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 19:11:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.333 0.657 0.529- 76 1.59 78 1.63 43 1.64 74 1.67 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.36 17 0.101 0.542 0.824- 48 1.65 36 2.35 16 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 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 2.39 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 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.65 27 2.36 6 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 0.066- 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 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68 43 0.356 0.593 0.522- 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 0.129 0.599 0.753- 63 0.97 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 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.594 0.743- 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 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.032 0.623 0.734- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.622 0.521- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.174 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 0.442 0.726 0.649- 74 1.08 74 0.453 0.684 0.642- 73 1.08 11 1.67 42 1.68 75 0.798 0.675 0.720- 42 1.61 76 0.362 0.680 0.393- 11 1.59 77 0.560 0.680 0.880- 42 1.60 78 0.125 0.668 0.549- 11 1.63 79 0.450 0.784 0.645- 80 0.578 0.766 0.516- 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) 0.848376940 0.307106010 0.063012030 0.848881320 0.385162300 0.444794720 0.098351680 0.307017500 0.192953150 0.098642220 0.383197620 0.317852870 0.855741270 0.541179800 0.436567100 0.103696620 0.537584320 0.307729480 0.849827270 0.458746650 0.064780820 0.845045180 0.229339780 0.442160680 0.099739940 0.458518300 0.193214410 0.094914670 0.228581870 0.313936230 0.332788970 0.657385150 0.529100250 0.848795610 0.307683170 0.564560940 0.849126630 0.383664240 0.939115380 0.098845090 0.308192980 0.693807130 0.099540570 0.386467870 0.812343170 0.849849850 0.537577760 0.948635890 0.101001920 0.541741060 0.823603990 0.850180170 0.464059620 0.562527450 0.845029830 0.228523640 0.942696850 0.099151970 0.465418730 0.693358660 0.095125420 0.229385620 0.814882210 0.348374760 0.307086170 0.063038730 0.348815800 0.385332190 0.444671500 0.598365020 0.307072300 0.192883820 0.599033800 0.383236200 0.317853220 0.354508730 0.539960190 0.433812010 0.606085310 0.538451200 0.308700460 0.350349280 0.458353630 0.066357700 0.345024630 0.229152380 0.442017660 0.600864570 0.458995340 0.194297130 0.595056700 0.228692160 0.313958660 0.348588940 0.307655550 0.564265240 0.349473080 0.383702420 0.939557090 0.598577390 0.307931450 0.693552030 0.599092780 0.385896580 0.812171300 0.348573180 0.536672340 0.951260060 0.596907550 0.539586190 0.824027590 0.349142210 0.464098080 0.562855010 0.345076720 0.228490380 0.942767580 0.599650580 0.464289550 0.692317530 0.595042690 0.229276440 0.814795310 0.596946690 0.659011130 0.743047010 0.355792020 0.592921480 0.521727490 0.111499120 0.589692530 0.211695220 0.334043750 0.177851290 0.541126450 0.083735470 0.176876090 0.215977720 0.362628380 0.588708980 0.046743410 0.128739520 0.599085880 0.753398200 0.333860510 0.176918880 0.041074200 0.084066010 0.178546210 0.714503260 0.853479710 0.593893880 0.526399870 0.614258280 0.590020810 0.211477920 0.833871450 0.178101030 0.541402960 0.584042250 0.177025530 0.215918440 0.861660620 0.589589340 0.044721300 0.594835470 0.594352510 0.743401970 0.833980550 0.176956400 0.040996260 0.583950800 0.178333990 0.714732100 0.011804350 0.593352910 0.151244130 0.933137080 0.174781060 0.601549820 0.182750840 0.173363670 0.155845980 0.262526440 0.593648700 0.106085450 0.031730680 0.622505290 0.733807770 0.932944640 0.173465340 0.101196360 0.183488690 0.175029470 0.654533880 0.941924780 0.621777920 0.520514090 0.513252130 0.593865860 0.152109140 0.433216940 0.174466730 0.601305460 0.682994710 0.173524230 0.155730590 0.761951330 0.594090790 0.105000860 0.432868160 0.173456860 0.101230910 0.683287240 0.174931800 0.654657130 0.442110210 0.726491600 0.649117650 0.452572810 0.683883410 0.642321530 0.797722020 0.674981390 0.720429200 0.362181250 0.679733860 0.393168460 0.560032600 0.680108420 0.879520700 0.125422360 0.668231280 0.549149070 0.449753540 0.784184880 0.645021190 0.577722390 0.766208160 0.515575180 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) 0.84837694 0.30710601 0.06301203 0.84888132 0.38516230 0.44479472 0.09835168 0.30701750 0.19295315 0.09864222 0.38319762 0.31785287 0.85574127 0.54117980 0.43656710 0.10369662 0.53758432 0.30772948 0.84982727 0.45874665 0.06478082 0.84504518 0.22933978 0.44216068 0.09973994 0.45851830 0.19321441 0.09491467 0.22858187 0.31393623 0.33278897 0.65738515 0.52910025 0.84879561 0.30768317 0.56456094 0.84912663 0.38366424 0.93911538 0.09884509 0.30819298 0.69380713 0.09954057 0.38646787 0.81234317 0.84984985 0.53757776 0.94863589 0.10100192 0.54174106 0.82360399 0.85018017 0.46405962 0.56252745 0.84502983 0.22852364 0.94269685 0.09915197 0.46541873 0.69335866 0.09512542 0.22938562 0.81488221 0.34837476 0.30708617 0.06303873 0.34881580 0.38533219 0.44467150 0.59836502 0.30707230 0.19288382 0.59903380 0.38323620 0.31785322 0.35450873 0.53996019 0.43381201 0.60608531 0.53845120 0.30870046 0.35034928 0.45835363 0.06635770 0.34502463 0.22915238 0.44201766 0.60086457 0.45899534 0.19429713 0.59505670 0.22869216 0.31395866 0.34858894 0.30765555 0.56426524 0.34947308 0.38370242 0.93955709 0.59857739 0.30793145 0.69355203 0.59909278 0.38589658 0.81217130 0.34857318 0.53667234 0.95126006 0.59690755 0.53958619 0.82402759 0.34914221 0.46409808 0.56285501 0.34507672 0.22849038 0.94276758 0.59965058 0.46428955 0.69231753 0.59504269 0.22927644 0.81479531 0.59694669 0.65901113 0.74304701 0.35579202 0.59292148 0.52172749 0.11149912 0.58969253 0.21169522 0.33404375 0.17785129 0.54112645 0.08373547 0.17687609 0.21597772 0.36262838 0.58870898 0.04674341 0.12873952 0.59908588 0.75339820 0.33386051 0.17691888 0.04107420 0.08406601 0.17854621 0.71450326 0.85347971 0.59389388 0.52639987 0.61425828 0.59002081 0.21147792 0.83387145 0.17810103 0.54140296 0.58404225 0.17702553 0.21591844 0.86166062 0.58958934 0.04472130 0.59483547 0.59435251 0.74340197 0.83398055 0.17695640 0.04099626 0.58395080 0.17833399 0.71473210 0.01180435 0.59335291 0.15124413 0.93313708 0.17478106 0.60154982 0.18275084 0.17336367 0.15584598 0.26252644 0.59364870 0.10608545 0.03173068 0.62250529 0.73380777 0.93294464 0.17346534 0.10119636 0.18348869 0.17502947 0.65453388 0.94192478 0.62177792 0.52051409 0.51325213 0.59386586 0.15210914 0.43321694 0.17446673 0.60130546 0.68299471 0.17352423 0.15573059 0.76195133 0.59409079 0.10500086 0.43286816 0.17345686 0.10123091 0.68328724 0.17493180 0.65465713 0.44211021 0.72649160 0.64911765 0.45257281 0.68388341 0.64232153 0.79772202 0.67498139 0.72042920 0.36218125 0.67973386 0.39316846 0.56003260 0.68010842 0.87952070 0.12542236 0.66823128 0.54914907 0.44975354 0.78418488 0.64502119 0.57772239 0.76620816 0.51557518 position of ions in cartesian coordinates (Angst): 6.50119733 7.77782823 0.68287775 6.50506244 9.75469744 4.82035603 0.75367876 7.77558661 2.09108345 0.75590520 9.70493956 3.44465419 6.55763093 13.70602785 4.73119117 0.79463757 13.61496801 3.33494438 6.51231135 11.61830941 0.70204659 6.47566572 5.80830514 4.79181025 0.76431713 11.61252617 2.09391480 0.72734061 5.78911016 3.40220855 2.55019516 16.64906779 5.73399698 6.50440564 7.79244550 6.11829369 6.50694228 9.71675728 10.17743754 0.75745981 7.80535705 7.51896826 0.76278934 9.78776257 8.80357414 6.51248439 13.61480187 10.28061379 0.77398781 13.72024243 8.92561058 6.51501566 11.75286675 6.09625623 6.47554809 5.78763541 10.21625086 0.75981146 11.78728784 7.51410807 0.72895561 5.80946609 8.83109038 2.66963062 7.77732576 0.68316711 2.67301036 9.75900011 4.81902066 4.58533098 7.77697448 2.09033211 4.59045591 9.70591665 3.44465799 2.71663585 13.67513976 4.70133354 4.64449234 13.63692278 3.34546715 2.68476157 11.60835570 0.71913565 2.64395824 5.80355901 4.79026031 4.60448529 11.62460778 2.10564852 4.55997900 5.79190338 3.40245163 2.67127191 7.79174599 6.11508911 2.67804716 9.71772423 10.18222447 4.58695840 7.79873349 7.51620367 4.59090788 9.77329396 8.80171154 2.67115114 13.59187102 10.30905260 4.57416225 13.66566777 8.93020124 2.67551167 11.75384079 6.09980609 2.64435741 5.78679306 10.21701738 4.59518236 11.75869000 7.50282508 4.55987164 5.80670097 8.83014862 4.57446218 16.69024768 8.05259364 2.72646983 15.01644799 5.65409646 0.85442891 14.93467095 2.29419614 2.55981066 4.50429734 5.86432803 0.64167328 4.47959923 2.34060671 2.77885754 14.90976137 0.50657049 0.98654382 15.17256881 8.16477218 2.55840647 4.48068294 0.44513178 0.64420624 4.52189702 7.74325760 6.54030037 15.04107518 5.70473226 4.70712263 14.94298504 2.29184120 6.39004031 4.51062231 5.86732464 4.47557417 4.48338398 2.33996427 6.60299150 14.93205754 0.48465636 4.55828369 15.05269054 8.05644043 6.39087635 4.48163318 0.44428713 4.47487338 4.51652230 7.74573760 0.09045791 15.02737447 1.63907196 7.15072276 4.42654008 6.51915180 1.40043796 4.39064298 1.68894341 2.01176636 15.03486571 1.14967560 0.24315537 15.76569348 7.95246559 7.14924807 4.39321789 1.09669126 1.40609218 4.43283136 7.09335384 7.21806378 15.74727196 5.64094653 3.93310240 15.04036554 1.64844630 3.31978473 4.41857930 6.51650361 5.23385676 4.39470935 1.68769289 5.83890924 15.04606217 1.13792162 3.31711200 4.39300313 1.09706569 5.23609845 4.43035775 7.09468953 3.38793475 18.39927156 7.03465674 3.46811070 17.32016802 6.96100542 6.11302361 17.09471368 7.80747855 2.77543114 17.21507569 4.26086882 4.29158582 17.22456187 9.53159450 0.96112409 16.92375904 5.95127125 3.44650635 19.86042311 6.99026234 4.42714445 19.40514110 5.58742228 -------------------------------------------------------------------------------------------------------- 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 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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 2355 Maximum index for augmentation-charges 4211 (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) : 0.2098700E+04 (-0.1159976E+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 = 22459.32749604 -Hartree energ DENC = -36641.94895968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78234282 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01297821 eigenvalues EBANDS = -528.56073876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.70047151 eV energy without entropy = 2098.68749330 energy(sigma->0) = 2098.69614544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2237860E+04 (-0.2148073E+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 = 22459.32749604 -Hartree energ DENC = -36641.94895968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78234282 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00701423 eigenvalues EBANDS = -2766.41429265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.15904636 eV energy without entropy = -139.16606058 energy(sigma->0) = -139.16138443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3248897E+03 (-0.3193744E+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 = 22459.32749604 -Hartree energ DENC = -36641.94895968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78234282 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03103461 eigenvalues EBANDS = -3091.26594127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.04874382 eV energy without entropy = -464.01770921 energy(sigma->0) = -464.03839895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1290144E+02 (-0.1285596E+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 = 22459.32749604 -Hartree energ DENC = -36641.94895968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78234282 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03142293 eigenvalues EBANDS = -3104.16699173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.95018260 eV energy without entropy = -476.91875967 energy(sigma->0) = -476.93970829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4529039E+00 (-0.4526706E+00) number of electron 325.9999736 magnetization augmentation part 12.3251274 magnetization Broyden mixing: rms(total) = 0.43249E+01 rms(broyden)= 0.43218E+01 rms(prec ) = 0.45267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -36641.94895968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78234282 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03145446 eigenvalues EBANDS = -3104.61986410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.40308650 eV energy without entropy = -477.37163204 energy(sigma->0) = -477.39260168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2432522E+02 (-0.1474898E+02) number of electron 325.9999764 magnetization augmentation part 7.8974379 magnetization Broyden mixing: rms(total) = 0.42284E+01 rms(broyden)= 0.42262E+01 rms(prec ) = 0.46381E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5205 0.5205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37032.67529803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.89020077 PAW double counting = 19957.27498975 -19288.78147186 entropy T*S EENTRO = 0.01919485 eigenvalues EBANDS = -2710.01485021 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.07786448 eV energy without entropy = -453.09705933 energy(sigma->0) = -453.08426277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.7875740E+00 (-0.8354844E+01) number of electron 325.9999768 magnetization augmentation part 9.5992105 magnetization Broyden mixing: rms(total) = 0.21898E+01 rms(broyden)= 0.21865E+01 rms(prec ) = 0.23250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 1.1568 0.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37066.64594030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48222882 PAW double counting = 23431.45779684 -22761.08813922 entropy T*S EENTRO = -0.02332411 eigenvalues EBANDS = -2677.25743080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.86543852 eV energy without entropy = -453.84211442 energy(sigma->0) = -453.85766382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.6437616E+01 (-0.9745480E+00) number of electron 325.9999771 magnetization augmentation part 9.6360073 magnetization Broyden mixing: rms(total) = 0.13651E+01 rms(broyden)= 0.13649E+01 rms(prec ) = 0.14987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1122 0.3939 0.9526 1.9902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37114.99075883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28768538 PAW double counting = 28999.08878408 -28329.66495185 entropy T*S EENTRO = -0.01554117 eigenvalues EBANDS = -2626.34241031 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.42782246 eV energy without entropy = -447.41228129 energy(sigma->0) = -447.42264207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.4578248E+00 (-0.2012995E+01) number of electron 325.9999801 magnetization augmentation part 8.8307546 magnetization Broyden mixing: rms(total) = 0.12003E+01 rms(broyden)= 0.11898E+01 rms(prec ) = 0.12553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8797 1.9693 0.9656 0.3849 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37141.92114703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57253947 PAW double counting = 34842.02063298 -34173.68993122 entropy T*S EENTRO = 0.02162691 eigenvalues EBANDS = -2604.18308902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.96999767 eV energy without entropy = -446.99162458 energy(sigma->0) = -446.97720664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.8324861E+00 (-0.3820503E+00) number of electron 325.9999799 magnetization augmentation part 8.8116633 magnetization Broyden mixing: rms(total) = 0.10760E+01 rms(broyden)= 0.10753E+01 rms(prec ) = 0.11299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8428 1.9139 0.9667 0.3932 0.4701 0.4701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37142.90896321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56178514 PAW double counting = 34900.48472276 -34231.91869836 entropy T*S EENTRO = 0.02948381 eigenvalues EBANDS = -2602.59521197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13751158 eV energy without entropy = -446.16699539 energy(sigma->0) = -446.14733952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.5715525E+00 (-0.3606195E-01) number of electron 325.9999798 magnetization augmentation part 8.8525290 magnetization Broyden mixing: rms(total) = 0.95522E+00 rms(broyden)= 0.95489E+00 rms(prec ) = 0.10113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9324 1.6592 1.1165 1.1165 0.9249 0.3986 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37141.82532383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.36217086 PAW double counting = 34547.46538612 -33878.59371132 entropy T*S EENTRO = 0.01266239 eigenvalues EBANDS = -2603.19651353 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56595907 eV energy without entropy = -445.57862146 energy(sigma->0) = -445.57017986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1200251E+01 (-0.2391562E+00) number of electron 325.9999770 magnetization augmentation part 9.5699510 magnetization Broyden mixing: rms(total) = 0.90528E+00 rms(broyden)= 0.89378E+00 rms(prec ) = 0.99917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 2.2423 1.0165 1.0165 0.8301 0.8301 0.3774 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37144.62553175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.56207624 PAW double counting = 33456.80912437 -32787.17484114 entropy T*S EENTRO = -0.02971523 eigenvalues EBANDS = -2599.11619038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36570765 eV energy without entropy = -444.33599242 energy(sigma->0) = -444.35580257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1888611E+00 (-0.9641726E+00) number of electron 325.9999797 magnetization augmentation part 8.9387689 magnetization Broyden mixing: rms(total) = 0.57525E+00 rms(broyden)= 0.56250E+00 rms(prec ) = 0.61559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8919 2.3372 1.0634 1.0634 0.6818 0.6818 0.5745 0.3819 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37146.76322047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06561733 PAW double counting = 34632.32911488 -33962.88244939 entropy T*S EENTRO = 0.00394239 eigenvalues EBANDS = -2598.51694377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.55456878 eV energy without entropy = -444.55851117 energy(sigma->0) = -444.55588291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.3849155E+00 (-0.2434147E-01) number of electron 325.9999792 magnetization augmentation part 9.0370453 magnetization Broyden mixing: rms(total) = 0.24977E+00 rms(broyden)= 0.24970E+00 rms(prec ) = 0.27521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 2.3547 1.2755 1.2755 1.0102 0.5932 0.5932 0.6744 0.3737 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37150.31373134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01110368 PAW double counting = 34524.08730653 -33854.54247850 entropy T*S EENTRO = -0.02767220 eigenvalues EBANDS = -2594.59355172 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16965331 eV energy without entropy = -444.14198111 energy(sigma->0) = -444.16042924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.1180359E-01 (-0.3238600E-01) number of electron 325.9999784 magnetization augmentation part 9.2521886 magnetization Broyden mixing: rms(total) = 0.24324E+00 rms(broyden)= 0.23902E+00 rms(prec ) = 0.25873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 2.3864 1.6554 1.6554 0.9062 0.9062 0.8493 0.5535 0.5535 0.3761 0.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37153.20644540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93825266 PAW double counting = 34568.08707506 -33898.46836418 entropy T*S EENTRO = -0.06161818 eigenvalues EBANDS = -2591.65611992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15784972 eV energy without entropy = -444.09623154 energy(sigma->0) = -444.13731032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1436655E-01 (-0.3721825E-02) number of electron 325.9999789 magnetization augmentation part 9.1337817 magnetization Broyden mixing: rms(total) = 0.82043E-01 rms(broyden)= 0.79902E-01 rms(prec ) = 0.86384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 2.4897 1.8082 1.8082 0.9682 0.9682 0.8610 0.8610 0.5404 0.5404 0.3762 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37158.17840368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16891523 PAW double counting = 34801.18933215 -34131.64043951 entropy T*S EENTRO = -0.02527010 eigenvalues EBANDS = -2586.89572058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17221626 eV energy without entropy = -444.14694616 energy(sigma->0) = -444.16379289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2275921E-01 (-0.9162947E-03) number of electron 325.9999783 magnetization augmentation part 9.2678956 magnetization Broyden mixing: rms(total) = 0.25465E+00 rms(broyden)= 0.25288E+00 rms(prec ) = 0.28104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 2.2862 2.2862 1.4396 1.4396 1.0297 1.0297 0.5741 0.5741 0.6488 0.6488 0.3768 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37161.62632438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24348032 PAW double counting = 34844.61010939 -34175.04326171 entropy T*S EENTRO = -0.06609173 eigenvalues EBANDS = -2583.52225761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19497548 eV energy without entropy = -444.12888375 energy(sigma->0) = -444.17294490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3520254E-01 (-0.6025423E-03) number of electron 325.9999788 magnetization augmentation part 9.1590960 magnetization Broyden mixing: rms(total) = 0.27173E-01 rms(broyden)= 0.17673E-01 rms(prec ) = 0.19291E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0964 2.3081 2.3081 1.6504 1.6504 1.1516 1.0213 1.0213 0.5716 0.5716 0.6226 0.6226 0.3769 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37161.54174647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29548190 PAW double counting = 34851.04862112 -34181.48640848 entropy T*S EENTRO = -0.03645041 eigenvalues EBANDS = -2583.64864083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15977293 eV energy without entropy = -444.12332252 energy(sigma->0) = -444.14762279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2083374E-01 (-0.6273111E-03) number of electron 325.9999789 magnetization augmentation part 9.1206396 magnetization Broyden mixing: rms(total) = 0.81673E-01 rms(broyden)= 0.80671E-01 rms(prec ) = 0.88968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0937 2.7826 2.3890 1.4942 1.4942 1.0578 1.0578 1.0923 0.7738 0.5782 0.5782 0.6298 0.6298 0.3768 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37162.45401495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34197764 PAW double counting = 34878.20257155 -34208.65889095 entropy T*S EENTRO = -0.02223639 eigenvalues EBANDS = -2582.79938380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18060667 eV energy without entropy = -444.15837028 energy(sigma->0) = -444.17319454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3547387E-02 (-0.1366586E-03) number of electron 325.9999788 magnetization augmentation part 9.1475042 magnetization Broyden mixing: rms(total) = 0.15047E-01 rms(broyden)= 0.14391E-01 rms(prec ) = 0.15898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 2.6030 2.5023 1.5125 1.5125 1.3029 1.3029 0.9414 0.9414 0.8307 0.5766 0.5766 0.6230 0.6230 0.3768 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37163.47073278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35594327 PAW double counting = 34880.63632262 -34211.09076483 entropy T*S EENTRO = -0.03336912 eigenvalues EBANDS = -2581.78382868 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17705928 eV energy without entropy = -444.14369016 energy(sigma->0) = -444.16593624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3378122E-02 (-0.1323487E-03) number of electron 325.9999787 magnetization augmentation part 9.1710213 magnetization Broyden mixing: rms(total) = 0.39158E-01 rms(broyden)= 0.38679E-01 rms(prec ) = 0.43084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0969 2.8438 2.3455 1.4640 1.4640 1.2935 1.2935 0.9718 0.9718 0.8752 0.8752 0.5761 0.5761 0.6233 0.6233 0.3768 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37163.74936395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33888304 PAW double counting = 34867.05165341 -34197.50122771 entropy T*S EENTRO = -0.04180544 eigenvalues EBANDS = -2581.48794698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18043740 eV energy without entropy = -444.13863196 energy(sigma->0) = -444.16650226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3372423E-03 (-0.4833823E-04) number of electron 325.9999788 magnetization augmentation part 9.1510811 magnetization Broyden mixing: rms(total) = 0.86647E-02 rms(broyden)= 0.78595E-02 rms(prec ) = 0.88358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 3.1660 2.7167 1.7562 1.5142 1.5142 1.1636 1.1636 0.9852 0.9444 0.9444 0.5765 0.5765 0.7192 0.6357 0.6357 0.3768 0.3768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37164.12128211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35487636 PAW double counting = 34874.60926262 -34205.06611009 entropy T*S EENTRO = -0.03403118 eigenvalues EBANDS = -2581.13286049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18077464 eV energy without entropy = -444.14674346 energy(sigma->0) = -444.16943092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1942440E-02 (-0.3602454E-04) number of electron 325.9999788 magnetization augmentation part 9.1580220 magnetization Broyden mixing: rms(total) = 0.84082E-02 rms(broyden)= 0.83579E-02 rms(prec ) = 0.93424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 3.7391 2.6767 2.4470 1.4583 1.4583 1.1533 1.1533 0.9668 0.9668 0.5766 0.5766 0.8046 0.8046 0.7868 0.3768 0.3768 0.6320 0.6320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37164.72303656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35585355 PAW double counting = 34867.91920752 -34198.37770272 entropy T*S EENTRO = -0.03658163 eigenvalues EBANDS = -2580.52982749 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18271709 eV energy without entropy = -444.14613545 energy(sigma->0) = -444.17052321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.5814806E-03 (-0.1038377E-04) number of electron 325.9999788 magnetization augmentation part 9.1528217 magnetization Broyden mixing: rms(total) = 0.46209E-02 rms(broyden)= 0.44853E-02 rms(prec ) = 0.49619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 4.3473 2.5679 2.4203 1.5498 1.5498 1.0514 1.0514 1.0225 1.0225 0.9712 0.9712 0.5767 0.5767 0.3768 0.3768 0.8774 0.6338 0.6338 0.7286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37165.11728898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36414060 PAW double counting = 34870.83781456 -34201.29922887 entropy T*S EENTRO = -0.03453222 eigenvalues EBANDS = -2580.14357391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18329857 eV energy without entropy = -444.14876635 energy(sigma->0) = -444.17178783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.3185337E-03 (-0.4005714E-05) number of electron 325.9999788 magnetization augmentation part 9.1523987 magnetization Broyden mixing: rms(total) = 0.47558E-02 rms(broyden)= 0.47495E-02 rms(prec ) = 0.51936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 5.1927 2.8266 2.4633 1.5748 1.5748 1.4597 1.1331 1.1331 1.0483 1.0483 1.0225 0.5767 0.5767 0.3768 0.3768 0.8060 0.8060 0.7269 0.6355 0.6355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37165.33507795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36630692 PAW double counting = 34874.33404609 -34204.79523643 entropy T*S EENTRO = -0.03452631 eigenvalues EBANDS = -2579.92849967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18361710 eV energy without entropy = -444.14909079 energy(sigma->0) = -444.17210833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.1922112E-03 (-0.4084698E-05) number of electron 325.9999788 magnetization augmentation part 9.1534951 magnetization Broyden mixing: rms(total) = 0.21564E-02 rms(broyden)= 0.21473E-02 rms(prec ) = 0.23427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 5.7997 2.6468 2.4898 2.1574 1.4566 1.4566 1.0813 1.0813 0.9704 0.9704 1.0284 1.0284 0.5767 0.5767 0.3768 0.3768 0.8719 0.8719 0.7389 0.6343 0.6343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37165.43005465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36260650 PAW double counting = 34872.93847727 -34203.39722575 entropy T*S EENTRO = -0.03495195 eigenvalues EBANDS = -2579.83203098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18380931 eV energy without entropy = -444.14885736 energy(sigma->0) = -444.17215866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6405088E-04 (-0.4862795E-06) number of electron 325.9999788 magnetization augmentation part 9.1532993 magnetization Broyden mixing: rms(total) = 0.25552E-02 rms(broyden)= 0.25551E-02 rms(prec ) = 0.27996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 6.5943 2.7090 2.7090 2.4206 1.4613 1.4613 1.1209 1.1209 1.0914 1.0914 1.0895 1.0895 0.5767 0.5767 0.3768 0.3768 0.6343 0.6343 0.8204 0.8204 0.8282 0.7459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37165.47566030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36286939 PAW double counting = 34873.14082602 -34203.59922926 entropy T*S EENTRO = -0.03485836 eigenvalues EBANDS = -2579.78719110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18387336 eV energy without entropy = -444.14901500 energy(sigma->0) = -444.17225391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.4437401E-04 (-0.9207334E-06) number of electron 325.9999788 magnetization augmentation part 9.1545345 magnetization Broyden mixing: rms(total) = 0.52773E-03 rms(broyden)= 0.45107E-03 rms(prec ) = 0.50803E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 6.9407 2.8058 2.4906 2.4906 1.5085 1.5085 1.0959 1.0959 1.1875 1.0076 1.0076 0.5767 0.5767 0.3768 0.3768 0.9334 0.9334 1.0115 0.6345 0.6345 0.8507 0.8507 0.7269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37165.49274262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36109338 PAW double counting = 34871.77239316 -34202.22988160 entropy T*S EENTRO = -0.03530516 eigenvalues EBANDS = -2579.76884513 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18391774 eV energy without entropy = -444.14861257 energy(sigma->0) = -444.17214935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1651167E-04 (-0.1777443E-06) number of electron 325.9999788 magnetization augmentation part 9.1545506 magnetization Broyden mixing: rms(total) = 0.30244E-03 rms(broyden)= 0.30004E-03 rms(prec ) = 0.34307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 7.0841 2.7565 2.5621 2.5621 1.5489 1.5489 1.1656 1.1656 1.2083 1.2083 1.3503 1.0038 1.0038 0.5767 0.5767 0.3768 0.3768 0.6346 0.6346 0.9656 0.8059 0.8059 0.8620 0.7340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37165.48616240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36030497 PAW double counting = 34871.09399938 -34201.55135473 entropy T*S EENTRO = -0.03527605 eigenvalues EBANDS = -2579.77481566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18393425 eV energy without entropy = -444.14865820 energy(sigma->0) = -444.17217556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2395947E-04 (-0.2678223E-06) number of electron 325.9999788 magnetization augmentation part 9.1550808 magnetization Broyden mixing: rms(total) = 0.12492E-02 rms(broyden)= 0.12445E-02 rms(prec ) = 0.13718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 7.2411 2.9920 2.4647 2.3479 1.5076 1.5076 1.1166 1.1166 1.4204 1.1095 1.1095 1.1857 1.1857 0.5767 0.5767 0.3768 0.3768 0.6345 0.6345 0.8801 0.8801 0.9566 0.9566 0.7467 0.7804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37165.49284844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35964781 PAW double counting = 34870.67446263 -34201.13146358 entropy T*S EENTRO = -0.03544017 eigenvalues EBANDS = -2579.76768669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18395821 eV energy without entropy = -444.14851803 energy(sigma->0) = -444.17214482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9220654E-05 (-0.8037114E-07) number of electron 325.9999788 magnetization augmentation part 9.1550808 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22459.32749604 -Hartree energ DENC = -37165.50524480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36014165 PAW double counting = 34870.93918933 -34201.39640963 entropy T*S EENTRO = -0.03529342 eigenvalues EBANDS = -2579.75572080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18396743 eV energy without entropy = -444.14867401 energy(sigma->0) = -444.17220296 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.7366 2 -89.7652 3 -89.7349 4 -89.7349 5 -89.8618 6 -89.8746 7 -89.5964 8 -90.0783 9 -89.5957 10 -90.0722 11 -90.3480 12 -89.7038 13 -89.7396 14 -89.7144 15 -89.7913 16 -89.8524 17 -89.8489 18 -89.7132 19 -90.0693 20 -89.7283 21 -90.0803 22 -89.7328 23 -89.7758 24 -89.7359 25 -89.7371 26 -89.9629 27 -89.8656 28 -89.5693 29 -90.0826 30 -89.5980 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----------------------------------------------------------------------------------- 6.50120 7.77783 0.68288 0.002660 0.007617 0.004320 6.50506 9.75470 4.82036 -0.000843 0.012553 -0.004586 0.75368 7.77559 2.09108 0.001787 0.005013 0.003067 0.75591 9.70494 3.44465 -0.001517 0.010221 0.014329 6.55763 13.70603 4.73119 0.010705 -0.001355 0.006283 0.79464 13.61497 3.33494 -0.014772 -0.021887 -0.004974 6.51231 11.61831 0.70205 0.006693 -0.007738 0.018753 6.47567 5.80831 4.79181 0.002077 -0.001663 -0.005402 0.76432 11.61253 2.09391 -0.014639 -0.013127 -0.020466 0.72734 5.78911 3.40221 0.002508 -0.000931 0.008886 2.55020 16.64907 5.73400 -0.095457 -0.145528 0.035433 6.50441 7.79245 6.11829 0.002656 0.000542 0.006947 6.50694 9.71676 10.17744 0.009227 0.026706 -0.010660 0.75746 7.80536 7.51897 0.003832 0.008648 -0.001116 0.76279 9.78776 8.80357 -0.007132 -0.003860 0.004803 6.51248 13.61480 10.28061 0.007187 -0.006762 0.014149 0.77399 13.72024 8.92561 -0.003391 0.011555 0.017557 6.51502 11.75287 6.09626 -0.003453 -0.011448 -0.000460 6.47555 5.78764 10.21625 0.001785 -0.004207 -0.009812 0.75981 11.78729 7.51411 -0.001341 -0.030651 -0.015530 0.72896 5.80947 8.83109 0.001621 0.006528 -0.000595 2.66963 7.77733 0.68317 -0.003585 -0.003446 0.002790 2.67301 9.75900 4.81902 0.000166 -0.011674 -0.016154 4.58533 7.77697 2.09033 -0.002587 0.010063 0.005832 4.59046 9.70592 3.44466 0.000939 0.033445 0.006933 2.71664 13.67514 4.70133 -0.014914 0.035349 0.032356 4.64449 13.63692 3.34547 0.013359 -0.018470 0.012738 2.68476 11.60836 0.71914 0.007156 -0.036366 0.044801 2.64396 5.80356 4.79026 -0.000589 0.008021 -0.002052 4.60449 11.62461 2.10565 0.027312 -0.005102 -0.038709 4.55998 5.79190 3.40245 -0.000854 -0.006034 0.008528 2.67127 7.79175 6.11509 -0.000341 0.001562 0.002824 2.67805 9.71772 10.18222 -0.007410 0.002455 -0.013454 4.58696 7.79873 7.51620 -0.001842 -0.006287 -0.009224 4.59091 9.77329 8.80171 0.005827 -0.012189 0.014439 2.67115 13.59187 10.30905 0.056643 -0.015314 0.009971 4.57416 13.66567 8.93020 0.047066 -0.037134 0.019640 2.67551 11.75384 6.09981 -0.000189 -0.055509 0.015382 2.64436 5.78679 10.21702 -0.001330 -0.003767 -0.007815 4.59518 11.75869 7.50283 -0.003069 -0.018335 0.010310 4.55987 5.80670 8.83015 -0.002620 -0.001326 0.003533 4.57446 16.69025 8.05259 -0.022400 -0.032304 0.005009 2.72647 15.01645 5.65410 -0.009687 0.152233 0.014594 0.85443 14.93467 2.29420 -0.005119 0.009170 0.000453 2.55981 4.50430 5.86433 0.002888 0.009705 -0.000796 0.64167 4.47960 2.34061 0.002537 0.001539 0.002332 2.77886 14.90976 0.50657 0.008147 0.018192 0.021062 0.98654 15.17257 8.16477 -0.020511 -0.134836 0.044574 2.55841 4.48068 0.44513 0.003466 -0.000361 -0.001258 0.64421 4.52190 7.74326 0.003627 0.002655 0.003814 6.54030 15.04108 5.70473 -0.058789 -0.057324 0.005837 4.70712 14.94299 2.29184 0.002682 0.012179 0.003616 6.39004 4.51062 5.86732 0.002798 -0.001866 -0.000971 4.47557 4.48338 2.33996 0.002153 -0.003825 0.001305 6.60299 14.93206 0.48466 0.008591 0.033747 0.007733 4.55828 15.05269 8.05644 -0.044779 0.050311 -0.026839 6.39088 4.48163 0.44429 0.000772 -0.001413 -0.000583 4.47487 4.51652 7.74574 0.003966 -0.002162 0.001655 0.09046 15.02737 1.63907 -0.010934 0.003236 0.001356 7.15072 4.42654 6.51915 0.001598 -0.000843 0.000725 1.40044 4.39064 1.68894 0.001480 -0.001384 -0.000980 2.01177 15.03487 1.14968 -0.017033 0.011528 0.017300 0.24316 15.76569 7.95247 -0.148103 0.088045 0.001561 7.14925 4.39322 1.09669 0.001157 -0.001997 0.001220 1.40609 4.43283 7.09335 0.000218 -0.000394 0.000590 7.21806 15.74727 5.64095 0.003790 0.054713 -0.040068 3.93310 15.04037 1.64845 -0.003541 0.007195 0.004420 3.31978 4.41858 6.51650 0.001476 0.003490 0.000030 5.23386 4.39471 1.68769 0.001959 -0.002575 -0.001799 5.83891 15.04606 1.13792 -0.002398 -0.004834 -0.012281 3.31711 4.39300 1.09707 0.001859 -0.002316 0.002191 5.23610 4.43036 7.09469 0.002200 -0.001127 -0.000920 3.38793 18.39927 7.03466 0.067902 -0.450708 -0.109348 3.46811 17.32017 6.96101 -0.126805 -0.146618 0.139955 6.11302 17.09471 7.80748 0.056858 -0.016770 -0.064978 2.77543 17.21508 4.26087 0.139593 0.018040 -0.025102 4.29159 17.22456 9.53159 -0.022918 -0.030443 0.080569 0.96112 16.92376 5.95127 0.007181 -0.041521 -0.053503 3.44651 19.86042 6.99026 0.233521 0.279812 -0.339444 4.42714 19.40514 5.58742 -0.098736 0.479661 0.153374 ----------------------------------------------------------------------------------- total drift: 0.025456 0.014601 0.003836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1839674272 eV energy without entropy= -444.1486740106 energy(sigma->0) = -444.17220296 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.705 0.924 0.165 1.794 6 0.710 0.926 0.152 1.788 7 0.726 0.936 0.059 1.721 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.628 0.949 0.477 2.054 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.920 0.060 1.703 16 0.711 0.925 0.152 1.787 17 0.705 0.924 0.165 1.794 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.914 0.055 1.696 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.060 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.930 0.062 1.716 26 0.704 0.920 0.170 1.794 27 0.710 0.923 0.152 1.786 28 0.726 0.942 0.060 1.727 29 0.706 0.914 0.148 1.769 30 0.726 0.935 0.058 1.720 31 0.706 0.917 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 1.707 35 0.723 0.924 0.060 1.707 36 0.710 0.932 0.154 1.796 37 0.704 0.922 0.172 1.798 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.629 0.956 0.486 2.071 43 1.236 2.971 0.005 4.213 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.246 2.942 0.010 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.944 0.010 4.198 52 1.247 2.936 0.009 4.192 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 1.236 2.977 0.005 4.218 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 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.004 0.000 0.137 74 0.962 2.259 0.007 3.229 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.231 77 1.474 3.752 0.006 5.231 78 1.471 3.756 0.005 5.232 79 1.499 3.576 0.003 5.077 80 1.502 3.549 0.002 5.053 -------------------------------------------------- tot 61.82 110.38 5.01 177.21 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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): 783.512 User time (sec): 781.776 System time (sec): 1.736 Elapsed time (sec): 783.623 Maximum memory used (kb): 1581492. Average memory used (kb): N/A Minor page faults: 180476 Major page faults: 0 Voluntary context switches: 8570