtk= 1.00000, kpt= 0.5821 0.2714 0.6464 (reduced coord) 0.18722 0.19832 0.27130 0.47209 0.64346 0.90122 1.02871 1.08389 kpt# 375, nband= 8, wtk= 1.00000, kpt= 0.5893 0.2679 0.6429 (reduced coord) 0.18881 0.19978 0.26622 0.48227 0.62880 0.89548 1.04508 1.08991 kpt# 376, nband= 8, wtk= 1.00000, kpt= 0.5964 0.2643 0.6393 (reduced coord) 0.19025 0.20134 0.26173 0.49222 0.61458 0.88978 1.06087 1.09636 kpt# 377, nband= 8, wtk= 1.00000, kpt= 0.6036 0.2607 0.6357 (reduced coord) 0.19137 0.20312 0.25795 0.50165 0.60162 0.88424 1.07607 1.10163 kpt# 378, nband= 8, wtk= 1.00000, kpt= 0.6107 0.2571 0.6321 (reduced coord) 0.19199 0.20521 0.25499 0.50995 0.59013 0.87887 1.09108 1.10668 kpt# 379, nband= 8, wtk= 1.00000, kpt= 0.6179 0.2536 0.6286 (reduced coord) 0.19194 0.20759 0.25290 0.51590 0.58133 0.87361 1.10226 1.11078 kpt# 380, nband= 8, wtk= 1.00000, kpt= 0.6250 0.2500 0.6250 (reduced coord) 0.19118 0.21033 0.25175 0.51758 0.57713 0.86851 1.10810 1.11456 kpt# 381, nband= 8, wtk= 1.00000, kpt= 0.6188 0.2375 0.6188 (reduced coord) 0.18733 0.21968 0.25035 0.51398 0.57269 0.85100 1.11728 1.12616 kpt# 382, nband= 8, wtk= 1.00000, kpt= 0.6125 0.2250 0.6125 (reduced coord) 0.18368 0.22603 0.25232 0.51056 0.56840 0.83360 1.12650 1.13784 kpt# 383, nband= 8, wtk= 1.00000, kpt= 0.6063 0.2125 0.6063 (reduced coord) 0.18023 0.22800 0.25901 0.50733 0.56425 0.81634 1.13574 1.14960 kpt# 384, nband= 8, wtk= 1.00000, kpt= 0.6000 0.2000 0.6000 (reduced coord) 0.17697 0.22711 0.26891 0.50429 0.56024 0.79927 1.14497 1.16140 kpt# 385, nband= 8, wtk= 1.00000, kpt= 0.5938 0.1875 0.5938 (reduced coord) 0.17392 0.22513 0.28024 0.50143 0.55635 0.78241 1.15418 1.17323 kpt# 386, nband= 8, wtk= 1.00000, kpt= 0.5875 0.1750 0.5875 (reduced coord) 0.17106 0.22279 0.29225 0.49876 0.55256 0.76582 1.16332 1.18506 kpt# 387, nband= 8, wtk= 1.00000, kpt= 0.5813 0.1625 0.5813 (reduced coord) 0.16840 0.22038 0.30465 0.49627 0.54884 0.74953 1.17235 1.19685 kpt# 388, nband= 8, wtk= 1.00000, kpt= 0.5750 0.1500 0.5750 (reduced coord) 0.16593 0.21804 0.31730 0.49397 0.54515 0.73361 1.18124 1.20864 kpt# 389, nband= 8, wtk= 1.00000, kpt= 0.5688 0.1375 0.5688 (reduced coord) 0.16366 0.21579 0.33011 0.49183 0.54109 0.71757 1.18895 1.22016 kpt# 390, nband= 8, wtk= 1.00000, kpt= 0.5625 0.1250 0.5625 (reduced coord) 0.16159 0.21371 0.34304 0.48990 0.53729 0.70268 1.19729 1.23192 kpt# 391, nband= 8, wtk= 1.00000, kpt= 0.5563 0.1125 0.5563 (reduced coord) 0.15972 0.21181 0.35605 0.48815 0.53335 0.68841 1.20531 1.24597 kpt# 392, nband= 8, wtk= 1.00000, kpt= 0.5500 0.1000 0.5500 (reduced coord) 0.15804 0.21009 0.36909 0.48659 0.52916 0.67490 1.21292 1.26806 kpt# 393, nband= 8, wtk= 1.00000, kpt= 0.5438 0.0875 0.5438 (reduced coord) 0.15657 0.20857 0.38212 0.48521 0.52461 0.66232 1.21996 1.26372 kpt# 394, nband= 8, wtk= 1.00000, kpt= 0.5375 0.0750 0.5375 (reduced coord) 0.15529 0.20723 0.39508 0.48402 0.51957 0.65084 1.22642 1.27334 kpt# 395, nband= 8, wtk= 1.00000, kpt= 0.5313 0.0625 0.5313 (reduced coord) 0.15419 0.20610 0.40787 0.48301 0.51358 0.64063 1.23216 1.28284 kpt# 396, nband= 8, wtk= 1.00000, kpt= 0.5250 0.0500 0.5250 (reduced coord) 0.15330 0.20517 0.42042 0.48218 0.50717 0.63203 1.23707 1.29175 kpt# 397, nband= 8, wtk= 1.00000, kpt= 0.5188 0.0375 0.5188 (reduced coord) 0.15261 0.20444 0.43256 0.48154 0.50000 0.62515 1.24102 1.29803 kpt# 398, nband= 8, wtk= 1.00000, kpt= 0.5125 0.0250 0.5125 (reduced coord) 0.15212 0.20392 0.44395 0.48108 0.49225 0.62015 1.24393 1.30206 kpt# 399, nband= 8, wtk= 1.00000, kpt= 0.5063 0.0125 0.5063 (reduced coord) 0.15183 0.20361 0.45371 0.48080 0.48471 0.61711 1.24572 1.30440 kpt# 400, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) 0.15173 0.20351 0.45844 0.48071 0.48071 0.61610 1.24632 1.30518 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00 Bohr amu 2.69815390E+01 ecut 8.00000000E+00 Hartree einterp1 1.00000000E+00 5.00000000E+00 0.00000000E+00 0.00000000E+00 einterp2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 etotal1 -3.2708020813E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 getden1 0 getden2 1 getwfk1 0 getwfk2 1 iscf1 7 iscf2 -2 istwfk1 2 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 istwfk2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 outvar_i_n : Printing only first 50 k-points. ixc 11 jdtset 1 2 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 5.00000000E-01 1.25000000E-01 0.00000000E+00 -3.75000000E-01 1.25000000E-01 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 1.25000000E-01 5.00000000E-01 2.50000000E-01 1.25000000E-01 -3.75000000E-01 2.50000000E-01 1.25000000E-01 5.00000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -2.50000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 1.25000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.77192982E-03 0.00000000E+00 8.77192982E-03 1.75438596E-02 0.00000000E+00 1.75438596E-02 2.63157895E-02 0.00000000E+00 2.63157895E-02 3.50877193E-02 0.00000000E+00 3.50877193E-02 4.38596491E-02 0.00000000E+00 4.38596491E-02 5.26315789E-02 0.00000000E+00 5.26315789E-02 6.14035088E-02 0.00000000E+00 6.14035088E-02 7.01754386E-02 0.00000000E+00 7.01754386E-02 7.89473684E-02 0.00000000E+00 7.89473684E-02 8.77192982E-02 0.00000000E+00 8.77192982E-02 9.64912281E-02 0.00000000E+00 9.64912281E-02 1.05263158E-01 0.00000000E+00 1.05263158E-01 1.14035088E-01 0.00000000E+00 1.14035088E-01 1.22807018E-01 0.00000000E+00 1.22807018E-01 1.31578947E-01 0.00000000E+00 1.31578947E-01 1.40350877E-01 0.00000000E+00 1.40350877E-01 1.49122807E-01 0.00000000E+00 1.49122807E-01 1.57894737E-01 0.00000000E+00 1.57894737E-01 1.66666667E-01 0.00000000E+00 1.66666667E-01 1.75438596E-01 0.00000000E+00 1.75438596E-01 1.84210526E-01 0.00000000E+00 1.84210526E-01 1.92982456E-01 0.00000000E+00 1.92982456E-01 2.01754386E-01 0.00000000E+00 2.01754386E-01 2.10526316E-01 0.00000000E+00 2.10526316E-01 2.19298246E-01 0.00000000E+00 2.19298246E-01 2.28070175E-01 0.00000000E+00 2.28070175E-01 2.36842105E-01 0.00000000E+00 2.36842105E-01 2.45614035E-01 0.00000000E+00 2.45614035E-01 2.54385965E-01 0.00000000E+00 2.54385965E-01 2.63157895E-01 0.00000000E+00 2.63157895E-01 2.71929825E-01 0.00000000E+00 2.71929825E-01 2.80701754E-01 0.00000000E+00 2.80701754E-01 2.89473684E-01 0.00000000E+00 2.89473684E-01 2.98245614E-01 0.00000000E+00 2.98245614E-01 3.07017544E-01 0.00000000E+00 3.07017544E-01 3.15789474E-01 0.00000000E+00 3.15789474E-01 3.24561404E-01 0.00000000E+00 3.24561404E-01 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.42105263E-01 0.00000000E+00 3.42105263E-01 3.50877193E-01 0.00000000E+00 3.50877193E-01 3.59649123E-01 0.00000000E+00 3.59649123E-01 3.68421053E-01 0.00000000E+00 3.68421053E-01 3.77192982E-01 0.00000000E+00 3.77192982E-01 3.85964912E-01 0.00000000E+00 3.85964912E-01 3.94736842E-01 0.00000000E+00 3.94736842E-01 4.03508772E-01 0.00000000E+00 4.03508772E-01 4.12280702E-01 0.00000000E+00 4.12280702E-01 4.21052632E-01 0.00000000E+00 4.21052632E-01 4.29824561E-01 0.00000000E+00 4.29824561E-01 outvar_i_n : Printing only first 50 k-points. kptopt1 1 kptopt2 -11 kptrlatt 8 0 0 0 8 0 0 0 8 kptrlen1 4.24264069E+01 kptrlen2 3.00000000E+01 P mkmem1 29 P mkmem2 400 natom 1 nband1 8 nband2 8 nbdbuf1 0 nbdbuf2 2 ndtset 2 ndivsm 20 ngfft 15 15 15 nkpt1 29 nkpt2 400 nstep 70 nsym 48 ntypat 1 occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.723114 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.228479 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.999924 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.981199 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.002016 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.654127 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.990238 0.000415 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.087608 0.000110 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000366 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.565522 0.002157 0.000000 0.000000 0.000000 0.000000 0.000000 1.987340 1.930623 1.274977 0.000000 0.000000 0.000000 0.000000 0.000000 1.999899 1.960334 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.799008 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.999998 1.999982 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.001864 0.000053 0.000000 0.000000 0.000000 0.000000 0.000000 1.999952 1.764404 0.039866 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 1.307214 0.091545 0.000000 0.000000 0.000000 0.000000 0.000000 1.998577 1.818155 0.015949 0.000003 0.000000 0.000000 0.000000 0.000000 1.726396 1.726307 0.853834 0.063971 0.000000 0.000000 0.000000 0.000000 occopt 7 prtebands 2 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 strten1 -1.9959642848E-04 -1.9959642848E-04 -1.9959642848E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tolvrs1 1.00000000E-10 tolvrs2 0.00000000E+00 tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-14 tsmear 4.00000000E-02 Hartree typat 1 wtk1 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172 0.04688 0.04688 0.04688 0.04688 0.04688 0.02344 0.01172 0.04688 0.04688 0.04688 0.02344 0.01172 0.04688 0.02344 0.00586 0.04688 0.09375 0.04688 0.04688 0.09375 0.04688 0.02344 0.01172 wtk2 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 outvars : Printing only first 50 k-points. znucl 13.00000 ================================================================================ - 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] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013 - - [3] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [4] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [5] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 7.8 wall= 7.9 ================================================================================ Calculation completed. .Delivered 3 WARNINGs and 9 COMMENTs to log file. +Overall time at end (sec) : cpu= 7.8 wall= 7.9