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 2024.09.19 17:39:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 1 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 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 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 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 POTCAR: PAW_PBE F 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 = 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 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 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 H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 24 2.38 19 2.38 3 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.64 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.35 5 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.38 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.332 0.658 0.531- 76 1.60 78 1.64 43 1.66 74 1.66 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.812- 33 2.36 14 2.36 13 2.36 20 2.38 16 0.850 0.538 0.948- 55 1.68 7 2.36 37 2.36 17 2.37 17 0.102 0.543 0.823- 48 1.60 36 2.35 16 2.37 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.466 0.694- 18 2.38 15 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.37 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 31 2.38 1 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.67 6 2.35 27 2.35 38 2.36 27 0.606 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.37 28 0.350 0.458 0.066- 36 2.34 33 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.35 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.35 33 2.36 13 2.36 40 2.37 36 0.348 0.537 0.952- 47 1.67 28 2.34 37 2.35 17 2.35 37 0.596 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 26 2.36 23 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.37 41 2.37 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.595 0.659 0.743- 77 1.60 75 1.60 56 1.64 74 1.67 43 0.356 0.593 0.523- 11 1.66 26 1.67 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.67 48 0.134 0.598 0.755- 63 1.03 17 1.60 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.854 0.593 0.527- 66 0.99 5 1.64 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.68 56 0.596 0.594 0.744- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.028 0.622 0.735- 48 1.03 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.941 0.622 0.519- 51 0.99 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.437 0.726 0.652- 74 1.07 74 0.451 0.684 0.644- 73 1.07 11 1.66 42 1.67 75 0.795 0.675 0.720- 42 1.60 76 0.361 0.680 0.395- 11 1.60 77 0.562 0.680 0.880- 42 1.60 78 0.122 0.668 0.547- 11 1.64 79 0.455 0.782 0.640- 80 0.581 0.768 0.510- 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 . 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) 0.848390990 0.307095420 0.062960950 0.849003950 0.385146250 0.444981640 0.098393350 0.307015560 0.192976630 0.098728340 0.383220970 0.317723650 0.855682670 0.541260750 0.436992320 0.103905070 0.537745110 0.307737280 0.850469780 0.459028930 0.064212760 0.845152650 0.229376830 0.442227470 0.100060070 0.458665320 0.193577380 0.095003900 0.228598320 0.313839490 0.331765680 0.657626370 0.531027170 0.848862280 0.307699840 0.564525680 0.849077560 0.383650950 0.939283450 0.098986090 0.308240300 0.693859970 0.099638010 0.386637180 0.812177510 0.850000140 0.537851400 0.948339510 0.102363870 0.542887930 0.822712380 0.850211440 0.464095940 0.562884630 0.845102260 0.228549610 0.942774410 0.099136750 0.465694970 0.693742440 0.095238210 0.229376280 0.814847460 0.348446850 0.307094910 0.062986660 0.348681450 0.385612450 0.445110660 0.598393680 0.307029850 0.192907480 0.598942090 0.383216790 0.317784650 0.354702330 0.539380550 0.432763770 0.606163170 0.538413240 0.308350470 0.350177290 0.458491830 0.066008040 0.345141350 0.229195980 0.442065570 0.600944600 0.459037500 0.194208690 0.595167370 0.228723940 0.313904270 0.348738250 0.307786000 0.564120200 0.349502900 0.383712580 0.939720610 0.598655020 0.307988700 0.693697510 0.598972380 0.385962960 0.812000930 0.348245660 0.536689360 0.951610160 0.596378220 0.539213190 0.824968010 0.348853720 0.464485020 0.562883690 0.345230820 0.228501880 0.942815730 0.599406310 0.464313740 0.692260640 0.595201880 0.229300600 0.814697100 0.595211370 0.658824860 0.743121060 0.355632520 0.592679830 0.522992370 0.111219890 0.589731250 0.211868960 0.334144100 0.177857840 0.541086160 0.083802580 0.176860100 0.215993780 0.362828130 0.588599860 0.046753430 0.133640300 0.598242600 0.754507620 0.333940940 0.176910990 0.041044130 0.084145480 0.178524490 0.714477170 0.853912700 0.593441850 0.526751190 0.614008370 0.590182850 0.211981310 0.833943060 0.178104800 0.541345390 0.584119790 0.177037660 0.215956720 0.861299680 0.589631690 0.044873470 0.595654360 0.594129590 0.743743840 0.834052450 0.176952380 0.040950460 0.584045840 0.178321210 0.714735400 0.011764520 0.593243790 0.151274980 0.933192340 0.174800400 0.601490930 0.182797200 0.173383720 0.155846130 0.262915060 0.593670200 0.105892240 0.027652460 0.621986780 0.735474920 0.933007260 0.173483380 0.101150750 0.183575130 0.175040690 0.654490420 0.941077870 0.622002430 0.519400850 0.513295860 0.593856880 0.152630810 0.433329880 0.174481710 0.601254600 0.683055220 0.173568850 0.155767990 0.761837790 0.594264510 0.105007190 0.432916110 0.173491060 0.101222750 0.683358270 0.174936560 0.654647150 0.437182070 0.725690890 0.652382330 0.451244560 0.683801920 0.643758340 0.794591700 0.675163240 0.720240580 0.361487900 0.679922110 0.394706160 0.561946210 0.679864690 0.879981950 0.122447310 0.668218670 0.547304630 0.455426870 0.782203620 0.639821930 0.581221070 0.767709060 0.510052200 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 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- 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= 204 number of dos NEDOS = 301 number of ions NIONS = 80 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 = 42 16 15 1 6 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 = 1 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 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 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 non-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 41 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) 0.84839099 0.30709542 0.06296095 0.84900395 0.38514625 0.44498164 0.09839335 0.30701556 0.19297663 0.09872834 0.38322097 0.31772365 0.85568267 0.54126075 0.43699232 0.10390507 0.53774511 0.30773728 0.85046978 0.45902893 0.06421276 0.84515265 0.22937683 0.44222747 0.10006007 0.45866532 0.19357738 0.09500390 0.22859832 0.31383949 0.33176568 0.65762637 0.53102717 0.84886228 0.30769984 0.56452568 0.84907756 0.38365095 0.93928345 0.09898609 0.30824030 0.69385997 0.09963801 0.38663718 0.81217751 0.85000014 0.53785140 0.94833951 0.10236387 0.54288793 0.82271238 0.85021144 0.46409594 0.56288463 0.84510226 0.22854961 0.94277441 0.09913675 0.46569497 0.69374244 0.09523821 0.22937628 0.81484746 0.34844685 0.30709491 0.06298666 0.34868145 0.38561245 0.44511066 0.59839368 0.30702985 0.19290748 0.59894209 0.38321679 0.31778465 0.35470233 0.53938055 0.43276377 0.60616317 0.53841324 0.30835047 0.35017729 0.45849183 0.06600804 0.34514135 0.22919598 0.44206557 0.60094460 0.45903750 0.19420869 0.59516737 0.22872394 0.31390427 0.34873825 0.30778600 0.56412020 0.34950290 0.38371258 0.93972061 0.59865502 0.30798870 0.69369751 0.59897238 0.38596296 0.81200093 0.34824566 0.53668936 0.95161016 0.59637822 0.53921319 0.82496801 0.34885372 0.46448502 0.56288369 0.34523082 0.22850188 0.94281573 0.59940631 0.46431374 0.69226064 0.59520188 0.22930060 0.81469710 0.59521137 0.65882486 0.74312106 0.35563252 0.59267983 0.52299237 0.11121989 0.58973125 0.21186896 0.33414410 0.17785784 0.54108616 0.08380258 0.17686010 0.21599378 0.36282813 0.58859986 0.04675343 0.13364030 0.59824260 0.75450762 0.33394094 0.17691099 0.04104413 0.08414548 0.17852449 0.71447717 0.85391270 0.59344185 0.52675119 0.61400837 0.59018285 0.21198131 0.83394306 0.17810480 0.54134539 0.58411979 0.17703766 0.21595672 0.86129968 0.58963169 0.04487347 0.59565436 0.59412959 0.74374384 0.83405245 0.17695238 0.04095046 0.58404584 0.17832121 0.71473540 0.01176452 0.59324379 0.15127498 0.93319234 0.17480040 0.60149093 0.18279720 0.17338372 0.15584613 0.26291506 0.59367020 0.10589224 0.02765246 0.62198678 0.73547492 0.93300726 0.17348338 0.10115075 0.18357513 0.17504069 0.65449042 0.94107787 0.62200243 0.51940085 0.51329586 0.59385688 0.15263081 0.43332988 0.17448171 0.60125460 0.68305522 0.17356885 0.15576799 0.76183779 0.59426451 0.10500719 0.43291611 0.17349106 0.10122275 0.68335827 0.17493656 0.65464715 0.43718207 0.72569089 0.65238233 0.45124456 0.68380192 0.64375834 0.79459170 0.67516324 0.72024058 0.36148790 0.67992211 0.39470616 0.56194621 0.67986469 0.87998195 0.12244731 0.66821867 0.54730463 0.45542687 0.78220362 0.63982193 0.58122107 0.76770906 0.51005220 position of ions in cartesian coordinates (Angst): 6.50130500 7.77756003 0.68232418 6.50600217 9.75429096 4.82238173 0.75399808 7.77553748 2.09133791 0.75656514 9.70553093 3.44325380 6.55718187 13.70807801 4.73579939 0.79623494 13.61904020 3.33502892 6.51723497 11.62545849 0.69589038 6.47648927 5.80924347 4.79253407 0.76677032 11.61624963 2.09784840 0.72802439 5.78952677 3.40116015 2.54235358 16.65517697 5.75487951 6.50491654 7.79286769 6.11791157 6.50656625 9.71642069 10.17925896 0.75854031 7.80655549 7.51954090 0.76353603 9.79205055 8.80177884 6.51363607 13.62173213 10.27740184 0.78442457 13.74928829 8.91594797 6.51525529 11.75378660 6.10012709 6.47610313 5.78829313 10.21709140 0.75969483 11.79428395 7.51826720 0.72981993 5.80922954 8.83071378 2.67018306 7.77754711 0.68260281 2.67198082 9.76609803 4.82377995 4.58555061 7.77589939 2.09058852 4.58975313 9.70542507 3.44391488 2.71811943 13.66045969 4.68997349 4.64508899 13.63596140 3.34167421 2.68344359 11.61185578 0.71534629 2.64485268 5.80466323 4.79077952 4.60509856 11.62567553 2.10469007 4.56082707 5.79270825 3.40186219 2.67241608 7.79504979 6.11351728 2.67827567 9.71798154 10.18399658 4.58755328 7.80018341 7.51778028 4.58998525 9.77497512 8.79986520 2.66864132 13.59230207 10.31284672 4.57010594 13.65622109 8.94039282 2.67330094 11.76364051 6.10011690 2.64553830 5.78708431 10.21753920 4.59331049 11.75930264 7.50220854 4.56109153 5.80731286 8.82908429 4.56116425 16.68553017 8.05339614 2.72524756 15.01032791 5.66780429 0.85228914 14.93565158 2.29607901 2.56057965 4.50446323 5.86389140 0.64218755 4.47919426 2.34078075 2.78038824 14.90699777 0.50667908 1.02409898 15.15121174 8.17679525 2.55902282 4.48048311 0.44480591 0.64481523 4.52134694 7.74297486 6.54361841 15.02962698 5.70853960 4.70520754 14.94708890 2.29729657 6.39058906 4.51071779 5.86670074 4.47616836 4.48369118 2.34037912 6.60022558 14.93313011 0.48630546 4.56455893 15.04704482 8.06014537 6.39142733 4.48153137 0.44379078 4.47560168 4.51619863 7.74577336 0.09015269 15.02461087 1.63940629 7.15114622 4.42702989 6.51851360 1.40079322 4.39115077 1.68894503 2.01474440 15.03541022 1.14758174 0.21190357 15.75256159 7.97053293 7.14972793 4.39367478 1.09619698 1.40675458 4.43311552 7.09288285 7.21157383 15.75295794 5.62888206 3.93343750 15.04013811 1.65409977 3.32065020 4.41895868 6.51595243 5.23432046 4.39583941 1.68809821 5.83803917 15.05046183 1.13799022 3.31747944 4.39386928 1.09697726 5.23664276 4.43047831 7.09458137 3.35016992 18.37899262 7.07003693 3.45793219 17.31810419 6.97657651 6.08903566 17.09931925 7.80543443 2.77011793 17.21984334 4.27753328 4.30625000 17.21838911 9.53659319 0.93832598 16.92343968 5.93128257 3.48998165 19.81024532 6.93391661 4.45395518 19.44315320 5.52756830 -------------------------------------------------------------------------------------------------------- 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 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. 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 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2358 Maximum index for augmentation-charges 4210 (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 : 1696 total energy-change (2. order) : 0.2099422E+04 (-0.1159943E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -36666.74356343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81207928 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00874306 eigenvalues EBANDS = -528.05472961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.42177924 eV energy without entropy = 2099.41303618 energy(sigma->0) = 2099.41886489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239153E+04 (-0.2150295E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -36666.74356343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81207928 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00725309 eigenvalues EBANDS = -2767.20607559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.73105671 eV energy without entropy = -139.73830980 energy(sigma->0) = -139.73347441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3240035E+03 (-0.3183361E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -36666.74356343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81207928 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03342112 eigenvalues EBANDS = -3091.16888369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.73453902 eV energy without entropy = -463.70111790 energy(sigma->0) = -463.72339865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1288083E+02 (-0.1283757E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -36666.74356343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81207928 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03269731 eigenvalues EBANDS = -3104.05043530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.61536683 eV energy without entropy = -476.58266951 energy(sigma->0) = -476.60446772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4281116E+00 (-0.4279010E+00) number of electron 325.9999836 magnetization augmentation part 12.3166655 magnetization Broyden mixing: rms(total) = 0.43317E+01 rms(broyden)= 0.43286E+01 rms(prec ) = 0.45329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -36666.74356343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81207928 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03267022 eigenvalues EBANDS = -3104.47857396 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.04347839 eV energy without entropy = -477.01080817 energy(sigma->0) = -477.03258832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.2366846E+02 (-0.1475090E+02) number of electron 325.9999882 magnetization augmentation part 7.8943822 magnetization Broyden mixing: rms(total) = 0.42427E+01 rms(broyden)= 0.42405E+01 rms(prec ) = 0.46545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5195 0.5195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37058.32338957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.91802226 PAW double counting = 19974.60891760 -19306.12752659 entropy T*S EENTRO = 0.01897745 eigenvalues EBANDS = -2709.66378927 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.37501686 eV energy without entropy = -453.39399431 energy(sigma->0) = -453.38134268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1185015E+00 (-0.8291969E+01) number of electron 325.9999869 magnetization augmentation part 9.5946510 magnetization Broyden mixing: rms(total) = 0.21907E+01 rms(broyden)= 0.21874E+01 rms(prec ) = 0.23255E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7563 1.1590 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37092.73958992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51169624 PAW double counting = 23449.82810407 -22779.47412877 entropy T*S EENTRO = -0.02476085 eigenvalues EBANDS = -2675.78861041 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.49351837 eV energy without entropy = -453.46875752 energy(sigma->0) = -453.48526476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.6421327E+01 (-0.9985220E+00) number of electron 325.9999867 magnetization augmentation part 9.6270969 magnetization Broyden mixing: rms(total) = 0.13649E+01 rms(broyden)= 0.13647E+01 rms(prec ) = 0.14986E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1128 0.3931 0.9534 1.9918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37141.66005456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.33391806 PAW double counting = 29056.27510105 -28386.88002606 entropy T*S EENTRO = -0.01442885 eigenvalues EBANDS = -2624.32047214 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.07219124 eV energy without entropy = -447.05776239 energy(sigma->0) = -447.06738162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1168599E+00 (-0.2363469E+01) number of electron 325.9999835 magnetization augmentation part 8.8316140 magnetization Broyden mixing: rms(total) = 0.12013E+01 rms(broyden)= 0.11903E+01 rms(prec ) = 0.12550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 1.9707 0.9657 0.3848 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37169.35002792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62944866 PAW double counting = 34916.75029675 -34248.41039886 entropy T*S EENTRO = 0.02693843 eigenvalues EBANDS = -2601.79535970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.95533138 eV energy without entropy = -446.98226981 energy(sigma->0) = -446.96431086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.8426617E+00 (-0.3567678E+00) number of electron 325.9999837 magnetization augmentation part 8.7909658 magnetization Broyden mixing: rms(total) = 0.10840E+01 rms(broyden)= 0.10834E+01 rms(prec ) = 0.11410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8484 1.8991 0.9694 0.3925 0.4906 0.4906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37170.07982553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62097506 PAW double counting = 34963.47955670 -34294.91664358 entropy T*S EENTRO = 0.02568991 eigenvalues EBANDS = -2600.43619345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11266963 eV energy without entropy = -446.13835954 energy(sigma->0) = -446.12123293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.7108369E+00 (-0.4012885E-01) number of electron 325.9999838 magnetization augmentation part 8.8444433 magnetization Broyden mixing: rms(total) = 0.94603E+00 rms(broyden)= 0.94575E+00 rms(prec ) = 0.10035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 1.5510 1.2615 1.2615 0.9087 0.4148 0.3894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37168.64844117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30825967 PAW double counting = 34534.47934879 -33865.54305757 entropy T*S EENTRO = 0.00425444 eigenvalues EBANDS = -2601.19596814 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40183271 eV energy without entropy = -445.40608716 energy(sigma->0) = -445.40325086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.4403797E+00 (-0.5951583E+00) number of electron 325.9999869 magnetization augmentation part 9.6608858 magnetization Broyden mixing: rms(total) = 0.11341E+01 rms(broyden)= 0.11222E+01 rms(prec ) = 0.12468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9608 2.2690 0.8518 0.8518 0.9955 0.9955 0.3810 0.3810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37173.21962720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.37949400 PAW double counting = 33359.14273756 -32689.30721679 entropy T*S EENTRO = -0.00550236 eigenvalues EBANDS = -2596.14510951 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96145304 eV energy without entropy = -444.95595069 energy(sigma->0) = -444.95961892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.6797353E+00 (-0.1220020E+00) number of electron 325.9999838 magnetization augmentation part 8.9470460 magnetization Broyden mixing: rms(total) = 0.57438E+00 rms(broyden)= 0.55725E+00 rms(prec ) = 0.60717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8832 2.3566 0.8787 0.8787 0.9085 0.9085 0.4019 0.4019 0.3308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37175.91376788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04824573 PAW double counting = 34702.65569969 -34033.16031720 entropy T*S EENTRO = 0.01435527 eigenvalues EBANDS = -2594.11970457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28171770 eV energy without entropy = -444.29607297 energy(sigma->0) = -444.28650279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2593499E+00 (-0.2631038E-01) number of electron 325.9999845 magnetization augmentation part 9.0514391 magnetization Broyden mixing: rms(total) = 0.24263E+00 rms(broyden)= 0.24255E+00 rms(prec ) = 0.26262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 2.3545 1.2461 1.2461 0.9669 0.5946 0.5946 0.6161 0.3768 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37179.59720453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02383363 PAW double counting = 34652.61622937 -33983.05977542 entropy T*S EENTRO = -0.02904638 eigenvalues EBANDS = -2590.17017575 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02236782 eV energy without entropy = -443.99332144 energy(sigma->0) = -444.01268569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.2081023E-01 (-0.1634296E-01) number of electron 325.9999849 magnetization augmentation part 9.1769745 magnetization Broyden mixing: rms(total) = 0.11045E+00 rms(broyden)= 0.10712E+00 rms(prec ) = 0.11183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0305 2.4714 1.6290 1.6290 0.9724 0.9724 0.6142 0.6142 0.6468 0.3778 0.3778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37182.58955754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99634551 PAW double counting = 34672.76237384 -34003.14268011 entropy T*S EENTRO = -0.04125152 eigenvalues EBANDS = -2587.18055904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00155759 eV energy without entropy = -443.96030607 energy(sigma->0) = -443.98780708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3350629E-01 (-0.3637043E-02) number of electron 325.9999849 magnetization augmentation part 9.1764927 magnetization Broyden mixing: rms(total) = 0.73243E-01 rms(broyden)= 0.72988E-01 rms(prec ) = 0.80681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 2.5086 1.9209 1.2009 1.2009 1.0685 1.0685 0.5932 0.5932 0.6190 0.3772 0.3772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37188.74856844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22075516 PAW double counting = 34880.73651667 -34211.15235010 entropy T*S EENTRO = -0.04483647 eigenvalues EBANDS = -2581.24035196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03506387 eV energy without entropy = -443.99022740 energy(sigma->0) = -444.02011838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2375939E-01 (-0.1148573E-02) number of electron 325.9999854 magnetization augmentation part 9.2712075 magnetization Broyden mixing: rms(total) = 0.28040E+00 rms(broyden)= 0.27925E+00 rms(prec ) = 0.30960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 2.3222 2.3222 1.2032 1.2032 1.1516 1.0121 0.6258 0.6258 0.5380 0.5380 0.3783 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37190.35244558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24684037 PAW double counting = 34879.53415280 -34209.92607346 entropy T*S EENTRO = -0.06810813 eigenvalues EBANDS = -2579.68696052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05882326 eV energy without entropy = -443.99071513 energy(sigma->0) = -444.03612055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.4149269E-01 (-0.8380535E-03) number of electron 325.9999848 magnetization augmentation part 9.1513234 magnetization Broyden mixing: rms(total) = 0.37550E-01 rms(broyden)= 0.27917E-01 rms(prec ) = 0.29475E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 2.4518 1.9775 1.9775 1.2516 1.2516 0.9309 0.9309 0.6333 0.6333 0.5297 0.5297 0.3783 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37190.24071741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30093032 PAW double counting = 34901.88544459 -34232.30047178 entropy T*S EENTRO = -0.03404742 eigenvalues EBANDS = -2579.82224014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.01733058 eV energy without entropy = -443.98328315 energy(sigma->0) = -444.00598144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2105083E-01 (-0.6356717E-03) number of electron 325.9999847 magnetization augmentation part 9.1218354 magnetization Broyden mixing: rms(total) = 0.63836E-01 rms(broyden)= 0.62814E-01 rms(prec ) = 0.69070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0820 2.5742 2.5742 1.3098 1.3098 1.2699 1.1199 1.1199 0.6320 0.6320 0.7775 0.5364 0.5364 0.3783 0.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37190.97290926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34142022 PAW double counting = 34932.73506627 -34263.17256764 entropy T*S EENTRO = -0.02294190 eigenvalues EBANDS = -2579.14022036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03838141 eV energy without entropy = -444.01543951 energy(sigma->0) = -444.03073411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.7612222E-03 (-0.1495109E-03) number of electron 325.9999848 magnetization augmentation part 9.1350545 magnetization Broyden mixing: rms(total) = 0.27423E-01 rms(broyden)= 0.27386E-01 rms(prec ) = 0.30351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 2.7414 2.2141 1.5614 1.5614 1.2364 1.2364 1.0074 0.8355 0.8355 0.6338 0.6338 0.3783 0.3783 0.5359 0.5359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37192.00925813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36255711 PAW double counting = 34931.71113151 -34262.14762175 entropy T*S EENTRO = -0.02858709 eigenvalues EBANDS = -2578.11961309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03762019 eV energy without entropy = -444.00903309 energy(sigma->0) = -444.02809116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1000213E-02 (-0.5328777E-04) number of electron 325.9999848 magnetization augmentation part 9.1376318 magnetization Broyden mixing: rms(total) = 0.23901E-01 rms(broyden)= 0.23892E-01 rms(prec ) = 0.26457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0762 2.9182 2.1933 1.3053 1.3053 1.3972 1.3972 1.1203 0.9301 0.9301 0.6297 0.6297 0.6684 0.3782 0.3782 0.5191 0.5191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37192.37478177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37077681 PAW double counting = 34940.98225785 -34271.42404149 entropy T*S EENTRO = -0.02938734 eigenvalues EBANDS = -2577.75721573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03862040 eV energy without entropy = -444.00923306 energy(sigma->0) = -444.02882462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1328491E-02 (-0.3961702E-04) number of electron 325.9999849 magnetization augmentation part 9.1468686 magnetization Broyden mixing: rms(total) = 0.40822E-02 rms(broyden)= 0.31822E-02 rms(prec ) = 0.41597E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1052 2.6025 2.2615 2.2615 1.3060 1.3060 1.2110 1.2110 1.0239 0.6291 0.6291 0.8564 0.8564 0.8101 0.3783 0.3783 0.5335 0.5335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37193.03233527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37883557 PAW double counting = 34945.56441893 -34276.01258364 entropy T*S EENTRO = -0.03339001 eigenvalues EBANDS = -2577.09866573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03994889 eV energy without entropy = -444.00655888 energy(sigma->0) = -444.02881889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1962344E-02 (-0.2409817E-04) number of electron 325.9999849 magnetization augmentation part 9.1549487 magnetization Broyden mixing: rms(total) = 0.17679E-01 rms(broyden)= 0.17519E-01 rms(prec ) = 0.19462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 4.1352 2.4917 2.4917 1.3239 1.3239 1.2678 1.2678 1.0281 0.9787 0.9787 0.6292 0.6292 0.7905 0.7905 0.3783 0.3783 0.5335 0.5335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37193.51291016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37628464 PAW double counting = 34938.66363386 -34269.11432561 entropy T*S EENTRO = -0.03635162 eigenvalues EBANDS = -2576.61201361 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04191123 eV energy without entropy = -444.00555962 energy(sigma->0) = -444.02979403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.9998878E-03 (-0.3237014E-04) number of electron 325.9999849 magnetization augmentation part 9.1499042 magnetization Broyden mixing: rms(total) = 0.68195E-02 rms(broyden)= 0.67785E-02 rms(prec ) = 0.75023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 4.3870 2.6736 2.2285 1.3725 1.3725 1.1453 1.1453 1.2857 0.9709 0.9709 0.9360 0.9360 0.6291 0.6291 0.7485 0.3783 0.3783 0.5327 0.5327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37194.45175883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39655370 PAW double counting = 34949.16768725 -34279.62748183 entropy T*S EENTRO = -0.03436078 eigenvalues EBANDS = -2575.68732189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04291112 eV energy without entropy = -444.00855034 energy(sigma->0) = -444.03145753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3659228E-03 (-0.7509402E-05) number of electron 325.9999849 magnetization augmentation part 9.1496509 magnetization Broyden mixing: rms(total) = 0.54019E-02 rms(broyden)= 0.53970E-02 rms(prec ) = 0.59961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 4.4574 2.8475 2.4123 1.4372 1.4372 1.1104 1.1104 1.1961 1.1961 0.6292 0.6292 0.8895 0.8895 0.3783 0.3783 0.5330 0.5330 0.9320 0.8636 0.7603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37194.59773026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39559705 PAW double counting = 34950.73517114 -34281.19493260 entropy T*S EENTRO = -0.03426464 eigenvalues EBANDS = -2575.54088900 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04327704 eV energy without entropy = -444.00901240 energy(sigma->0) = -444.03185550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1877087E-03 (-0.3405106E-05) number of electron 325.9999849 magnetization augmentation part 9.1480198 magnetization Broyden mixing: rms(total) = 0.16784E-02 rms(broyden)= 0.16017E-02 rms(prec ) = 0.17619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 5.0864 2.7165 2.0397 2.0397 1.3220 1.3220 1.1099 1.1099 1.3984 1.1436 1.1436 0.6292 0.6292 0.9337 0.8316 0.8316 0.3783 0.3783 0.5329 0.5329 0.6953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37194.65363737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39477873 PAW double counting = 34950.85127615 -34281.31020048 entropy T*S EENTRO = -0.03352322 eigenvalues EBANDS = -2575.48592982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04346475 eV energy without entropy = -444.00994153 energy(sigma->0) = -444.03229035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1776939E-03 (-0.1355713E-05) number of electron 325.9999848 magnetization augmentation part 9.1471550 magnetization Broyden mixing: rms(total) = 0.11467E-02 rms(broyden)= 0.11068E-02 rms(prec ) = 0.11884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 6.1226 2.7720 2.5552 2.5552 1.3875 1.3875 1.1162 1.1162 1.0939 1.0939 1.1029 1.1029 0.6292 0.6292 0.8143 0.8143 0.7911 0.7911 0.3783 0.3783 0.5329 0.5329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37194.75389324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39480956 PAW double counting = 34950.88447060 -34281.34125840 entropy T*S EENTRO = -0.03320947 eigenvalues EBANDS = -2575.38833277 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04364245 eV energy without entropy = -444.01043298 energy(sigma->0) = -444.03257262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.7168133E-04 (-0.5431149E-06) number of electron 325.9999848 magnetization augmentation part 9.1472590 magnetization Broyden mixing: rms(total) = 0.58399E-03 rms(broyden)= 0.58325E-03 rms(prec ) = 0.63088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 6.3443 2.8870 2.3691 2.3691 1.4722 1.4722 1.1097 1.1097 1.2103 1.2103 1.0710 1.0710 0.6292 0.6292 0.8590 0.8590 0.8652 0.8652 0.3783 0.3783 0.5329 0.5329 0.6856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37194.78486085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39298686 PAW double counting = 34949.76722060 -34280.22275981 entropy T*S EENTRO = -0.03326525 eigenvalues EBANDS = -2575.35680694 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04371413 eV energy without entropy = -444.01044888 energy(sigma->0) = -444.03262571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1378147E-04 (-0.1235535E-06) number of electron 325.9999849 magnetization augmentation part 9.1478312 magnetization Broyden mixing: rms(total) = 0.90028E-03 rms(broyden)= 0.89149E-03 rms(prec ) = 0.99005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 6.9373 3.0249 2.4604 2.4604 2.0908 1.4339 1.4339 1.1114 1.1114 1.1803 1.1803 1.0902 1.0902 0.6292 0.6292 0.3783 0.3783 0.9868 0.8375 0.8375 0.5329 0.5329 0.8193 0.7421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37194.78633445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39208390 PAW double counting = 34948.90763165 -34279.36312373 entropy T*S EENTRO = -0.03348426 eigenvalues EBANDS = -2575.35427229 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04372791 eV energy without entropy = -444.01024365 energy(sigma->0) = -444.03256649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3371243E-04 (-0.1857966E-06) number of electron 325.9999849 magnetization augmentation part 9.1478046 magnetization Broyden mixing: rms(total) = 0.63718E-03 rms(broyden)= 0.63711E-03 rms(prec ) = 0.70657E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4152 7.3029 2.9563 2.5526 2.5526 2.0191 1.4501 1.4501 1.1046 1.1046 1.2182 1.2182 1.1311 1.1311 0.6292 0.6292 0.3783 0.3783 0.9375 0.9375 0.8393 0.8393 0.5329 0.5329 0.8356 0.7184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37194.79492208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39119876 PAW double counting = 34947.77785853 -34278.23263402 entropy T*S EENTRO = -0.03343570 eigenvalues EBANDS = -2575.34559836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04376162 eV energy without entropy = -444.01032592 energy(sigma->0) = -444.03261639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7908966E-05 (-0.5061001E-07) number of electron 325.9999849 magnetization augmentation part 9.1478046 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22484.31189705 -Hartree energ DENC = -37194.80165917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39155702 PAW double counting = 34948.05956269 -34278.51436790 entropy T*S EENTRO = -0.03318755 eigenvalues EBANDS = -2575.33944588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04376953 eV energy without entropy = -444.01058198 energy(sigma->0) = -444.03270701 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.6992 2 -89.7226 3 -89.6966 4 -89.6947 5 -89.8166 6 -89.8300 7 -89.5562 8 -90.0374 9 -89.5506 10 -90.0330 11 -90.4037 12 -89.6595 13 -89.6995 14 -89.6704 15 -89.7490 16 -89.8174 17 -89.7826 18 -89.6671 19 -90.0304 20 -89.6753 21 -90.0408 22 -89.6930 23 -89.7324 24 -89.6961 25 -89.6987 26 -89.9181 27 -89.8211 28 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----------------------------------------------------------------------------------- 6.50130 7.77756 0.68232 0.004346 0.013150 0.028536 6.50600 9.75429 4.82238 -0.011822 0.038730 -0.032866 0.75400 7.77554 2.09134 0.004872 0.011581 -0.012789 0.75657 9.70553 3.44325 0.002304 0.022057 0.046302 6.55718 13.70808 4.73580 0.005684 -0.296196 -0.236642 0.79623 13.61904 3.33503 -0.090620 -0.101416 0.061036 6.51723 11.62546 0.69589 0.002547 -0.058121 0.073346 6.47649 5.80924 4.79253 -0.001101 -0.000317 -0.030110 0.76677 11.61625 2.09785 -0.041371 -0.026115 -0.074134 0.72802 5.78953 3.40116 0.005147 -0.000476 0.038300 2.54235 16.65518 5.75488 -0.376054 -0.736071 -0.522605 6.50492 7.79287 6.11791 0.004622 -0.005688 0.033478 6.50657 9.71642 10.17926 0.020660 0.062707 -0.047712 0.75854 7.80656 7.51954 0.004778 0.013720 -0.013496 0.76354 9.79205 8.80178 -0.010114 -0.029907 0.037260 6.51364 13.62173 10.27740 0.087683 -0.033492 -0.065304 0.78442 13.74929 8.91595 -0.204136 -1.649608 0.857785 6.51526 11.75379 6.10013 0.006168 -0.018987 -0.019841 6.47610 5.78829 10.21709 0.005315 -0.007711 -0.042691 0.75969 11.79428 7.51827 -0.003802 0.011594 -0.011247 0.72982 5.80923 8.83071 0.000834 0.016397 0.013233 2.67018 7.77755 0.68260 -0.008424 -0.007376 0.021032 2.67198 9.76610 4.82378 0.013551 -0.036507 -0.058764 4.58555 7.77590 2.09059 -0.005306 0.028435 -0.008157 4.58975 9.70543 3.44391 0.003228 0.051094 0.037567 2.71812 13.66046 4.68997 -0.011096 0.574398 0.344474 4.64509 13.63596 3.34167 0.072888 -0.048263 0.093838 2.68344 11.61186 0.71535 0.024075 -0.088940 0.120278 2.64485 5.80466 4.79078 -0.002172 0.019350 -0.025233 4.60510 11.62568 2.10469 0.050970 -0.014444 -0.101175 4.56083 5.79271 3.40186 -0.003080 -0.011764 0.038679 2.67242 7.79505 6.11352 -0.006943 -0.009524 0.027306 2.67828 9.71798 10.18400 -0.013551 0.011905 -0.044329 4.58755 7.80018 7.51778 -0.006242 -0.016717 -0.039053 4.58999 9.77498 8.79987 0.011273 -0.022611 0.051480 2.66864 13.59230 10.31285 0.024245 -0.113711 -0.067698 4.57011 13.65622 8.94039 0.087225 0.093719 -0.098305 2.67330 11.76364 6.10012 -0.006766 -0.177102 0.059804 2.64554 5.78708 10.21754 -0.005139 0.000820 -0.035615 4.59331 11.75930 7.50221 0.002368 -0.017807 0.010329 4.56109 5.80731 8.82908 -0.011535 -0.001183 0.025104 4.56116 16.68553 8.05340 0.127273 -0.351036 0.323076 2.72525 15.01033 5.66780 -0.043648 0.162868 -0.199788 0.85229 14.93565 2.29608 0.025608 0.073636 -0.051883 2.56058 4.50446 5.86389 0.004260 0.014082 0.002004 0.64219 4.47919 2.34078 0.001909 0.000896 -0.002938 2.78039 14.90700 0.50668 0.045931 0.120697 0.077654 1.02410 15.15121 8.17680 -1.760266 2.649440 -1.137911 2.55902 4.48048 0.44481 0.004108 -0.001447 0.004671 0.64482 4.52135 7.74297 0.006184 0.005332 0.002600 6.54362 15.02963 5.70854 0.157815 0.451045 0.191035 4.70521 14.94709 2.29730 0.037030 0.036686 -0.006109 6.39059 4.51072 5.86670 0.001194 -0.006720 0.002910 4.47617 4.48369 2.34038 0.001339 -0.009406 -0.005074 6.60023 14.93313 0.48631 0.050866 0.090816 0.010945 4.56456 15.04704 8.06015 -0.098279 0.053733 0.007771 6.39143 4.48153 0.44379 -0.000870 -0.004129 0.007105 4.47560 4.51620 7.74577 0.005004 -0.000777 -0.000228 0.09015 15.02461 1.63941 -0.028390 0.011303 -0.005758 7.15115 4.42703 6.51851 0.004543 -0.002424 0.004916 1.40079 4.39115 1.68895 0.003173 -0.003982 -0.003520 2.01474 15.03541 1.14758 -0.056627 0.022530 0.054294 0.21190 15.75256 7.97053 1.646581 -1.046713 0.327668 7.14973 4.39367 1.09620 0.002321 -0.004433 0.004436 1.40675 4.43312 7.09288 -0.001967 -0.000095 0.002049 7.21157 15.75296 5.62888 -0.193105 -0.156618 -0.008283 3.93344 15.04014 1.65410 -0.038396 0.027432 -0.033018 3.32065 4.41896 6.51595 0.000614 0.003516 0.001629 5.23432 4.39584 1.68810 0.004198 -0.006265 -0.005592 5.83804 15.05046 1.13799 -0.040422 -0.004324 0.017393 3.31748 4.39387 1.09698 0.004220 -0.005748 0.006112 5.23664 4.43048 7.09458 0.003741 -0.001856 -0.003077 3.35017 18.37899 7.07004 0.182890 -0.015524 -0.187916 3.45793 17.31810 6.97658 -0.341024 -0.403282 0.085538 6.08904 17.09932 7.80543 0.356403 0.034746 -0.169665 2.77012 17.21984 4.27753 0.169651 0.017087 0.092634 4.30625 17.21839 9.53659 -0.133526 0.000488 0.134917 0.93833 16.92344 5.93128 0.235093 -0.053066 0.076483 3.48998 19.81025 6.93392 0.116183 0.581249 -0.198823 4.45396 19.44315 5.52757 -0.087120 0.280660 0.150344 ----------------------------------------------------------------------------------- total drift: 0.029033 0.004936 -0.006680 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0437695314 eV energy without entropy= -444.0105819810 energy(sigma->0) = -444.03270701 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.924 0.061 1.708 3 0.724 0.925 0.057 1.706 4 0.723 0.930 0.062 1.716 5 0.705 0.928 0.170 1.803 6 0.710 0.929 0.154 1.793 7 0.726 0.934 0.058 1.718 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.628 0.942 0.468 2.037 12 0.725 0.926 0.057 1.709 13 0.723 0.929 0.061 1.713 14 0.725 0.923 0.057 1.704 15 0.724 0.919 0.060 1.702 16 0.711 0.925 0.152 1.788 17 0.708 0.947 0.188 1.843 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.914 0.054 1.694 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.707 23 0.724 0.923 0.060 1.707 24 0.724 0.925 0.057 1.707 25 0.723 0.929 0.062 1.714 26 0.705 0.915 0.162 1.781 27 0.710 0.925 0.153 1.789 28 0.726 0.942 0.060 1.728 29 0.706 0.914 0.148 1.768 30 0.726 0.934 0.058 1.718 31 0.706 0.917 0.149 1.772 32 0.725 0.924 0.057 1.706 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.711 0.938 0.156 1.805 37 0.704 0.921 0.170 1.795 38 0.725 0.922 0.056 1.703 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.056 1.700 41 0.706 0.915 0.148 1.770 42 0.631 0.965 0.494 2.090 43 1.236 2.958 0.005 4.199 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.940 0.009 4.196 48 1.250 2.930 0.010 4.190 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.946 0.010 4.199 52 1.247 2.937 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.938 0.009 4.193 56 1.235 2.975 0.005 4.215 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.133 0.004 0.000 0.137 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.135 0.005 0.000 0.140 74 0.964 2.273 0.008 3.244 75 1.472 3.757 0.005 5.235 76 1.474 3.749 0.006 5.229 77 1.474 3.753 0.006 5.232 78 1.471 3.753 0.005 5.229 79 1.499 3.579 0.003 5.081 80 1.503 3.546 0.002 5.051 -------------------------------------------------- tot 61.82 110.40 5.03 177.25 total amount of memory used by VASP MPI-rank0 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 770.686 User time (sec): 768.442 System time (sec): 2.244 Elapsed time (sec): 770.883 Maximum memory used (kb): 1597200. Average memory used (kb): N/A Minor page faults: 191747 Major page faults: 0 Voluntary context switches: 8675