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 18:57:46 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 3 2.38 19 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 1.65 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.36 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 0.337 0.658 0.523- 76 1.59 78 1.63 43 1.66 74 1.68 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 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37 17 0.101 0.542 0.823- 48 1.65 36 2.36 16 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 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 0.385 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 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.37 27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.35 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 2.37 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 14 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.596 0.540 0.823- 56 1.64 36 2.35 16 2.37 40 2.38 38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.599 0.464 0.693- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39 42 0.603 0.660 0.740- 77 1.60 75 1.60 56 1.65 74 1.69 43 0.354 0.593 0.521- 26 1.64 11 1.66 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 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.128 0.599 0.753- 63 0.98 17 1.65 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 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 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 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.595 0.743- 37 1.64 42 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 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.030 0.622 0.735- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.941 0.622 0.520- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 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 0.436 0.746 0.655- 79 0.99 74 0.467 0.685 0.632- 11 1.68 42 1.69 75 0.805 0.675 0.721- 42 1.60 76 0.361 0.679 0.386- 11 1.59 77 0.557 0.680 0.876- 42 1.60 78 0.130 0.669 0.550- 11 1.63 79 0.415 0.783 0.678- 73 0.99 80 0.595 0.746 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) 0.848328460 0.307070110 0.063010140 0.848832870 0.385130880 0.444735630 0.098304220 0.307006080 0.193021760 0.098578580 0.383152280 0.317898610 0.855735490 0.541183670 0.436770120 0.103923970 0.537512080 0.307519160 0.849716640 0.458691760 0.064499420 0.845018500 0.229287620 0.442198070 0.099640690 0.458447660 0.193175480 0.094878050 0.228540180 0.313901060 0.336741280 0.658388740 0.522991410 0.848742790 0.307665760 0.564502030 0.849069140 0.383555690 0.938994080 0.098796910 0.308148920 0.693787210 0.099464710 0.386414740 0.812299640 0.849673880 0.537696620 0.948500040 0.101257380 0.541766120 0.823206340 0.850066200 0.464018730 0.562644230 0.844978810 0.228473790 0.942738010 0.099190170 0.465377450 0.693494380 0.095078860 0.229328120 0.814866220 0.348318970 0.307058600 0.063023320 0.348684200 0.385367960 0.444640520 0.598305540 0.307014830 0.192929230 0.598915780 0.383153010 0.317910820 0.354311580 0.539856500 0.433897580 0.605667290 0.538310680 0.308381130 0.350167130 0.458224620 0.066210450 0.345000550 0.229103780 0.442024930 0.600670930 0.458819140 0.194091660 0.595055560 0.228627320 0.313926380 0.348527350 0.307649540 0.564191750 0.349374050 0.383609940 0.939430060 0.598510000 0.307913240 0.693557740 0.599013600 0.385889190 0.812261900 0.348928880 0.536716780 0.951372380 0.596495360 0.540002580 0.823371620 0.349065870 0.464235360 0.562785430 0.345035300 0.228440660 0.942799090 0.599466280 0.464465450 0.692510400 0.594997440 0.229220840 0.814781750 0.602773910 0.660050560 0.740100930 0.354379440 0.593139280 0.520528640 0.111420660 0.589577310 0.211654930 0.333974660 0.177888010 0.541208920 0.083660680 0.176897400 0.215935640 0.362457790 0.588620810 0.046907470 0.127771650 0.598837890 0.752576360 0.333782780 0.176935250 0.041114830 0.083981910 0.178545230 0.714486050 0.853926370 0.593829480 0.526293750 0.614334040 0.589779430 0.211171170 0.833802090 0.178122040 0.541483490 0.583961530 0.177025320 0.215874950 0.861630620 0.589516690 0.044898700 0.595284160 0.594984240 0.743491540 0.833899600 0.176973510 0.041049670 0.583880990 0.178346400 0.714694630 0.011675170 0.593488670 0.151299940 0.933106780 0.174693260 0.601565670 0.182699950 0.173273000 0.155862910 0.262423630 0.593816320 0.106218160 0.030363070 0.622446660 0.734743030 0.932894550 0.173372220 0.101184810 0.183427880 0.174919040 0.654573210 0.940703850 0.622195180 0.519745010 0.513118260 0.593954990 0.152138950 0.433180250 0.174392560 0.601329260 0.682929780 0.173415070 0.155740690 0.761812340 0.594197870 0.105088640 0.432813360 0.173350860 0.101207200 0.683250840 0.174832050 0.654680600 0.436309920 0.745933970 0.654522030 0.466874090 0.685001520 0.631692870 0.804554470 0.674667360 0.720547600 0.361340530 0.679130320 0.385680660 0.557163890 0.680215070 0.876189830 0.130199460 0.668545410 0.549793210 0.415038710 0.783310320 0.677794740 0.594709750 0.745676710 0.510329420 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) 0.84832846 0.30707011 0.06301014 0.84883287 0.38513088 0.44473563 0.09830422 0.30700608 0.19302176 0.09857858 0.38315228 0.31789861 0.85573549 0.54118367 0.43677012 0.10392397 0.53751208 0.30751916 0.84971664 0.45869176 0.06449942 0.84501850 0.22928762 0.44219807 0.09964069 0.45844766 0.19317548 0.09487805 0.22854018 0.31390106 0.33674128 0.65838874 0.52299141 0.84874279 0.30766576 0.56450203 0.84906914 0.38355569 0.93899408 0.09879691 0.30814892 0.69378721 0.09946471 0.38641474 0.81229964 0.84967388 0.53769662 0.94850004 0.10125738 0.54176612 0.82320634 0.85006620 0.46401873 0.56264423 0.84497881 0.22847379 0.94273801 0.09919017 0.46537745 0.69349438 0.09507886 0.22932812 0.81486622 0.34831897 0.30705860 0.06302332 0.34868420 0.38536796 0.44464052 0.59830554 0.30701483 0.19292923 0.59891578 0.38315301 0.31791082 0.35431158 0.53985650 0.43389758 0.60566729 0.53831068 0.30838113 0.35016713 0.45822462 0.06621045 0.34500055 0.22910378 0.44202493 0.60067093 0.45881914 0.19409166 0.59505556 0.22862732 0.31392638 0.34852735 0.30764954 0.56419175 0.34937405 0.38360994 0.93943006 0.59851000 0.30791324 0.69355774 0.59901360 0.38588919 0.81226190 0.34892888 0.53671678 0.95137238 0.59649536 0.54000258 0.82337162 0.34906587 0.46423536 0.56278543 0.34503530 0.22844066 0.94279909 0.59946628 0.46446545 0.69251040 0.59499744 0.22922084 0.81478175 0.60277391 0.66005056 0.74010093 0.35437944 0.59313928 0.52052864 0.11142066 0.58957731 0.21165493 0.33397466 0.17788801 0.54120892 0.08366068 0.17689740 0.21593564 0.36245779 0.58862081 0.04690747 0.12777165 0.59883789 0.75257636 0.33378278 0.17693525 0.04111483 0.08398191 0.17854523 0.71448605 0.85392637 0.59382948 0.52629375 0.61433404 0.58977943 0.21117117 0.83380209 0.17812204 0.54148349 0.58396153 0.17702532 0.21587495 0.86163062 0.58951669 0.04489870 0.59528416 0.59498424 0.74349154 0.83389960 0.17697351 0.04104967 0.58388099 0.17834640 0.71469463 0.01167517 0.59348867 0.15129994 0.93310678 0.17469326 0.60156567 0.18269995 0.17327300 0.15586291 0.26242363 0.59381632 0.10621816 0.03036307 0.62244666 0.73474303 0.93289455 0.17337222 0.10118481 0.18342788 0.17491904 0.65457321 0.94070385 0.62219518 0.51974501 0.51311826 0.59395499 0.15213895 0.43318025 0.17439256 0.60132926 0.68292978 0.17341507 0.15574069 0.76181234 0.59419787 0.10508864 0.43281336 0.17335086 0.10120720 0.68325084 0.17483205 0.65468060 0.43630992 0.74593397 0.65452203 0.46687409 0.68500152 0.63169287 0.80455447 0.67466736 0.72054760 0.36134053 0.67913032 0.38568066 0.55716389 0.68021507 0.87618983 0.13019946 0.66854541 0.54979321 0.41503871 0.78331032 0.67779474 0.59470975 0.74567671 0.51032942 position of ions in cartesian coordinates (Angst): 6.50082582 7.77691902 0.68285727 6.50469117 9.75390169 4.81971565 0.75331507 7.77529738 2.09182700 0.75541752 9.70379127 3.44514989 6.55758663 13.70612586 4.73339135 0.79637977 13.61313844 3.33266509 6.51146358 11.61691925 0.69899698 6.47546127 5.80698412 4.79221546 0.76355657 11.61073713 2.09349290 0.72705998 5.78805431 3.40182740 2.58048210 16.67448491 5.66779389 6.50400087 7.79200457 6.11765527 6.50650173 9.71400812 10.17612298 0.75709060 7.80424118 7.51875238 0.76220802 9.78641699 8.80310240 6.51113591 13.61781214 10.27914154 0.77594543 13.72087711 8.92130114 6.51414230 11.75183116 6.09752181 6.47515712 5.78637290 10.21669693 0.76010419 11.78624237 7.51557890 0.72859881 5.80800983 8.83091709 2.66920310 7.77662752 0.68300010 2.67200189 9.75990603 4.81868492 4.58487518 7.77551899 2.09082423 4.58955151 9.70380976 3.44528221 2.71512507 13.67251369 4.70226089 4.64128901 13.63336394 3.34200648 2.68336573 11.60508837 0.71753986 2.64377371 5.80232815 4.79033909 4.60300140 11.62014530 2.10342178 4.55997026 5.79026123 3.40210180 2.67079994 7.79159378 6.11429268 2.67728828 9.71538206 10.18084781 4.58644198 7.79827230 7.51626555 4.59030112 9.77310680 8.80269340 2.67387690 13.59299651 10.31026984 4.57100359 13.67621334 8.92309232 2.67492667 11.75731757 6.09905203 2.64404001 5.78553384 10.21735887 4.59377005 11.76314488 7.50491526 4.55952488 5.80529284 8.83000167 4.61911675 16.71657249 8.02066620 2.71564509 15.02196403 5.64110421 0.85382766 14.93175287 2.29375951 2.55928122 4.50522732 5.86522178 0.64110016 4.48013893 2.34015067 2.77755029 14.90752836 0.50834845 0.97912693 15.16628817 8.15586568 2.55781082 4.48109753 0.44557210 0.64356177 4.52187220 7.74307109 6.54372317 15.03944418 5.70358221 4.70770318 14.93687180 2.28851687 6.38950880 4.51115441 5.86819737 4.47495560 4.48337866 2.33949296 6.60276160 14.93021759 0.48657889 4.56172205 15.06868986 8.05741113 6.39025602 4.48206651 0.44486595 4.47433841 4.51683660 7.74533153 0.08946800 15.03081275 1.63967679 7.15049057 4.42431644 6.51932357 1.40004799 4.38834665 1.68912688 2.01097852 15.03911088 1.15111382 0.23267524 15.76420860 7.96260125 7.14886423 4.39085952 1.09656609 1.40562619 4.43003459 7.09378007 7.20870767 15.75783957 5.63261181 3.93207654 15.04262287 1.64876936 3.31950357 4.41670085 6.51676154 5.23335920 4.39194475 1.68780235 5.83784414 15.04877410 1.13887291 3.31669206 4.39031855 1.09680874 5.23581951 4.42783146 7.09494388 3.34348655 18.89167291 7.09322541 3.57770284 17.34848550 6.84581987 6.16538136 17.08676049 7.80876168 2.76898862 17.19979031 4.17972159 4.26960261 17.22726291 9.49549700 0.99773148 16.93171476 5.95825196 3.18048314 19.83827383 7.34543782 4.55732029 18.88515749 5.53057261 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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 2357 Maximum index for augmentation-charges 4213 (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 : 1704 total energy-change (2. order) : 0.2087957E+04 (-0.1161043E+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 = 22686.96261478 -Hartree energ DENC = -36868.59199555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52080585 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00194553 eigenvalues EBANDS = -540.02328826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2087.95743523 eV energy without entropy = 2087.95548970 energy(sigma->0) = 2087.95678672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2229485E+04 (-0.2138895E+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 = 22686.96261478 -Hartree energ DENC = -36868.59199555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52080585 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00985473 eigenvalues EBANDS = -2769.49609496 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.52717173 eV energy without entropy = -141.51731700 energy(sigma->0) = -141.52388682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3242965E+03 (-0.3208385E+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 = 22686.96261478 -Hartree energ DENC = -36868.59199555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52080585 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03082586 eigenvalues EBANDS = -3093.77161047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.82365837 eV energy without entropy = -465.79283251 energy(sigma->0) = -465.81338309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1242195E+02 (-0.1236729E+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 = 22686.96261478 -Hartree energ DENC = -36868.59199555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52080585 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03155100 eigenvalues EBANDS = -3106.19283375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.24560680 eV energy without entropy = -478.21405579 energy(sigma->0) = -478.23508979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4754972E+00 (-0.4752349E+00) number of electron 325.9999867 magnetization augmentation part 12.2451098 magnetization Broyden mixing: rms(total) = 0.42933E+01 rms(broyden)= 0.42901E+01 rms(prec ) = 0.44897E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -36868.59199555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52080585 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03155653 eigenvalues EBANDS = -3106.66832542 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.72110399 eV energy without entropy = -478.68954746 energy(sigma->0) = -478.71058515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3091866E+02 (-0.1464837E+02) number of electron 325.9999827 magnetization augmentation part 8.4353800 magnetization Broyden mixing: rms(total) = 0.38138E+01 rms(broyden)= 0.38116E+01 rms(prec ) = 0.41056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5881 0.5881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37265.35511615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17266807 PAW double counting = 19919.78795177 -19251.00166445 entropy T*S EENTRO = -0.01845042 eigenvalues EBANDS = -2699.23232544 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.80244762 eV energy without entropy = -447.78399721 energy(sigma->0) = -447.79629749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6585655E+01 (-0.2967150E+02) number of electron 325.9999900 magnetization augmentation part 9.4279422 magnetization Broyden mixing: rms(total) = 0.20904E+01 rms(broyden)= 0.20877E+01 rms(prec ) = 0.22084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7772 1.1553 0.3992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37295.89185417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.04846334 PAW double counting = 23962.23325780 -23292.17912015 entropy T*S EENTRO = -0.02938318 eigenvalues EBANDS = -2676.41395559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.38810296 eV energy without entropy = -454.35871979 energy(sigma->0) = -454.37830857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6076452E+01 (-0.8837837E+00) number of electron 325.9999899 magnetization augmentation part 9.5010202 magnetization Broyden mixing: rms(total) = 0.12823E+01 rms(broyden)= 0.12821E+01 rms(prec ) = 0.13923E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1557 0.4528 0.9582 2.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37338.59207923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34148540 PAW double counting = 29179.29599386 -28509.81623525 entropy T*S EENTRO = 0.00900346 eigenvalues EBANDS = -2631.39430777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.31165053 eV energy without entropy = -448.32065399 energy(sigma->0) = -448.31465169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2058314E+01 (-0.2327285E+01) number of electron 325.9999873 magnetization augmentation part 8.9617239 magnetization Broyden mixing: rms(total) = 0.95145E+00 rms(broyden)= 0.94647E+00 rms(prec ) = 0.10196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 2.0475 0.9907 0.4301 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37365.67398783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39586916 PAW double counting = 34993.20638054 -34324.77707628 entropy T*S EENTRO = 0.01553304 eigenvalues EBANDS = -2607.26454431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.25333669 eV energy without entropy = -446.26886973 energy(sigma->0) = -446.25851437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.7428515E+00 (-0.4540096E+00) number of electron 325.9999867 magnetization augmentation part 8.8861629 magnetization Broyden mixing: rms(total) = 0.10334E+01 rms(broyden)= 0.10326E+01 rms(prec ) = 0.10961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 1.9804 0.9838 0.4423 0.4108 0.4108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37366.93088645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50506911 PAW double counting = 35172.33536744 -34503.74421405 entropy T*S EENTRO = 0.02005869 eigenvalues EBANDS = -2605.54036889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51048517 eV energy without entropy = -445.53054386 energy(sigma->0) = -445.51717140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.7234448E+00 (-0.8390827E-01) number of electron 325.9999874 magnetization augmentation part 9.0161226 magnetization Broyden mixing: rms(total) = 0.68772E+00 rms(broyden)= 0.68719E+00 rms(prec ) = 0.74724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8764 1.8019 0.8615 0.8615 0.9485 0.4631 0.3220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37365.59020826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14657758 PAW double counting = 34752.95244296 -34084.07770304 entropy T*S EENTRO = 0.00880299 eigenvalues EBANDS = -2606.07144162 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78704040 eV energy without entropy = -444.79584339 energy(sigma->0) = -444.78997473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.2863575E+00 (-0.9543221E+00) number of electron 325.9999893 magnetization augmentation part 9.4630076 magnetization Broyden mixing: rms(total) = 0.71343E+00 rms(broyden)= 0.70766E+00 rms(prec ) = 0.82065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 2.1705 0.9529 0.9529 0.7621 0.7621 0.4494 0.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37364.52817617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.66400471 PAW double counting = 33958.19650862 -33288.87879639 entropy T*S EENTRO = -0.02025041 eigenvalues EBANDS = -2607.35117725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07339790 eV energy without entropy = -445.05314749 energy(sigma->0) = -445.06664776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.5839964E+00 (-0.9306712E-01) number of electron 325.9999870 magnetization augmentation part 8.9660211 magnetization Broyden mixing: rms(total) = 0.65619E+00 rms(broyden)= 0.65070E+00 rms(prec ) = 0.70518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8616 2.1880 0.9907 0.9907 0.6767 0.6767 0.6560 0.4083 0.3054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37367.50738149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98730115 PAW double counting = 34946.92033629 -34277.70567486 entropy T*S EENTRO = -0.01066449 eigenvalues EBANDS = -2605.01780711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48940152 eV energy without entropy = -444.47873703 energy(sigma->0) = -444.48584669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2742184E+00 (-0.2161617E+00) number of electron 325.9999882 magnetization augmentation part 9.2064399 magnetization Broyden mixing: rms(total) = 0.17080E+00 rms(broyden)= 0.16489E+00 rms(prec ) = 0.18906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 1.9839 1.9839 0.8923 0.8923 0.7310 0.7310 0.5051 0.3868 0.2986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37367.70300536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93154982 PAW double counting = 34731.32198334 -34061.90493440 entropy T*S EENTRO = -0.07255845 eigenvalues EBANDS = -2604.63270711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21518317 eV energy without entropy = -444.14262473 energy(sigma->0) = -444.19099702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8951528E-01 (-0.2411156E-01) number of electron 325.9999887 magnetization augmentation part 9.3529941 magnetization Broyden mixing: rms(total) = 0.36778E+00 rms(broyden)= 0.36721E+00 rms(prec ) = 0.42296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 2.2351 2.2351 0.7925 0.7925 0.9457 0.7456 0.5119 0.3725 0.3725 0.3041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37363.47835303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77386120 PAW double counting = 34563.71336100 -33894.13261398 entropy T*S EENTRO = -0.03892055 eigenvalues EBANDS = -2608.98652207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30469845 eV energy without entropy = -444.26577790 energy(sigma->0) = -444.29172493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.4171372E-01 (-0.2730214E-02) number of electron 325.9999883 magnetization augmentation part 9.2689380 magnetization Broyden mixing: rms(total) = 0.34588E+00 rms(broyden)= 0.34519E+00 rms(prec ) = 0.37675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 2.1933 2.1933 1.0715 0.8940 0.8940 0.6461 0.5445 0.5445 0.4228 0.3030 0.2173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37361.67964557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93445303 PAW double counting = 34544.37444766 -33874.77751751 entropy T*S EENTRO = -0.08010846 eigenvalues EBANDS = -2610.87910287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26298473 eV energy without entropy = -444.18287626 energy(sigma->0) = -444.23628191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.5478092E-01 (-0.2783641E-01) number of electron 325.9999879 magnetization augmentation part 9.1820242 magnetization Broyden mixing: rms(total) = 0.54853E-01 rms(broyden)= 0.44110E-01 rms(prec ) = 0.48087E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 2.3901 2.0956 2.0956 0.8331 0.8331 0.8885 0.6675 0.4944 0.4944 0.4291 0.3019 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37361.70834185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01619545 PAW double counting = 34649.75776233 -33980.20648023 entropy T*S EENTRO = -0.04951851 eigenvalues EBANDS = -2610.86230998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20820380 eV energy without entropy = -444.15868530 energy(sigma->0) = -444.19169763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.4926546E-01 (-0.4897851E-02) number of electron 325.9999878 magnetization augmentation part 9.1455654 magnetization Broyden mixing: rms(total) = 0.15990E+00 rms(broyden)= 0.15872E+00 rms(prec ) = 0.17228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 2.5150 1.9414 1.9414 0.8911 0.8911 0.9328 0.9328 0.5389 0.5389 0.5654 0.4222 0.3018 0.2239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37363.10478770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13882061 PAW double counting = 34825.57861022 -34156.10124733 entropy T*S EENTRO = -0.02102736 eigenvalues EBANDS = -2609.59232669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25746926 eV energy without entropy = -444.23644191 energy(sigma->0) = -444.25046014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1960209E-01 (-0.2738501E-02) number of electron 325.9999879 magnetization augmentation part 9.1686269 magnetization Broyden mixing: rms(total) = 0.29861E-01 rms(broyden)= 0.26364E-01 rms(prec ) = 0.29004E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 2.4588 2.0562 2.0562 0.8915 0.8915 1.0379 0.7538 0.7538 0.5362 0.5362 0.6027 0.4216 0.3019 0.2252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37362.52104237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14716129 PAW double counting = 34771.28261016 -34101.76710616 entropy T*S EENTRO = -0.05837630 eigenvalues EBANDS = -2610.16560280 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23786717 eV energy without entropy = -444.17949088 energy(sigma->0) = -444.21840841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.9382329E-02 (-0.3671679E-03) number of electron 325.9999879 magnetization augmentation part 9.1749375 magnetization Broyden mixing: rms(total) = 0.11985E-01 rms(broyden)= 0.11921E-01 rms(prec ) = 0.14879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 2.4954 2.1997 2.1997 0.9665 0.9665 0.8104 0.8104 0.9258 0.8041 0.5285 0.5285 0.5646 0.4209 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37362.14399743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13291304 PAW double counting = 34765.13194031 -34095.61242550 entropy T*S EENTRO = -0.05314877 eigenvalues EBANDS = -2610.54702013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24724950 eV energy without entropy = -444.19410073 energy(sigma->0) = -444.22953325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2652389E-02 (-0.1933895E-03) number of electron 325.9999879 magnetization augmentation part 9.1672051 magnetization Broyden mixing: rms(total) = 0.39025E-01 rms(broyden)= 0.38925E-01 rms(prec ) = 0.43124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0496 2.6899 2.4077 2.4077 1.2819 1.2819 0.8727 0.8727 0.9042 0.7113 0.7113 0.5404 0.5404 0.6232 0.4217 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37361.55895779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14229152 PAW double counting = 34763.47774055 -34093.95894601 entropy T*S EENTRO = -0.04806075 eigenvalues EBANDS = -2611.14845839 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24990189 eV energy without entropy = -444.20184114 energy(sigma->0) = -444.23388164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2115586E-02 (-0.1391521E-03) number of electron 325.9999879 magnetization augmentation part 9.1692175 magnetization Broyden mixing: rms(total) = 0.24771E-01 rms(broyden)= 0.24724E-01 rms(prec ) = 0.27452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0727 3.1122 2.3301 2.3301 1.3405 0.8867 0.8867 1.0732 1.0732 1.0520 0.7782 0.7782 0.5336 0.5336 0.5789 0.4214 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37360.85901562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14614688 PAW double counting = 34749.76183315 -34080.24108101 entropy T*S EENTRO = -0.05222761 eigenvalues EBANDS = -2611.85216226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25201748 eV energy without entropy = -444.19978986 energy(sigma->0) = -444.23460827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1939848E-02 (-0.1288400E-03) number of electron 325.9999879 magnetization augmentation part 9.1776339 magnetization Broyden mixing: rms(total) = 0.78704E-02 rms(broyden)= 0.74151E-02 rms(prec ) = 0.80593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1000 3.4164 2.3130 2.3130 1.4465 1.1855 1.1855 1.2171 0.8872 0.8872 0.7812 0.7812 0.7813 0.5345 0.5345 0.5882 0.4215 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37360.46453919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13970668 PAW double counting = 34735.73177328 -34066.20341408 entropy T*S EENTRO = -0.05646924 eigenvalues EBANDS = -2612.24550376 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25395733 eV energy without entropy = -444.19748809 energy(sigma->0) = -444.23513425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1567135E-02 (-0.1144331E-03) number of electron 325.9999879 magnetization augmentation part 9.1857707 magnetization Broyden mixing: rms(total) = 0.16743E-01 rms(broyden)= 0.16684E-01 rms(prec ) = 0.18979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 3.4050 2.1597 2.1597 1.5946 1.2395 1.1238 1.1238 0.8867 0.8867 0.8279 0.8279 0.7427 0.7427 0.5348 0.5348 0.5830 0.4215 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37360.22950109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13452201 PAW double counting = 34733.16914997 -34063.63832666 entropy T*S EENTRO = -0.05706698 eigenvalues EBANDS = -2612.47879069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25552446 eV energy without entropy = -444.19845748 energy(sigma->0) = -444.23650213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.6028530E-04 (-0.8843022E-05) number of electron 325.9999879 magnetization augmentation part 9.1839153 magnetization Broyden mixing: rms(total) = 0.12726E-01 rms(broyden)= 0.12726E-01 rms(prec ) = 0.14365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 4.3159 2.3413 2.1232 1.6968 1.6968 1.1036 1.1036 0.8942 0.8942 1.0065 1.0065 0.8039 0.8039 0.7997 0.5347 0.5347 0.5879 0.4215 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37360.09601778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13414601 PAW double counting = 34733.88075612 -34064.35095169 entropy T*S EENTRO = -0.05673417 eigenvalues EBANDS = -2612.61127221 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25558475 eV energy without entropy = -444.19885057 energy(sigma->0) = -444.23667336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.7868189E-03 (-0.5971338E-04) number of electron 325.9999879 magnetization augmentation part 9.1784172 magnetization Broyden mixing: rms(total) = 0.64275E-02 rms(broyden)= 0.62122E-02 rms(prec ) = 0.66795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2513 5.7533 2.7141 1.9619 1.9141 1.9141 1.3635 1.0010 1.0010 0.9042 0.9042 0.9611 0.9611 0.7864 0.7864 0.7453 0.5347 0.5347 0.5876 0.4215 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37359.74829002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13570494 PAW double counting = 34740.00697185 -34070.48101318 entropy T*S EENTRO = -0.05404053 eigenvalues EBANDS = -2612.96019360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25637157 eV energy without entropy = -444.20233103 energy(sigma->0) = -444.23835805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.3720628E-03 (-0.9469778E-05) number of electron 325.9999879 magnetization augmentation part 9.1792782 magnetization Broyden mixing: rms(total) = 0.20283E-02 rms(broyden)= 0.20198E-02 rms(prec ) = 0.21464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 6.3741 2.6690 2.3720 1.9357 1.9357 0.9875 0.9875 0.8984 0.8984 1.1618 1.0453 1.0453 0.8049 0.8049 0.7932 0.7932 0.5348 0.5348 0.5869 0.4215 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37359.63977763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13432958 PAW double counting = 34742.35735743 -34072.83216388 entropy T*S EENTRO = -0.05490093 eigenvalues EBANDS = -2613.06607718 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25674363 eV energy without entropy = -444.20184270 energy(sigma->0) = -444.23844332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1216899E-03 (-0.3955167E-05) number of electron 325.9999879 magnetization augmentation part 9.1777681 magnetization Broyden mixing: rms(total) = 0.37946E-02 rms(broyden)= 0.37886E-02 rms(prec ) = 0.42303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 6.5031 2.8576 2.1634 1.8514 1.8514 1.4099 1.0109 1.0109 0.8962 0.8962 1.1331 1.1331 1.0734 0.7906 0.7906 0.7556 0.7556 0.5348 0.5348 0.5864 0.4215 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37359.57971127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13493456 PAW double counting = 34743.67151975 -34074.14645963 entropy T*S EENTRO = -0.05468977 eigenvalues EBANDS = -2613.12694794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25686532 eV energy without entropy = -444.20217555 energy(sigma->0) = -444.23863539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3809822E-04 (-0.3235933E-05) number of electron 325.9999879 magnetization augmentation part 9.1792186 magnetization Broyden mixing: rms(total) = 0.84095E-03 rms(broyden)= 0.75822E-03 rms(prec ) = 0.85746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 7.1758 2.9508 2.3115 2.3115 2.0067 2.0067 1.2383 0.9933 0.9933 0.8971 0.8971 0.9871 0.9871 0.9290 0.8072 0.8072 0.7209 0.7209 0.5348 0.5348 0.5861 0.4215 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37359.57228231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13370257 PAW double counting = 34741.53712190 -34072.01142178 entropy T*S EENTRO = -0.05533097 eigenvalues EBANDS = -2613.13318181 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25690342 eV energy without entropy = -444.20157245 energy(sigma->0) = -444.23845976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.6812537E-04 (-0.1372919E-05) number of electron 325.9999879 magnetization augmentation part 9.1797694 magnetization Broyden mixing: rms(total) = 0.29249E-02 rms(broyden)= 0.29101E-02 rms(prec ) = 0.31886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 7.2610 3.1884 2.4977 2.4977 1.8237 1.8237 1.0105 1.0105 0.8945 0.8945 1.0699 1.0699 1.0871 1.0119 1.0119 0.7762 0.7762 0.7151 0.7151 0.5348 0.5348 0.5862 0.4215 0.3019 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37359.53824698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13303741 PAW double counting = 34740.36789008 -34070.84180170 entropy T*S EENTRO = -0.05570915 eigenvalues EBANDS = -2613.16663019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25697154 eV energy without entropy = -444.20126240 energy(sigma->0) = -444.23840183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.6048453E-05 (-0.6060897E-06) number of electron 325.9999879 magnetization augmentation part 9.1797694 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22686.96261478 -Hartree energ DENC = -37359.51723307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13314325 PAW double counting = 34740.82148347 -34071.29577308 entropy T*S EENTRO = -0.05539452 eigenvalues EBANDS = -2613.18769263 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25697759 eV energy without entropy = -444.20158308 energy(sigma->0) = -444.23851275 -------------------------------------------------------------------------------------------------------- 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 -89.9267 2 -89.9539 3 -89.9249 4 -89.9236 5 -90.0623 6 -90.0727 7 -89.7918 8 -90.2603 9 -89.7865 10 -90.2542 11 -90.4729 12 -89.8915 13 -89.9263 14 -89.9016 15 -89.9785 16 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0.137E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50083 7.77692 0.68286 0.003438 0.004363 -0.002433 6.50469 9.75390 4.81972 -0.011669 0.017419 0.002667 0.75332 7.77530 2.09183 0.002831 -0.001085 0.007331 0.75542 9.70379 3.44515 -0.002843 0.015567 0.007375 6.55759 13.70613 4.73339 0.014991 -0.007587 -0.001058 0.79638 13.61314 3.33267 -0.064954 -0.033755 -0.051295 6.51146 11.61692 0.69900 -0.007944 0.000757 0.016324 6.47546 5.80698 4.79222 0.003889 -0.000218 0.002674 0.76356 11.61074 2.09349 -0.024958 -0.002635 -0.035076 0.72706 5.78805 3.40183 0.002869 -0.001116 0.001035 2.58048 16.67448 5.66779 0.004528 -0.022879 -0.006810 6.50400 7.79200 6.11766 0.002880 -0.003386 -0.000119 6.50650 9.71401 10.17612 0.009442 0.038966 -0.002998 0.75709 7.80424 7.51875 0.004552 0.009381 0.007861 0.76221 9.78642 8.80310 -0.003709 -0.015433 -0.001277 6.51114 13.61781 10.27914 0.043916 -0.011719 0.045954 0.77595 13.72088 8.92130 -0.035746 -0.045093 0.067771 6.51414 11.75183 6.09752 -0.003236 0.003428 -0.013176 6.47516 5.78637 10.21670 0.004389 -0.004421 -0.003384 0.76010 11.78624 7.51558 -0.003092 -0.030980 -0.024325 0.72860 5.80801 8.83092 0.003473 0.010032 -0.010762 2.66920 7.77663 0.68300 -0.002913 -0.008227 -0.005484 2.67200 9.75991 4.81868 0.007331 -0.011189 -0.002995 4.58488 7.77552 2.09082 -0.002206 0.012550 0.013557 4.58955 9.70381 3.44528 0.000929 0.028571 0.002020 2.71513 13.67251 4.70226 -0.022386 0.150523 0.089604 4.64129 13.63336 3.34201 0.063445 -0.020689 -0.014004 2.68337 11.60509 0.71754 0.017801 -0.020053 0.031367 2.64377 5.80233 4.79034 0.002465 0.011127 0.006094 4.60300 11.62015 2.10342 0.035230 0.000063 -0.029039 4.55997 5.79026 3.40210 -0.000010 -0.005678 0.000296 2.67080 7.79159 6.11429 0.000647 0.003139 -0.008339 2.67729 9.71538 10.18085 -0.010225 0.001869 -0.008863 4.58644 7.79827 7.51627 -0.002330 -0.001115 -0.001689 4.59030 9.77311 8.80269 0.001917 0.000160 -0.007843 2.67388 13.59300 10.31027 0.011169 -0.012223 0.031285 4.57100 13.67621 8.92309 0.059853 0.036706 -0.010475 2.67493 11.75732 6.09905 -0.000673 -0.108826 0.029673 2.64404 5.78553 10.21736 -0.002449 -0.003022 0.000544 4.59377 11.76314 7.50492 0.004292 -0.039829 -0.000654 4.55952 5.80529 8.83000 -0.001197 0.003576 -0.007159 4.61912 16.71657 8.02067 0.005544 0.119981 -0.204075 2.71565 15.02196 5.64110 -0.031197 0.186125 -0.122644 0.85383 14.93175 2.29376 -0.000146 0.011550 0.001686 2.55928 4.50523 5.86522 0.002317 0.009598 -0.001528 0.64110 4.48014 2.34015 0.001428 0.000921 0.000174 2.77755 14.90753 0.50835 0.015038 0.030951 0.020077 0.97913 15.16629 8.15587 -0.028056 -0.036036 0.009817 2.55781 4.48110 0.44557 0.002155 -0.002204 -0.000200 0.64356 4.52187 7.74307 0.003000 0.002979 0.003131 6.54372 15.03944 5.70358 -0.019494 -0.030628 0.030432 4.70770 14.93687 2.28852 -0.005380 0.006571 0.020441 6.38951 4.51115 5.86820 0.002960 -0.001890 -0.001581 4.47496 4.48338 2.33949 0.001479 -0.006008 0.000696 6.60276 14.93022 0.48658 0.001463 0.033955 -0.012543 4.56172 15.06869 8.05741 -0.035842 0.107353 -0.003797 6.39026 4.48207 0.44487 -0.000181 -0.003040 0.000077 4.47434 4.51684 7.74533 0.003536 -0.000325 0.001065 0.08947 15.03081 1.63968 -0.003922 -0.002334 0.009647 7.15049 4.42432 6.51932 0.000902 -0.002873 -0.001308 1.40005 4.38835 1.68913 0.001166 -0.003190 0.000646 2.01098 15.03911 1.15111 -0.017633 0.004305 0.010008 0.23268 15.76421 7.96260 -0.096307 0.098951 -0.009482 7.14886 4.39086 1.09657 0.000994 -0.003856 -0.000856 1.40563 4.43003 7.09378 -0.000374 -0.001464 0.003101 7.20871 15.75784 5.63261 -0.019422 0.050456 -0.045833 3.93208 15.04262 1.64877 -0.003502 0.010699 0.000176 3.31950 4.41670 6.51676 0.000587 0.001958 -0.002972 5.23336 4.39194 1.68780 0.002037 -0.004468 -0.000189 5.83784 15.04877 1.13887 0.004805 -0.011164 -0.014339 3.31669 4.39032 1.09681 0.001923 -0.003674 0.000064 5.23582 4.42783 7.09494 0.001871 -0.002574 0.001054 3.34349 18.89167 7.09323 -0.124862 0.914088 0.140046 3.57770 17.34849 6.84582 0.219412 -0.026756 -0.291144 6.16538 17.08676 7.80876 0.049898 -0.028866 0.004511 2.76899 17.19979 4.17972 0.025169 -0.115369 -0.020247 4.26960 17.22726 9.49550 -0.023423 -0.048915 -0.151006 0.99773 16.93171 5.95825 0.246098 -0.012721 -0.045753 3.18048 19.83827 7.34544 -0.269221 -0.194261 0.332538 4.55732 18.88516 5.53057 -0.018557 -0.984862 0.225938 ----------------------------------------------------------------------------------- total drift: 0.006321 0.018098 0.026097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2569775911 eV energy without entropy= -444.2015830750 energy(sigma->0) = -444.23851275 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.723 0.925 0.061 1.710 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.921 0.166 1.793 6 0.711 0.925 0.153 1.789 7 0.726 0.934 0.058 1.719 8 0.706 0.915 0.149 1.770 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.624 0.938 0.469 2.031 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.920 0.060 1.704 16 0.711 0.921 0.152 1.785 17 0.706 0.924 0.167 1.797 18 0.726 0.918 0.055 1.699 19 0.706 0.917 0.149 1.773 20 0.727 0.914 0.055 1.696 21 0.706 0.915 0.149 1.769 22 0.725 0.925 0.057 1.706 23 0.723 0.924 0.060 1.708 24 0.725 0.925 0.057 1.706 25 0.723 0.931 0.062 1.716 26 0.705 0.920 0.171 1.796 27 0.711 0.921 0.153 1.785 28 0.726 0.941 0.060 1.727 29 0.706 0.914 0.148 1.769 30 0.726 0.935 0.058 1.720 31 0.706 0.916 0.149 1.772 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.930 0.155 1.796 37 0.704 0.920 0.172 1.796 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.624 0.945 0.479 2.047 43 1.239 2.962 0.005 4.206 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.246 2.943 0.010 4.199 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.945 0.010 4.198 52 1.247 2.937 0.009 4.193 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.237 2.968 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.136 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 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.129 0.007 0.000 0.136 74 0.997 2.097 0.006 3.100 75 1.473 3.753 0.005 5.231 76 1.475 3.748 0.006 5.230 77 1.475 3.747 0.006 5.227 78 1.472 3.752 0.005 5.228 79 1.473 3.732 0.006 5.211 80 1.495 3.570 0.001 5.066 -------------------------------------------------- tot 61.82 110.33 5.01 177.16 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 788.812 User time (sec): 787.000 System time (sec): 1.812 Elapsed time (sec): 788.929 Maximum memory used (kb): 1593160. Average memory used (kb): N/A Minor page faults: 172958 Major page faults: 0 Voluntary context switches: 8823