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 10:54:36 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 25 2.36 4 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 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.342 0.658 0.526- 76 1.60 78 1.62 43 1.67 74 1.69 12 0.848 0.308 0.564- 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 1 2.36 15 2.36 14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.850 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.37 17 0.098 0.539 0.825- 48 1.72 16 2.34 36 2.36 20 2.38 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.692- 15 2.37 18 2.38 17 2.38 38 2.38 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 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 24 2.36 23 2.36 2 2.36 26 0.354 0.539 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 30 2.36 5 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 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 0.598 0.308 0.693- 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 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.463 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 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.600 0.660 0.741- 77 1.59 75 1.61 56 1.65 74 1.67 43 0.354 0.593 0.521- 26 1.65 11 1.67 44 0.112 0.589 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.118 0.599 0.752- 63 0.93 17 1.72 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 0.851 0.595 0.524- 66 0.98 5 1.66 52 0.615 0.589 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 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 0.594 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 0.038 0.625 0.729- 48 0.93 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.944 0.621 0.524- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.00 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 0.454 0.728 0.641- 74 1.07 74 0.462 0.686 0.638- 73 1.07 42 1.67 11 1.69 75 0.803 0.674 0.722- 42 1.61 76 0.363 0.680 0.387- 11 1.60 77 0.556 0.681 0.876- 42 1.59 78 0.136 0.668 0.553- 11 1.62 79 0.431 0.791 0.662- 80 0.569 0.762 0.532- 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) 0.848306700 0.307056170 0.062963810 0.848723080 0.385124780 0.444640710 0.098190310 0.306981120 0.193085580 0.098505480 0.383128260 0.317870980 0.855977450 0.541254470 0.435981420 0.103273090 0.537277780 0.307147170 0.848409150 0.458305970 0.065528570 0.844705850 0.229211450 0.442168930 0.099096860 0.458273100 0.192852090 0.094633440 0.228525960 0.313959710 0.341618340 0.658351110 0.525595160 0.848461790 0.307628290 0.564361940 0.849127130 0.383582360 0.939025850 0.098393690 0.308069180 0.693822660 0.099423430 0.386176730 0.812252330 0.849823860 0.536822350 0.950128690 0.098250540 0.539278630 0.825006340 0.850166210 0.464010680 0.561909460 0.844705520 0.228453540 0.942798370 0.099356580 0.464529800 0.692271100 0.094753300 0.229366090 0.814870030 0.348168080 0.307040530 0.063038740 0.349001210 0.384721020 0.444127850 0.598287720 0.307065530 0.192951460 0.599131250 0.383240320 0.317686010 0.353522080 0.539179190 0.433580580 0.605807340 0.538499430 0.308834950 0.350449760 0.458197820 0.066515700 0.344702370 0.229013690 0.442081790 0.600300950 0.459035150 0.195049730 0.594707650 0.228586480 0.313862340 0.348189120 0.307378560 0.564327570 0.349398410 0.383601830 0.939351250 0.598328600 0.307801020 0.693498270 0.599254440 0.385703880 0.812260040 0.349602560 0.536629900 0.951358220 0.598109460 0.539949950 0.822489720 0.349876850 0.463161930 0.562660030 0.344651130 0.228443580 0.942887050 0.600141090 0.464043840 0.692207650 0.594649430 0.229214000 0.814875560 0.600085230 0.660029670 0.740822720 0.353755090 0.592695700 0.521184310 0.112013080 0.589462970 0.211587120 0.333765320 0.177791820 0.541215660 0.083568910 0.176884890 0.216001480 0.361463290 0.588805640 0.046213490 0.117991760 0.599209910 0.751799770 0.333648510 0.176901390 0.041108040 0.083848730 0.178538880 0.714632460 0.851304400 0.594577500 0.524418300 0.614805620 0.589498470 0.209911270 0.833688260 0.178077330 0.541525150 0.583853400 0.176952190 0.215868690 0.862173690 0.589351290 0.044083370 0.593021970 0.595041590 0.742579570 0.833819810 0.176926230 0.041058060 0.583700710 0.178340350 0.714795160 0.012184130 0.593519330 0.151424760 0.932899490 0.174746920 0.601696410 0.182541390 0.173326170 0.155878300 0.261846100 0.593509060 0.106408110 0.038084170 0.624935710 0.728633440 0.932693850 0.173433780 0.101311600 0.183203080 0.174995280 0.654662360 0.944358950 0.621275550 0.523515420 0.513310070 0.593740680 0.150878480 0.432838790 0.174442170 0.601457270 0.682744030 0.173412100 0.155651780 0.762494240 0.593503860 0.104875180 0.432648080 0.173374970 0.101227480 0.683001720 0.174932800 0.654723980 0.454015170 0.728483750 0.640893590 0.462134990 0.686385030 0.638159970 0.803313260 0.674347570 0.721503190 0.362552560 0.680062600 0.387497460 0.555914310 0.680611880 0.876261040 0.136454480 0.668163370 0.552553590 0.430948770 0.790620820 0.662301720 0.569171930 0.761609630 0.532046190 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) 0.84830670 0.30705617 0.06296381 0.84872308 0.38512478 0.44464071 0.09819031 0.30698112 0.19308558 0.09850548 0.38312826 0.31787098 0.85597745 0.54125447 0.43598142 0.10327309 0.53727778 0.30714717 0.84840915 0.45830597 0.06552857 0.84470585 0.22921145 0.44216893 0.09909686 0.45827310 0.19285209 0.09463344 0.22852596 0.31395971 0.34161834 0.65835111 0.52559516 0.84846179 0.30762829 0.56436194 0.84912713 0.38358236 0.93902585 0.09839369 0.30806918 0.69382266 0.09942343 0.38617673 0.81225233 0.84982386 0.53682235 0.95012869 0.09825054 0.53927863 0.82500634 0.85016621 0.46401068 0.56190946 0.84470552 0.22845354 0.94279837 0.09935658 0.46452980 0.69227110 0.09475330 0.22936609 0.81487003 0.34816808 0.30704053 0.06303874 0.34900121 0.38472102 0.44412785 0.59828772 0.30706553 0.19295146 0.59913125 0.38324032 0.31768601 0.35352208 0.53917919 0.43358058 0.60580734 0.53849943 0.30883495 0.35044976 0.45819782 0.06651570 0.34470237 0.22901369 0.44208179 0.60030095 0.45903515 0.19504973 0.59470765 0.22858648 0.31386234 0.34818912 0.30737856 0.56432757 0.34939841 0.38360183 0.93935125 0.59832860 0.30780102 0.69349827 0.59925444 0.38570388 0.81226004 0.34960256 0.53662990 0.95135822 0.59810946 0.53994995 0.82248972 0.34987685 0.46316193 0.56266003 0.34465113 0.22844358 0.94288705 0.60014109 0.46404384 0.69220765 0.59464943 0.22921400 0.81487556 0.60008523 0.66002967 0.74082272 0.35375509 0.59269570 0.52118431 0.11201308 0.58946297 0.21158712 0.33376532 0.17779182 0.54121566 0.08356891 0.17688489 0.21600148 0.36146329 0.58880564 0.04621349 0.11799176 0.59920991 0.75179977 0.33364851 0.17690139 0.04110804 0.08384873 0.17853888 0.71463246 0.85130440 0.59457750 0.52441830 0.61480562 0.58949847 0.20991127 0.83368826 0.17807733 0.54152515 0.58385340 0.17695219 0.21586869 0.86217369 0.58935129 0.04408337 0.59302197 0.59504159 0.74257957 0.83381981 0.17692623 0.04105806 0.58370071 0.17834035 0.71479516 0.01218413 0.59351933 0.15142476 0.93289949 0.17474692 0.60169641 0.18254139 0.17332617 0.15587830 0.26184610 0.59350906 0.10640811 0.03808417 0.62493571 0.72863344 0.93269385 0.17343378 0.10131160 0.18320308 0.17499528 0.65466236 0.94435895 0.62127555 0.52351542 0.51331007 0.59374068 0.15087848 0.43283879 0.17444217 0.60145727 0.68274403 0.17341210 0.15565178 0.76249424 0.59350386 0.10487518 0.43264808 0.17337497 0.10122748 0.68300172 0.17493280 0.65472398 0.45401517 0.72848375 0.64089359 0.46213499 0.68638503 0.63815997 0.80331326 0.67434757 0.72150319 0.36255256 0.68006260 0.38749746 0.55591431 0.68061188 0.87626104 0.13645448 0.66816337 0.55255359 0.43094877 0.79062082 0.66230172 0.56917193 0.76160963 0.53204619 position of ions in cartesian coordinates (Angst): 6.50065907 7.77656597 0.68235518 6.50384983 9.75374720 4.81868698 0.75244216 7.77466524 2.09251863 0.75485734 9.70318294 3.44485046 6.55944080 13.70791896 4.72484400 0.79139202 13.60720451 3.32863374 6.50144416 11.60714866 0.71015015 6.47306540 5.80505502 4.79189966 0.75938915 11.60631619 2.08998824 0.72518551 5.78769417 3.40246301 2.61785550 16.67353188 5.69601140 6.50184754 7.79105560 6.11613708 6.50694611 9.71468357 10.17646728 0.75400069 7.80222167 7.51913656 0.76189169 9.78038910 8.80258969 6.51228522 13.59567020 10.29679165 0.75290371 13.65787844 8.94080821 6.51490868 11.75162728 6.08955891 6.47306287 5.78586004 10.21735106 0.76137941 11.76477462 7.50232190 0.72610401 5.80897147 8.83095838 2.66804681 7.77616987 0.68316722 2.67443117 9.74352150 4.81312898 4.58473863 7.77680303 2.09106514 4.59120268 9.70602099 3.44284589 2.70907505 13.65536000 4.69882548 4.64236223 13.63814426 3.34692465 2.68553156 11.60440963 0.72084793 2.64148873 5.80004652 4.79095530 4.60016621 11.62561602 2.11380464 4.55730419 5.78922691 3.40140778 2.66820805 7.78473089 6.11576460 2.67747496 9.71517667 10.17999373 4.58505189 7.79543019 7.51562106 4.59214670 9.76841361 8.80267324 2.67903938 13.59079617 10.31011638 4.58337260 13.67488042 8.91353494 2.68114129 11.73013167 6.09769304 2.64109607 5.78560780 10.21831211 4.59894119 11.75246710 7.50163428 4.55685805 5.80511961 8.83101831 4.59851313 16.71604343 8.02848843 2.71086063 15.01072984 5.64820988 0.85836743 14.92885707 2.29302463 2.55767702 4.50279119 5.86529482 0.64039691 4.47982210 2.34086420 2.76992934 14.91220940 0.50082761 0.90418266 15.17571002 8.14744958 2.55678190 4.48023998 0.44549852 0.64254120 4.52171138 7.74465777 6.52363075 15.05838868 5.68325747 4.71131695 14.92975615 2.27486301 6.38863651 4.51002208 5.86864885 4.47412699 4.48152655 2.33942512 6.60692320 14.92602864 0.47774294 4.54438666 15.07014232 8.04752787 6.38964459 4.48086909 0.44495687 4.47295691 4.51668337 7.74642100 0.09336821 15.03158926 1.64102949 7.14890208 4.42567545 6.52074044 1.39883293 4.38969325 1.68929367 2.00655285 15.03132916 1.15317235 0.29184280 15.82724678 7.89639003 7.14732624 4.39241860 1.09794015 1.40390352 4.43196546 7.09474621 7.23671707 15.73454883 5.67347272 3.93354640 15.03719521 1.63510932 3.31688693 4.41795729 6.51814881 5.23193578 4.39186953 1.68683881 5.84306961 15.03119746 1.13655959 3.31542550 4.39092917 1.09702852 5.23391048 4.43038308 7.09541400 3.47916365 18.44972515 6.94553047 3.54138664 17.38352455 6.91590552 6.15586984 17.07866143 7.81911766 2.77827652 17.22340142 4.19941072 4.26002695 17.23731260 9.49626872 1.04566433 16.92203914 5.98816692 3.30240352 20.02342101 7.17753594 4.36162142 19.28867781 5.76592289 -------------------------------------------------------------------------------------------------------- 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 810242. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9227. 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 2366 Maximum index for augmentation-charges 4212 (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) : 0.2096322E+04 (-0.1159938E+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 = 22357.30616746 -Hartree energ DENC = -36541.92192333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62673995 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01013116 eigenvalues EBANDS = -528.78625989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.32220823 eV energy without entropy = 2096.31207708 energy(sigma->0) = 2096.31883118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2233618E+04 (-0.2144486E+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 = 22357.30616746 -Hartree energ DENC = -36541.92192333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62673995 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00761869 eigenvalues EBANDS = -2762.40184580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.29589014 eV energy without entropy = -137.30350883 energy(sigma->0) = -137.29842970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3271329E+03 (-0.3229574E+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 = 22357.30616746 -Hartree energ DENC = -36541.92192333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62673995 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03226388 eigenvalues EBANDS = -3089.49483963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.42876654 eV energy without entropy = -464.39650266 energy(sigma->0) = -464.41801192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1299400E+02 (-0.1293809E+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 = 22357.30616746 -Hartree energ DENC = -36541.92192333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62673995 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03142563 eigenvalues EBANDS = -3102.48967574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.42276440 eV energy without entropy = -477.39133877 energy(sigma->0) = -477.41228919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4821179E+00 (-0.4818793E+00) number of electron 325.9999751 magnetization augmentation part 12.3323848 magnetization Broyden mixing: rms(total) = 0.43102E+01 rms(broyden)= 0.43071E+01 rms(prec ) = 0.45127E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -36541.92192333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62673995 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03150775 eigenvalues EBANDS = -3102.97171150 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.90488229 eV energy without entropy = -477.87337453 energy(sigma->0) = -477.89437970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2747017E+02 (-0.1476236E+02) number of electron 325.9999808 magnetization augmentation part 7.9019769 magnetization Broyden mixing: rms(total) = 0.40668E+01 rms(broyden)= 0.40646E+01 rms(prec ) = 0.44604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5429 0.5429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -36931.17659569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.72462651 PAW double counting = 19914.66010172 -19246.14326996 entropy T*S EENTRO = 0.02098256 eigenvalues EBANDS = -2706.70859845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.43471163 eV energy without entropy = -450.45569419 energy(sigma->0) = -450.44170582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3766670E+01 (-0.1342948E+02) number of electron 325.9999766 magnetization augmentation part 9.6101307 magnetization Broyden mixing: rms(total) = 0.21717E+01 rms(broyden)= 0.21688E+01 rms(prec ) = 0.23083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 1.1560 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -36966.77488979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24463935 PAW double counting = 23531.22498942 -22860.76540964 entropy T*S EENTRO = -0.02046563 eigenvalues EBANDS = -2675.29828700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.20138162 eV energy without entropy = -454.18091599 energy(sigma->0) = -454.19455974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.6608281E+01 (-0.9419534E+00) number of electron 325.9999770 magnetization augmentation part 9.6711378 magnetization Broyden mixing: rms(total) = 0.13564E+01 rms(broyden)= 0.13562E+01 rms(prec ) = 0.14905E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1241 0.4107 0.9504 2.0111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37014.68193827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06107891 PAW double counting = 28994.39803351 -28324.87078752 entropy T*S EENTRO = -0.01496303 eigenvalues EBANDS = -2624.67256564 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.59310037 eV energy without entropy = -447.57813734 energy(sigma->0) = -447.58811269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1542014E+01 (-0.1942602E+01) number of electron 325.9999811 magnetization augmentation part 8.8123658 magnetization Broyden mixing: rms(total) = 0.12211E+01 rms(broyden)= 0.12125E+01 rms(prec ) = 0.12780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 1.9889 0.9680 0.3920 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37041.25521849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52238933 PAW double counting = 34879.07594386 -34210.86834869 entropy T*S EENTRO = 0.02716565 eigenvalues EBANDS = -2601.74105962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05108629 eV energy without entropy = -446.07825193 energy(sigma->0) = -446.06014150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.7744557E+00 (-0.3954700E+00) number of electron 325.9999807 magnetization augmentation part 8.7979008 magnetization Broyden mixing: rms(total) = 0.11280E+01 rms(broyden)= 0.11273E+01 rms(prec ) = 0.11874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8422 1.9376 0.9651 0.4085 0.4499 0.4499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37042.34930724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51223983 PAW double counting = 34970.91125684 -34302.42516308 entropy T*S EENTRO = 0.02439683 eigenvalues EBANDS = -2600.13809544 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27663059 eV energy without entropy = -445.30102742 energy(sigma->0) = -445.28476287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.6229282E+00 (-0.7151507E-01) number of electron 325.9999809 magnetization augmentation part 8.8488788 magnetization Broyden mixing: rms(total) = 0.99836E+00 rms(broyden)= 0.99772E+00 rms(prec ) = 0.10562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 1.7577 0.8723 0.8723 0.9336 0.4161 0.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37041.55352265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.32513509 PAW double counting = 34641.72040142 -33972.97962617 entropy T*S EENTRO = 0.01223816 eigenvalues EBANDS = -2600.36636993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65370243 eV energy without entropy = -444.66594059 energy(sigma->0) = -444.65778182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.6883562E+00 (-0.5854041E+00) number of electron 325.9999771 magnetization augmentation part 9.6115516 magnetization Broyden mixing: rms(total) = 0.91132E+00 rms(broyden)= 0.89888E+00 rms(prec ) = 0.10292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 2.0580 1.0473 1.0473 0.7063 0.7063 0.4064 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37044.04000631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.62917933 PAW double counting = 33686.25506747 -33016.93081420 entropy T*S EENTRO = 0.00886453 eigenvalues EBANDS = -2597.07567877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96534628 eV energy without entropy = -443.97421081 energy(sigma->0) = -443.96830112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4280522E-01 (-0.4802797E+00) number of electron 325.9999807 magnetization augmentation part 8.9074498 magnetization Broyden mixing: rms(total) = 0.66369E+00 rms(broyden)= 0.65260E+00 rms(prec ) = 0.70824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 2.2393 1.5449 1.0377 0.7689 0.5416 0.5416 0.4044 0.2628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37041.98933886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85408333 PAW double counting = 34475.73049438 -33806.42182681 entropy T*S EENTRO = 0.01876228 eigenvalues EBANDS = -2600.30275705 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.92254106 eV energy without entropy = -443.94130334 energy(sigma->0) = -443.92879516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.3485367E+00 (-0.2090913E+00) number of electron 325.9999787 magnetization augmentation part 9.2571350 magnetization Broyden mixing: rms(total) = 0.28162E+00 rms(broyden)= 0.27697E+00 rms(prec ) = 0.30541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 2.2690 1.5170 0.9562 0.8130 0.5731 0.5731 0.5144 0.3892 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37044.98931350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88857452 PAW double counting = 34327.03638636 -33657.51372853 entropy T*S EENTRO = -0.05123777 eigenvalues EBANDS = -2597.13272714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57400440 eV energy without entropy = -443.52276663 energy(sigma->0) = -443.55692514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.9632481E-02 (-0.7271346E-02) number of electron 325.9999792 magnetization augmentation part 9.1869948 magnetization Broyden mixing: rms(total) = 0.12906E+00 rms(broyden)= 0.12873E+00 rms(prec ) = 0.13461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 2.2724 1.4791 1.4791 0.7046 0.7046 0.7608 0.6416 0.6416 0.3991 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37043.52830910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90514655 PAW double counting = 34404.28454513 -33734.75173161 entropy T*S EENTRO = -0.03716741 eigenvalues EBANDS = -2598.64416210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58363688 eV energy without entropy = -443.54646947 energy(sigma->0) = -443.57124774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3081261E-01 (-0.6150742E-02) number of electron 325.9999787 magnetization augmentation part 9.2962972 magnetization Broyden mixing: rms(total) = 0.30294E+00 rms(broyden)= 0.30213E+00 rms(prec ) = 0.33661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9987 2.5030 1.4563 1.3084 1.3084 1.0084 1.0084 0.6148 0.6148 0.3949 0.5088 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37045.39962243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94118590 PAW double counting = 34520.06975054 -33850.55584164 entropy T*S EENTRO = -0.05428962 eigenvalues EBANDS = -2596.80367391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.61444949 eV energy without entropy = -443.56015987 energy(sigma->0) = -443.59635295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) : 0.3547609E-01 (-0.1705103E-01) number of electron 325.9999796 magnetization augmentation part 9.1190643 magnetization Broyden mixing: rms(total) = 0.10699E+00 rms(broyden)= 0.10174E+00 rms(prec ) = 0.11349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 2.5150 1.4800 1.4800 1.4209 0.9347 0.9347 0.6172 0.6172 0.6841 0.2601 0.4257 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37044.74400027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09868682 PAW double counting = 34658.47441926 -33988.96532608 entropy T*S EENTRO = -0.01865612 eigenvalues EBANDS = -2597.61213866 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57897340 eV energy without entropy = -443.56031728 energy(sigma->0) = -443.57275469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1545374E-01 (-0.1189252E-02) number of electron 325.9999795 magnetization augmentation part 9.1325230 magnetization Broyden mixing: rms(total) = 0.71125E-01 rms(broyden)= 0.70960E-01 rms(prec ) = 0.79451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9791 2.5664 1.7714 1.7714 0.9814 0.9814 0.8306 0.7471 0.7471 0.5922 0.5922 0.4933 0.3940 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37045.19546894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10048712 PAW double counting = 34663.87185210 -33994.36318136 entropy T*S EENTRO = -0.02200498 eigenvalues EBANDS = -2597.17415275 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.59442714 eV energy without entropy = -443.57242217 energy(sigma->0) = -443.58709215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.5981874E-03 (-0.2780231E-03) number of electron 325.9999795 magnetization augmentation part 9.1397202 magnetization Broyden mixing: rms(total) = 0.56588E-01 rms(broyden)= 0.56574E-01 rms(prec ) = 0.61959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 2.5367 1.9045 1.9045 0.9408 0.9408 0.9318 0.9318 0.6062 0.6062 0.6902 0.6902 0.2601 0.3926 0.4475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37046.19166977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13750654 PAW double counting = 34692.67094084 -34023.17231883 entropy T*S EENTRO = -0.02248400 eigenvalues EBANDS = -2596.20384540 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.59382895 eV energy without entropy = -443.57134495 energy(sigma->0) = -443.58633429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1969220E-02 (-0.3295689E-03) number of electron 325.9999792 magnetization augmentation part 9.1755106 magnetization Broyden mixing: rms(total) = 0.40630E-01 rms(broyden)= 0.39281E-01 rms(prec ) = 0.43196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0076 2.6547 2.3191 1.6522 1.1772 1.1772 1.1526 0.8300 0.8300 0.6071 0.6071 0.6885 0.4591 0.3929 0.2601 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37046.75687545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14285326 PAW double counting = 34689.44149470 -34019.93784858 entropy T*S EENTRO = -0.04017338 eigenvalues EBANDS = -2595.63329039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.59579818 eV energy without entropy = -443.55562480 energy(sigma->0) = -443.58240705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.3549363E-02 (-0.1202471E-03) number of electron 325.9999793 magnetization augmentation part 9.1712613 magnetization Broyden mixing: rms(total) = 0.26065E-01 rms(broyden)= 0.26038E-01 rms(prec ) = 0.28962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0468 3.0273 2.4671 1.4747 1.3748 1.3748 0.9885 0.9885 0.8131 0.8131 0.6078 0.6078 0.7567 0.4707 0.3933 0.2601 0.3300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37046.92997518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15246168 PAW double counting = 34700.95441684 -34031.45368021 entropy T*S EENTRO = -0.03736250 eigenvalues EBANDS = -2595.47324984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.59934754 eV energy without entropy = -443.56198504 energy(sigma->0) = -443.58689337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.1772528E-02 (-0.7063549E-04) number of electron 325.9999794 magnetization augmentation part 9.1608454 magnetization Broyden mixing: rms(total) = 0.69174E-02 rms(broyden)= 0.61468E-02 rms(prec ) = 0.69430E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1010 3.5328 2.5854 1.8566 1.4695 1.4695 0.9367 0.9367 0.8917 0.8917 0.6078 0.6078 0.7365 0.7365 0.2601 0.4698 0.3933 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.02665809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16307646 PAW double counting = 34700.72112538 -34031.22617983 entropy T*S EENTRO = -0.03197684 eigenvalues EBANDS = -2595.38854880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60112007 eV energy without entropy = -443.56914323 energy(sigma->0) = -443.59046112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2436249E-02 (-0.5770405E-04) number of electron 325.9999793 magnetization augmentation part 9.1692148 magnetization Broyden mixing: rms(total) = 0.16351E-01 rms(broyden)= 0.16272E-01 rms(prec ) = 0.18394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1175 3.4673 2.7253 2.0957 1.3793 1.3793 1.1176 1.1176 0.8372 0.8372 0.8855 0.8855 0.6078 0.6078 0.7148 0.2601 0.4687 0.3933 0.3349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.22195834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16424554 PAW double counting = 34693.42475458 -34023.93199258 entropy T*S EENTRO = -0.03478774 eigenvalues EBANDS = -2595.19185944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60355632 eV energy without entropy = -443.56876858 energy(sigma->0) = -443.59196040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5187811E-03 (-0.1848679E-04) number of electron 325.9999793 magnetization augmentation part 9.1630595 magnetization Broyden mixing: rms(total) = 0.41591E-02 rms(broyden)= 0.39647E-02 rms(prec ) = 0.43630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2064 4.2337 2.8719 2.3773 1.6098 1.6098 1.2050 1.2050 0.9037 0.9037 0.9010 0.9010 0.6076 0.6076 0.7833 0.7447 0.2601 0.4687 0.3933 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.13788165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16335476 PAW double counting = 34690.41307090 -34020.91987027 entropy T*S EENTRO = -0.03242559 eigenvalues EBANDS = -2595.27836490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60407510 eV energy without entropy = -443.57164950 energy(sigma->0) = -443.59326657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.8905728E-03 (-0.1772913E-04) number of electron 325.9999793 magnetization augmentation part 9.1620842 magnetization Broyden mixing: rms(total) = 0.25303E-02 rms(broyden)= 0.24784E-02 rms(prec ) = 0.26928E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 4.4199 2.5986 2.5369 1.6813 1.6813 1.3523 0.9244 0.9244 1.0629 0.8769 0.8769 0.6076 0.6076 0.7769 0.7769 0.6834 0.2601 0.3933 0.4688 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.13178067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16232732 PAW double counting = 34690.42579405 -34020.93257304 entropy T*S EENTRO = -0.03228233 eigenvalues EBANDS = -2595.28449266 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60496567 eV energy without entropy = -443.57268334 energy(sigma->0) = -443.59420489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1160873E-03 (-0.2503767E-05) number of electron 325.9999793 magnetization augmentation part 9.1624235 magnetization Broyden mixing: rms(total) = 0.17041E-02 rms(broyden)= 0.16996E-02 rms(prec ) = 0.18206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 4.6133 2.6621 2.6621 1.7143 1.7143 1.3708 1.0019 1.0019 0.9090 0.9090 0.6076 0.6076 0.9179 0.9179 0.8462 0.8462 0.7348 0.2601 0.4688 0.3933 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.18091996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16410148 PAW double counting = 34692.54718363 -34023.05409312 entropy T*S EENTRO = -0.03245799 eigenvalues EBANDS = -2595.23693747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60508176 eV energy without entropy = -443.57262377 energy(sigma->0) = -443.59426243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.1414015E-03 (-0.3504771E-05) number of electron 325.9999793 magnetization augmentation part 9.1637074 magnetization Broyden mixing: rms(total) = 0.36906E-02 rms(broyden)= 0.36702E-02 rms(prec ) = 0.40092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 5.1859 3.0119 2.4996 1.7960 1.7960 1.3845 1.3845 1.0202 1.0202 0.8889 0.8889 0.6076 0.6076 0.9368 0.8501 0.8501 0.7491 0.7491 0.2601 0.3933 0.4688 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.18507626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16356307 PAW double counting = 34693.68449963 -34024.19058589 entropy T*S EENTRO = -0.03310368 eigenvalues EBANDS = -2595.23256169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60522316 eV energy without entropy = -443.57211948 energy(sigma->0) = -443.59418860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.8140836E-04 (-0.1146878E-05) number of electron 325.9999793 magnetization augmentation part 9.1629858 magnetization Broyden mixing: rms(total) = 0.14158E-02 rms(broyden)= 0.13987E-02 rms(prec ) = 0.15600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 5.6302 2.7559 2.7559 1.9382 1.9382 1.4387 1.4387 0.9926 0.9926 0.8887 0.8887 0.6076 0.6076 0.9620 0.9620 0.8784 0.8784 0.7658 0.7658 0.2601 0.3933 0.4688 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.16072237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16229948 PAW double counting = 34693.80502545 -34024.31147660 entropy T*S EENTRO = -0.03262749 eigenvalues EBANDS = -2595.25584470 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60530457 eV energy without entropy = -443.57267707 energy(sigma->0) = -443.59442874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.5379444E-04 (-0.4952315E-06) number of electron 325.9999793 magnetization augmentation part 9.1630061 magnetization Broyden mixing: rms(total) = 0.13988E-02 rms(broyden)= 0.13984E-02 rms(prec ) = 0.15431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 6.6930 3.0056 2.7337 1.9502 1.9502 1.7161 1.3475 1.3475 1.0645 1.0645 0.8796 0.8796 0.6076 0.6076 0.9062 0.9062 0.8721 0.8721 0.7799 0.7457 0.2601 0.4688 0.3933 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.16107789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16258876 PAW double counting = 34693.88520442 -34024.39174281 entropy T*S EENTRO = -0.03265349 eigenvalues EBANDS = -2595.25571901 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60535836 eV energy without entropy = -443.57270487 energy(sigma->0) = -443.59447387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.3769592E-04 (-0.6257365E-06) number of electron 325.9999793 magnetization augmentation part 9.1616584 magnetization Broyden mixing: rms(total) = 0.20620E-02 rms(broyden)= 0.20279E-02 rms(prec ) = 0.22049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 6.9960 2.9751 2.5887 2.0216 1.7268 1.7268 1.5841 1.5841 1.0678 1.0678 0.9819 0.9819 0.8745 0.8745 0.6076 0.6076 0.8563 0.8563 0.7991 0.7991 0.7306 0.2601 0.4688 0.3933 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.15376015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16300272 PAW double counting = 34694.40304992 -34024.90977388 entropy T*S EENTRO = -0.03204166 eigenvalues EBANDS = -2595.26391466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60539606 eV energy without entropy = -443.57335439 energy(sigma->0) = -443.59471550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1170617E-04 (-0.5043735E-06) number of electron 325.9999793 magnetization augmentation part 9.1621457 magnetization Broyden mixing: rms(total) = 0.83120E-03 rms(broyden)= 0.82720E-03 rms(prec ) = 0.89159E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 7.0966 3.1086 2.4393 1.6795 1.6795 1.6196 1.6196 1.1735 1.1735 1.3195 1.0194 1.0194 0.8714 0.8714 0.6076 0.6076 0.8967 0.8967 0.8136 0.8136 0.7521 0.7521 0.2601 0.4688 0.3933 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.15407547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16259263 PAW double counting = 34693.98099386 -34024.48763734 entropy T*S EENTRO = -0.03229309 eigenvalues EBANDS = -2595.26303002 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60540776 eV energy without entropy = -443.57311468 energy(sigma->0) = -443.59464340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2662971E-05 (-0.1013023E-06) number of electron 325.9999793 magnetization augmentation part 9.1621457 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22357.30616746 -Hartree energ DENC = -37047.15271038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16232110 PAW double counting = 34693.69306850 -34024.19957313 entropy T*S EENTRO = -0.03244471 eigenvalues EBANDS = -2595.26411346 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60541043 eV energy without entropy = -443.57296572 energy(sigma->0) = -443.59459552 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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-.161E-02 -.931E-03 ----------------------------------------------------------------------------------------------- -.819E+02 0.863E+01 0.178E+02 -.171E-12 -.125E-11 0.284E-13 0.818E+02 -.863E+01 -.178E+02 0.165E-02 -.140E-01 0.211E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50066 7.77657 0.68236 0.000252 0.001563 0.004319 6.50385 9.75375 4.81869 0.000458 -0.005229 -0.004774 0.75244 7.77467 2.09252 -0.000721 -0.001515 -0.004463 0.75486 9.70318 3.44485 -0.003054 -0.004360 0.006215 6.55944 13.70792 4.72484 -0.014831 0.163384 0.146269 0.79139 13.60720 3.32863 0.006790 -0.013980 0.001052 6.50144 11.60715 0.71015 0.002084 -0.026626 0.024981 6.47307 5.80506 4.79190 0.002922 0.008833 -0.006937 0.75939 11.60632 2.08999 0.004641 -0.004418 -0.006263 0.72519 5.78769 3.40246 0.002423 0.003709 0.008765 2.61786 16.67353 5.69601 -0.146338 -0.284014 0.216813 6.50185 7.79106 6.11614 0.006175 -0.001879 0.006056 6.50695 9.71468 10.17647 -0.001697 -0.001566 -0.006542 0.75400 7.80222 7.51914 0.004231 -0.011818 -0.009687 0.76189 9.78039 8.80259 -0.003424 -0.035680 0.021437 6.51229 13.59567 10.29679 -0.143713 0.016473 -0.030370 0.75290 13.65788 8.94081 0.115861 1.943215 -0.937714 6.51491 11.75163 6.08956 -0.014156 0.000864 0.010965 6.47306 5.78586 10.21735 0.004892 0.002295 -0.014316 0.76138 11.76477 7.50232 -0.017108 -0.047966 -0.035502 0.72610 5.80897 8.83096 0.004094 -0.000576 0.009376 2.66805 7.77617 0.68317 0.000163 -0.001190 0.003582 2.67443 9.74352 4.81313 -0.006974 0.003772 -0.002155 4.58474 7.77680 2.09107 -0.000536 -0.002415 -0.002695 4.59120 9.70602 3.44285 -0.000320 -0.011652 0.015751 2.70908 13.65536 4.69883 0.044187 0.393928 0.229805 4.64236 13.63814 3.34692 0.001753 -0.025338 -0.041198 2.68553 11.60441 0.72085 -0.002981 -0.016225 0.017609 2.64149 5.80005 4.79096 0.003103 0.004770 -0.008804 4.60017 11.62562 2.11380 0.008394 -0.042988 -0.043217 4.55730 5.78923 3.40141 0.006369 0.006066 0.010222 2.66821 7.78473 6.11576 0.005197 -0.002917 0.004475 2.67747 9.71518 10.17999 0.000686 0.005590 0.000748 4.58505 7.79543 7.51562 0.003144 -0.002258 -0.004201 4.59215 9.76841 8.80267 -0.000969 0.003169 0.002453 2.67904 13.59080 10.31012 0.018221 0.041520 -0.070417 4.58337 13.67488 8.91353 -0.034203 0.171686 -0.048869 2.68114 11.73013 6.09769 0.000573 0.046358 0.013299 2.64110 5.78561 10.21831 0.003422 0.002578 -0.013033 4.59894 11.75247 7.50163 -0.001696 0.021743 0.006509 4.55686 5.80512 8.83102 0.002847 0.001500 0.009439 4.59851 16.71604 8.02849 0.081810 -0.064009 0.091919 2.71086 15.01073 5.64821 0.251529 0.377513 -0.186306 0.85837 14.92886 2.29302 -0.016261 0.019480 -0.015431 2.55768 4.50279 5.86529 -0.003256 -0.003781 0.002425 0.64040 4.47982 2.34086 -0.005707 -0.006664 -0.005273 2.76993 14.91221 0.50083 0.001515 -0.014902 0.040878 0.90418 15.17571 8.14745 2.068467 -3.503018 1.489656 2.55678 4.48024 0.44550 -0.006000 -0.005119 0.001835 0.64254 4.52171 7.74466 -0.005491 -0.006184 -0.003626 6.52363 15.05839 5.68326 0.011226 -0.105976 -0.119805 4.71132 14.92976 2.27486 -0.048394 0.009629 0.026171 6.38864 4.51002 5.86865 -0.004237 -0.004778 0.002850 4.47413 4.48153 2.33943 -0.005802 -0.002234 -0.002334 6.60692 14.92603 0.47774 -0.016360 0.007465 0.070392 4.54439 15.07014 8.04753 -0.003618 -0.070970 0.016034 6.38964 4.48087 0.44496 -0.005782 -0.004079 0.002449 4.47296 4.51668 7.74642 -0.004896 -0.008102 -0.003776 0.09337 15.03159 1.64103 0.002529 0.000861 -0.001167 7.14890 4.42568 6.52074 0.006785 -0.005991 0.001965 1.39883 4.38969 1.68929 0.006786 -0.005731 -0.004398 2.00655 15.03133 1.15317 0.016089 0.008776 -0.024589 0.29184 15.82725 7.89639 -2.054623 1.599130 -0.456073 7.14733 4.39242 1.09794 0.007617 -0.006818 0.001843 1.40390 4.43197 7.09475 0.007046 -0.008046 -0.004824 7.23672 15.73455 5.67347 -0.038492 -0.021869 -0.055924 3.93355 15.03720 1.63511 0.025822 -0.000270 0.038995 3.31689 4.41796 6.51815 0.008645 -0.005419 0.001780 5.23194 4.39187 1.68684 0.006625 -0.004614 -0.001878 5.84307 15.03120 1.13656 0.026907 0.023338 -0.035095 3.31543 4.39093 1.09703 0.006683 -0.005166 0.003556 5.23391 4.43038 7.09541 0.007495 -0.008613 -0.004082 3.47916 18.44973 6.94553 -0.024418 -0.343045 0.091048 3.54139 17.38352 6.91591 -0.480464 -1.307667 -0.085049 6.15587 17.07866 7.81912 -0.102148 -0.020825 -0.003849 2.77828 17.22340 4.19941 0.205977 -0.172811 0.285876 4.26003 17.23731 9.49627 0.075630 0.014327 0.216778 1.04566 16.92204 5.98817 -0.357979 0.110184 -0.133286 3.30240 20.02342 7.17754 0.503869 -0.239239 -0.671606 4.36162 19.28868 5.76592 -0.005287 1.486832 -0.047064 ----------------------------------------------------------------------------------- total drift: -0.020408 -0.014995 0.039050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.6054104265 eV energy without entropy= -443.5729657208 energy(sigma->0) = -443.59459552 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.926 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.921 0.164 1.790 6 0.710 0.928 0.153 1.791 7 0.726 0.940 0.059 1.726 8 0.706 0.915 0.149 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.626 0.933 0.461 2.020 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.707 15 0.724 0.923 0.060 1.706 16 0.711 0.928 0.154 1.793 17 0.704 0.891 0.142 1.737 18 0.726 0.919 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.919 0.056 1.700 21 0.706 0.915 0.149 1.770 22 0.725 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.062 1.718 26 0.704 0.914 0.166 1.784 27 0.711 0.922 0.152 1.785 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.711 0.925 0.154 1.789 37 0.703 0.912 0.170 1.785 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.771 42 0.628 0.954 0.484 2.066 43 1.237 2.957 0.005 4.199 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.238 2.957 0.009 4.204 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.940 0.010 4.194 52 1.247 2.936 0.009 4.192 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.235 2.971 0.005 4.212 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.136 0.006 0.000 0.143 63 0.162 0.007 0.001 0.170 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 0.133 0.004 0.000 0.138 74 0.965 2.255 0.008 3.228 75 1.472 3.753 0.005 5.230 76 1.475 3.745 0.006 5.225 77 1.474 3.753 0.006 5.232 78 1.471 3.760 0.005 5.236 79 1.498 3.566 0.001 5.065 80 1.500 3.568 0.001 5.069 -------------------------------------------------- tot 61.82 110.33 4.97 177.12 total amount of memory used by VASP MPI-rank0 810242. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9227. 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): 855.174 User time (sec): 852.754 System time (sec): 2.420 Elapsed time (sec): 855.339 Maximum memory used (kb): 1590596. Average memory used (kb): N/A Minor page faults: 186908 Major page faults: 0 Voluntary context switches: 10719