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 19:47:33 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 = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004 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 0.022 0.462 0.075- 3 2.33 12 2.38 22 2.39 18 2.41 2 0.012 0.544 0.432- 43 1.67 23 2.34 4 2.34 11 2.38 3 0.274 0.464 0.194- 1 2.33 10 2.33 4 2.37 20 2.38 4 0.266 0.543 0.312- 44 1.70 2 2.34 21 2.35 3 2.37 5 0.005 0.238 0.432- 49 1.72 25 2.29 6 2.29 16 2.33 6 0.255 0.238 0.317- 50 1.72 24 2.29 5 2.29 8 2.33 7 0.005 0.311 0.062- 8 2.34 27 2.34 18 2.37 8 0.255 0.311 0.186- 6 2.33 7 2.34 26 2.34 10 2.37 9 0.005 0.388 0.436- 10 2.34 29 2.34 11 2.36 16 2.37 10 0.255 0.388 0.312- 3 2.33 9 2.34 28 2.34 8 2.37 11 0.014 0.466 0.555- 32 2.34 9 2.36 2 2.38 13 2.38 12 0.020 0.541 0.955- 45 1.69 14 2.31 33 2.37 1 2.38 13 0.258 0.469 0.690- 30 2.38 11 2.38 19 2.46 14 2.48 14 0.242 0.552 0.813- 41 1.74 12 2.31 31 2.35 13 2.48 15 0.255 0.238 0.817- 51 1.64 34 2.29 17 2.33 16 0.005 0.311 0.562- 5 2.33 17 2.34 36 2.34 9 2.37 17 0.255 0.311 0.686- 15 2.33 16 2.34 19 2.37 18 0.005 0.388 0.936- 19 2.34 38 2.34 7 2.37 1 2.41 19 0.255 0.388 0.812- 18 2.34 37 2.34 17 2.37 13 2.46 20 0.513 0.468 0.053- 48 2.02 3 2.38 22 2.39 37 2.40 31 2.51 21 0.519 0.545 0.434- 42 1.69 23 2.34 4 2.35 30 2.40 22 0.756 0.463 0.191- 29 2.32 23 2.33 1 2.39 20 2.39 23 0.765 0.541 0.306- 46 1.70 22 2.33 2 2.34 21 2.34 24 0.505 0.238 0.432- 6 2.29 25 2.29 25 0.755 0.238 0.317- 52 1.69 24 2.29 5 2.29 27 2.33 26 0.505 0.311 0.062- 34 2.33 27 2.34 8 2.34 37 2.37 27 0.755 0.311 0.186- 25 2.33 7 2.34 26 2.34 29 2.37 28 0.505 0.388 0.436- 10 2.34 29 2.34 30 2.40 29 0.755 0.388 0.312- 22 2.32 9 2.34 28 2.34 27 2.37 30 0.507 0.466 0.559- 32 2.35 13 2.38 28 2.40 21 2.40 31 0.491 0.554 0.939- 47 1.68 14 2.35 33 2.38 20 2.51 32 0.763 0.465 0.679- 11 2.34 30 2.35 33 2.42 38 2.44 33 0.757 0.530 0.841- 48 1.75 12 2.37 31 2.38 32 2.42 34 0.505 0.238 0.932- 53 1.70 35 2.29 15 2.29 26 2.33 35 0.755 0.238 0.817- 54 1.67 34 2.29 36 2.33 36 0.755 0.311 0.686- 35 2.33 16 2.34 38 2.37 37 0.505 0.388 0.936- 19 2.34 38 2.34 26 2.37 20 2.40 38 0.755 0.388 0.812- 18 2.34 37 2.34 36 2.37 32 2.44 39 0.104 0.669 0.788- 41 1.65 55 2.03 59 2.03 57 2.04 40 0.510 0.664 0.483- 42 1.65 75 1.70 58 2.04 56 2.05 41 0.182 0.611 0.742- 39 1.65 14 1.74 42 0.536 0.601 0.518- 40 1.65 21 1.69 43 0.991 0.596 0.524- 60 0.98 2 1.67 44 0.277 0.595 0.212- 61 1.02 4 1.70 45 0.031 0.593 0.052- 62 1.02 12 1.69 46 0.773 0.591 0.203- 63 1.00 23 1.70 47 0.514 0.605 0.037- 64 1.01 31 1.68 48 0.711 0.475 0.931- 65 1.00 33 1.75 20 2.02 49 0.989 0.185 0.529- 68 0.97 5 1.72 50 0.250 0.184 0.220- 69 0.98 6 1.72 51 0.185 0.178 0.789- 70 0.99 15 1.64 52 0.783 0.184 0.229- 71 0.99 25 1.69 53 0.515 0.186 0.029- 72 0.99 34 1.70 54 0.823 0.182 0.752- 73 1.00 35 1.67 55 0.257 0.701 0.921- 39 2.03 56 0.703 0.690 0.367- 40 2.05 57 0.854 0.662 0.853- 39 2.04 58 0.531 0.705 0.644- 40 2.04 59 0.081 0.720 0.645- 39 2.03 60 0.074 0.600 0.592- 43 0.98 61 0.176 0.596 0.151- 44 1.02 62 0.926 0.595 0.110- 45 1.02 63 0.671 0.597 0.146- 46 1.00 64 0.421 0.606 0.103- 47 1.01 65 0.816 0.452 0.949- 48 1.00 66 0.203 0.674 0.463- 75 1.03 67 0.295 0.662 0.325- 75 1.03 68 0.001 0.150 0.490- 49 0.97 69 0.133 0.174 0.194- 50 0.98 70 0.059 0.173 0.773- 51 0.99 71 0.700 0.180 0.159- 52 0.99 72 0.415 0.182 0.086- 53 0.99 73 0.860 0.184 0.664- 54 1.00 74 0.277 0.768 0.341- 75 0.317 0.676 0.413- 67 1.03 66 1.03 40 1.70 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) 0.022141740 0.461972770 0.074866460 0.012258930 0.543637450 0.431962110 0.274475370 0.464438230 0.194066900 0.266316820 0.543178750 0.311560020 0.004536030 0.238335530 0.431643580 0.254536030 0.238335530 0.316658180 0.004536030 0.311252890 0.062260720 0.254536030 0.311252890 0.186041040 0.004536030 0.387757020 0.435873170 0.254536030 0.387757020 0.312428590 0.013621480 0.465857030 0.554664170 0.019573890 0.540802460 0.954765440 0.258090780 0.469490610 0.689964180 0.242261190 0.552126150 0.813005120 0.254536030 0.238335530 0.816658180 0.004536030 0.311252890 0.562260720 0.254536030 0.311252890 0.686041040 0.004536030 0.387757020 0.935873170 0.254536030 0.387757020 0.812428590 0.512567970 0.468015130 0.052892520 0.519174100 0.544657350 0.434495070 0.756446010 0.463242530 0.190574880 0.764772770 0.540640430 0.305915930 0.504536030 0.238335530 0.431643580 0.754536030 0.238335530 0.316658180 0.504536030 0.311252890 0.062260720 0.754536030 0.311252890 0.186041040 0.504536030 0.387757020 0.435873170 0.754536030 0.387757020 0.312428590 0.507439860 0.466356940 0.559352880 0.490895750 0.553941580 0.939254830 0.763244710 0.465111460 0.678509300 0.757202170 0.530436490 0.841256340 0.504536030 0.238335530 0.931643580 0.754536030 0.238335530 0.816658180 0.754536030 0.311252890 0.686041040 0.504536030 0.387757020 0.935873170 0.754536030 0.387757020 0.812428590 0.103959470 0.668708430 0.788333330 0.509629690 0.663581910 0.483318120 0.182362310 0.611187410 0.742017450 0.536270000 0.600593380 0.518458380 0.990585750 0.596058570 0.524146200 0.277188750 0.595202280 0.212186120 0.030932230 0.592561960 0.052254790 0.772890610 0.590897000 0.202502970 0.514269790 0.604793870 0.037288190 0.711417960 0.475027370 0.931492700 0.989223310 0.184683620 0.528931660 0.250162080 0.184476690 0.219752090 0.185243950 0.178381040 0.789161260 0.782626310 0.183642790 0.228847790 0.515316570 0.185861270 0.029101460 0.823014860 0.182106290 0.752264230 0.257345250 0.700810940 0.921283290 0.702548780 0.689647410 0.367178560 0.854203350 0.662301130 0.852718420 0.530924350 0.704759620 0.644474830 0.081478650 0.720067330 0.644909080 0.074004090 0.599780220 0.592481600 0.175980000 0.596206860 0.150888180 0.926015800 0.595417570 0.110171090 0.671265860 0.597144340 0.146000440 0.420525410 0.606012430 0.102887700 0.815953070 0.452495420 0.949334310 0.202576500 0.674442730 0.462557940 0.295398270 0.662392420 0.325105080 0.000581830 0.150204340 0.489980150 0.132530000 0.174285830 0.193842420 0.059086530 0.173297380 0.773458560 0.700091890 0.179516740 0.159385500 0.414954260 0.181929960 0.086109800 0.860193350 0.183990060 0.663733220 0.277119060 0.767952000 0.340510630 0.316536020 0.676270980 0.412720960 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 75 75 ---------------------------------------------------------------------------------------- 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= 189 number of dos NEDOS = 301 number of ions NIONS = 75 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 5 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 = 299.0000 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. = 28.04 189.25 Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019 Thomas-Fermi vector in A = 1.971004 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 39 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) 0.02214174 0.46197277 0.07486646 0.01225893 0.54363745 0.43196211 0.27447537 0.46443823 0.19406690 0.26631682 0.54317875 0.31156002 0.00453603 0.23833553 0.43164358 0.25453603 0.23833553 0.31665818 0.00453603 0.31125289 0.06226072 0.25453603 0.31125289 0.18604104 0.00453603 0.38775702 0.43587317 0.25453603 0.38775702 0.31242859 0.01362148 0.46585703 0.55466417 0.01957389 0.54080246 0.95476544 0.25809078 0.46949061 0.68996418 0.24226119 0.55212615 0.81300512 0.25453603 0.23833553 0.81665818 0.00453603 0.31125289 0.56226072 0.25453603 0.31125289 0.68604104 0.00453603 0.38775702 0.93587317 0.25453603 0.38775702 0.81242859 0.51256797 0.46801513 0.05289252 0.51917410 0.54465735 0.43449507 0.75644601 0.46324253 0.19057488 0.76477277 0.54064043 0.30591593 0.50453603 0.23833553 0.43164358 0.75453603 0.23833553 0.31665818 0.50453603 0.31125289 0.06226072 0.75453603 0.31125289 0.18604104 0.50453603 0.38775702 0.43587317 0.75453603 0.38775702 0.31242859 0.50743986 0.46635694 0.55935288 0.49089575 0.55394158 0.93925483 0.76324471 0.46511146 0.67850930 0.75720217 0.53043649 0.84125634 0.50453603 0.23833553 0.93164358 0.75453603 0.23833553 0.81665818 0.75453603 0.31125289 0.68604104 0.50453603 0.38775702 0.93587317 0.75453603 0.38775702 0.81242859 0.10395947 0.66870843 0.78833333 0.50962969 0.66358191 0.48331812 0.18236231 0.61118741 0.74201745 0.53627000 0.60059338 0.51845838 0.99058575 0.59605857 0.52414620 0.27718875 0.59520228 0.21218612 0.03093223 0.59256196 0.05225479 0.77289061 0.59089700 0.20250297 0.51426979 0.60479387 0.03728819 0.71141796 0.47502737 0.93149270 0.98922331 0.18468362 0.52893166 0.25016208 0.18447669 0.21975209 0.18524395 0.17838104 0.78916126 0.78262631 0.18364279 0.22884779 0.51531657 0.18586127 0.02910146 0.82301486 0.18210629 0.75226423 0.25734525 0.70081094 0.92128329 0.70254878 0.68964741 0.36717856 0.85420335 0.66230113 0.85271842 0.53092435 0.70475962 0.64447483 0.08147865 0.72006733 0.64490908 0.07400409 0.59978022 0.59248160 0.17598000 0.59620686 0.15088818 0.92601580 0.59541757 0.11017109 0.67126586 0.59714434 0.14600044 0.42052541 0.60601243 0.10288770 0.81595307 0.45249542 0.94933431 0.20257650 0.67444273 0.46255794 0.29539827 0.66239242 0.32510508 0.00058183 0.15020434 0.48998015 0.13253000 0.17428583 0.19384242 0.05908653 0.17329738 0.77345856 0.70009189 0.17951674 0.15938550 0.41495426 0.18192996 0.08610980 0.86019335 0.18399006 0.66373322 0.27711906 0.76795200 0.34051063 0.31653602 0.67627098 0.41272096 position of ions in cartesian coordinates (Angst): 0.16967437 11.70001477 0.81134729 0.09394141 13.76827079 4.68128570 2.10333221 11.76245550 2.10315345 2.04081242 13.75665366 3.37645694 0.03476005 6.03613330 4.67783370 1.95053505 6.03613330 3.43170703 0.03476005 7.88285294 0.67473561 1.95053505 7.88285294 2.01617512 0.03476005 9.82041184 4.72367087 1.95053505 9.82041184 3.38586986 0.10438276 11.79838831 6.01103982 0.14999668 13.69647126 10.34704131 1.97777546 11.89041309 7.47732121 1.85647173 13.98325730 8.81074787 1.95053505 6.03613330 8.85033703 0.03476005 7.88285294 6.09336561 1.95053505 7.88285294 7.43480512 0.03476005 9.82041184 10.14230087 1.95053505 9.82041184 8.80449986 3.92785961 11.85304479 0.57320999 3.97848305 13.79410098 4.70873604 5.79672142 11.73217296 2.06530952 5.86053021 13.69236766 3.31529047 3.86631005 6.03613330 4.67783370 5.78208505 6.03613330 3.43170703 3.86631005 7.88285294 0.67473561 5.78208505 7.88285294 2.01617512 3.86631005 9.82041184 4.72367087 5.78208505 9.82041184 3.38586986 3.88856239 11.81104913 6.06185259 3.76178322 14.02923524 10.17894880 5.84882054 11.77950586 7.35318170 5.80251595 13.43394063 9.11691368 3.86631005 6.03613330 10.09646370 5.78208505 6.03613330 8.85033703 5.78208505 7.88285294 7.43480512 3.86631005 9.82041184 10.14230087 5.78208505 9.82041184 8.80449986 0.79665181 16.93584344 8.54337326 3.90534328 16.80600817 5.23784413 1.39746062 15.47905458 8.04143603 4.10949064 15.21074806 5.61866826 7.59095766 15.09589856 5.68030865 2.12412511 15.07421198 2.29951615 0.23703677 15.00734271 0.56629875 5.92273803 14.96517560 2.19457734 3.94090083 15.31713051 0.40410181 5.45166697 12.03063818 10.09482858 7.58051715 4.67733430 5.73216992 1.91701704 4.67209355 2.38151053 1.41954291 4.51771390 8.55234576 5.99734368 4.65097403 2.48008300 3.94892241 4.70715970 0.31538009 6.30684517 4.61206032 8.15248305 1.97206239 17.74887803 9.98418655 5.38370156 17.46614824 3.97920952 6.54584569 16.77357088 9.24113122 4.06852639 17.84888309 6.98434130 0.62437904 18.23656921 6.98904738 0.56710074 15.19015381 6.42087714 1.34855234 15.09965418 1.63521444 7.09615168 15.07966446 1.19395275 5.14397741 15.12339698 1.58224473 3.22252827 15.34799200 1.11502076 6.25272997 11.45998951 10.28818274 1.55236398 17.08107147 5.01286066 2.26366648 16.77588291 3.52324828 0.00445862 3.80410516 5.31004228 1.01559064 4.41399779 2.10072070 0.45278599 4.38896411 8.38217151 5.36487416 4.54647686 1.72730210 3.17983599 4.60759455 0.93319429 6.59174766 4.65976906 7.19304948 2.12359107 19.44930594 3.69020223 2.42564717 17.12737409 4.47276435 -------------------------------------------------------------------------------------------------------- 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 477787. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8419. kBytes fftplans : 26165. kBytes grid : 99554. kBytes one-center: 460. kBytes wavefun : 313189. 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 299.0000000 magnetization 0.4450000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2356 Maximum index for augmentation-charges 1516 (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 : 3150 total energy-change (2. order) : 0.1799796E+04 (-0.1021137E+05) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35161.29490758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.18285077 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = 0.01309292 eigenvalues EBANDS = -367.04569502 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1799.79638257 eV energy without entropy = 1799.78328966 energy(sigma->0) = 1799.79201827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4005 total energy-change (2. order) :-0.1915949E+04 (-0.1836987E+04) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35161.29490758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.18285077 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.03099717 eigenvalues EBANDS = -2282.95063292 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.15264542 eV energy without entropy = -116.12164825 energy(sigma->0) = -116.14231303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3447 total energy-change (2. order) :-0.2901578E+03 (-0.2863190E+03) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35161.29490758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.18285077 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.02460861 eigenvalues EBANDS = -2573.11481165 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.31043559 eV energy without entropy = -406.28582698 energy(sigma->0) = -406.30223272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3717 total energy-change (2. order) :-0.1306789E+02 (-0.1301321E+02) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35161.29490758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.18285077 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.02467346 eigenvalues EBANDS = -2586.18264163 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.37833042 eV energy without entropy = -419.35365696 energy(sigma->0) = -419.37010594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3960 total energy-change (2. order) :-0.4846994E+00 (-0.4844650E+00) number of electron 299.0000195 magnetization 0.5168823 augmentation part -2.3364838 magnetization -0.6935094 Broyden mixing: rms(total) = 0.40738E+01 rms(broyden)= 0.40713E+01 rms(prec ) = 0.42218E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35161.29490758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.18285077 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.02478065 eigenvalues EBANDS = -2586.66723382 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.86302980 eV energy without entropy = -419.83824915 energy(sigma->0) = -419.85476958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3780 total energy-change (2. order) : 0.3001262E+02 (-0.1249144E+02) number of electron 299.0000175 magnetization 0.6037960 augmentation part -3.9035909 magnetization -0.7712960 Broyden mixing: rms(total) = 0.24138E+01 rms(broyden)= 0.24131E+01 rms(prec ) = 0.24396E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 1.0616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35506.34038584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 199.22727582 PAW double counting = 16581.43775316 -15911.13373700 entropy T*S EENTRO = -0.01031591 eigenvalues EBANDS = -2231.31472768 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.85040661 eV energy without entropy = -389.84009070 energy(sigma->0) = -389.84696798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.3297443E+01 (-0.1827107E+01) number of electron 299.0000176 magnetization 0.7074353 augmentation part -4.4707976 magnetization -0.7666246 Broyden mixing: rms(total) = 0.11200E+01 rms(broyden)= 0.11198E+01 rms(prec ) = 0.11426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 1.1746 1.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35576.07341601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 202.00704275 PAW double counting = 24005.29497570 -23336.26936735 entropy T*S EENTRO = -0.01874555 eigenvalues EBANDS = -2166.37206954 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.14784918 eV energy without entropy = -393.12910362 energy(sigma->0) = -393.14160066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3870 total energy-change (2. order) : 0.5309481E+00 (-0.2653552E+00) number of electron 299.0000178 magnetization 0.8520981 augmentation part -4.2673063 magnetization -0.6840169 Broyden mixing: rms(total) = 0.52304E+00 rms(broyden)= 0.52299E+00 rms(prec ) = 0.53437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.1125 1.0204 1.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35599.10954299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 203.65185690 PAW double counting = 27081.49097545 -26412.57098835 entropy T*S EENTRO = -0.02340005 eigenvalues EBANDS = -2144.33953284 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.61690105 eV energy without entropy = -392.59350100 energy(sigma->0) = -392.60910103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3519 total energy-change (2. order) :-0.3315986E+00 (-0.1049365E+00) number of electron 299.0000177 magnetization 0.9347559 augmentation part -4.1877281 magnetization -0.7751843 Broyden mixing: rms(total) = 0.15289E+00 rms(broyden)= 0.15287E+00 rms(prec ) = 0.16583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 2.4889 1.0499 1.0499 0.7329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35648.96924528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 206.87764507 PAW double counting = 29404.25467107 -28736.04676758 entropy T*S EENTRO = -0.01575877 eigenvalues EBANDS = -2097.33277498 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.94849962 eV energy without entropy = -392.93274085 energy(sigma->0) = -392.94324670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3501 total energy-change (2. order) :-0.3080547E+00 (-0.5946769E-01) number of electron 299.0000177 magnetization 0.9895580 augmentation part -4.2160276 magnetization -0.6350292 Broyden mixing: rms(total) = 0.89050E-01 rms(broyden)= 0.89028E-01 rms(prec ) = 0.97966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 2.5334 1.0726 1.0726 0.8568 0.6163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35668.46237470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.40865216 PAW double counting = 29864.19111551 -29196.01773540 entropy T*S EENTRO = -0.02274661 eigenvalues EBANDS = -2078.63719615 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.25655436 eV energy without entropy = -393.23380775 energy(sigma->0) = -393.24897215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3555 total energy-change (2. order) :-0.8015939E-01 (-0.1031729E-01) number of electron 299.0000177 magnetization 1.0629482 augmentation part -4.2292110 magnetization -0.6244784 Broyden mixing: rms(total) = 0.60094E-01 rms(broyden)= 0.60080E-01 rms(prec ) = 0.63530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 2.5706 1.2764 0.9362 0.9362 0.8695 0.5993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35670.73879364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.46467648 PAW double counting = 29864.49278129 -29196.30666837 entropy T*S EENTRO = -0.01677158 eigenvalues EBANDS = -2076.51566876 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.33671374 eV energy without entropy = -393.31994216 energy(sigma->0) = -393.33112321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3573 total energy-change (2. order) :-0.6616601E-01 (-0.1034684E-01) number of electron 299.0000178 magnetization 1.1493346 augmentation part -4.2282652 magnetization -0.5600293 Broyden mixing: rms(total) = 0.37726E-01 rms(broyden)= 0.37715E-01 rms(prec ) = 0.40390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 2.5776 1.8410 0.9770 0.9770 0.8540 0.8540 0.5466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35674.71688654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.44089172 PAW double counting = 29803.54275162 -29135.30000661 entropy T*S EENTRO = -0.01622230 eigenvalues EBANDS = -2072.63713848 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.40287975 eV energy without entropy = -393.38665745 energy(sigma->0) = -393.39747231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3636 total energy-change (2. order) :-0.4673922E-01 (-0.2344168E-02) number of electron 299.0000178 magnetization 1.2269433 augmentation part -4.2216515 magnetization -0.5098054 Broyden mixing: rms(total) = 0.21359E-01 rms(broyden)= 0.21350E-01 rms(prec ) = 0.23722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 2.6158 2.2408 0.9754 0.9754 0.9702 0.9702 0.6774 0.5575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35678.37159446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.42657638 PAW double counting = 29725.71191141 -29057.42421702 entropy T*S EENTRO = -0.01447477 eigenvalues EBANDS = -2069.06155135 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.44961897 eV energy without entropy = -393.43514419 energy(sigma->0) = -393.44479404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3798 total energy-change (2. order) :-0.3381607E-01 (-0.8674545E-03) number of electron 299.0000177 magnetization 1.2917595 augmentation part -4.2190334 magnetization -0.4707967 Broyden mixing: rms(total) = 0.15650E-01 rms(broyden)= 0.15644E-01 rms(prec ) = 0.17380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 2.5556 2.5556 0.9844 0.9844 1.0448 1.0448 0.7035 0.6762 0.5537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35681.44822350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.43939632 PAW double counting = 29694.86542915 -29026.55990152 entropy T*S EENTRO = -0.01283196 eigenvalues EBANDS = -2066.05103436 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.48343504 eV energy without entropy = -393.47060308 energy(sigma->0) = -393.47915772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3510 total energy-change (2. order) :-0.2405836E-01 (-0.3451168E-03) number of electron 299.0000178 magnetization 1.3766781 augmentation part -4.2190182 magnetization -0.4101849 Broyden mixing: rms(total) = 0.13272E-01 rms(broyden)= 0.13270E-01 rms(prec ) = 0.14626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2695 2.7060 2.7060 1.5121 0.9341 0.9341 0.9737 0.9737 0.7618 0.5467 0.6471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35683.35569399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.43746841 PAW double counting = 29680.88615426 -29012.57618596 entropy T*S EENTRO = -0.01134557 eigenvalues EBANDS = -2064.17162138 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.50749339 eV energy without entropy = -393.49614782 energy(sigma->0) = -393.50371154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3339 total energy-change (2. order) :-0.2979908E-01 (-0.4185441E-03) number of electron 299.0000178 magnetization 1.4980353 augmentation part -4.2190146 magnetization -0.3160022 Broyden mixing: rms(total) = 0.11066E-01 rms(broyden)= 0.11065E-01 rms(prec ) = 0.11919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 3.5717 2.4830 2.1089 0.9476 0.9476 0.9633 0.9633 0.9283 0.8704 0.5512 0.6006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35685.67136894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.44222130 PAW double counting = 29679.67716705 -29011.36756597 entropy T*S EENTRO = -0.00967906 eigenvalues EBANDS = -2061.89179769 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.53729248 eV energy without entropy = -393.52761342 energy(sigma->0) = -393.53406612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3321 total energy-change (2. order) :-0.4082400E-01 (-0.5764081E-03) number of electron 299.0000178 magnetization 1.6091692 augmentation part -4.2185474 magnetization -0.2413206 Broyden mixing: rms(total) = 0.91543E-02 rms(broyden)= 0.91529E-02 rms(prec ) = 0.95448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 4.9801 2.3982 2.3982 1.3854 0.9982 0.9982 0.9015 0.9015 0.7692 0.7692 0.6230 0.5447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35688.36696298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.43923616 PAW double counting = 29685.87281870 -29017.56439346 entropy T*S EENTRO = -0.00716452 eigenvalues EBANDS = -2059.23538121 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.57811648 eV energy without entropy = -393.57095195 energy(sigma->0) = -393.57572830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3465 total energy-change (2. order) :-0.2961675E-01 (-0.3485648E-03) number of electron 299.0000178 magnetization 1.7039755 augmentation part -4.2181792 magnetization -0.1742716 Broyden mixing: rms(total) = 0.72508E-02 rms(broyden)= 0.72498E-02 rms(prec ) = 0.74320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5730 6.3932 2.4696 2.4696 1.5886 0.9442 0.9442 1.0167 1.0167 0.8764 0.8764 0.5484 0.6865 0.6185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35690.14961074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.42403516 PAW double counting = 29688.33889785 -29020.03055058 entropy T*S EENTRO = -0.00509887 eigenvalues EBANDS = -2057.46913688 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.60773323 eV energy without entropy = -393.60263436 energy(sigma->0) = -393.60603360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3528 total energy-change (2. order) :-0.1876014E-01 (-0.2150247E-03) number of electron 299.0000178 magnetization 1.7686829 augmentation part -4.2186127 magnetization -0.1278783 Broyden mixing: rms(total) = 0.61852E-02 rms(broyden)= 0.61839E-02 rms(prec ) = 0.63379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6353 7.4208 2.6325 2.6325 1.6934 1.2401 0.9752 0.9752 0.8854 0.8854 0.9179 0.8055 0.5461 0.6627 0.6211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35691.21098915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.41516601 PAW double counting = 29693.61979612 -29025.31343922 entropy T*S EENTRO = -0.00366305 eigenvalues EBANDS = -2056.41709493 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.62649337 eV energy without entropy = -393.62283032 energy(sigma->0) = -393.62527235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3564 total energy-change (2. order) :-0.1229920E-01 (-0.8627833E-04) number of electron 299.0000178 magnetization 1.8129173 augmentation part -4.2187176 magnetization -0.0937283 Broyden mixing: rms(total) = 0.52599E-02 rms(broyden)= 0.52592E-02 rms(prec ) = 0.54105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6682 8.1671 2.7085 2.7085 2.0365 0.9251 0.9251 1.0498 1.0498 1.0660 0.9422 0.8238 0.8238 0.5472 0.6244 0.6244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35691.49441227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.40248670 PAW double counting = 29696.49584902 -29028.19043506 entropy T*S EENTRO = -0.00286519 eigenvalues EBANDS = -2056.13314661 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.63879257 eV energy without entropy = -393.63592738 energy(sigma->0) = -393.63783751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3618 total energy-change (2. order) :-0.6846155E-02 (-0.4156473E-04) number of electron 299.0000178 magnetization 1.8474527 augmentation part -4.2180575 magnetization -0.0644520 Broyden mixing: rms(total) = 0.39234E-02 rms(broyden)= 0.39226E-02 rms(prec ) = 0.40624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6998 9.0008 2.6894 2.6894 2.4473 1.2270 0.9832 0.9832 1.0134 1.0134 0.8897 0.8897 0.7862 0.7862 0.5479 0.6251 0.6251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35691.53394594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.38916120 PAW double counting = 29692.72062736 -29024.41350116 entropy T*S EENTRO = -0.00250144 eigenvalues EBANDS = -2056.08920959 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.64563873 eV energy without entropy = -393.64313728 energy(sigma->0) = -393.64480491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3591 total energy-change (2. order) :-0.4129312E-02 (-0.2533357E-04) number of electron 299.0000178 magnetization 1.8755520 augmentation part -4.2175283 magnetization -0.0394555 Broyden mixing: rms(total) = 0.31025E-02 rms(broyden)= 0.31018E-02 rms(prec ) = 0.32201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7432 9.6606 3.4256 2.5143 2.5143 1.4498 0.9074 0.9074 0.9912 0.9912 0.9997 0.9997 0.8679 0.8679 0.7493 0.5477 0.6203 0.6203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35691.44276700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.38201942 PAW double counting = 29690.76154347 -29022.45338597 entropy T*S EENTRO = -0.00227797 eigenvalues EBANDS = -2056.17863083 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.64976804 eV energy without entropy = -393.64749007 energy(sigma->0) = -393.64900872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3411 total energy-change (2. order) :-0.2722116E-02 (-0.1600485E-04) number of electron 299.0000178 magnetization 1.8951730 augmentation part -4.2177025 magnetization -0.0217462 Broyden mixing: rms(total) = 0.24671E-02 rms(broyden)= 0.24667E-02 rms(prec ) = 0.25868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7784 10.4369 3.8284 2.4633 2.4633 1.6310 0.9851 0.9851 1.1098 1.0387 1.0387 0.8912 0.8912 0.8681 0.8681 0.7318 0.5474 0.6170 0.6170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 23680.07810695 -Hartree energ DENC = -35691.23213702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.37710561 PAW double counting = 29692.21219518 -29023.90446611 entropy T*S EENTRO = -0.00212571 eigenvalues EBANDS = -2056.38679295 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.65249015 eV energy without entropy = -393.65036445 energy(sigma->0) = -393.65178159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) ---------------------------------------