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 20:57:16 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 3 2.38 24 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 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.103 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 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 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 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 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.102 0.542 0.824- 48 1.65 36 2.35 16 2.35 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 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 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 2 2.36 24 2.36 23 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 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 2.37 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 34 2.37 14 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 33 2.36 13 2.36 40 2.37 36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.598 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 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 39 2.36 19 2.36 34 2.39 42 0.596 0.659 0.743- 77 1.60 75 1.62 56 1.64 74 1.68 43 0.354 0.593 0.523- 11 1.64 26 1.65 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 1.68 48 0.128 0.599 0.754- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.594 0.527- 66 0.99 5 1.65 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 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.594 0.594 0.744- 42 1.64 37 1.64 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 0.011 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 0.029 0.622 0.735- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.940 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 0.439 0.726 0.651- 74 1.08 74 0.451 0.684 0.643- 73 1.08 11 1.68 42 1.68 75 0.798 0.675 0.719- 42 1.62 76 0.363 0.680 0.393- 11 1.60 77 0.560 0.680 0.880- 42 1.60 78 0.125 0.668 0.547- 11 1.62 79 0.453 0.785 0.641- 80 0.581 0.766 0.513- 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) 0.848438270 0.307140870 0.063054170 0.848947810 0.385234360 0.444864550 0.098416520 0.307052310 0.193034720 0.098702200 0.383287750 0.317994360 0.855938020 0.541041040 0.436677290 0.103402900 0.537547570 0.307620490 0.850483210 0.458928730 0.064558130 0.845151940 0.229345140 0.442135770 0.099633850 0.458545210 0.193180300 0.095029020 0.228583670 0.314001200 0.332846360 0.657058950 0.528841970 0.848865720 0.307694990 0.564624850 0.849303320 0.383814420 0.939070060 0.099008550 0.308295850 0.693824340 0.099479620 0.386601070 0.812254730 0.850577980 0.537775910 0.948658040 0.101912460 0.541721420 0.824188410 0.850162940 0.464015130 0.562868280 0.845096950 0.228505950 0.942615090 0.099172300 0.465460310 0.693412770 0.095223390 0.229416070 0.814850320 0.348328630 0.307063460 0.063048520 0.348714170 0.385482840 0.444771110 0.598314170 0.307096500 0.192993910 0.598955310 0.383438470 0.317896560 0.354191330 0.539901090 0.433883930 0.606491740 0.538344030 0.308632940 0.350322030 0.458186410 0.066767270 0.345093110 0.229238150 0.442017620 0.601484410 0.459011030 0.193611730 0.595111320 0.228658870 0.314048120 0.348666390 0.307775370 0.564182730 0.349309230 0.383700880 0.939449560 0.598560510 0.307931250 0.693517570 0.599103180 0.385855070 0.812290220 0.349619620 0.536556620 0.951825080 0.597618500 0.539284570 0.824623350 0.348874530 0.463985520 0.563169150 0.345143240 0.228468120 0.942689820 0.599358600 0.464175400 0.692385450 0.595080750 0.229278740 0.814761210 0.596488120 0.658840740 0.743078390 0.353960460 0.592781740 0.522757990 0.111208990 0.589772760 0.211820730 0.334174270 0.177928580 0.541090870 0.083844240 0.176876100 0.216031010 0.362833180 0.588761110 0.047125010 0.127974090 0.598847940 0.753572760 0.333990610 0.176907420 0.041033580 0.084203220 0.178545610 0.714551650 0.853551890 0.593532800 0.526932690 0.614315340 0.590147910 0.211803270 0.833978860 0.178092020 0.541345700 0.584148180 0.176999820 0.215964660 0.861656600 0.589835860 0.044857370 0.594483610 0.594205390 0.743647290 0.834051410 0.176939800 0.040954340 0.584108130 0.178312780 0.714770310 0.011488670 0.593301380 0.151311510 0.933199870 0.174783280 0.601520820 0.182792640 0.173359980 0.155839820 0.262457070 0.593767540 0.106248140 0.028582090 0.622167600 0.735438590 0.932990600 0.173456780 0.101182570 0.183538560 0.175024790 0.654516220 0.940135880 0.622136300 0.519108690 0.513108180 0.593928090 0.152538680 0.433311590 0.174496560 0.601273140 0.683063240 0.173526930 0.155725700 0.761646870 0.594193670 0.104922010 0.432927850 0.173454350 0.101256850 0.683372180 0.174919980 0.654637200 0.438841000 0.726287720 0.650938990 0.450734730 0.683858990 0.643153120 0.797549780 0.675007170 0.719158150 0.363433260 0.680084580 0.393346830 0.560478230 0.679708150 0.880360670 0.125455300 0.667954450 0.546961810 0.453156600 0.784789060 0.641323510 0.580673130 0.766399460 0.513255120 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) 0.84843827 0.30714087 0.06305417 0.84894781 0.38523436 0.44486455 0.09841652 0.30705231 0.19303472 0.09870220 0.38328775 0.31799436 0.85593802 0.54104104 0.43667729 0.10340290 0.53754757 0.30762049 0.85048321 0.45892873 0.06455813 0.84515194 0.22934514 0.44213577 0.09963385 0.45854521 0.19318030 0.09502902 0.22858367 0.31400120 0.33284636 0.65705895 0.52884197 0.84886572 0.30769499 0.56462485 0.84930332 0.38381442 0.93907006 0.09900855 0.30829585 0.69382434 0.09947962 0.38660107 0.81225473 0.85057798 0.53777591 0.94865804 0.10191246 0.54172142 0.82418841 0.85016294 0.46401513 0.56286828 0.84509695 0.22850595 0.94261509 0.09917230 0.46546031 0.69341277 0.09522339 0.22941607 0.81485032 0.34832863 0.30706346 0.06304852 0.34871417 0.38548284 0.44477111 0.59831417 0.30709650 0.19299391 0.59895531 0.38343847 0.31789656 0.35419133 0.53990109 0.43388393 0.60649174 0.53834403 0.30863294 0.35032203 0.45818641 0.06676727 0.34509311 0.22923815 0.44201762 0.60148441 0.45901103 0.19361173 0.59511132 0.22865887 0.31404812 0.34866639 0.30777537 0.56418273 0.34930923 0.38370088 0.93944956 0.59856051 0.30793125 0.69351757 0.59910318 0.38585507 0.81229022 0.34961962 0.53655662 0.95182508 0.59761850 0.53928457 0.82462335 0.34887453 0.46398552 0.56316915 0.34514324 0.22846812 0.94268982 0.59935860 0.46417540 0.69238545 0.59508075 0.22927874 0.81476121 0.59648812 0.65884074 0.74307839 0.35396046 0.59278174 0.52275799 0.11120899 0.58977276 0.21182073 0.33417427 0.17792858 0.54109087 0.08384424 0.17687610 0.21603101 0.36283318 0.58876111 0.04712501 0.12797409 0.59884794 0.75357276 0.33399061 0.17690742 0.04103358 0.08420322 0.17854561 0.71455165 0.85355189 0.59353280 0.52693269 0.61431534 0.59014791 0.21180327 0.83397886 0.17809202 0.54134570 0.58414818 0.17699982 0.21596466 0.86165660 0.58983586 0.04485737 0.59448361 0.59420539 0.74364729 0.83405141 0.17693980 0.04095434 0.58410813 0.17831278 0.71477031 0.01148867 0.59330138 0.15131151 0.93319987 0.17478328 0.60152082 0.18279264 0.17335998 0.15583982 0.26245707 0.59376754 0.10624814 0.02858209 0.62216760 0.73543859 0.93299060 0.17345678 0.10118257 0.18353856 0.17502479 0.65451622 0.94013588 0.62213630 0.51910869 0.51310818 0.59392809 0.15253868 0.43331159 0.17449656 0.60127314 0.68306324 0.17352693 0.15572570 0.76164687 0.59419367 0.10492201 0.43292785 0.17345435 0.10125685 0.68337218 0.17491998 0.65463720 0.43884100 0.72628772 0.65093899 0.45073473 0.68385899 0.64315312 0.79754978 0.67500717 0.71915815 0.36343326 0.68008458 0.39334683 0.56047823 0.67970815 0.88036067 0.12545530 0.66795445 0.54696181 0.45315660 0.78478906 0.64132351 0.58067313 0.76639946 0.51325512 position of ions in cartesian coordinates (Angst): 6.50166731 7.77871110 0.68333443 6.50557196 9.75652245 4.82111279 0.75417563 7.77646821 2.09196745 0.75636483 9.70722221 3.44618756 6.55913864 13.70251359 4.73238533 0.79238676 13.61403727 3.33376323 6.51733789 11.62292080 0.69963324 6.47648383 5.80844088 4.79154029 0.76350416 11.61320770 2.09354514 0.72821688 5.78915574 3.40291264 2.55063494 16.64080638 5.73119793 6.50494290 7.79274486 6.11898630 6.50829627 9.72056076 10.17694640 0.75871242 7.80796236 7.51915477 0.76232228 9.79113602 8.80261570 6.51806412 13.61982025 10.28085383 0.78096537 13.71974503 8.93194409 6.51488363 11.75173999 6.09994990 6.47606244 5.78718739 10.21536481 0.75996725 11.78834090 7.51469448 0.72970636 5.81023727 8.83074478 2.66927712 7.77675060 0.68327320 2.67223156 9.76281550 4.82010016 4.58494132 7.77758738 2.09152518 4.58985444 9.71103938 3.44512767 2.71420358 13.67364299 4.70211296 4.64760685 13.63420857 3.34473542 2.68455275 11.60412066 0.72357426 2.64448301 5.80573123 4.79025987 4.60923518 11.62500515 2.09822066 4.56039756 5.79106027 3.40342113 2.67186541 7.79478058 6.11419493 2.67679156 9.71768523 10.18105914 4.58682904 7.79872842 7.51583022 4.59098758 9.77224267 8.80300031 2.67917011 13.58894027 10.31517587 4.57961033 13.65802888 8.93665765 2.67346041 11.75099008 6.10321050 2.64486716 5.78622930 10.21617468 4.59294489 11.75579902 7.50356114 4.56016330 5.80675922 8.82977907 4.57094811 16.68593235 8.05293371 2.71243440 15.01290890 5.66526425 0.85220561 14.93670287 2.29555632 2.56081085 4.50625480 5.86394244 0.64250680 4.47959948 2.34118422 2.78042694 14.91108162 0.51070599 0.98067825 15.16654270 8.16666393 2.55940344 4.48039270 0.44469158 0.64525770 4.52188183 7.74378201 6.54085349 15.03193040 5.71050656 4.70755988 14.94620400 2.29536711 6.39086340 4.51039412 5.86670410 4.47638592 4.48273284 2.34046517 6.60296069 14.93830096 0.48613098 4.55558735 15.04896455 8.05909903 6.39141936 4.48121276 0.44383283 4.47607901 4.51598513 7.74615169 0.08803883 15.02606941 1.63980217 7.15120392 4.42659631 6.51883752 1.40075828 4.39054953 1.68887665 2.01123477 15.03787547 1.15143872 0.21902741 15.75714107 7.97013921 7.14960027 4.39300110 1.09654182 1.40647434 4.43271284 7.09316245 7.20435526 15.75634836 5.62571584 3.93199929 15.04194159 1.65310134 3.32051005 4.41933478 6.51615335 5.23438191 4.39477773 1.68763990 5.83657613 15.04866773 1.13706710 3.31756941 4.39293956 1.09734681 5.23674935 4.43005840 7.09447354 3.36288247 18.39410805 7.05439508 3.45402531 17.31954955 6.97001758 6.11170372 17.09536659 7.79370385 2.78502541 17.22395809 4.26280187 4.29500072 17.21442455 9.54069747 0.96137651 16.91674799 5.92756735 3.47258434 19.87572469 6.95018962 4.44975626 19.40998600 5.56227918 -------------------------------------------------------------------------------------------------------- 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 4216 (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) : 0.2097661E+04 (-0.1159885E+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 = 22450.44511096 -Hartree energ DENC = -36634.77588846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70357947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01153883 eigenvalues EBANDS = -527.81070770 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.66098599 eV energy without entropy = 2097.64944716 energy(sigma->0) = 2097.65713972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2236262E+04 (-0.2145497E+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 = 22450.44511096 -Hartree energ DENC = -36634.77588846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70357947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00418491 eigenvalues EBANDS = -2764.06571882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.60137906 eV energy without entropy = -138.60556397 energy(sigma->0) = -138.60277403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3251457E+03 (-0.3195052E+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 = 22450.44511096 -Hartree energ DENC = -36634.77588846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70357947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03128514 eigenvalues EBANDS = -3089.17593286 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.74706315 eV energy without entropy = -463.71577801 energy(sigma->0) = -463.73663477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1307080E+02 (-0.1302709E+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 = 22450.44511096 -Hartree energ DENC = -36634.77588846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70357947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03017846 eigenvalues EBANDS = -3102.24783481 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.81785842 eV energy without entropy = -476.78767996 energy(sigma->0) = -476.80779893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4475950E+00 (-0.4473835E+00) number of electron 325.9999787 magnetization augmentation part 12.3219862 magnetization Broyden mixing: rms(total) = 0.43220E+01 rms(broyden)= 0.43189E+01 rms(prec ) = 0.45244E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -36634.77588846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.70357947 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03028644 eigenvalues EBANDS = -3102.69532179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.26545337 eV energy without entropy = -477.23516693 energy(sigma->0) = -477.25535789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2377736E+02 (-0.1479145E+02) number of electron 325.9999836 magnetization augmentation part 7.8908985 magnetization Broyden mixing: rms(total) = 0.42182E+01 rms(broyden)= 0.42160E+01 rms(prec ) = 0.46266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5215 0.5215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37025.18525443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.81882153 PAW double counting = 19948.17509869 -19279.68482990 entropy T*S EENTRO = 0.01895123 eigenvalues EBANDS = -2708.95786288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.48809059 eV energy without entropy = -453.50704182 energy(sigma->0) = -453.49440767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2081731E+00 (-0.8333204E+01) number of electron 325.9999819 magnetization augmentation part 9.5939793 magnetization Broyden mixing: rms(total) = 0.21871E+01 rms(broyden)= 0.21838E+01 rms(prec ) = 0.23232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 1.1563 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37059.12656831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.38962166 PAW double counting = 23429.95166456 -22759.57010091 entropy T*S EENTRO = -0.02173787 eigenvalues EBANDS = -2675.64612797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.69626368 eV energy without entropy = -453.67452581 energy(sigma->0) = -453.68901772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6490454E+01 (-0.1000202E+01) number of electron 325.9999821 magnetization augmentation part 9.6281479 magnetization Broyden mixing: rms(total) = 0.13578E+01 rms(broyden)= 0.13577E+01 rms(prec ) = 0.14925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1078 0.3947 0.9511 1.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37107.01725232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.18882932 PAW double counting = 28979.23002883 -28309.79150268 entropy T*S EENTRO = -0.01603803 eigenvalues EBANDS = -2625.12686000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.20580971 eV energy without entropy = -447.18977168 energy(sigma->0) = -447.20046370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1068151E+00 (-0.2236011E+01) number of electron 325.9999839 magnetization augmentation part 8.8284143 magnetization Broyden mixing: rms(total) = 0.11882E+01 rms(broyden)= 0.11780E+01 rms(prec ) = 0.12399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 1.9574 0.9646 0.3847 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37132.97231664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43912916 PAW double counting = 34742.04051571 -34073.67086346 entropy T*S EENTRO = 0.04327158 eigenvalues EBANDS = -2604.30571609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.09899458 eV energy without entropy = -447.14226616 energy(sigma->0) = -447.11341844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.8327458E+00 (-0.3476120E+00) number of electron 325.9999846 magnetization augmentation part 8.7825535 magnetization Broyden mixing: rms(total) = 0.10910E+01 rms(broyden)= 0.10903E+01 rms(prec ) = 0.11495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8488 1.8832 0.9687 0.3935 0.4994 0.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37133.71960629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.44149648 PAW double counting = 34812.90882343 -34144.29751602 entropy T*S EENTRO = 0.02831031 eigenvalues EBANDS = -2602.95474186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26624879 eV energy without entropy = -446.29455910 energy(sigma->0) = -446.27568556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.7907669E+00 (-0.6169257E-01) number of electron 325.9999839 magnetization augmentation part 8.8489707 magnetization Broyden mixing: rms(total) = 0.93120E+00 rms(broyden)= 0.93090E+00 rms(prec ) = 0.98716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9686 1.5062 1.3004 1.3004 0.8943 0.4240 0.3865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37133.04991596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.11410887 PAW double counting = 34387.01793015 -33718.05444672 entropy T*S EENTRO = 0.00429520 eigenvalues EBANDS = -2602.83443863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47548194 eV energy without entropy = -445.47977714 energy(sigma->0) = -445.47691367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.3430559E-01 (-0.8617585E+00) number of electron 325.9999819 magnetization augmentation part 9.6667947 magnetization Broyden mixing: rms(total) = 0.11505E+01 rms(broyden)= 0.11393E+01 rms(prec ) = 0.12661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 2.2734 0.8569 0.8569 0.9831 0.9831 0.3817 0.3817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37140.65129448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.21428456 PAW double counting = 33269.91480229 -32600.12873499 entropy T*S EENTRO = -0.00667405 eigenvalues EBANDS = -2595.11054484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44117635 eV energy without entropy = -445.43450230 energy(sigma->0) = -445.43895167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1086195E+01 (-0.1285438E+00) number of electron 325.9999846 magnetization augmentation part 8.9492100 magnetization Broyden mixing: rms(total) = 0.57275E+00 rms(broyden)= 0.55633E+00 rms(prec ) = 0.60542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 2.3590 0.9214 0.9214 0.8776 0.8776 0.3993 0.3993 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37142.36217457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89519061 PAW double counting = 34614.57323408 -33945.10124021 entropy T*S EENTRO = 0.02091955 eigenvalues EBANDS = -2593.70789596 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35498134 eV energy without entropy = -444.37590089 energy(sigma->0) = -444.36195452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1798746E+00 (-0.5401161E-01) number of electron 325.9999840 magnetization augmentation part 9.0811585 magnetization Broyden mixing: rms(total) = 0.19906E+00 rms(broyden)= 0.19871E+00 rms(prec ) = 0.21190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 2.3480 1.2002 1.2002 0.9566 0.6075 0.6075 0.5424 0.3731 0.3731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37146.16384112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88992646 PAW double counting = 34590.44999950 -33920.93740887 entropy T*S EENTRO = -0.02161092 eigenvalues EBANDS = -2589.71915699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17510677 eV energy without entropy = -444.15349585 energy(sigma->0) = -444.16790313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.4444679E-02 (-0.6423687E-02) number of electron 325.9999837 magnetization augmentation part 9.1361116 magnetization Broyden mixing: rms(total) = 0.10508E+00 rms(broyden)= 0.10430E+00 rms(prec ) = 0.10783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0025 2.4677 1.4858 1.4858 0.9879 0.9879 0.6916 0.6916 0.4884 0.3690 0.3690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37148.47915654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89802164 PAW double counting = 34614.08575841 -33944.51867391 entropy T*S EENTRO = -0.02655329 eigenvalues EBANDS = -2587.45704357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17066209 eV energy without entropy = -444.14410880 energy(sigma->0) = -444.16181099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.3812405E-01 (-0.4160589E-02) number of electron 325.9999834 magnetization augmentation part 9.2430537 magnetization Broyden mixing: rms(total) = 0.21310E+00 rms(broyden)= 0.21125E+00 rms(prec ) = 0.23491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0304 2.3749 2.1303 1.1608 1.1608 1.0629 0.9978 0.6222 0.6222 0.4701 0.3662 0.3662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37153.31051446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04068698 PAW double counting = 34727.95471027 -34058.34602343 entropy T*S EENTRO = -0.06279542 eigenvalues EBANDS = -2582.81183525 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20878614 eV energy without entropy = -444.14599072 energy(sigma->0) = -444.18785433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1736524E-01 (-0.1355402E-02) number of electron 325.9999837 magnetization augmentation part 9.1518595 magnetization Broyden mixing: rms(total) = 0.46494E-01 rms(broyden)= 0.43722E-01 rms(prec ) = 0.46292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0189 2.3618 1.7393 1.7393 1.1189 1.1189 0.8497 0.8497 0.6237 0.6237 0.4685 0.3664 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37154.05507289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12218157 PAW double counting = 34766.32352030 -34096.71596977 entropy T*S EENTRO = -0.03488530 eigenvalues EBANDS = -2582.15817998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19142090 eV energy without entropy = -444.15653560 energy(sigma->0) = -444.17979247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.9353815E-02 (-0.4202182E-03) number of electron 325.9999836 magnetization augmentation part 9.1712595 magnetization Broyden mixing: rms(total) = 0.61188E-01 rms(broyden)= 0.61159E-01 rms(prec ) = 0.67225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0798 2.2287 2.2287 2.0732 1.2149 1.2149 0.9066 0.9066 0.8008 0.6330 0.6330 0.4647 0.3661 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37154.66271659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12903728 PAW double counting = 34772.90643557 -34103.29617085 entropy T*S EENTRO = -0.04186214 eigenvalues EBANDS = -2581.56248315 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20077472 eV energy without entropy = -444.15891258 energy(sigma->0) = -444.18682067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.2864299E-03 (-0.4946094E-03) number of electron 325.9999837 magnetization augmentation part 9.1416608 magnetization Broyden mixing: rms(total) = 0.18750E-01 rms(broyden)= 0.17614E-01 rms(prec ) = 0.19031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 2.7582 2.0177 2.0177 1.1581 1.1581 1.2537 1.0209 0.6339 0.6339 0.7169 0.7169 0.4623 0.3661 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37155.87036035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18794493 PAW double counting = 34803.16957600 -34133.57410953 entropy T*S EENTRO = -0.03077190 eigenvalues EBANDS = -2580.40975261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20048829 eV energy without entropy = -444.16971639 energy(sigma->0) = -444.19023099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2361307E-02 (-0.1417896E-03) number of electron 325.9999838 magnetization augmentation part 9.1346182 magnetization Broyden mixing: rms(total) = 0.29520E-01 rms(broyden)= 0.29370E-01 rms(prec ) = 0.32334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0816 2.8818 2.1831 1.2454 1.2454 1.3406 1.3406 1.1678 0.8557 0.8557 0.6305 0.6305 0.6490 0.4651 0.3661 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37156.46746772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21620602 PAW double counting = 34826.25639566 -34156.66938184 entropy T*S EENTRO = -0.02813287 eigenvalues EBANDS = -2579.83745401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20284959 eV energy without entropy = -444.17471672 energy(sigma->0) = -444.19347197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.7821163E-05 (-0.8003069E-04) number of electron 325.9999837 magnetization augmentation part 9.1507842 magnetization Broyden mixing: rms(total) = 0.10788E-01 rms(broyden)= 0.10301E-01 rms(prec ) = 0.11814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0938 2.8750 2.1142 2.1142 1.2603 1.2603 1.0550 1.0550 0.6311 0.6311 0.8951 0.8951 0.7589 0.7589 0.4643 0.3661 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37156.89408160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21742081 PAW double counting = 34824.33634334 -34154.75066851 entropy T*S EENTRO = -0.03426818 eigenvalues EBANDS = -2579.40457279 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20284177 eV energy without entropy = -444.16857359 energy(sigma->0) = -444.19141904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1171228E-02 (-0.1930045E-04) number of electron 325.9999837 magnetization augmentation part 9.1434208 magnetization Broyden mixing: rms(total) = 0.81037E-02 rms(broyden)= 0.80314E-02 rms(prec ) = 0.91418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 3.6614 2.5539 2.5539 1.1815 1.1815 1.2741 1.2741 1.2397 0.6319 0.6319 0.8830 0.8830 0.7335 0.7335 0.4648 0.3661 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37157.18938477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22735363 PAW double counting = 34832.08714219 -34162.50907468 entropy T*S EENTRO = -0.03150153 eigenvalues EBANDS = -2579.11553301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20401300 eV energy without entropy = -444.17251147 energy(sigma->0) = -444.19351249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2555399E-02 (-0.7104006E-04) number of electron 325.9999837 magnetization augmentation part 9.1516461 magnetization Broyden mixing: rms(total) = 0.14148E-01 rms(broyden)= 0.14011E-01 rms(prec ) = 0.15609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 3.5432 2.8072 2.2294 1.4600 1.1804 1.1804 1.1988 1.1988 0.6316 0.6316 0.7701 0.7701 0.8762 0.8556 0.3661 0.3661 0.4650 0.5313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.42944053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24456733 PAW double counting = 34837.92295880 -34168.35516582 entropy T*S EENTRO = -0.03471605 eigenvalues EBANDS = -2577.88175730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20656840 eV energy without entropy = -444.17185235 energy(sigma->0) = -444.19499638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2863761E-04 (-0.1249405E-04) number of electron 325.9999837 magnetization augmentation part 9.1529558 magnetization Broyden mixing: rms(total) = 0.14384E-01 rms(broyden)= 0.14379E-01 rms(prec ) = 0.15965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 4.0883 2.7659 2.3924 1.2777 1.2777 1.2374 1.2374 0.9852 0.9852 0.8898 0.8898 0.6317 0.6317 0.7773 0.3661 0.3661 0.4648 0.6509 0.6509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.44792633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24028470 PAW double counting = 34834.31597089 -34164.74710989 entropy T*S EENTRO = -0.03479755 eigenvalues EBANDS = -2577.85994676 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20653976 eV energy without entropy = -444.17174221 energy(sigma->0) = -444.19494058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2334869E-03 (-0.8899704E-05) number of electron 325.9999837 magnetization augmentation part 9.1454211 magnetization Broyden mixing: rms(total) = 0.35947E-02 rms(broyden)= 0.31817E-02 rms(prec ) = 0.35634E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 4.8601 2.7318 1.9300 1.9300 1.3353 1.3353 1.0583 1.0583 0.9914 0.9914 0.6319 0.6319 0.9291 0.9291 0.3661 0.3661 0.4648 0.6709 0.6709 0.7101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.67246145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24851780 PAW double counting = 34841.29639102 -34171.73110486 entropy T*S EENTRO = -0.03196195 eigenvalues EBANDS = -2577.64313897 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20677325 eV energy without entropy = -444.17481130 energy(sigma->0) = -444.19611926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4153073E-03 (-0.7048902E-05) number of electron 325.9999837 magnetization augmentation part 9.1446537 magnetization Broyden mixing: rms(total) = 0.47069E-02 rms(broyden)= 0.46791E-02 rms(prec ) = 0.51487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 4.9501 2.8025 2.1867 2.1867 1.3413 1.3413 1.0287 1.0287 1.1344 1.1344 0.6320 0.6320 0.3661 0.3661 0.4648 0.8876 0.8876 0.6795 0.6795 0.8666 0.7411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.77507655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24760850 PAW double counting = 34842.44460190 -34172.87785206 entropy T*S EENTRO = -0.03172362 eigenvalues EBANDS = -2577.54173189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20718856 eV energy without entropy = -444.17546493 energy(sigma->0) = -444.19661401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.9152864E-04 (-0.1732313E-05) number of electron 325.9999837 magnetization augmentation part 9.1445122 magnetization Broyden mixing: rms(total) = 0.46208E-02 rms(broyden)= 0.46191E-02 rms(prec ) = 0.51005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 5.8106 2.7176 2.4262 2.4262 1.2687 1.2687 1.2932 1.2932 1.0283 1.0283 0.6319 0.6319 0.9143 0.9143 0.9016 0.9016 0.3661 0.3661 0.4648 0.7122 0.6749 0.6749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.79311214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24500889 PAW double counting = 34841.23475780 -34171.66623485 entropy T*S EENTRO = -0.03171595 eigenvalues EBANDS = -2577.52296900 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20728008 eV energy without entropy = -444.17556413 energy(sigma->0) = -444.19670810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.4534297E-04 (-0.1457192E-05) number of electron 325.9999837 magnetization augmentation part 9.1459212 magnetization Broyden mixing: rms(total) = 0.17030E-02 rms(broyden)= 0.16785E-02 rms(prec ) = 0.18322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 6.2776 2.8267 2.3711 2.3711 1.7753 1.2771 1.2771 1.1729 1.1729 1.0391 1.0391 1.0259 0.6319 0.6319 0.8678 0.8678 0.3661 0.3661 0.4648 0.7595 0.7595 0.6613 0.6613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.82966663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24309418 PAW double counting = 34839.80948813 -34170.23946301 entropy T*S EENTRO = -0.03223290 eigenvalues EBANDS = -2577.48553036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20732543 eV energy without entropy = -444.17509253 energy(sigma->0) = -444.19658113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.4327145E-04 (-0.5173074E-06) number of electron 325.9999837 magnetization augmentation part 9.1463755 magnetization Broyden mixing: rms(total) = 0.68166E-03 rms(broyden)= 0.66130E-03 rms(prec ) = 0.70632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 6.6381 2.7009 2.7009 2.2604 2.2604 1.3319 1.3319 1.2283 1.2283 1.0651 1.0651 1.0751 0.6319 0.6319 0.8606 0.8606 0.8721 0.8721 0.6701 0.6701 0.3661 0.3661 0.4648 0.6997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.85341415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24264757 PAW double counting = 34839.05454000 -34169.48426180 entropy T*S EENTRO = -0.03241069 eigenvalues EBANDS = -2577.46145480 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20736870 eV energy without entropy = -444.17495801 energy(sigma->0) = -444.19656513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3253188E-04 (-0.2498762E-06) number of electron 325.9999837 magnetization augmentation part 9.1462927 magnetization Broyden mixing: rms(total) = 0.70820E-03 rms(broyden)= 0.70793E-03 rms(prec ) = 0.76347E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 6.9602 2.9869 2.9869 2.1430 2.1430 1.3469 1.3469 1.2339 1.2339 1.1598 1.1598 1.0375 1.0375 0.6319 0.6319 0.3661 0.3661 0.4648 0.8729 0.8729 0.8427 0.8427 0.7340 0.6657 0.6657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.87507659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24232556 PAW double counting = 34838.38936425 -34168.81879461 entropy T*S EENTRO = -0.03238651 eigenvalues EBANDS = -2577.43981850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20740123 eV energy without entropy = -444.17501472 energy(sigma->0) = -444.19660573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1559797E-04 (-0.1408466E-06) number of electron 325.9999837 magnetization augmentation part 9.1467445 magnetization Broyden mixing: rms(total) = 0.43568E-03 rms(broyden)= 0.42509E-03 rms(prec ) = 0.47346E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 7.2063 3.4790 2.3938 2.2616 2.2616 1.5883 1.5883 1.2772 1.2772 1.0602 1.0602 1.2310 1.2310 0.6319 0.6319 0.3661 0.3661 0.4648 0.8637 0.8637 0.8812 0.8812 0.6672 0.6672 0.7789 0.7316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.87546782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24095589 PAW double counting = 34837.03587953 -34167.46459191 entropy T*S EENTRO = -0.03254053 eigenvalues EBANDS = -2577.43863715 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20741683 eV energy without entropy = -444.17487629 energy(sigma->0) = -444.19656998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.8294497E-05 (-0.3031929E-06) number of electron 325.9999837 magnetization augmentation part 9.1467445 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22450.44511096 -Hartree energ DENC = -37158.87768345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24051305 PAW double counting = 34836.51384305 -34166.94229115 entropy T*S EENTRO = -0.03245808 eigenvalues EBANDS = -2577.43633371 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20742512 eV energy without entropy = -444.17496704 energy(sigma->0) = -444.19660576 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.192E-02 0.307E-02 ----------------------------------------------------------------------------------------------- -.673E+02 0.127E+02 0.111E+02 0.000E+00 -.136E-11 0.000E+00 0.673E+02 -.127E+02 -.111E+02 -.379E-02 -.461E-03 0.197E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50167 7.77871 0.68333 -0.001787 0.020385 -0.003428 6.50557 9.75652 4.82111 -0.013261 -0.007228 -0.001214 0.75418 7.77647 2.09197 -0.001892 0.007276 0.008474 0.75636 9.70722 3.44619 -0.013122 0.003932 0.001315 6.55914 13.70251 4.73239 -0.013978 -0.052166 -0.016993 0.79239 13.61404 3.33376 0.019327 0.005509 0.006950 6.51734 11.62292 0.69963 -0.010692 -0.024536 0.007547 6.47648 5.80844 4.79154 -0.000321 0.000682 0.002396 0.76350 11.61321 2.09355 0.000576 -0.024914 -0.000742 0.72822 5.78916 3.40291 0.000317 0.004976 0.000366 2.55063 16.64081 5.73120 -0.136687 0.090888 -0.002229 6.50494 7.79274 6.11899 0.004163 0.006894 -0.003521 6.50830 9.72056 10.17695 0.004447 -0.005344 0.005126 0.75871 7.80796 7.51915 -0.002064 0.000082 -0.000285 0.76232 9.79114 8.80262 0.000227 -0.028376 0.006302 6.51806 13.61982 10.28085 0.018450 -0.005282 0.038749 0.78097 13.71975 8.93194 -0.013409 -0.109754 0.056021 6.51488 11.75174 6.09995 -0.007402 -0.003358 -0.015235 6.47606 5.78719 10.21536 0.003234 0.008853 0.001409 0.75997 11.78834 7.51469 -0.011194 -0.016434 0.015035 0.72971 5.81024 8.83074 0.001570 0.008134 -0.004724 2.66928 7.77675 0.68327 0.002171 0.003237 -0.002088 2.67223 9.76282 4.82010 0.013752 -0.037341 -0.031802 4.58494 7.77759 2.09153 0.002833 0.024759 0.013858 4.58985 9.71104 3.44513 0.015201 0.008893 -0.003342 2.71420 13.67364 4.70211 0.009978 0.040522 0.054760 4.64761 13.63421 3.34474 -0.027959 0.018567 0.014534 2.68455 11.60412 0.72357 0.015560 -0.014931 0.012232 2.64448 5.80573 4.79026 0.003872 0.003716 -0.002043 4.60924 11.62501 2.09822 0.002683 -0.008789 0.020918 4.56040 5.79106 3.40342 0.001678 0.007866 -0.003108 2.67187 7.79478 6.11419 -0.004646 -0.007781 0.006937 2.67679 9.71769 10.18106 -0.002032 -0.007370 0.001678 4.58683 7.79873 7.51583 0.004237 -0.005647 -0.005060 4.59099 9.77224 8.80300 0.006606 -0.012127 0.010117 2.67917 13.58894 10.31518 0.012945 0.012483 0.022451 4.57961 13.65803 8.93666 0.029187 0.080350 -0.055126 2.67346 11.75099 6.10321 0.008238 -0.002223 -0.004585 2.64487 5.78623 10.21617 -0.001693 0.001729 0.003185 4.59294 11.75580 7.50356 0.020138 -0.015803 0.015643 4.56016 5.80676 8.82978 -0.000988 -0.001876 0.000723 4.57095 16.68593 8.05293 0.054868 0.020353 0.121274 2.71243 15.01291 5.66526 0.089645 -0.021397 -0.091749 0.85221 14.93670 2.29556 -0.008390 -0.014224 0.012475 2.56081 4.50625 5.86394 -0.000928 0.006484 0.005713 0.64251 4.47960 2.34118 0.004134 0.002988 -0.000188 2.78043 14.91108 0.51071 0.008648 -0.009946 0.009384 0.98068 15.16654 8.16666 -0.337651 0.255592 -0.094376 2.55940 4.48039 0.44469 0.001918 -0.004096 0.002436 0.64526 4.52188 7.74378 0.000954 0.003462 -0.001471 6.54085 15.03193 5.71051 0.089994 0.165609 0.007412 4.70756 14.94620 2.29537 0.004074 -0.022186 0.022605 6.39086 4.51039 5.86670 0.002723 -0.003289 0.002441 4.47639 4.48273 2.34047 0.002006 -0.001723 0.000630 6.60296 14.93830 0.48613 0.008785 0.002219 -0.020097 4.55559 15.04896 8.05910 -0.035913 -0.004362 -0.003115 6.39142 4.48121 0.44383 0.002737 0.002509 -0.000506 4.47608 4.51599 7.74615 0.000690 -0.004467 -0.002382 0.08804 15.02607 1.63980 -0.012004 0.018753 -0.002826 7.15120 4.42660 6.51884 0.002571 -0.001071 0.001312 1.40076 4.39055 1.68888 0.001324 0.000369 0.002178 2.01123 15.03788 1.15144 -0.006933 -0.000375 0.005675 0.21903 15.75714 7.97014 0.188877 -0.147596 0.059456 7.14960 4.39300 1.09654 -0.000396 -0.000485 -0.001066 1.40647 4.43271 7.09316 0.001585 0.002672 0.002926 7.20436 15.75635 5.62572 -0.133075 -0.115634 -0.001252 3.93200 15.04194 1.65310 0.002164 0.009432 0.004411 3.32051 4.41933 6.51615 0.002847 0.005862 -0.000127 5.23438 4.39478 1.68764 0.000100 -0.001935 0.001366 5.83658 15.04867 1.13707 -0.003175 0.004437 -0.000625 3.31757 4.39294 1.09735 0.001437 -0.000845 -0.000768 5.23675 4.43006 7.09447 0.003491 -0.000187 0.000460 3.36288 18.39411 7.05440 0.126565 -0.454204 -0.197544 3.45403 17.31955 6.97002 -0.114822 -0.131083 0.161133 6.11170 17.09537 7.79370 -0.101612 -0.058364 -0.017010 2.78503 17.22396 4.26280 0.169870 -0.079786 0.059601 4.29500 17.21442 9.54070 0.019267 -0.049003 -0.086234 0.96138 16.91675 5.92757 -0.070772 -0.004942 -0.007767 3.47258 19.87572 6.95019 0.235292 0.232448 -0.344480 4.44976 19.40999 5.56228 -0.139158 0.429561 0.219491 ----------------------------------------------------------------------------------- total drift: 0.021049 0.005295 -0.022802 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2074251230 eV energy without entropy= -444.1749670419 energy(sigma->0) = -444.19660576 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.056 1.705 2 0.724 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.717 5 0.705 0.925 0.166 1.796 6 0.710 0.927 0.152 1.789 7 0.726 0.938 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.059 1.725 10 0.706 0.916 0.148 1.771 11 0.628 0.950 0.478 2.056 12 0.725 0.926 0.057 1.708 13 0.723 0.929 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.921 0.060 1.704 16 0.710 0.926 0.151 1.788 17 0.706 0.926 0.167 1.799 18 0.726 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.916 0.055 1.697 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.924 0.057 1.705 25 0.723 0.929 0.062 1.714 26 0.704 0.917 0.167 1.788 27 0.710 0.922 0.151 1.783 28 0.726 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.726 0.936 0.059 1.720 31 0.706 0.917 0.148 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.932 0.153 1.796 37 0.704 0.920 0.170 1.794 38 0.725 0.921 0.056 1.702 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 0.628 0.951 0.480 2.059 43 1.237 2.972 0.005 4.213 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.246 2.938 0.010 4.195 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.235 2.975 0.005 4.216 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 0.137 0.006 0.000 0.143 63 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 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 0.133 0.004 0.000 0.137 74 0.962 2.256 0.007 3.226 75 1.472 3.751 0.005 5.229 76 1.474 3.749 0.006 5.229 77 1.474 3.750 0.006 5.229 78 1.471 3.757 0.005 5.233 79 1.499 3.573 0.003 5.075 80 1.503 3.547 0.002 5.051 -------------------------------------------------- tot 61.82 110.36 5.00 177.18 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): 789.795 User time (sec): 787.823 System time (sec): 1.972 Elapsed time (sec): 789.865 Maximum memory used (kb): 1606288. Average memory used (kb): N/A Minor page faults: 187127 Major page faults: 0 Voluntary context switches: 8351