vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.18 20:51:58 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 2 MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.99 0.32 0.75 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07 0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07 1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06 1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 5 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.998 0.459 0.074- 3 2.33 22 2.39 12 2.40 18 2.44 2 0.986 0.540 0.436- 43 1.66 23 2.35 4 2.35 11 2.38 3 0.249 0.460 0.195- 1 2.33 10 2.33 4 2.38 20 2.38 4 0.237 0.540 0.311- 44 1.70 21 2.35 2 2.35 3 2.38 5 0.982 0.234 0.431- 49 1.73 25 2.29 6 2.29 16 2.33 6 0.232 0.234 0.316- 50 1.72 24 2.29 5 2.29 8 2.33 7 0.982 0.306 0.061- 8 2.34 27 2.34 18 2.37 8 0.232 0.306 0.185- 6 2.33 7 2.34 26 2.34 10 2.37 9 0.982 0.383 0.435- 10 2.34 29 2.34 11 2.36 16 2.37 10 0.232 0.383 0.311- 3 2.33 9 2.34 28 2.34 8 2.37 11 0.990 0.461 0.553- 32 2.34 9 2.36 2 2.38 13 2.38 12 0.995 0.537 0.950- 45 1.69 14 2.32 33 2.37 1 2.40 13 0.236 0.463 0.687- 30 2.37 11 2.38 19 2.42 14 2.43 14 0.225 0.542 0.812- 41 1.72 12 2.32 31 2.34 13 2.43 15 0.232 0.234 0.816- 51 1.64 34 2.29 17 2.33 16 0.982 0.306 0.561- 5 2.33 17 2.34 36 2.34 9 2.37 17 0.232 0.306 0.685- 15 2.33 16 2.34 19 2.37 18 0.982 0.383 0.935- 19 2.34 38 2.34 7 2.37 1 2.44 19 0.232 0.383 0.811- 18 2.34 37 2.34 17 2.37 13 2.42 20 0.490 0.463 0.056- 48 2.07 3 2.38 22 2.38 37 2.41 31 2.46 21 0.492 0.540 0.432- 42 1.70 23 2.35 4 2.35 30 2.41 22 0.735 0.459 0.192- 29 2.33 23 2.34 20 2.38 1 2.39 23 0.741 0.538 0.306- 46 1.70 22 2.34 2 2.35 21 2.35 24 0.482 0.234 0.431- 6 2.29 25 2.29 25 0.732 0.234 0.316- 52 1.69 24 2.29 5 2.29 27 2.33 26 0.482 0.306 0.061- 34 2.33 27 2.34 8 2.34 37 2.37 27 0.732 0.306 0.185- 25 2.33 7 2.34 26 2.34 29 2.37 28 0.482 0.383 0.435- 10 2.34 29 2.34 30 2.38 29 0.732 0.383 0.311- 22 2.33 9 2.34 28 2.34 27 2.37 30 0.484 0.461 0.557- 32 2.35 13 2.37 28 2.38 21 2.41 31 0.468 0.547 0.943- 47 1.68 14 2.34 33 2.38 20 2.46 32 0.739 0.460 0.676- 11 2.34 30 2.35 33 2.41 38 2.44 33 0.732 0.525 0.839- 48 1.74 12 2.37 31 2.38 32 2.41 34 0.482 0.234 0.931- 53 1.70 35 2.29 15 2.29 26 2.33 35 0.732 0.234 0.816- 54 1.67 34 2.29 36 2.33 36 0.732 0.306 0.685- 35 2.33 16 2.34 38 2.37 37 0.482 0.383 0.935- 19 2.34 38 2.34 26 2.37 20 2.41 38 0.732 0.383 0.811- 18 2.34 37 2.34 36 2.37 32 2.44 39 0.203 0.658 0.817- 41 1.71 56 2.11 40 0.509 0.659 0.510- 42 1.62 57 2.03 55 2.04 58 2.06 41 0.185 0.600 0.735- 39 1.71 14 1.72 42 0.506 0.595 0.520- 40 1.62 21 1.70 43 0.958 0.590 0.533- 59 0.99 2 1.66 44 0.248 0.591 0.211- 60 1.01 4 1.70 45 0.000 0.592 0.039- 61 1.01 12 1.69 46 0.749 0.588 0.204- 62 1.00 23 1.70 47 0.488 0.599 0.038- 63 1.01 31 1.68 48 0.692 0.469 0.930- 64 1.00 33 1.74 20 2.07 49 0.966 0.180 0.528- 67 0.97 5 1.73 50 0.228 0.179 0.219- 68 0.98 6 1.72 51 0.162 0.174 0.790- 69 0.99 15 1.64 52 0.759 0.179 0.228- 70 0.99 25 1.69 53 0.492 0.181 0.028- 71 0.99 34 1.70 54 0.800 0.177 0.752- 72 1.00 35 1.67 55 0.280 0.685 0.437- 40 2.04 56 0.030 0.707 0.717- 39 2.11 57 0.708 0.688 0.407- 40 2.03 58 0.536 0.688 0.686- 40 2.06 59 0.045 0.597 0.598- 43 0.99 60 0.147 0.594 0.151- 44 1.01 61 0.899 0.595 0.099- 45 1.01 62 0.646 0.594 0.147- 46 1.00 63 0.393 0.601 0.102- 47 1.01 64 0.798 0.447 0.946- 48 1.00 65 0.233 0.806 0.477- 74 1.02 66 0.314 0.796 0.339- 74 1.02 67 0.976 0.145 0.489- 49 0.97 68 0.111 0.169 0.194- 50 0.98 69 0.035 0.169 0.774- 51 0.99 70 0.676 0.175 0.159- 52 0.99 71 0.392 0.177 0.085- 53 0.99 72 0.837 0.179 0.663- 54 1.00 73 0.259 0.856 0.383- 74 1.02 74 0.316 0.822 0.412- 66 1.02 73 1.02 65 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The constrained configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The overall configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.998115410 0.458780800 0.073988870 0.985951800 0.540355090 0.435913950 0.248952840 0.460248310 0.194852330 0.237283430 0.539860030 0.311191710 0.982194330 0.233576860 0.430643760 0.232194330 0.233576860 0.315658360 0.982194330 0.306494220 0.061260900 0.232194330 0.306494220 0.185041220 0.982194330 0.382998350 0.434873350 0.232194330 0.382998350 0.311428770 0.990201550 0.461049770 0.553285490 0.994605940 0.537298390 0.950119930 0.235809000 0.462634150 0.687320630 0.225430300 0.542297200 0.812040560 0.232194330 0.233576860 0.815658360 0.982194330 0.306494220 0.561260900 0.232194330 0.306494220 0.685041220 0.982194330 0.382998350 0.934873350 0.232194330 0.382998350 0.811428770 0.489842730 0.462681410 0.056129840 0.492324720 0.539889080 0.431538590 0.734778180 0.459291120 0.191607630 0.741455820 0.537556260 0.305782710 0.482194330 0.233576860 0.430643760 0.732194330 0.233576860 0.315658360 0.482194330 0.306494220 0.061260900 0.732194330 0.306494220 0.185041220 0.482194330 0.382998350 0.434873350 0.732194330 0.382998350 0.311428770 0.484136700 0.461443640 0.556620570 0.468128320 0.546797420 0.943225560 0.739186260 0.460101280 0.676333420 0.731820190 0.524819840 0.839434590 0.482194330 0.233576860 0.930643760 0.732194330 0.233576860 0.815658360 0.732194330 0.306494220 0.685041220 0.482194330 0.382998350 0.934873350 0.732194330 0.382998350 0.811428770 0.202683580 0.658099540 0.816994930 0.509456540 0.658875130 0.509991860 0.185413550 0.600423100 0.735206510 0.506115270 0.594978280 0.519858930 0.957607000 0.590425740 0.532721500 0.247538630 0.591133650 0.210771900 0.000073290 0.592291810 0.038672330 0.748563720 0.588447840 0.203782430 0.487939430 0.599096190 0.037603710 0.692369350 0.469388020 0.930437750 0.966322680 0.179860350 0.527873530 0.228316890 0.179462240 0.219412980 0.161641910 0.173599920 0.790022520 0.758754320 0.178715470 0.228155780 0.492399430 0.181032560 0.028039320 0.800326280 0.177179150 0.751733310 0.280283820 0.684963590 0.437296750 0.029970400 0.706571880 0.716860770 0.708003640 0.688178650 0.407396050 0.535923740 0.687910220 0.686331480 0.045261970 0.597169930 0.597615570 0.146999260 0.594201920 0.151492390 0.898740940 0.594675960 0.098636560 0.645938710 0.593501460 0.147422620 0.392969240 0.601040590 0.102285570 0.798477220 0.447310960 0.946245000 0.233182700 0.805825810 0.477027920 0.313871560 0.796064980 0.339052750 0.976202800 0.145382410 0.488705080 0.110787690 0.168738780 0.194427390 0.035453370 0.168595960 0.774059610 0.675920480 0.174710880 0.158801710 0.391844900 0.177118320 0.084925970 0.837378370 0.178995910 0.663177630 0.258768880 0.855822070 0.382590730 0.315637950 0.821531600 0.412372010 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 186 number of dos NEDOS = 301 number of ions NIONS = 74 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 40 14 4 15 1 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 35.45 1.00 14.00 Ionic Valenz ZVAL = 4.00 6.00 7.00 1.00 5.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.99 0.32 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 292.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.13E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.42 191.80 Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581 Thomas-Fermi vector in A = 1.963237 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 40 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.99811541 0.45878080 0.07398887 0.98595180 0.54035509 0.43591395 0.24895284 0.46024831 0.19485233 0.23728343 0.53986003 0.31119171 0.98219433 0.23357686 0.43064376 0.23219433 0.23357686 0.31565836 0.98219433 0.30649422 0.06126090 0.23219433 0.30649422 0.18504122 0.98219433 0.38299835 0.43487335 0.23219433 0.38299835 0.31142877 0.99020155 0.46104977 0.55328549 0.99460594 0.53729839 0.95011993 0.23580900 0.46263415 0.68732063 0.22543030 0.54229720 0.81204056 0.23219433 0.23357686 0.81565836 0.98219433 0.30649422 0.56126090 0.23219433 0.30649422 0.68504122 0.98219433 0.38299835 0.93487335 0.23219433 0.38299835 0.81142877 0.48984273 0.46268141 0.05612984 0.49232472 0.53988908 0.43153859 0.73477818 0.45929112 0.19160763 0.74145582 0.53755626 0.30578271 0.48219433 0.23357686 0.43064376 0.73219433 0.23357686 0.31565836 0.48219433 0.30649422 0.06126090 0.73219433 0.30649422 0.18504122 0.48219433 0.38299835 0.43487335 0.73219433 0.38299835 0.31142877 0.48413670 0.46144364 0.55662057 0.46812832 0.54679742 0.94322556 0.73918626 0.46010128 0.67633342 0.73182019 0.52481984 0.83943459 0.48219433 0.23357686 0.93064376 0.73219433 0.23357686 0.81565836 0.73219433 0.30649422 0.68504122 0.48219433 0.38299835 0.93487335 0.73219433 0.38299835 0.81142877 0.20268358 0.65809954 0.81699493 0.50945654 0.65887513 0.50999186 0.18541355 0.60042310 0.73520651 0.50611527 0.59497828 0.51985893 0.95760700 0.59042574 0.53272150 0.24753863 0.59113365 0.21077190 0.00007329 0.59229181 0.03867233 0.74856372 0.58844784 0.20378243 0.48793943 0.59909619 0.03760371 0.69236935 0.46938802 0.93043775 0.96632268 0.17986035 0.52787353 0.22831689 0.17946224 0.21941298 0.16164191 0.17359992 0.79002252 0.75875432 0.17871547 0.22815578 0.49239943 0.18103256 0.02803932 0.80032628 0.17717915 0.75173331 0.28028382 0.68496359 0.43729675 0.02997040 0.70657188 0.71686077 0.70800364 0.68817865 0.40739605 0.53592374 0.68791022 0.68633148 0.04526197 0.59716993 0.59761557 0.14699926 0.59420192 0.15149239 0.89874094 0.59467596 0.09863656 0.64593871 0.59350146 0.14742262 0.39296924 0.60104059 0.10228557 0.79847722 0.44731096 0.94624500 0.23318270 0.80582581 0.47702792 0.31387156 0.79606498 0.33905275 0.97620280 0.14538241 0.48870508 0.11078769 0.16873878 0.19442739 0.03545337 0.16859596 0.77405961 0.67592048 0.17471088 0.15880171 0.39184490 0.17711832 0.08492597 0.83737837 0.17899591 0.66317763 0.25876888 0.85582207 0.38259073 0.31563795 0.82153160 0.41237201 position of ions in cartesian coordinates (Angst): 7.64865820 11.61917430 0.80183662 7.55544724 13.68514108 4.72411281 1.90775051 11.65634075 2.11166536 1.81832665 13.67260309 3.37246547 7.52665337 5.91561427 4.66699839 1.77932837 5.91561427 3.42087172 7.52665337 7.76233391 0.66390030 1.77932837 7.76233391 2.00533981 7.52665337 9.69989281 4.71283556 1.77932837 9.69989281 3.37503455 7.58801350 11.67663868 5.99609871 7.62176478 13.60772648 10.29669671 1.80702795 11.71676501 7.44867237 1.72749493 13.73432735 8.80029468 1.77932837 5.91561427 8.83950172 7.52665337 7.76233391 6.08253030 1.77932837 7.76233391 7.42396981 7.52665337 9.69989281 10.13146556 1.77932837 9.69989281 8.79366455 3.75371382 11.71796193 0.60829367 3.77273356 13.67333882 4.67669590 5.63067867 11.63209876 2.07650170 5.68185009 13.61425735 3.31384673 3.69510337 5.91561427 4.66699839 5.61087837 5.91561427 3.42087172 3.69510337 7.76233391 0.66390030 5.61087837 7.76233391 2.00533981 3.69510337 9.69989281 4.71283556 5.61087837 9.69989281 3.37503455 3.70998795 11.68661392 6.03224184 3.58731413 13.84830082 10.22198063 5.66445823 11.65261704 7.32960112 5.60801130 13.29169223 9.09717090 3.69510337 5.91561427 10.08562839 5.61087837 5.91561427 8.83950172 5.61087837 7.76233391 7.42396981 3.69510337 9.69989281 10.13146556 5.61087837 9.69989281 8.79366455 1.55318454 16.66716057 8.85398648 3.90401641 16.68680332 5.52691438 1.42084258 15.20643552 7.96762410 3.87841193 15.06853891 5.63384639 7.33823820 14.95324038 5.77324140 1.89691328 14.97116905 2.28418988 0.00056163 15.00050084 0.41910210 5.73631864 14.90314769 2.20844318 3.73912865 15.17282993 0.40752118 5.30569557 11.88781487 10.08339581 7.40502733 4.55517920 5.72070269 1.74961516 4.54509658 2.37783551 1.23867812 4.39662629 8.56167946 5.81441023 4.52618374 2.47258351 3.77330607 4.58486682 0.30386940 6.13298032 4.48727459 8.14672933 2.14784294 17.34752487 4.73909858 0.22966617 17.89478075 7.76880655 5.42550269 17.42895013 4.41505692 4.10683721 17.42215181 7.43795269 0.34684700 15.12404508 6.47651531 1.12647003 15.04887667 1.64176242 6.88714170 15.06088230 1.06895005 4.94989293 15.03113668 1.59765726 3.01136258 15.22207419 1.10849532 6.11881078 11.32868684 10.25470309 1.78690235 20.40850563 5.16967560 2.40522915 20.16130090 3.67440281 7.48073968 3.68198399 5.29622402 0.84897715 4.27351209 2.10706018 0.27168272 4.26989500 8.38868525 5.17964623 4.42476269 1.72097542 3.00274665 4.48573400 0.92036482 6.41691419 4.53328622 7.18702840 1.98297180 21.67472091 4.14623521 2.41876517 20.80627361 4.46898269 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 472645. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8302. kBytes fftplans : 26165. kBytes grid : 99554. kBytes one-center: 454. kBytes wavefun : 308170. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 292.0000000 magnetization 0.1460000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2361 Maximum index for augmentation-charges 1508 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1736874E+04 (-0.9893986E+04) number of electron 292.0000000 magnetization 0.1460000 augmentation part 292.0000000 magnetization 0.1460000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32106.13173085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 151.61660726 PAW double counting = 9914.68938548 -9237.91854507 entropy T*S EENTRO = 0.00741387 eigenvalues EBANDS = -395.82854615 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1736.87431354 eV energy without entropy = 1736.86689966 energy(sigma->0) = 1736.87184225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3891 total energy-change (2. order) :-0.1858110E+04 (-0.1781316E+04) number of electron 292.0000000 magnetization 0.1460000 augmentation part 292.0000000 magnetization 0.1460000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32106.13173085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 151.61660726 PAW double counting = 9914.68938548 -9237.91854507 entropy T*S EENTRO = -0.01968081 eigenvalues EBANDS = -2253.91186008 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -121.23609507 eV energy without entropy = -121.21641426 energy(sigma->0) = -121.22953480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3423 total energy-change (2. order) :-0.2840300E+03 (-0.2801809E+03) number of electron 292.0000000 magnetization 0.1460000 augmentation part 292.0000000 magnetization 0.1460000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32106.13173085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 151.61660726 PAW double counting = 9914.68938548 -9237.91854507 entropy T*S EENTRO = -0.03532107 eigenvalues EBANDS = -2537.92622093 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.26609619 eV energy without entropy = -405.23077512 energy(sigma->0) = -405.25432250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3675 total energy-change (2. order) :-0.1309916E+02 (-0.1304131E+02) number of electron 292.0000000 magnetization 0.1460000 augmentation part 292.0000000 magnetization 0.1460000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32106.13173085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 151.61660726 PAW double counting = 9914.68938548 -9237.91854507 entropy T*S EENTRO = -0.03524197 eigenvalues EBANDS = -2551.02546420 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.36526035 eV energy without entropy = -418.33001838 energy(sigma->0) = -418.35351303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3801 total energy-change (2. order) :-0.4406785E+00 (-0.4403930E+00) number of electron 292.0000082 magnetization 0.1371311 augmentation part -1.4562846 magnetization 0.0841597 Broyden mixing: rms(total) = 0.39859E+01 rms(broyden)= 0.39833E+01 rms(prec ) = 0.41389E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32106.13173085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 151.61660726 PAW double counting = 9914.68938548 -9237.91854507 entropy T*S EENTRO = -0.03522347 eigenvalues EBANDS = -2551.46616115 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.80593880 eV energy without entropy = -418.77071533 energy(sigma->0) = -418.79419765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) : 0.2703622E+02 (-0.1122065E+02) number of electron 292.0000069 magnetization 0.1288418 augmentation part -3.0628586 magnetization 0.0743489 Broyden mixing: rms(total) = 0.23700E+01 rms(broyden)= 0.23692E+01 rms(prec ) = 0.23966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 1.0608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32460.26027723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.09808955 PAW double counting = 16059.31449193 -15389.09531885 entropy T*S EENTRO = -0.02437491 eigenvalues EBANDS = -2186.24206119 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.76972169 eV energy without entropy = -391.74534678 energy(sigma->0) = -391.76159672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3243 total energy-change (2. order) :-0.5944834E-01 (-0.1631590E+01) number of electron 292.0000070 magnetization 0.1195418 augmentation part -3.6087376 magnetization 0.0670926 Broyden mixing: rms(total) = 0.10950E+01 rms(broyden)= 0.10948E+01 rms(prec ) = 0.11193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1864 1.1864 1.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32526.20835974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 179.12610514 PAW double counting = 23142.20852805 -22472.88162945 entropy T*S EENTRO = -0.03096988 eigenvalues EBANDS = -2124.48257314 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.82917003 eV energy without entropy = -391.79820015 energy(sigma->0) = -391.81884674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3963 total energy-change (2. order) : 0.6127994E+00 (-0.2378954E+00) number of electron 292.0000070 magnetization 0.1081075 augmentation part -3.3825118 magnetization 0.0497126 Broyden mixing: rms(total) = 0.50204E+00 rms(broyden)= 0.50199E+00 rms(prec ) = 0.51554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 2.3209 1.0248 1.0248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32548.34161915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 180.76201832 PAW double counting = 26066.48739213 -25397.31065479 entropy T*S EENTRO = -0.02652399 eigenvalues EBANDS = -2103.22671210 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.21637058 eV energy without entropy = -391.18984659 energy(sigma->0) = -391.20752925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3549 total energy-change (2. order) : 0.7410034E-01 (-0.1136314E+00) number of electron 292.0000070 magnetization 0.1008096 augmentation part -3.3223849 magnetization 0.0884437 Broyden mixing: rms(total) = 0.16021E+00 rms(broyden)= 0.16018E+00 rms(prec ) = 0.19319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 2.4897 1.0362 1.0362 0.7441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32600.02855545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 184.56054842 PAW double counting = 28456.20374995 -27787.63084219 entropy T*S EENTRO = -0.03189600 eigenvalues EBANDS = -2054.65500398 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.14227024 eV energy without entropy = -391.11037424 energy(sigma->0) = -391.13163824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3477 total energy-change (2. order) : 0.2986789E-01 (-0.8435181E-01) number of electron 292.0000071 magnetization 0.0954272 augmentation part -3.3538683 magnetization 0.0493056 Broyden mixing: rms(total) = 0.97535E-01 rms(broyden)= 0.97513E-01 rms(prec ) = 0.11671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 2.5340 1.0468 1.0468 1.0059 0.4833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32617.10032130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.16285407 PAW double counting = 28804.97945094 -28136.45166080 entropy T*S EENTRO = -0.02448750 eigenvalues EBANDS = -2038.11796675 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11240234 eV energy without entropy = -391.08791484 energy(sigma->0) = -391.10423984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3441 total energy-change (2. order) : 0.1586691E-01 (-0.1282715E-01) number of electron 292.0000070 magnetization 0.0869651 augmentation part -3.3643741 magnetization 0.0631336 Broyden mixing: rms(total) = 0.53784E-01 rms(broyden)= 0.53771E-01 rms(prec ) = 0.58718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 2.5732 1.3271 0.9809 0.9809 1.0157 0.4574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32619.97042828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.33353450 PAW double counting = 28851.57871166 -28183.00467597 entropy T*S EENTRO = -0.03090307 eigenvalues EBANDS = -2035.44250327 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.09653543 eV energy without entropy = -391.06563235 energy(sigma->0) = -391.08623440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3495 total energy-change (2. order) :-0.1841087E-02 (-0.3318169E-02) number of electron 292.0000070 magnetization 0.0779526 augmentation part -3.3628095 magnetization 0.0726858 Broyden mixing: rms(total) = 0.33498E-01 rms(broyden)= 0.33485E-01 rms(prec ) = 0.37420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2198 2.5673 1.7544 0.9253 0.9253 0.9588 0.9588 0.4486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32624.22334936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.35267389 PAW double counting = 28808.50172037 -28139.85250369 entropy T*S EENTRO = -0.03103517 eigenvalues EBANDS = -2031.28561156 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.09837651 eV energy without entropy = -391.06734134 energy(sigma->0) = -391.08803146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3846 total energy-change (2. order) :-0.1373942E-02 (-0.7243032E-03) number of electron 292.0000070 magnetization 0.0653278 augmentation part -3.3579513 magnetization 0.0798389 Broyden mixing: rms(total) = 0.17961E-01 rms(broyden)= 0.17956E-01 rms(prec ) = 0.21777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 2.5599 2.2576 0.9873 0.9873 1.0250 1.0250 0.6986 0.4516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32627.84152469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.39694410 PAW double counting = 28755.07902634 -28086.39617005 entropy T*S EENTRO = -0.02997057 eigenvalues EBANDS = -2027.74778459 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.09975046 eV energy without entropy = -391.06977989 energy(sigma->0) = -391.08976027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3576 total energy-change (2. order) :-0.2265380E-02 (-0.5161663E-03) number of electron 292.0000070 magnetization 0.0542030 augmentation part -3.3565913 magnetization 0.1045477 Broyden mixing: rms(total) = 0.12270E-01 rms(broyden)= 0.12263E-01 rms(prec ) = 0.15319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 2.5384 2.5384 0.9008 0.9008 1.0089 0.9847 0.9847 0.4525 0.6477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32631.66838790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.44983013 PAW double counting = 28722.67774768 -28053.97210011 entropy T*S EENTRO = -0.02981529 eigenvalues EBANDS = -2023.99901936 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10201584 eV energy without entropy = -391.07220055 energy(sigma->0) = -391.09207741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3999 total energy-change (2. order) :-0.1561932E-02 (-0.1497193E-03) number of electron 292.0000070 magnetization 0.0412313 augmentation part -3.3549649 magnetization 0.1254024 Broyden mixing: rms(total) = 0.10231E-01 rms(broyden)= 0.10230E-01 rms(prec ) = 0.12652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 2.5456 2.5456 0.9730 0.9730 0.9794 0.9794 0.7756 0.7756 0.4513 0.6572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32633.69113799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.46868505 PAW double counting = 28704.55116504 -28035.83777014 entropy T*S EENTRO = -0.02912355 eigenvalues EBANDS = -2022.00512518 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10357777 eV energy without entropy = -391.07445422 energy(sigma->0) = -391.09386992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3405 total energy-change (2. order) :-0.1537246E-02 (-0.1349724E-03) number of electron 292.0000070 magnetization 0.0290086 augmentation part -3.3546950 magnetization 0.1515153 Broyden mixing: rms(total) = 0.10303E-01 rms(broyden)= 0.10302E-01 rms(prec ) = 0.12019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 2.5586 2.5586 0.8280 0.9896 0.9896 0.9985 0.9985 0.8286 0.8286 0.4519 0.6394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32635.35881752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.49478882 PAW double counting = 28706.15578732 -28037.44421893 entropy T*S EENTRO = -0.02819346 eigenvalues EBANDS = -2020.36419024 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10511501 eV energy without entropy = -391.07692156 energy(sigma->0) = -391.09571719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3513 total energy-change (2. order) :-0.1249962E-02 (-0.8533880E-04) number of electron 292.0000070 magnetization 0.0311362 augmentation part -3.3549459 magnetization 0.1893116 Broyden mixing: rms(total) = 0.11106E-01 rms(broyden)= 0.11106E-01 rms(prec ) = 0.12484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 2.6885 2.5794 2.5794 1.0977 0.9887 0.9887 0.8714 0.8714 0.8389 0.7674 0.4514 0.5874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32636.33943121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.50720203 PAW double counting = 28708.69176522 -28039.98167298 entropy T*S EENTRO = -0.02733687 eigenvalues EBANDS = -2019.39662017 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10636498 eV energy without entropy = -391.07902811 energy(sigma->0) = -391.09725269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2766 total energy-change (2. order) : 0.1665803E-03 (-0.4594641E-05) number of electron 292.0000070 magnetization 0.0383723 augmentation part -3.3548892 magnetization 0.1909237 Broyden mixing: rms(total) = 0.11012E-01 rms(broyden)= 0.11012E-01 rms(prec ) = 0.12438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 3.2851 2.6065 2.5707 1.1222 0.8835 0.8835 0.9819 0.9819 0.8382 0.8382 0.4516 0.6369 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32636.23575348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.50625244 PAW double counting = 28708.65737411 -28039.94716128 entropy T*S EENTRO = -0.02749759 eigenvalues EBANDS = -2019.49914161 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10619840 eV energy without entropy = -391.07870081 energy(sigma->0) = -391.09703253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3180 total energy-change (2. order) : 0.4123019E-03 (-0.2067088E-04) number of electron 292.0000070 magnetization 0.0849780 augmentation part -3.3550782 magnetization 0.2187103 Broyden mixing: rms(total) = 0.10812E-01 rms(broyden)= 0.10812E-01 rms(prec ) = 0.12332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5194 6.5508 2.8763 2.4532 1.4572 1.1053 1.0223 1.0223 0.8892 0.8892 0.7680 0.7680 0.6322 0.4515 0.3855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32636.19546600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.50964368 PAW double counting = 28710.24710060 -28041.53730004 entropy T*S EENTRO = -0.02798813 eigenvalues EBANDS = -2019.54150520 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10578609 eV energy without entropy = -391.07779796 energy(sigma->0) = -391.09645672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3288 total energy-change (2. order) : 0.1687911E-02 (-0.7552901E-03) number of electron 292.0000070 magnetization 0.1098289 augmentation part -3.3559246 magnetization 0.1160375 Broyden mixing: rms(total) = 0.11312E-01 rms(broyden)= 0.11308E-01 rms(prec ) = 0.13134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5198 6.3798 3.0735 2.5410 1.9226 1.2423 0.8607 0.8607 0.9814 0.9814 0.8539 0.8073 0.8073 0.6203 0.4520 0.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32636.42151173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.52882583 PAW double counting = 28716.34382384 -28047.63645377 entropy T*S EENTRO = -0.03035419 eigenvalues EBANDS = -2019.32815717 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10409818 eV energy without entropy = -391.07374399 energy(sigma->0) = -391.09398012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3468 total energy-change (2. order) :-0.9491063E-03 (-0.2423987E-03) number of electron 292.0000070 magnetization 0.1166872 augmentation part -3.3559427 magnetization 0.0454685 Broyden mixing: rms(total) = 0.10416E-01 rms(broyden)= 0.10413E-01 rms(prec ) = 0.11581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 6.3115 3.1116 2.5861 2.1068 1.1932 0.9421 0.9421 0.9849 0.9849 0.8116 0.8116 0.8286 0.8286 0.6189 0.4518 0.3957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32637.91127560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.53687970 PAW double counting = 28712.76484711 -28044.05772467 entropy T*S EENTRO = -0.03038987 eigenvalues EBANDS = -2017.84711297 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10504729 eV energy without entropy = -391.07465742 energy(sigma->0) = -391.09491733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3963 total energy-change (2. order) :-0.1787717E-02 (-0.8509154E-04) number of electron 292.0000070 magnetization 0.1164861 augmentation part -3.3557571 magnetization 0.0116982 Broyden mixing: rms(total) = 0.56705E-02 rms(broyden)= 0.56671E-02 rms(prec ) = 0.65883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 6.1109 3.2783 2.6861 2.2442 1.1697 1.1697 0.8641 0.8641 1.0700 0.9745 0.9745 0.8797 0.8797 0.6407 0.4519 0.5508 0.4035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32639.45546989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54372748 PAW double counting = 28710.55841379 -28041.85260303 entropy T*S EENTRO = -0.03005260 eigenvalues EBANDS = -2016.31057976 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10683501 eV energy without entropy = -391.07678241 energy(sigma->0) = -391.09681747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3540 total energy-change (2. order) :-0.1553792E-02 (-0.9273521E-04) number of electron 292.0000070 magnetization 0.1206018 augmentation part -3.3556327 magnetization 0.0086212 Broyden mixing: rms(total) = 0.50536E-02 rms(broyden)= 0.50498E-02 rms(prec ) = 0.56860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 6.0501 3.8545 2.7840 2.2930 1.1272 1.1272 1.1660 0.9538 0.9538 1.0405 1.0405 0.8742 0.8742 0.7342 0.6635 0.6278 0.4518 0.3995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32640.67899401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54958568 PAW double counting = 28708.70170560 -28039.99535288 entropy T*S EENTRO = -0.02969164 eigenvalues EBANDS = -2015.09537054 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10838880 eV energy without entropy = -391.07869716 energy(sigma->0) = -391.09849158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3810 total energy-change (2. order) :-0.1159752E-02 (-0.3764001E-04) number of electron 292.0000070 magnetization 0.1249880 augmentation part -3.3550893 magnetization -0.0008427 Broyden mixing: rms(total) = 0.41760E-02 rms(broyden)= 0.41750E-02 rms(prec ) = 0.46007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 6.0721 4.6648 2.8304 2.3103 1.8443 1.1079 1.1079 0.8448 0.8448 0.9796 0.9796 0.9958 0.9958 0.7415 0.7415 0.6636 0.6105 0.4518 0.4003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32641.67525076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55090117 PAW double counting = 28707.54624186 -28038.83832241 entropy T*S EENTRO = -0.02941020 eigenvalues EBANDS = -2014.10343722 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10954855 eV energy without entropy = -391.08013835 energy(sigma->0) = -391.09974515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) :-0.5588934E-03 (-0.2203443E-04) number of electron 292.0000070 magnetization 0.1263546 augmentation part -3.3545385 magnetization -0.0129613 Broyden mixing: rms(total) = 0.29796E-02 rms(broyden)= 0.29786E-02 rms(prec ) = 0.32562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5530 6.0479 5.3357 2.9313 2.3429 2.0710 1.0743 1.0743 0.8837 0.8837 0.9643 0.9643 1.0595 0.9486 0.8110 0.8110 0.7648 0.4518 0.6192 0.6192 0.4003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.20092447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55141150 PAW double counting = 28708.40517825 -28039.69612687 entropy T*S EENTRO = -0.02928807 eigenvalues EBANDS = -2013.58008678 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11010744 eV energy without entropy = -391.08081937 energy(sigma->0) = -391.10034475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3567 total energy-change (2. order) :-0.3615377E-03 (-0.2506350E-04) number of electron 292.0000070 magnetization 0.1304693 augmentation part -3.3546000 magnetization -0.0120688 Broyden mixing: rms(total) = 0.20933E-02 rms(broyden)= 0.20923E-02 rms(prec ) = 0.22757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5691 6.0517 5.9739 3.1542 2.4071 2.0171 1.1392 1.1392 1.1548 0.9973 0.9973 0.9202 0.9202 0.8612 0.8612 0.8694 0.4518 0.6731 0.6731 0.6760 0.6137 0.4002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.55841972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55152731 PAW double counting = 28709.81461758 -28041.10546373 entropy T*S EENTRO = -0.02902163 eigenvalues EBANDS = -2013.22343779 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11046898 eV energy without entropy = -391.08144736 energy(sigma->0) = -391.10079511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3450 total energy-change (2. order) :-0.1608362E-03 (-0.9332210E-05) number of electron 292.0000070 magnetization 0.1343110 augmentation part -3.3548719 magnetization -0.0155661 Broyden mixing: rms(total) = 0.21565E-02 rms(broyden)= 0.21562E-02 rms(prec ) = 0.22731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5780 6.0662 6.5012 3.2828 2.4121 2.0222 1.2599 1.2599 0.9389 0.9389 1.0955 1.0284 1.0284 0.8927 0.8927 0.7456 0.7456 0.7745 0.7745 0.4518 0.6115 0.5937 0.4003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.73273813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55184388 PAW double counting = 28710.80813922 -28042.09938135 entropy T*S EENTRO = -0.02884181 eigenvalues EBANDS = -2013.04938063 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11062982 eV energy without entropy = -391.08178801 energy(sigma->0) = -391.10101588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2487 total energy-change (2. order) :-0.7659779E-04 (-0.3471528E-05) number of electron 292.0000070 magnetization 0.1383174 augmentation part -3.3549546 magnetization -0.0176831 Broyden mixing: rms(total) = 0.19496E-02 rms(broyden)= 0.19495E-02 rms(prec ) = 0.20400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5704 6.0779 6.7611 3.2815 2.4035 2.0524 1.4469 1.4469 0.9529 0.9529 1.0953 1.0176 1.0176 0.8810 0.8810 0.8194 0.8194 0.7741 0.7741 0.4518 0.6032 0.6032 0.6055 0.4002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.80728165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55159044 PAW double counting = 28710.84440987 -28042.13547719 entropy T*S EENTRO = -0.02870653 eigenvalues EBANDS = -2012.97497036 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11070642 eV energy without entropy = -391.08199988 energy(sigma->0) = -391.10113757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2397 total energy-change (2. order) :-0.6192110E-04 (-0.3206956E-05) number of electron 292.0000070 magnetization 0.1392585 augmentation part -3.3549865 magnetization -0.0224368 Broyden mixing: rms(total) = 0.18100E-02 rms(broyden)= 0.18099E-02 rms(prec ) = 0.18824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 6.0593 6.5156 3.2585 1.6156 2.4015 2.0655 1.3255 1.3255 0.9828 0.9828 1.0891 1.0218 1.0218 0.8834 0.8834 0.8459 0.8459 0.7755 0.7755 0.4518 0.6287 0.6287 0.6080 0.4003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.85132142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55180939 PAW double counting = 28710.76531581 -28042.05624143 entropy T*S EENTRO = -0.02857256 eigenvalues EBANDS = -2012.93148712 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11076834 eV energy without entropy = -391.08219578 energy(sigma->0) = -391.10124415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1902 total energy-change (2. order) :-0.1379617E-04 (-0.3852118E-06) number of electron 292.0000070 magnetization 0.1403768 augmentation part -3.3549788 magnetization -0.0225055 Broyden mixing: rms(total) = 0.17937E-02 rms(broyden)= 0.17937E-02 rms(prec ) = 0.18633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 6.0637 6.5197 3.2649 2.4001 1.2277 2.0608 1.3249 1.3249 0.9820 0.9820 1.0867 1.0220 1.0220 0.8839 0.8839 0.8403 0.8403 0.7755 0.7755 0.4518 0.6291 0.6291 0.6094 0.4003 0.1419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.85942195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55184603 PAW double counting = 28710.76123033 -28042.05214240 entropy T*S EENTRO = -0.02853440 eigenvalues EBANDS = -2012.92348875 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11078213 eV energy without entropy = -391.08224773 energy(sigma->0) = -391.10127067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1794 total energy-change (2. order) :-0.1402361E-04 (-0.3050670E-06) number of electron 292.0000070 magnetization 0.1458061 augmentation part -3.3549784 magnetization -0.0183643 Broyden mixing: rms(total) = 0.17868E-02 rms(broyden)= 0.17868E-02 rms(prec ) = 0.18531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5981 6.1012 6.5051 3.3468 2.7131 2.7131 2.3600 2.0317 1.2337 1.2337 1.0406 1.0406 0.8783 0.8783 1.0082 1.0082 1.0319 0.8633 0.8633 0.8015 0.8015 0.4518 0.6276 0.6276 0.6027 0.4002 0.3877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.86406157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55181472 PAW double counting = 28710.71994099 -28042.01084662 entropy T*S EENTRO = -0.02849473 eigenvalues EBANDS = -2012.91887796 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11079616 eV energy without entropy = -391.08230143 energy(sigma->0) = -391.10129791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2586 total energy-change (2. order) :-0.5717571E-04 (-0.4746632E-05) number of electron 292.0000070 magnetization 0.1520947 augmentation part -3.3549781 magnetization -0.0182488 Broyden mixing: rms(total) = 0.18352E-02 rms(broyden)= 0.18352E-02 rms(prec ) = 0.18908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6079 6.1075 6.5145 3.4471 3.4471 3.3583 2.3569 2.0133 1.2242 1.2242 1.0361 1.0361 0.8784 0.8784 1.0004 1.0004 1.0215 0.8694 0.8694 0.8100 0.8100 0.4518 0.6266 0.6266 0.6010 0.4003 0.4025 0.4025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.88412456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55179394 PAW double counting = 28710.48398144 -28041.77483422 entropy T*S EENTRO = -0.02829837 eigenvalues EBANDS = -2012.89910056 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11085333 eV energy without entropy = -391.08255496 energy(sigma->0) = -391.10142054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2991 total energy-change (2. order) :-0.5823858E-04 (-0.7110521E-05) number of electron 292.0000070 magnetization 0.1469241 augmentation part -3.3549956 magnetization -0.0300235 Broyden mixing: rms(total) = 0.19444E-02 rms(broyden)= 0.19443E-02 rms(prec ) = 0.19956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 6.0856 6.5281 3.3596 2.1688 2.2395 2.2395 2.3464 2.0513 1.2547 1.2547 1.0465 1.0465 0.8763 0.8763 1.0002 1.0002 1.0202 0.8757 0.8757 0.7972 0.7972 0.4518 0.6217 0.6217 0.5981 0.4003 0.5135 0.5135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.91166975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55215518 PAW double counting = 28710.34912702 -28041.64000355 entropy T*S EENTRO = -0.02804885 eigenvalues EBANDS = -2012.87220062 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11091157 eV energy without entropy = -391.08286272 energy(sigma->0) = -391.10156195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) : 0.3766587E-04 (-0.3853033E-05) number of electron 292.0000070 magnetization 0.1395585 augmentation part -3.3550049 magnetization -0.0313459 Broyden mixing: rms(total) = 0.19345E-02 rms(broyden)= 0.19344E-02 rms(prec ) = 0.19915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6114 6.5898 5.9957 4.9718 3.3815 2.2696 2.2696 2.3403 2.0365 1.2637 1.2637 1.0462 1.0462 1.0217 0.8749 0.8749 0.9900 0.9900 0.8969 0.8969 0.7904 0.7904 0.6256 0.6256 0.5979 0.4518 0.4003 0.5444 0.5444 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.89902949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55188932 PAW double counting = 28710.42022650 -28041.71108139 entropy T*S EENTRO = -0.02823785 eigenvalues EBANDS = -2012.88437000 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11087391 eV energy without entropy = -391.08263606 energy(sigma->0) = -391.10146129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2955 total energy-change (2. order) : 0.4262784E-04 (-0.8195138E-05) number of electron 292.0000070 magnetization 0.0945819 augmentation part -3.3550126 magnetization -0.0684022 Broyden mixing: rms(total) = 0.19290E-02 rms(broyden)= 0.19289E-02 rms(prec ) = 0.19915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.4020 28.7158 6.1350 6.8312 3.5885 2.4569 2.4569 2.3083 1.4371 1.0563 1.0563 1.1755 1.1755 1.1310 1.0269 1.0269 0.9908 0.9908 0.8664 0.8664 0.7913 0.7913 0.7313 0.7313 0.4518 0.4003 0.6250 0.6250 0.5563 0.5318 0.5318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.88952199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55152641 PAW double counting = 28710.43925628 -28041.73008964 entropy T*S EENTRO = -0.02850298 eigenvalues EBANDS = -2012.89322837 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11083128 eV energy without entropy = -391.08232830 energy(sigma->0) = -391.10133029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3207 total energy-change (2. order) : 0.2577888E-03 (-0.2953963E-03) number of electron 292.0000070 magnetization 0.0257580 augmentation part -3.3550782 magnetization -0.0885124 Broyden mixing: rms(total) = 0.17076E-02 rms(broyden)= 0.17038E-02 rms(prec ) = 0.17797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.9076 45.4045 7.0024 6.1329 3.7453 2.6006 2.6006 2.1007 1.3964 1.3964 1.0656 1.0656 1.1341 1.1341 0.8705 0.8705 0.9981 0.9981 1.0084 1.0084 0.8813 0.8813 0.7676 0.7676 0.4003 0.4518 0.6582 0.6196 0.5882 0.5542 0.5542 0.4780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.83488858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.55032451 PAW double counting = 28710.85753115 -28042.14832183 entropy T*S EENTRO = -0.02990885 eigenvalues EBANDS = -2012.94503889 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11057349 eV energy without entropy = -391.08066463 energy(sigma->0) = -391.10060387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2503371E-03 (-0.7435447E-03) number of electron 292.0000070 magnetization 0.0137928 augmentation part -3.3551758 magnetization -0.0251116 Broyden mixing: rms(total) = 0.14580E-02 rms(broyden)= 0.14449E-02 rms(prec ) = 0.15585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.7987 43.6718 6.1331 6.9456 3.8736 2.7575 2.5210 1.9548 1.5751 1.5751 1.0641 1.0641 1.1048 1.1048 1.1875 0.8722 0.8722 0.9835 0.9835 0.9289 0.9289 0.9322 0.7456 0.7456 0.6428 0.6428 0.4003 0.4518 0.6336 0.6336 0.5683 0.5298 0.5298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.79997697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54954238 PAW double counting = 28711.14168038 -28042.43225157 entropy T*S EENTRO = -0.03119669 eigenvalues EBANDS = -2012.97784969 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11032315 eV energy without entropy = -391.07912646 energy(sigma->0) = -391.09992426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3540 total energy-change (2. order) :-0.1153863E-03 (-0.5089990E-04) number of electron 292.0000070 magnetization 0.0017421 augmentation part -3.3551613 magnetization -0.0227871 Broyden mixing: rms(total) = 0.22583E-02 rms(broyden)= 0.22569E-02 rms(prec ) = 0.23086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.6547 40.4174 6.1336 6.8169 4.2125 2.7073 2.5791 1.9154 1.4672 1.4672 1.3701 1.0696 1.0696 1.0775 1.0775 1.0176 1.0176 1.0534 1.0534 0.8716 0.8716 0.9379 0.8312 0.8312 0.7473 0.7473 0.6263 0.6263 0.6000 0.4003 0.4518 0.5234 0.5234 0.4942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.83292430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54901664 PAW double counting = 28710.55337387 -28041.84392177 entropy T*S EENTRO = -0.03136565 eigenvalues EBANDS = -2012.94434633 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11043854 eV energy without entropy = -391.07907289 energy(sigma->0) = -391.09998332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3153 total energy-change (2. order) :-0.1342290E-03 (-0.3035907E-04) number of electron 292.0000070 magnetization -0.0017764 augmentation part -3.3550834 magnetization -0.0097940 Broyden mixing: rms(total) = 0.11318E-02 rms(broyden)= 0.11306E-02 rms(prec ) = 0.11882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5445 37.4742 6.1338 6.6628 4.7529 2.8218 2.5648 1.7088 1.7088 1.7414 1.7414 1.1561 1.1561 1.0649 1.0649 1.0120 1.0120 0.8709 0.8709 1.0415 1.0415 0.8526 0.8526 0.8984 0.6992 0.6992 0.4003 0.4518 0.6459 0.6459 0.5402 0.5402 0.6009 0.5425 0.5425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.89760887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54777081 PAW double counting = 28709.59240379 -28040.88281091 entropy T*S EENTRO = -0.03142225 eigenvalues EBANDS = -2012.87863435 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11057277 eV energy without entropy = -391.07915052 energy(sigma->0) = -391.10009868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3243 total energy-change (2. order) :-0.1108148E-03 (-0.1348651E-04) number of electron 292.0000070 magnetization -0.0068726 augmentation part -3.3549873 magnetization -0.0110128 Broyden mixing: rms(total) = 0.12265E-02 rms(broyden)= 0.12262E-02 rms(prec ) = 0.12681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5439 37.7763 6.1340 6.4559 5.7170 2.9600 2.5047 2.1680 2.1680 1.5424 1.5424 1.0623 1.0623 1.1223 1.1223 1.0790 1.0790 1.0183 1.0183 0.8719 0.8719 0.8452 0.8452 0.8245 0.8245 0.7501 0.7501 0.6799 0.4003 0.4518 0.6254 0.5897 0.5897 0.5364 0.5364 0.5121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32642.96908149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54801682 PAW double counting = 28709.34605279 -28040.63639428 entropy T*S EENTRO = -0.03146833 eigenvalues EBANDS = -2012.80753810 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11068358 eV energy without entropy = -391.07921525 energy(sigma->0) = -391.10019414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3018 total energy-change (2. order) :-0.9433310E-04 (-0.1071296E-04) number of electron 292.0000070 magnetization -0.0099702 augmentation part -3.3549609 magnetization -0.0069429 Broyden mixing: rms(total) = 0.10740E-02 rms(broyden)= 0.10738E-02 rms(prec ) = 0.10959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5557 37.8357 6.1341 6.7771 6.7771 3.1344 2.4513 2.4020 2.4020 1.3703 1.2943 1.2943 1.0728 1.0728 1.0550 1.0550 1.1257 1.0797 1.0797 1.0057 1.0057 0.8705 0.8705 0.8731 0.8731 0.7689 0.7689 0.6880 0.4003 0.4518 0.6180 0.6180 0.6002 0.6002 0.5311 0.5311 0.5155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32643.04614839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54813544 PAW double counting = 28709.40675026 -28040.69696959 entropy T*S EENTRO = -0.03147761 eigenvalues EBANDS = -2012.73079702 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11077791 eV energy without entropy = -391.07930031 energy(sigma->0) = -391.10028538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 2955 total energy-change (2. order) :-0.7289583E-04 (-0.5847979E-05) number of electron 292.0000070 magnetization -0.0166222 augmentation part -3.3549893 magnetization -0.0080315 Broyden mixing: rms(total) = 0.66359E-03 rms(broyden)= 0.66309E-03 rms(prec ) = 0.68725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5850 39.5173 6.1340 6.9938 6.9938 3.2346 2.5406 2.3450 2.1880 2.1880 1.0705 1.0705 1.0532 1.0532 1.2866 1.2866 1.1345 1.1345 0.8709 0.8709 0.9513 0.9513 0.9738 0.9738 0.9822 0.8114 0.8114 0.6935 0.6935 0.4003 0.4518 0.5335 0.5335 0.6045 0.6045 0.6077 0.5828 0.5160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32643.12213609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54860227 PAW double counting = 28709.69929322 -28040.98953657 entropy T*S EENTRO = -0.03147118 eigenvalues EBANDS = -2012.65533147 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11085081 eV energy without entropy = -391.07937963 energy(sigma->0) = -391.10036042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 2991 total energy-change (2. order) :-0.3007995E-04 (-0.1074389E-04) number of electron 292.0000070 magnetization -0.0069005 augmentation part -3.3550347 magnetization 0.0095382 Broyden mixing: rms(total) = 0.64686E-03 rms(broyden)= 0.64652E-03 rms(prec ) = 0.67109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5594 39.1102 7.3747 7.3747 6.1340 3.4732 2.6946 2.3982 2.1441 2.1441 1.3306 1.3306 1.0642 1.0642 1.1875 1.1875 1.0034 1.0034 0.8698 0.8698 0.9837 0.9837 1.0065 1.0065 0.9834 0.8273 0.8273 0.6946 0.6946 0.6517 0.6517 0.4003 0.4518 0.6247 0.5312 0.5312 0.5806 0.5330 0.5330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32643.15703936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54882397 PAW double counting = 28710.00213797 -28041.29236907 entropy T*S EENTRO = -0.03144539 eigenvalues EBANDS = -2012.62071802 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11088089 eV energy without entropy = -391.07943550 energy(sigma->0) = -391.10039909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.3513365E-04 (-0.9726452E-05) number of electron 292.0000070 magnetization -0.0034469 augmentation part -3.3550525 magnetization 0.0024107 Broyden mixing: rms(total) = 0.40000E-03 rms(broyden)= 0.39946E-03 rms(prec ) = 0.41731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5394 38.9270 7.5794 7.5794 6.1340 3.8301 2.6686 2.2334 2.2334 1.9303 1.9303 1.2571 1.2571 1.0682 1.0682 1.0321 1.0321 1.2143 1.2143 0.9966 0.9966 0.8706 0.8706 0.9143 0.9143 0.8804 0.7618 0.7618 0.7143 0.7143 0.4003 0.4518 0.6384 0.6384 0.6174 0.6174 0.5348 0.5348 0.5099 0.5099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32643.20602685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54921362 PAW double counting = 28710.18483171 -28041.47513745 entropy T*S EENTRO = -0.03148935 eigenvalues EBANDS = -2012.57203670 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11091602 eV energy without entropy = -391.07942667 energy(sigma->0) = -391.10041957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 2190 total energy-change (2. order) :-0.1697765E-04 (-0.1607590E-05) number of electron 292.0000070 magnetization 0.0022704 augmentation part -3.3550821 magnetization 0.0048879 Broyden mixing: rms(total) = 0.30848E-03 rms(broyden)= 0.30811E-03 rms(prec ) = 0.32122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.5241 38.1318 8.8855 7.5565 6.1341 4.0973 2.7288 2.3974 2.3974 1.9551 1.9551 1.2098 1.2098 1.0663 1.0663 1.2694 1.2694 1.0158 1.0158 0.9885 0.9885 0.8701 0.8701 0.9190 0.9190 0.9695 0.7756 0.7756 0.7760 0.6637 0.6637 0.4003 0.4518 0.6224 0.6224 0.6205 0.5386 0.5386 0.5636 0.5324 0.5324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32643.24058976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54945387 PAW double counting = 28710.45232174 -28041.74258720 entropy T*S EENTRO = -0.03148806 eigenvalues EBANDS = -2012.53777259 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11093300 eV energy without entropy = -391.07944494 energy(sigma->0) = -391.10043698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.8897614E-05 (-0.4773540E-05) number of electron 292.0000070 magnetization 0.0022704 augmentation part -3.3550821 magnetization 0.0048879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 116.56810430 Ewald energy TEWEN = 21029.03467635 -Hartree energ DENC = -32643.26555212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.54954584 PAW double counting = 28710.61375032 -28041.90407125 entropy T*S EENTRO = -0.03149210 eigenvalues EBANDS = -2012.51285159 atomic energy EATOM = 12264.83694835 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11094190 eV energy without entropy = -391.07944980 energy(sigma->0) = -391.10044453 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089 (the norm of the test charge is 1.0000) 1 -88.9246 2 -89.1538 3 -88.6696 4 -89.2520 5 -89.3368 6 -89.3281 7 -89.0044 8 -88.8979 9 -88.9790 10 -88.8918 11 -88.9197 12 -89.3045 13 -89.2054 14 -89.4931 15 -89.8357 16 -89.0354 17 -89.2843 18 -89.1050 19 -89.1454 20 -89.0547 21 -89.4977 22 -88.7591 23 -89.2385 24 -88.9812 25 -89.1256 26 -88.8876 27 -88.8559 28 -89.0948 29 -88.9123 30 -89.0566 31 -89.4591 32 -89.0220 33 -89.3400 34 -89.4132 35 -89.8125 36 -89.1925 37 -88.9182 38 -89.1098 39 -89.8515 40 -91.2108 41 -76.4764 42 -76.5761 43 -75.7469 44 -76.2104 45 -76.3289 46 -76.2774 47 -76.2856 48 -76.9980 49 -76.7232 50 -76.3876 51 -76.4581 52 -75.8819 53 -76.0147 54 -76.6529 55 -96.2628 56 -95.7037 57 -96.2219 58 -96.5889 59 -39.4729 60 -39.5478 61 -39.4742 62 -39.6216 63 -39.5065 64 -40.7909 65 -37.9100 66 -37.9291 67 -40.8622 68 -40.3945 69 -40.0422 70 -39.5553 71 -39.6471 72 -40.0293 73 -37.9512 74 -67.5820 E-fermi : 0.1043 XC(G=0): -5.5679 alpha+bet : -5.6561 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -21.5552 1.00000 2 -21.1356 1.00000 3 -21.0377 1.00000 4 -20.8102 1.00000 5 -20.6377 1.00000 6 -20.6228 1.00000 7 -20.5435 1.00000 8 -20.5229 1.00000 9 -20.4377 1.00000 10 -20.3772 1.00000 11 -20.2283 1.00000 12 -19.9971 1.00000 13 -19.9757 1.00000 14 -19.9256 1.00000 15 -16.8592 1.00000 16 -16.1190 1.00000 17 -15.9313 1.00000 18 -15.8525 1.00000 19 -15.5162 1.00000 20 -11.3997 1.00000 21 -10.9877 1.00000 22 -10.7777 1.00000 23 -10.5334 1.00000 24 -10.3815 1.00000 25 -10.2608 1.00000 26 -10.0789 1.00000 27 -9.9765 1.00000 28 -9.9274 1.00000 29 -9.6296 1.00000 30 -9.5436 1.00000 31 -9.4637 1.00000 32 -9.4338 1.00000 33 -9.3319 1.00000 34 -9.1651 1.00000 35 -9.0696 1.00000 36 -8.9893 1.00000 37 -8.9662 1.00000 38 -8.8143 1.00000 39 -8.7922 1.00000 40 -8.7336 1.00000 41 -8.6292 1.00000 42 -8.4542 1.00000 43 -8.2808 1.00000 44 -8.2441 1.00000 45 -8.0112 1.00000 46 -7.8384 1.00000 47 -7.8023 1.00000 48 -7.6574 1.00000 49 -7.5496 1.00000 50 -7.3903 1.00000 51 -7.2990 1.00000 52 -7.0571 1.00000 53 -6.9720 1.00000 54 -6.9006 1.00000 55 -6.7839 1.00000 56 -6.7434 1.00000 57 -6.6765 1.00000 58 -6.3801 1.00000 59 -6.3036 1.00000 60 -6.2355 1.00000 61 -6.2130 1.00000 62 -6.2034 1.00000 63 -6.1062 1.00000 64 -6.0466 1.00000 65 -5.9939 1.00000 66 -5.9467 1.00000 67 -5.8904 1.00000 68 -5.8192 1.00000 69 -5.6370 1.00000 70 -5.5361 1.00000 71 -5.5210 1.00000 72 -5.4383 1.00000 73 -5.3641 1.00000 74 -5.2051 1.00000 75 -5.1738 1.00000 76 -4.9862 1.00000 77 -4.9618 1.00000 78 -4.9154 1.00000 79 -4.8434 1.00000 80 -4.7993 1.00000 81 -4.7829 1.00000 82 -4.6791 1.00000 83 -4.5777 1.00000 84 -4.4245 1.00000 85 -4.3531 1.00000 86 -4.2655 1.00000 87 -4.2275 1.00000 88 -4.1999 1.00000 89 -4.1578 1.00000 90 -4.0885 1.00000 91 -4.0213 1.00000 92 -3.9970 1.00000 93 -3.9678 1.00000 94 -3.9049 1.00000 95 -3.8428 1.00000 96 -3.8164 1.00000 97 -3.7779 1.00000 98 -3.7378 1.00000 99 -3.7129 1.00000 100 -3.6959 1.00000 101 -3.6302 1.00000 102 -3.5998 1.00000 103 -3.4374 1.00000 104 -3.3354 1.00000 105 -3.2293 1.00000 106 -3.1875 1.00000 107 -3.1386 1.00000 108 -3.0929 1.00000 109 -3.0630 1.00000 110 -3.0157 1.00000 111 -2.9476 1.00000 112 -2.9240 1.00000 113 -2.8864 1.00000 114 -2.8133 1.00000 115 -2.7565 1.00000 116 -2.6908 1.00000 117 -2.6441 1.00000 118 -2.5828 1.00000 119 -2.5154 1.00000 120 -2.2176 1.00000 121 -2.1437 1.00000 122 -2.1167 1.00000 123 -1.9212 1.00000 124 -1.9140 1.00000 125 -1.8045 1.00000 126 -1.7533 1.00000 127 -1.7075 1.00000 128 -1.5627 1.00000 129 -1.5450 1.00000 130 -1.4685 1.00000 131 -1.4315 1.00000 132 -1.3623 1.00000 133 -1.3317 1.00000 134 -1.2839 1.00000 135 -1.2662 1.00000 136 -1.1009 1.00000 137 -1.0200 1.00000 138 -0.9413 1.00000 139 -0.9242 1.00000 140 -0.8094 1.00000 141 -0.7038 1.00000 142 -0.6870 1.00000 143 -0.4464 1.00035 144 -0.1085 1.03057 145 -0.0360 0.96041 146 0.1394 0.35415 147 0.5233 -0.00582 148 0.6264 -0.00070 149 0.8913 -0.00000 150 1.2593 -0.00000 151 1.3898 -0.00000 152 1.5163 -0.00000 153 1.5512 -0.00000 154 1.6591 -0.00000 155 1.7485 -0.00000 156 1.7800 -0.00000 157 1.8334 -0.00000 158 1.8923 -0.00000 159 1.9995 -0.00000 160 2.1232 -0.00000 161 2.1897 -0.00000 162 2.2685 -0.00000 163 2.3059 -0.00000 164 2.3984 -0.00000 165 2.4437 -0.00000 166 2.4747 -0.00000 167 2.6824 -0.00000 168 2.7761 -0.00000 169 2.9290 -0.00000 170 2.9753 -0.00000 171 3.1269 -0.00000 172 3.1881 -0.00000 173 3.2469 -0.00000 174 3.2696 -0.00000 175 3.2805 -0.00000 176 3.3834 -0.00000 177 3.4623 -0.00000 178 3.4975 -0.00000 179 3.5473 -0.00000 180 3.6250 -0.00000 181 3.6434 -0.00000 182 3.7691 -0.00000 183 3.8307 -0.00000 184 3.8732 -0.00000 185 3.9929 -0.00000 186 4.0070 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -21.5546 1.00000 2 -21.1343 1.00000 3 -20.8884 1.00000 4 -20.8591 1.00000 5 -20.8090 1.00000 6 -20.6354 1.00000 7 -20.6193 1.00000 8 -20.5451 1.00000 9 -20.3795 1.00000 10 -20.2405 1.00000 11 -20.1234 1.00000 12 -20.0848 1.00000 13 -19.9884 1.00000 14 -19.9417 1.00000 15 -16.8547 1.00000 16 -16.1150 1.00000 17 -15.9397 1.00000 18 -15.8542 1.00000 19 -15.5184 1.00000 20 -11.1934 1.00000 21 -10.8416 1.00000 22 -10.7653 1.00000 23 -10.4760 1.00000 24 -10.3933 1.00000 25 -10.1689 1.00000 26 -10.1027 1.00000 27 -10.0284 1.00000 28 -9.8780 1.00000 29 -9.8649 1.00000 30 -9.7411 1.00000 31 -9.6812 1.00000 32 -9.5268 1.00000 33 -9.5060 1.00000 34 -9.4240 1.00000 35 -9.2303 1.00000 36 -9.0824 1.00000 37 -9.0231 1.00000 38 -8.7933 1.00000 39 -8.7382 1.00000 40 -8.6572 1.00000 41 -8.6344 1.00000 42 -8.5499 1.00000 43 -8.3956 1.00000 44 -8.1716 1.00000 45 -7.9116 1.00000 46 -7.8258 1.00000 47 -7.7752 1.00000 48 -7.7081 1.00000 49 -7.5769 1.00000 50 -7.4979 1.00000 51 -7.3146 1.00000 52 -7.1128 1.00000 53 -7.0340 1.00000 54 -6.8230 1.00000 55 -6.6849 1.00000 56 -6.5579 1.00000 57 -6.2949 1.00000 58 -6.1852 1.00000 59 -6.1786 1.00000 60 -6.1304 1.00000 61 -6.0316 1.00000 62 -5.9587 1.00000 63 -5.9457 1.00000 64 -5.8968 1.00000 65 -5.8324 1.00000 66 -5.6754 1.00000 67 -5.5995 1.00000 68 -5.5862 1.00000 69 -5.4155 1.00000 70 -5.4016 1.00000 71 -5.3244 1.00000 72 -5.2380 1.00000 73 -5.1721 1.00000 74 -5.1038 1.00000 75 -5.0103 1.00000 76 -4.9033 1.00000 77 -4.8654 1.00000 78 -4.8031 1.00000 79 -4.7827 1.00000 80 -4.7204 1.00000 81 -4.6407 1.00000 82 -4.5643 1.00000 83 -4.4990 1.00000 84 -4.4617 1.00000 85 -4.4170 1.00000 86 -4.3613 1.00000 87 -4.3335 1.00000 88 -4.2714 1.00000 89 -4.2117 1.00000 90 -4.1404 1.00000 91 -4.1177 1.00000 92 -4.0665 1.00000 93 -4.0334 1.00000 94 -3.9552 1.00000 95 -3.9508 1.00000 96 -3.9073 1.00000 97 -3.8491 1.00000 98 -3.7522 1.00000 99 -3.6465 1.00000 100 -3.6145 1.00000 101 -3.5622 1.00000 102 -3.5517 1.00000 103 -3.5303 1.00000 104 -3.4542 1.00000 105 -3.3546 1.00000 106 -3.2776 1.00000 107 -3.2061 1.00000 108 -3.1631 1.00000 109 -3.1307 1.00000 110 -3.0959 1.00000 111 -3.0371 1.00000 112 -3.0225 1.00000 113 -2.9478 1.00000 114 -2.9244 1.00000 115 -2.8678 1.00000 116 -2.7771 1.00000 117 -2.7687 1.00000 118 -2.7481 1.00000 119 -2.6153 1.00000 120 -2.5328 1.00000 121 -2.4894 1.00000 122 -2.4297 1.00000 123 -2.3357 1.00000 124 -2.2345 1.00000 125 -2.1853 1.00000 126 -2.1378 1.00000 127 -2.0235 1.00000 128 -1.9748 1.00000 129 -1.8203 1.00000 130 -1.7100 1.00000 131 -1.5785 1.00000 132 -1.5306 1.00000 133 -1.4233 1.00000 134 -1.3785 1.00000 135 -1.3395 1.00000 136 -1.2744 1.00000 137 -1.2423 1.00000 138 -1.1483 1.00000 139 -1.0910 1.00000 140 -1.0627 1.00000 141 -0.9265 1.00000 142 -0.8797 1.00000 143 -0.7711 1.00000 144 -0.6663 1.00000 145 -0.2818 1.00994 146 0.0484 0.72684 147 0.0979 0.52708 148 0.6085 -0.00105 149 0.9812 -0.00000 150 1.2439 -0.00000 151 1.5281 -0.00000 152 1.6045 -0.00000 153 1.8458 -0.00000 154 1.8976 -0.00000 155 1.9757 -0.00000 156 2.1739 -0.00000 157 2.2752 -0.00000 158 2.3312 -0.00000 159 2.3610 -0.00000 160 2.6259 -0.00000 161 2.7179 -0.00000 162 2.7648 -0.00000 163 2.8470 -0.00000 164 2.8909 -0.00000 165 2.9484 -0.00000 166 3.0461 -0.00000 167 3.1350 -0.00000 168 3.1813 -0.00000 169 3.2830 -0.00000 170 3.3178 -0.00000 171 3.3486 -0.00000 172 3.4104 -0.00000 173 3.5208 -0.00000 174 3.5559 -0.00000 175 3.6365 -0.00000 176 3.6842 -0.00000 177 3.7808 -0.00000 178 3.8778 -0.00000 179 3.9241 -0.00000 180 3.9886 -0.00000 181 4.0163 -0.00000 182 4.0741 -0.00000 183 4.2107 -0.00000 184 4.2177 -0.00000 185 4.2647 -0.00000 186 4.3589 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -21.5550 1.00000 2 -21.1352 1.00000 3 -21.0372 1.00000 4 -20.8118 1.00000 5 -20.6382 1.00000 6 -20.6201 1.00000 7 -20.5443 1.00000 8 -20.5227 1.00000 9 -20.4377 1.00000 10 -20.3781 1.00000 11 -20.2280 1.00000 12 -19.9971 1.00000 13 -19.9542 1.00000 14 -19.9454 1.00000 15 -16.8592 1.00000 16 -16.1190 1.00000 17 -15.9313 1.00000 18 -15.8524 1.00000 19 -15.5162 1.00000 20 -11.2573 1.00000 21 -11.1238 1.00000 22 -10.8468 1.00000 23 -10.7167 1.00000 24 -10.4604 1.00000 25 -10.1601 1.00000 26 -9.9993 1.00000 27 -9.8104 1.00000 28 -9.6394 1.00000 29 -9.5726 1.00000 30 -9.5353 1.00000 31 -9.4633 1.00000 32 -9.3524 1.00000 33 -9.3501 1.00000 34 -9.2917 1.00000 35 -9.1296 1.00000 36 -9.0271 1.00000 37 -8.9784 1.00000 38 -8.8689 1.00000 39 -8.8151 1.00000 40 -8.7747 1.00000 41 -8.6843 1.00000 42 -8.5280 1.00000 43 -8.4482 1.00000 44 -8.2708 1.00000 45 -7.9453 1.00000 46 -7.8606 1.00000 47 -7.8239 1.00000 48 -7.6090 1.00000 49 -7.5634 1.00000 50 -7.4377 1.00000 51 -7.3243 1.00000 52 -7.2560 1.00000 53 -6.8809 1.00000 54 -6.7715 1.00000 55 -6.7368 1.00000 56 -6.5918 1.00000 57 -6.5662 1.00000 58 -6.4061 1.00000 59 -6.2956 1.00000 60 -6.2456 1.00000 61 -6.1671 1.00000 62 -6.0765 1.00000 63 -6.0104 1.00000 64 -5.9669 1.00000 65 -5.9480 1.00000 66 -5.9203 1.00000 67 -5.8022 1.00000 68 -5.7365 1.00000 69 -5.7015 1.00000 70 -5.6353 1.00000 71 -5.5782 1.00000 72 -5.4783 1.00000 73 -5.3066 1.00000 74 -5.2633 1.00000 75 -5.1383 1.00000 76 -5.0895 1.00000 77 -5.0216 1.00000 78 -4.9158 1.00000 79 -4.8638 1.00000 80 -4.8244 1.00000 81 -4.7392 1.00000 82 -4.6757 1.00000 83 -4.6681 1.00000 84 -4.5823 1.00000 85 -4.4302 1.00000 86 -4.3958 1.00000 87 -4.3208 1.00000 88 -4.2957 1.00000 89 -4.1853 1.00000 90 -4.1157 1.00000 91 -4.0536 1.00000 92 -4.0169 1.00000 93 -3.9773 1.00000 94 -3.9489 1.00000 95 -3.8955 1.00000 96 -3.8827 1.00000 97 -3.7799 1.00000 98 -3.7370 1.00000 99 -3.7219 1.00000 100 -3.7040 1.00000 101 -3.6912 1.00000 102 -3.5358 1.00000 103 -3.4711 1.00000 104 -3.2670 1.00000 105 -3.2454 1.00000 106 -3.1104 1.00000 107 -3.0940 1.00000 108 -3.0551 1.00000 109 -2.9734 1.00000 110 -2.9303 1.00000 111 -2.8185 1.00000 112 -2.7781 1.00000 113 -2.7331 1.00000 114 -2.6917 1.00000 115 -2.6576 1.00000 116 -2.5958 1.00000 117 -2.5220 1.00000 118 -2.4404 1.00000 119 -2.3470 1.00000 120 -2.2874 1.00000 121 -2.1654 1.00000 122 -2.1323 1.00000 123 -2.0977 1.00000 124 -2.0275 1.00000 125 -1.9875 1.00000 126 -1.8911 1.00000 127 -1.7613 1.00000 128 -1.6912 1.00000 129 -1.6002 1.00000 130 -1.5094 1.00000 131 -1.4824 1.00000 132 -1.2810 1.00000 133 -1.2586 1.00000 134 -1.2474 1.00000 135 -1.1732 1.00000 136 -1.1075 1.00000 137 -1.0749 1.00000 138 -0.9292 1.00000 139 -0.9241 1.00000 140 -0.8196 1.00000 141 -0.7085 1.00000 142 -0.6218 1.00000 143 -0.4573 1.00026 144 -0.1810 1.03075 145 -0.0234 0.93654 146 0.1001 0.51801 147 0.6141 -0.00093 148 0.6278 -0.00067 149 0.9162 -0.00000 150 1.2764 -0.00000 151 1.3316 -0.00000 152 1.5876 -0.00000 153 1.6982 -0.00000 154 1.8007 -0.00000 155 1.8054 -0.00000 156 1.8430 -0.00000 157 1.9295 -0.00000 158 1.9597 -0.00000 159 2.0992 -0.00000 160 2.1132 -0.00000 161 2.2070 -0.00000 162 2.3253 -0.00000 163 2.3584 -0.00000 164 2.4184 -0.00000 165 2.4595 -0.00000 166 2.4906 -0.00000 167 2.5352 -0.00000 168 2.6776 -0.00000 169 2.7470 -0.00000 170 2.7935 -0.00000 171 2.8732 -0.00000 172 2.9710 -0.00000 173 3.0159 -0.00000 174 3.0740 -0.00000 175 3.1208 -0.00000 176 3.3053 -0.00000 177 3.3528 -0.00000 178 3.3848 -0.00000 179 3.4552 -0.00000 180 3.5154 -0.00000 181 3.5810 -0.00000 182 3.7694 -0.00000 183 3.7859 -0.00000 184 3.8139 -0.00000 185 3.8726 -0.00000 186 4.0152 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -21.5546 1.00000 2 -21.1343 1.00000 3 -20.8884 1.00000 4 -20.8592 1.00000 5 -20.8095 1.00000 6 -20.6358 1.00000 7 -20.6163 1.00000 8 -20.5484 1.00000 9 -20.3816 1.00000 10 -20.2397 1.00000 11 -20.1228 1.00000 12 -20.0800 1.00000 13 -19.9888 1.00000 14 -19.9450 1.00000 15 -16.8547 1.00000 16 -16.1150 1.00000 17 -15.9397 1.00000 18 -15.8542 1.00000 19 -15.5184 1.00000 20 -11.1321 1.00000 21 -10.8343 1.00000 22 -10.7650 1.00000 23 -10.6115 1.00000 24 -10.3568 1.00000 25 -10.2931 1.00000 26 -10.2030 1.00000 27 -10.1355 1.00000 28 -9.8565 1.00000 29 -9.7830 1.00000 30 -9.6974 1.00000 31 -9.6047 1.00000 32 -9.4459 1.00000 33 -9.2719 1.00000 34 -9.2323 1.00000 35 -9.1859 1.00000 36 -9.0565 1.00000 37 -8.9991 1.00000 38 -8.8738 1.00000 39 -8.8007 1.00000 40 -8.7073 1.00000 41 -8.6141 1.00000 42 -8.5362 1.00000 43 -8.4787 1.00000 44 -8.3706 1.00000 45 -8.1247 1.00000 46 -7.9912 1.00000 47 -7.7765 1.00000 48 -7.6974 1.00000 49 -7.5909 1.00000 50 -7.4159 1.00000 51 -7.2321 1.00000 52 -7.0896 1.00000 53 -7.0458 1.00000 54 -6.8021 1.00000 55 -6.5009 1.00000 56 -6.4107 1.00000 57 -6.2778 1.00000 58 -6.2624 1.00000 59 -6.1630 1.00000 60 -6.0757 1.00000 61 -5.9784 1.00000 62 -5.9556 1.00000 63 -5.9470 1.00000 64 -5.9129 1.00000 65 -5.8534 1.00000 66 -5.8103 1.00000 67 -5.6853 1.00000 68 -5.5451 1.00000 69 -5.4917 1.00000 70 -5.3371 1.00000 71 -5.3093 1.00000 72 -5.2430 1.00000 73 -5.1759 1.00000 74 -5.1049 1.00000 75 -5.0662 1.00000 76 -5.0257 1.00000 77 -4.9005 1.00000 78 -4.8695 1.00000 79 -4.8000 1.00000 80 -4.7258 1.00000 81 -4.7016 1.00000 82 -4.5775 1.00000 83 -4.4860 1.00000 84 -4.4510 1.00000 85 -4.4164 1.00000 86 -4.3251 1.00000 87 -4.3051 1.00000 88 -4.1940 1.00000 89 -4.1508 1.00000 90 -4.1414 1.00000 91 -4.0957 1.00000 92 -4.0544 1.00000 93 -3.9856 1.00000 94 -3.9367 1.00000 95 -3.8565 1.00000 96 -3.8364 1.00000 97 -3.7696 1.00000 98 -3.6786 1.00000 99 -3.6548 1.00000 100 -3.5435 1.00000 101 -3.4953 1.00000 102 -3.3987 1.00000 103 -3.3804 1.00000 104 -3.3530 1.00000 105 -3.3046 1.00000 106 -3.2632 1.00000 107 -3.2287 1.00000 108 -3.2144 1.00000 109 -3.1866 1.00000 110 -3.1318 1.00000 111 -3.1221 1.00000 112 -3.0761 1.00000 113 -3.0328 1.00000 114 -3.0130 1.00000 115 -2.9051 1.00000 116 -2.8919 1.00000 117 -2.8116 1.00000 118 -2.7830 1.00000 119 -2.7162 1.00000 120 -2.6804 1.00000 121 -2.6010 1.00000 122 -2.5083 1.00000 123 -2.3954 1.00000 124 -2.2889 1.00000 125 -2.1512 1.00000 126 -2.0555 1.00000 127 -1.9108 1.00000 128 -1.8318 1.00000 129 -1.7746 1.00000 130 -1.7084 1.00000 131 -1.6800 1.00000 132 -1.6286 1.00000 133 -1.5443 1.00000 134 -1.3620 1.00000 135 -1.3189 1.00000 136 -1.2916 1.00000 137 -1.2277 1.00000 138 -1.1123 1.00000 139 -1.0714 1.00000 140 -0.9444 1.00000 141 -0.9265 1.00000 142 -0.7991 1.00000 143 -0.7599 1.00000 144 -0.6208 1.00000 145 -0.2141 1.02342 146 -0.1093 1.03084 147 0.0035 0.87252 148 0.5222 -0.00593 149 1.2028 -0.00000 150 1.5667 -0.00000 151 1.7042 -0.00000 152 1.7681 -0.00000 153 1.8697 -0.00000 154 1.9592 -0.00000 155 2.0381 -0.00000 156 2.1383 -0.00000 157 2.1857 -0.00000 158 2.2322 -0.00000 159 2.3294 -0.00000 160 2.3354 -0.00000 161 2.4404 -0.00000 162 2.5406 -0.00000 163 2.6684 -0.00000 164 2.7921 -0.00000 165 2.8566 -0.00000 166 2.8671 -0.00000 167 2.9146 -0.00000 168 3.0445 -0.00000 169 3.1161 -0.00000 170 3.1976 -0.00000 171 3.4177 -0.00000 172 3.5084 -0.00000 173 3.5225 -0.00000 174 3.6145 -0.00000 175 3.6790 -0.00000 176 3.7271 -0.00000 177 3.9212 -0.00000 178 3.9525 -0.00000 179 3.9713 -0.00000 180 4.0608 -0.00000 181 4.1093 -0.00000 182 4.1404 -0.00000 183 4.2109 -0.00000 184 4.3396 -0.00000 185 4.3962 -0.00000 186 4.4591 -0.00000 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -21.5552 1.00000 2 -21.1356 1.00000 3 -21.0377 1.00000 4 -20.8102 1.00000 5 -20.6377 1.00000 6 -20.6228 1.00000 7 -20.5435 1.00000 8 -20.5229 1.00000 9 -20.4377 1.00000 10 -20.3772 1.00000 11 -20.2282 1.00000 12 -19.9970 1.00000 13 -19.9757 1.00000 14 -19.9256 1.00000 15 -16.8592 1.00000 16 -16.1191 1.00000 17 -15.9313 1.00000 18 -15.8525 1.00000 19 -15.5163 1.00000 20 -11.3996 1.00000 21 -10.9877 1.00000 22 -10.7777 1.00000 23 -10.5333 1.00000 24 -10.3815 1.00000 25 -10.2608 1.00000 26 -10.0789 1.00000 27 -9.9764 1.00000 28 -9.9274 1.00000 29 -9.6296 1.00000 30 -9.5435 1.00000 31 -9.4637 1.00000 32 -9.4338 1.00000 33 -9.3319 1.00000 34 -9.1651 1.00000 35 -9.0696 1.00000 36 -8.9892 1.00000 37 -8.9662 1.00000 38 -8.8143 1.00000 39 -8.7922 1.00000 40 -8.7335 1.00000 41 -8.6292 1.00000 42 -8.4542 1.00000 43 -8.2807 1.00000 44 -8.2441 1.00000 45 -8.0112 1.00000 46 -7.8384 1.00000 47 -7.8023 1.00000 48 -7.6574 1.00000 49 -7.5495 1.00000 50 -7.3902 1.00000 51 -7.2989 1.00000 52 -7.0571 1.00000 53 -6.9720 1.00000 54 -6.9006 1.00000 55 -6.7839 1.00000 56 -6.7433 1.00000 57 -6.6764 1.00000 58 -6.3801 1.00000 59 -6.3036 1.00000 60 -6.2355 1.00000 61 -6.2130 1.00000 62 -6.2034 1.00000 63 -6.1062 1.00000 64 -6.0466 1.00000 65 -5.9940 1.00000 66 -5.9467 1.00000 67 -5.8904 1.00000 68 -5.8192 1.00000 69 -5.6371 1.00000 70 -5.5361 1.00000 71 -5.5209 1.00000 72 -5.4382 1.00000 73 -5.3641 1.00000 74 -5.2051 1.00000 75 -5.1738 1.00000 76 -4.9862 1.00000 77 -4.9618 1.00000 78 -4.9154 1.00000 79 -4.8434 1.00000 80 -4.7993 1.00000 81 -4.7829 1.00000 82 -4.6791 1.00000 83 -4.5777 1.00000 84 -4.4245 1.00000 85 -4.3531 1.00000 86 -4.2655 1.00000 87 -4.2275 1.00000 88 -4.1999 1.00000 89 -4.1578 1.00000 90 -4.0885 1.00000 91 -4.0213 1.00000 92 -3.9970 1.00000 93 -3.9678 1.00000 94 -3.9049 1.00000 95 -3.8428 1.00000 96 -3.8164 1.00000 97 -3.7779 1.00000 98 -3.7378 1.00000 99 -3.7128 1.00000 100 -3.6959 1.00000 101 -3.6301 1.00000 102 -3.5998 1.00000 103 -3.4374 1.00000 104 -3.3354 1.00000 105 -3.2293 1.00000 106 -3.1875 1.00000 107 -3.1386 1.00000 108 -3.0928 1.00000 109 -3.0630 1.00000 110 -3.0157 1.00000 111 -2.9475 1.00000 112 -2.9240 1.00000 113 -2.8864 1.00000 114 -2.8134 1.00000 115 -2.7565 1.00000 116 -2.6908 1.00000 117 -2.6441 1.00000 118 -2.5828 1.00000 119 -2.5154 1.00000 120 -2.2175 1.00000 121 -2.1437 1.00000 122 -2.1167 1.00000 123 -1.9212 1.00000 124 -1.9140 1.00000 125 -1.8044 1.00000 126 -1.7533 1.00000 127 -1.7074 1.00000 128 -1.5627 1.00000 129 -1.5449 1.00000 130 -1.4685 1.00000 131 -1.4314 1.00000 132 -1.3623 1.00000 133 -1.3317 1.00000 134 -1.2839 1.00000 135 -1.2662 1.00000 136 -1.1008 1.00000 137 -1.0200 1.00000 138 -0.9413 1.00000 139 -0.9243 1.00000 140 -0.8094 1.00000 141 -0.7035 1.00000 142 -0.6870 1.00000 143 -0.4463 1.00035 144 -0.1084 1.03055 145 -0.0360 0.96039 146 0.1403 0.35053 147 0.5238 -0.00576 148 0.6266 -0.00069 149 0.8914 -0.00000 150 1.2593 -0.00000 151 1.3898 -0.00000 152 1.5163 -0.00000 153 1.5512 -0.00000 154 1.6591 -0.00000 155 1.7485 -0.00000 156 1.7800 -0.00000 157 1.8335 -0.00000 158 1.8924 -0.00000 159 1.9996 -0.00000 160 2.1232 -0.00000 161 2.1897 -0.00000 162 2.2685 -0.00000 163 2.3061 -0.00000 164 2.3985 -0.00000 165 2.4438 -0.00000 166 2.4748 -0.00000 167 2.6825 -0.00000 168 2.7761 -0.00000 169 2.9292 -0.00000 170 2.9753 -0.00000 171 3.1270 -0.00000 172 3.1882 -0.00000 173 3.2470 -0.00000 174 3.2697 -0.00000 175 3.2806 -0.00000 176 3.3835 -0.00000 177 3.4624 -0.00000 178 3.4975 -0.00000 179 3.5475 -0.00000 180 3.6254 -0.00000 181 3.6436 -0.00000 182 3.7695 -0.00000 183 3.8308 -0.00000 184 3.8740 -0.00000 185 3.9928 -0.00000 186 4.0093 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -21.5546 1.00000 2 -21.1343 1.00000 3 -20.8884 1.00000 4 -20.8592 1.00000 5 -20.8090 1.00000 6 -20.6354 1.00000 7 -20.6192 1.00000 8 -20.5451 1.00000 9 -20.3795 1.00000 10 -20.2405 1.00000 11 -20.1234 1.00000 12 -20.0848 1.00000 13 -19.9884 1.00000 14 -19.9417 1.00000 15 -16.8547 1.00000 16 -16.1150 1.00000 17 -15.9397 1.00000 18 -15.8542 1.00000 19 -15.5184 1.00000 20 -11.1933 1.00000 21 -10.8416 1.00000 22 -10.7653 1.00000 23 -10.4760 1.00000 24 -10.3933 1.00000 25 -10.1689 1.00000 26 -10.1026 1.00000 27 -10.0284 1.00000 28 -9.8780 1.00000 29 -9.8649 1.00000 30 -9.7410 1.00000 31 -9.6812 1.00000 32 -9.5268 1.00000 33 -9.5060 1.00000 34 -9.4239 1.00000 35 -9.2303 1.00000 36 -9.0823 1.00000 37 -9.0231 1.00000 38 -8.7933 1.00000 39 -8.7382 1.00000 40 -8.6571 1.00000 41 -8.6344 1.00000 42 -8.5498 1.00000 43 -8.3955 1.00000 44 -8.1716 1.00000 45 -7.9116 1.00000 46 -7.8258 1.00000 47 -7.7751 1.00000 48 -7.7080 1.00000 49 -7.5768 1.00000 50 -7.4979 1.00000 51 -7.3145 1.00000 52 -7.1127 1.00000 53 -7.0339 1.00000 54 -6.8230 1.00000 55 -6.6849 1.00000 56 -6.5579 1.00000 57 -6.2949 1.00000 58 -6.1852 1.00000 59 -6.1786 1.00000 60 -6.1304 1.00000 61 -6.0316 1.00000 62 -5.9587 1.00000 63 -5.9457 1.00000 64 -5.8968 1.00000 65 -5.8324 1.00000 66 -5.6754 1.00000 67 -5.5995 1.00000 68 -5.5862 1.00000 69 -5.4155 1.00000 70 -5.4016 1.00000 71 -5.3245 1.00000 72 -5.2380 1.00000 73 -5.1721 1.00000 74 -5.1038 1.00000 75 -5.0103 1.00000 76 -4.9033 1.00000 77 -4.8654 1.00000 78 -4.8031 1.00000 79 -4.7827 1.00000 80 -4.7204 1.00000 81 -4.6406 1.00000 82 -4.5643 1.00000 83 -4.4990 1.00000 84 -4.4617 1.00000 85 -4.4170 1.00000 86 -4.3613 1.00000 87 -4.3335 1.00000 88 -4.2714 1.00000 89 -4.2117 1.00000 90 -4.1403 1.00000 91 -4.1177 1.00000 92 -4.0665 1.00000 93 -4.0334 1.00000 94 -3.9551 1.00000 95 -3.9508 1.00000 96 -3.9073 1.00000 97 -3.8491 1.00000 98 -3.7522 1.00000 99 -3.6465 1.00000 100 -3.6144 1.00000 101 -3.5622 1.00000 102 -3.5517 1.00000 103 -3.5303 1.00000 104 -3.4542 1.00000 105 -3.3546 1.00000 106 -3.2776 1.00000 107 -3.2060 1.00000 108 -3.1631 1.00000 109 -3.1307 1.00000 110 -3.0958 1.00000 111 -3.0370 1.00000 112 -3.0225 1.00000 113 -2.9478 1.00000 114 -2.9244 1.00000 115 -2.8678 1.00000 116 -2.7771 1.00000 117 -2.7687 1.00000 118 -2.7481 1.00000 119 -2.6152 1.00000 120 -2.5328 1.00000 121 -2.4894 1.00000 122 -2.4297 1.00000 123 -2.3357 1.00000 124 -2.2344 1.00000 125 -2.1852 1.00000 126 -2.1378 1.00000 127 -2.0235 1.00000 128 -1.9748 1.00000 129 -1.8203 1.00000 130 -1.7100 1.00000 131 -1.5785 1.00000 132 -1.5305 1.00000 133 -1.4232 1.00000 134 -1.3785 1.00000 135 -1.3395 1.00000 136 -1.2744 1.00000 137 -1.2422 1.00000 138 -1.1483 1.00000 139 -1.0908 1.00000 140 -1.0626 1.00000 141 -0.9265 1.00000 142 -0.8797 1.00000 143 -0.7710 1.00000 144 -0.6662 1.00000 145 -0.2816 1.00996 146 0.0491 0.72406 147 0.0984 0.52502 148 0.6090 -0.00104 149 0.9813 -0.00000 150 1.2439 -0.00000 151 1.5281 -0.00000 152 1.6046 -0.00000 153 1.8459 -0.00000 154 1.8977 -0.00000 155 1.9757 -0.00000 156 2.1739 -0.00000 157 2.2752 -0.00000 158 2.3313 -0.00000 159 2.3610 -0.00000 160 2.6259 -0.00000 161 2.7180 -0.00000 162 2.7648 -0.00000 163 2.8471 -0.00000 164 2.8909 -0.00000 165 2.9484 -0.00000 166 3.0461 -0.00000 167 3.1350 -0.00000 168 3.1813 -0.00000 169 3.2831 -0.00000 170 3.3179 -0.00000 171 3.3487 -0.00000 172 3.4104 -0.00000 173 3.5208 -0.00000 174 3.5560 -0.00000 175 3.6366 -0.00000 176 3.6843 -0.00000 177 3.7809 -0.00000 178 3.8780 -0.00000 179 3.9247 -0.00000 180 3.9903 -0.00000 181 4.0168 -0.00000 182 4.0761 -0.00000 183 4.2126 -0.00000 184 4.2179 -0.00000 185 4.2648 -0.00000 186 4.3634 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -21.5550 1.00000 2 -21.1352 1.00000 3 -21.0372 1.00000 4 -20.8117 1.00000 5 -20.6382 1.00000 6 -20.6201 1.00000 7 -20.5443 1.00000 8 -20.5227 1.00000 9 -20.4377 1.00000 10 -20.3781 1.00000 11 -20.2279 1.00000 12 -19.9971 1.00000 13 -19.9542 1.00000 14 -19.9454 1.00000 15 -16.8592 1.00000 16 -16.1191 1.00000 17 -15.9313 1.00000 18 -15.8525 1.00000 19 -15.5163 1.00000 20 -11.2573 1.00000 21 -11.1238 1.00000 22 -10.8468 1.00000 23 -10.7167 1.00000 24 -10.4604 1.00000 25 -10.1601 1.00000 26 -9.9993 1.00000 27 -9.8104 1.00000 28 -9.6394 1.00000 29 -9.5726 1.00000 30 -9.5352 1.00000 31 -9.4633 1.00000 32 -9.3524 1.00000 33 -9.3501 1.00000 34 -9.2917 1.00000 35 -9.1296 1.00000 36 -9.0271 1.00000 37 -8.9784 1.00000 38 -8.8688 1.00000 39 -8.8151 1.00000 40 -8.7746 1.00000 41 -8.6843 1.00000 42 -8.5280 1.00000 43 -8.4482 1.00000 44 -8.2708 1.00000 45 -7.9452 1.00000 46 -7.8605 1.00000 47 -7.8239 1.00000 48 -7.6090 1.00000 49 -7.5633 1.00000 50 -7.4377 1.00000 51 -7.3241 1.00000 52 -7.2560 1.00000 53 -6.8809 1.00000 54 -6.7715 1.00000 55 -6.7368 1.00000 56 -6.5918 1.00000 57 -6.5661 1.00000 58 -6.4061 1.00000 59 -6.2957 1.00000 60 -6.2456 1.00000 61 -6.1671 1.00000 62 -6.0766 1.00000 63 -6.0104 1.00000 64 -5.9669 1.00000 65 -5.9480 1.00000 66 -5.9203 1.00000 67 -5.8022 1.00000 68 -5.7365 1.00000 69 -5.7015 1.00000 70 -5.6353 1.00000 71 -5.5781 1.00000 72 -5.4783 1.00000 73 -5.3066 1.00000 74 -5.2633 1.00000 75 -5.1383 1.00000 76 -5.0895 1.00000 77 -5.0216 1.00000 78 -4.9158 1.00000 79 -4.8639 1.00000 80 -4.8244 1.00000 81 -4.7392 1.00000 82 -4.6757 1.00000 83 -4.6680 1.00000 84 -4.5822 1.00000 85 -4.4302 1.00000 86 -4.3958 1.00000 87 -4.3208 1.00000 88 -4.2957 1.00000 89 -4.1853 1.00000 90 -4.1157 1.00000 91 -4.0536 1.00000 92 -4.0170 1.00000 93 -3.9773 1.00000 94 -3.9489 1.00000 95 -3.8955 1.00000 96 -3.8827 1.00000 97 -3.7799 1.00000 98 -3.7370 1.00000 99 -3.7219 1.00000 100 -3.7040 1.00000 101 -3.6912 1.00000 102 -3.5358 1.00000 103 -3.4711 1.00000 104 -3.2670 1.00000 105 -3.2454 1.00000 106 -3.1104 1.00000 107 -3.0940 1.00000 108 -3.0551 1.00000 109 -2.9734 1.00000 110 -2.9303 1.00000 111 -2.8185 1.00000 112 -2.7781 1.00000 113 -2.7331 1.00000 114 -2.6916 1.00000 115 -2.6575 1.00000 116 -2.5958 1.00000 117 -2.5220 1.00000 118 -2.4404 1.00000 119 -2.3469 1.00000 120 -2.2873 1.00000 121 -2.1653 1.00000 122 -2.1322 1.00000 123 -2.0977 1.00000 124 -2.0275 1.00000 125 -1.9874 1.00000 126 -1.8911 1.00000 127 -1.7613 1.00000 128 -1.6911 1.00000 129 -1.6002 1.00000 130 -1.5094 1.00000 131 -1.4823 1.00000 132 -1.2810 1.00000 133 -1.2586 1.00000 134 -1.2474 1.00000 135 -1.1732 1.00000 136 -1.1075 1.00000 137 -1.0748 1.00000 138 -0.9291 1.00000 139 -0.9242 1.00000 140 -0.8196 1.00000 141 -0.7085 1.00000 142 -0.6215 1.00000 143 -0.4573 1.00026 144 -0.1810 1.03075 145 -0.0233 0.93636 146 0.1011 0.51377 147 0.6144 -0.00092 148 0.6282 -0.00067 149 0.9165 -0.00000 150 1.2765 -0.00000 151 1.3316 -0.00000 152 1.5876 -0.00000 153 1.6982 -0.00000 154 1.8007 -0.00000 155 1.8055 -0.00000 156 1.8431 -0.00000 157 1.9294 -0.00000 158 1.9597 -0.00000 159 2.0993 -0.00000 160 2.1133 -0.00000 161 2.2071 -0.00000 162 2.3254 -0.00000 163 2.3584 -0.00000 164 2.4183 -0.00000 165 2.4596 -0.00000 166 2.4906 -0.00000 167 2.5352 -0.00000 168 2.6777 -0.00000 169 2.7470 -0.00000 170 2.7938 -0.00000 171 2.8732 -0.00000 172 2.9711 -0.00000 173 3.0160 -0.00000 174 3.0740 -0.00000 175 3.1208 -0.00000 176 3.3056 -0.00000 177 3.3530 -0.00000 178 3.3849 -0.00000 179 3.4553 -0.00000 180 3.5155 -0.00000 181 3.5814 -0.00000 182 3.7696 -0.00000 183 3.7863 -0.00000 184 3.8142 -0.00000 185 3.8735 -0.00000 186 4.0162 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -21.5546 1.00000 2 -21.1343 1.00000 3 -20.8884 1.00000 4 -20.8592 1.00000 5 -20.8095 1.00000 6 -20.6358 1.00000 7 -20.6163 1.00000 8 -20.5484 1.00000 9 -20.3816 1.00000 10 -20.2397 1.00000 11 -20.1228 1.00000 12 -20.0800 1.00000 13 -19.9888 1.00000 14 -19.9450 1.00000 15 -16.8547 1.00000 16 -16.1150 1.00000 17 -15.9397 1.00000 18 -15.8542 1.00000 19 -15.5184 1.00000 20 -11.1321 1.00000 21 -10.8343 1.00000 22 -10.7650 1.00000 23 -10.6115 1.00000 24 -10.3568 1.00000 25 -10.2931 1.00000 26 -10.2030 1.00000 27 -10.1355 1.00000 28 -9.8565 1.00000 29 -9.7830 1.00000 30 -9.6973 1.00000 31 -9.6047 1.00000 32 -9.4459 1.00000 33 -9.2719 1.00000 34 -9.2323 1.00000 35 -9.1859 1.00000 36 -9.0565 1.00000 37 -8.9991 1.00000 38 -8.8738 1.00000 39 -8.8006 1.00000 40 -8.7073 1.00000 41 -8.6140 1.00000 42 -8.5362 1.00000 43 -8.4787 1.00000 44 -8.3706 1.00000 45 -8.1247 1.00000 46 -7.9912 1.00000 47 -7.7765 1.00000 48 -7.6973 1.00000 49 -7.5910 1.00000 50 -7.4158 1.00000 51 -7.2321 1.00000 52 -7.0896 1.00000 53 -7.0458 1.00000 54 -6.8020 1.00000 55 -6.5009 1.00000 56 -6.4106 1.00000 57 -6.2779 1.00000 58 -6.2624 1.00000 59 -6.1631 1.00000 60 -6.0757 1.00000 61 -5.9784 1.00000 62 -5.9556 1.00000 63 -5.9470 1.00000 64 -5.9129 1.00000 65 -5.8534 1.00000 66 -5.8103 1.00000 67 -5.6853 1.00000 68 -5.5450 1.00000 69 -5.4917 1.00000 70 -5.3371 1.00000 71 -5.3093 1.00000 72 -5.2430 1.00000 73 -5.1759 1.00000 74 -5.1049 1.00000 75 -5.0662 1.00000 76 -5.0257 1.00000 77 -4.9005 1.00000 78 -4.8695 1.00000 79 -4.8000 1.00000 80 -4.7258 1.00000 81 -4.7016 1.00000 82 -4.5775 1.00000 83 -4.4859 1.00000 84 -4.4510 1.00000 85 -4.4163 1.00000 86 -4.3251 1.00000 87 -4.3051 1.00000 88 -4.1940 1.00000 89 -4.1508 1.00000 90 -4.1413 1.00000 91 -4.0957 1.00000 92 -4.0544 1.00000 93 -3.9856 1.00000 94 -3.9367 1.00000 95 -3.8565 1.00000 96 -3.8363 1.00000 97 -3.7696 1.00000 98 -3.6786 1.00000 99 -3.6548 1.00000 100 -3.5435 1.00000 101 -3.4953 1.00000 102 -3.3986 1.00000 103 -3.3804 1.00000 104 -3.3529 1.00000 105 -3.3046 1.00000 106 -3.2632 1.00000 107 -3.2287 1.00000 108 -3.2144 1.00000 109 -3.1866 1.00000 110 -3.1318 1.00000 111 -3.1221 1.00000 112 -3.0761 1.00000 113 -3.0328 1.00000 114 -3.0130 1.00000 115 -2.9051 1.00000 116 -2.8919 1.00000 117 -2.8116 1.00000 118 -2.7829 1.00000 119 -2.7162 1.00000 120 -2.6804 1.00000 121 -2.6010 1.00000 122 -2.5083 1.00000 123 -2.3953 1.00000 124 -2.2888 1.00000 125 -2.1511 1.00000 126 -2.0555 1.00000 127 -1.9108 1.00000 128 -1.8318 1.00000 129 -1.7746 1.00000 130 -1.7083 1.00000 131 -1.6799 1.00000 132 -1.6285 1.00000 133 -1.5442 1.00000 134 -1.3618 1.00000 135 -1.3188 1.00000 136 -1.2916 1.00000 137 -1.2278 1.00000 138 -1.1122 1.00000 139 -1.0713 1.00000 140 -0.9444 1.00000 141 -0.9265 1.00000 142 -0.7990 1.00000 143 -0.7599 1.00000 144 -0.6207 1.00000 145 -0.2139 1.02347 146 -0.1084 1.03053 147 0.0035 0.87234 148 0.5228 -0.00586 149 1.2029 -0.00000 150 1.5668 -0.00000 151 1.7042 -0.00000 152 1.7681 -0.00000 153 1.8698 -0.00000 154 1.9593 -0.00000 155 2.0382 -0.00000 156 2.1383 -0.00000 157 2.1857 -0.00000 158 2.2322 -0.00000 159 2.3294 -0.00000 160 2.3354 -0.00000 161 2.4405 -0.00000 162 2.5406 -0.00000 163 2.6685 -0.00000 164 2.7922 -0.00000 165 2.8568 -0.00000 166 2.8672 -0.00000 167 2.9147 -0.00000 168 3.0445 -0.00000 169 3.1163 -0.00000 170 3.1977 -0.00000 171 3.4179 -0.00000 172 3.5085 -0.00000 173 3.5226 -0.00000 174 3.6147 -0.00000 175 3.6792 -0.00000 176 3.7272 -0.00000 177 3.9216 -0.00000 178 3.9525 -0.00000 179 3.9716 -0.00000 180 4.0610 -0.00000 181 4.1101 -0.00000 182 4.1406 -0.00000 183 4.2111 -0.00000 184 4.3398 -0.00000 185 4.3976 -0.00000 186 4.4675 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.085 26.631 -0.003 -0.001 0.001 -0.006 -0.002 0.001 26.631 37.165 -0.004 -0.002 0.001 -0.008 -0.003 0.001 -0.003 -0.004 4.280 0.000 -0.000 7.980 0.000 -0.000 -0.001 -0.002 0.000 4.280 0.001 0.000 7.980 0.001 0.001 0.001 -0.000 0.001 4.280 -0.000 0.001 7.980 -0.006 -0.008 7.980 0.000 -0.000 14.889 0.001 -0.000 -0.002 -0.003 0.000 7.980 0.001 0.001 14.890 0.002 0.001 0.001 -0.000 0.001 7.980 -0.000 0.002 14.889 pseudopotential strength for first ion, spin component: 2 19.085 26.631 -0.003 -0.001 0.001 -0.006 -0.002 0.001 26.631 37.165 -0.004 -0.002 0.001 -0.008 -0.003 0.001 -0.003 -0.004 4.280 0.000 -0.000 7.980 0.000 -0.000 -0.001 -0.002 0.000 4.280 0.001 0.000 7.980 0.001 0.001 0.001 -0.000 0.001 4.280 -0.000 0.001 7.980 -0.006 -0.008 7.980 0.000 -0.000 14.889 0.001 -0.000 -0.002 -0.003 0.000 7.980 0.001 0.001 14.890 0.002 0.001 0.001 -0.000 0.001 7.980 -0.000 0.002 14.889 total augmentation occupancy for first ion, spin component: 1 5.608 -2.126 0.122 -0.056 -0.071 -0.041 0.022 0.031 -2.126 0.945 -0.054 0.064 0.056 0.015 -0.020 -0.021 0.122 -0.054 2.751 -0.032 0.051 -0.613 0.001 -0.020 -0.056 0.064 -0.032 2.879 0.165 0.001 -0.651 -0.052 -0.071 0.056 0.051 0.165 3.112 -0.020 -0.051 -0.702 -0.041 0.015 -0.613 0.001 -0.020 0.145 0.001 0.006 0.022 -0.020 0.001 -0.651 -0.051 0.001 0.157 0.017 0.031 -0.021 -0.020 -0.052 -0.702 0.006 0.017 0.171 total augmentation occupancy for first ion, spin component: 2 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ----------------------------------------