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 21:10:34 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36 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 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.338 0.658 0.522- 76 1.59 78 1.62 43 1.64 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37 17 0.102 0.542 0.824- 48 1.66 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40 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 0.445- 32 2.35 4 2.36 25 2.36 38 2.36 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.354 0.540 0.434- 43 1.64 6 2.37 27 2.37 38 2.38 27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37 28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 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 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.36 37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.349 0.464 0.563- 23 2.36 40 2.37 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 0.599 0.464 0.692- 35 2.37 38 2.37 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 0.603 0.660 0.739- 77 1.60 75 1.60 56 1.64 74 1.70 43 0.352 0.593 0.521- 11 1.64 26 1.64 44 0.111 0.590 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 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.125 0.599 0.752- 63 0.98 17 1.66 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 0.855 0.594 0.527- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.027 0.622 0.737- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.939 0.623 0.518- 51 0.98 67 0.513 0.594 0.153- 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 0.434 0.748 0.656- 79 0.92 74 0.470 0.686 0.629- 11 1.69 42 1.70 75 0.805 0.675 0.720- 42 1.60 76 0.362 0.679 0.385- 11 1.59 77 0.558 0.680 0.875- 42 1.60 78 0.133 0.668 0.547- 11 1.62 79 0.417 0.783 0.676- 73 0.92 80 0.590 0.744 0.518- 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) 0.848408370 0.307097750 0.063012680 0.848703280 0.385249030 0.444909120 0.098395290 0.307019850 0.193143930 0.098581820 0.383282910 0.318000850 0.856191210 0.541086830 0.436774570 0.102834690 0.537376530 0.306941740 0.850137800 0.458942040 0.064239760 0.845164110 0.229285880 0.442213030 0.099335150 0.458485200 0.192868050 0.095012750 0.228535040 0.313935640 0.338136530 0.657854800 0.521736400 0.848840890 0.307666220 0.564516570 0.849262310 0.383790920 0.938991420 0.099002110 0.308254450 0.693847280 0.099425490 0.386484760 0.812071450 0.850984320 0.537851670 0.948892060 0.101646200 0.541540200 0.824401880 0.850052570 0.464044910 0.562949990 0.845082860 0.228440970 0.942668010 0.099179190 0.465259130 0.693307240 0.095207350 0.229381340 0.814742720 0.348268630 0.306998910 0.062979160 0.348668820 0.385498960 0.444841520 0.598243250 0.307054050 0.193123430 0.598801820 0.383401420 0.317883430 0.353699600 0.539919270 0.433946140 0.606811320 0.538151280 0.308229180 0.350363900 0.458082800 0.066595610 0.345104020 0.229214570 0.442070300 0.601559210 0.458870430 0.193421510 0.595131850 0.228579310 0.313989830 0.348636100 0.307787290 0.564012680 0.349120320 0.383579790 0.939295350 0.598494650 0.307939990 0.693550000 0.598974390 0.385901900 0.812151020 0.349925000 0.536651470 0.952168310 0.597895040 0.539948220 0.823923060 0.348797920 0.463812480 0.563354450 0.345062510 0.228406620 0.942765090 0.599240990 0.464247490 0.692391570 0.595032750 0.229247440 0.814693130 0.603290400 0.659811310 0.738661270 0.351873500 0.593196640 0.520616300 0.111135240 0.589707590 0.211781990 0.334095800 0.177970520 0.541180220 0.083760100 0.176879680 0.215965440 0.362699030 0.588794180 0.047414030 0.125182460 0.598637360 0.751984750 0.333906750 0.176891910 0.041095380 0.084120360 0.178526830 0.714547810 0.854611280 0.593558460 0.527024580 0.614361420 0.589919470 0.211536780 0.833926270 0.178087740 0.541435060 0.584058510 0.176961930 0.215923330 0.861598890 0.589882470 0.044859410 0.594866580 0.595100900 0.743360340 0.833953040 0.176925790 0.041017800 0.584045540 0.178314890 0.714731670 0.011365970 0.593414500 0.151461690 0.933177610 0.174668020 0.601530870 0.182753660 0.173246890 0.155870100 0.262217700 0.593916480 0.106433370 0.027181520 0.622471670 0.736691790 0.932948910 0.173340060 0.101152430 0.183473570 0.174892770 0.654598950 0.938525370 0.622648400 0.518139940 0.512969180 0.594053250 0.152530940 0.433275410 0.174415100 0.601267460 0.683007810 0.173390820 0.155762070 0.761604970 0.594247590 0.104951310 0.432895760 0.173326610 0.101219670 0.683352280 0.174797860 0.654688720 0.433894550 0.747857220 0.656202620 0.469881510 0.685724830 0.628801650 0.805200890 0.674584690 0.720052520 0.362058590 0.679217990 0.385162610 0.557866350 0.679956580 0.874982400 0.133209890 0.668481190 0.546740180 0.416581300 0.782851480 0.675528470 0.589698310 0.743538520 0.517796290 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) 0.84840837 0.30709775 0.06301268 0.84870328 0.38524903 0.44490912 0.09839529 0.30701985 0.19314393 0.09858182 0.38328291 0.31800085 0.85619121 0.54108683 0.43677457 0.10283469 0.53737653 0.30694174 0.85013780 0.45894204 0.06423976 0.84516411 0.22928588 0.44221303 0.09933515 0.45848520 0.19286805 0.09501275 0.22853504 0.31393564 0.33813653 0.65785480 0.52173640 0.84884089 0.30766622 0.56451657 0.84926231 0.38379092 0.93899142 0.09900211 0.30825445 0.69384728 0.09942549 0.38648476 0.81207145 0.85098432 0.53785167 0.94889206 0.10164620 0.54154020 0.82440188 0.85005257 0.46404491 0.56294999 0.84508286 0.22844097 0.94266801 0.09917919 0.46525913 0.69330724 0.09520735 0.22938134 0.81474272 0.34826863 0.30699891 0.06297916 0.34866882 0.38549896 0.44484152 0.59824325 0.30705405 0.19312343 0.59880182 0.38340142 0.31788343 0.35369960 0.53991927 0.43394614 0.60681132 0.53815128 0.30822918 0.35036390 0.45808280 0.06659561 0.34510402 0.22921457 0.44207030 0.60155921 0.45887043 0.19342151 0.59513185 0.22857931 0.31398983 0.34863610 0.30778729 0.56401268 0.34912032 0.38357979 0.93929535 0.59849465 0.30793999 0.69355000 0.59897439 0.38590190 0.81215102 0.34992500 0.53665147 0.95216831 0.59789504 0.53994822 0.82392306 0.34879792 0.46381248 0.56335445 0.34506251 0.22840662 0.94276509 0.59924099 0.46424749 0.69239157 0.59503275 0.22924744 0.81469313 0.60329040 0.65981131 0.73866127 0.35187350 0.59319664 0.52061630 0.11113524 0.58970759 0.21178199 0.33409580 0.17797052 0.54118022 0.08376010 0.17687968 0.21596544 0.36269903 0.58879418 0.04741403 0.12518246 0.59863736 0.75198475 0.33390675 0.17689191 0.04109538 0.08412036 0.17852683 0.71454781 0.85461128 0.59355846 0.52702458 0.61436142 0.58991947 0.21153678 0.83392627 0.17808774 0.54143506 0.58405851 0.17696193 0.21592333 0.86159889 0.58988247 0.04485941 0.59486658 0.59510090 0.74336034 0.83395304 0.17692579 0.04101780 0.58404554 0.17831489 0.71473167 0.01136597 0.59341450 0.15146169 0.93317761 0.17466802 0.60153087 0.18275366 0.17324689 0.15587010 0.26221770 0.59391648 0.10643337 0.02718152 0.62247167 0.73669179 0.93294891 0.17334006 0.10115243 0.18347357 0.17489277 0.65459895 0.93852537 0.62264840 0.51813994 0.51296918 0.59405325 0.15253094 0.43327541 0.17441510 0.60126746 0.68300781 0.17339082 0.15576207 0.76160497 0.59424759 0.10495131 0.43289576 0.17332661 0.10121967 0.68335228 0.17479786 0.65468872 0.43389455 0.74785722 0.65620262 0.46988151 0.68572483 0.62880165 0.80520089 0.67458469 0.72005252 0.36205859 0.67921799 0.38516261 0.55786635 0.67995658 0.87498240 0.13320989 0.66848119 0.54674018 0.41658130 0.78285148 0.67552847 0.58969831 0.74353852 0.51779629 position of ions in cartesian coordinates (Angst): 6.50143818 7.77761904 0.68288480 6.50369810 9.75689398 4.82159581 0.75401295 7.77564613 2.09315099 0.75544234 9.70709964 3.44625789 6.56107886 13.70367327 4.73343958 0.78803251 13.60970547 3.32640744 6.51469098 11.62325789 0.69618298 6.47657709 5.80694005 4.79237758 0.76121519 11.61168787 2.09016120 0.72809220 5.78792413 3.40220215 2.59117404 16.66096224 5.65419302 6.50475262 7.79201622 6.11781284 6.50798201 9.71996560 10.17609416 0.75866307 7.80691385 7.51940337 0.76190747 9.78819033 8.80062944 6.52117794 13.62173896 10.28338997 0.77892500 13.71515541 8.93425752 6.51403785 11.75249420 6.10083541 6.47595446 5.78554169 10.21593832 0.76002005 11.78324578 7.51355082 0.72958344 5.80935769 8.82957869 2.66881734 7.77511579 0.68252153 2.67188403 9.76322376 4.82086321 4.58439785 7.77651228 2.09292882 4.58867823 9.71010104 3.44498538 2.71043540 13.67410342 4.70278715 4.65005583 13.62932695 3.34035976 2.68487360 11.60149661 0.72171394 2.64456662 5.80513404 4.79083078 4.60980838 11.62144428 2.09615919 4.56055488 5.78904532 3.40278943 2.67163330 7.79508246 6.11235206 2.67534392 9.71461848 10.17938792 4.58632435 7.79894977 7.51618167 4.59000065 9.77342870 8.80149176 2.68151027 13.59134246 10.31889554 4.58172948 13.67483661 8.92906842 2.67287334 11.74660763 6.10521865 2.64424852 5.78467174 10.21699040 4.59204363 11.75762478 7.50362747 4.55979547 5.80596651 8.82904127 4.62307466 16.71051320 8.00506423 2.69644182 15.02341674 5.64205420 0.85164046 14.93505237 2.29513649 2.56020952 4.50731698 5.86491075 0.64186202 4.47969015 2.34047362 2.77939894 14.91191916 0.51383817 0.95928571 15.16120951 8.14945425 2.55876082 4.47999989 0.44536132 0.64462273 4.52140620 7.74374040 6.54897170 15.03258027 5.71150240 4.70791300 14.94041848 2.29247908 6.39046040 4.51028572 5.86767252 4.47569877 4.48177323 2.34001727 6.60251845 14.93948141 0.48615309 4.55852209 15.07164441 8.05598928 6.39066554 4.48085794 0.44452056 4.47559938 4.51603857 7.74573294 0.08709856 15.02893431 1.64142971 7.15103334 4.42367721 6.51894644 1.40045957 4.38768539 1.68920480 2.00940046 15.04164756 1.15344610 0.20829471 15.76484201 7.98372047 7.14928079 4.39004503 1.09621518 1.40597631 4.42936927 7.09405902 7.19201376 15.76931791 5.61521725 3.93093412 15.04511142 1.65301745 3.32023279 4.41727171 6.51609179 5.23395715 4.39133059 1.68803405 5.83625505 15.05003331 1.13738463 3.31732350 4.38970439 1.09694388 5.23659686 4.42696556 7.09503188 3.32497733 18.94038153 7.11143841 3.60074900 17.36680419 6.81448697 6.17033494 17.08466678 7.80339637 2.77449118 17.20201066 4.17410735 4.27498563 17.22071634 9.48241176 1.02080071 16.93008831 5.92516548 3.19230416 19.82665315 7.32087767 4.51891712 18.83100527 5.61149302 -------------------------------------------------------------------------------------------------------- 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 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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 : 1704 total energy-change (2. order) : 0.2091671E+04 (-0.1161228E+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 = 22773.93351409 -Hartree energ DENC = -36950.97108407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75260914 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00611197 eigenvalues EBANDS = -541.13798622 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.67051780 eV energy without entropy = 2091.66440583 energy(sigma->0) = 2091.66848048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2230868E+04 (-0.2142144E+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 = 22773.93351409 -Hartree energ DENC = -36950.97108407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75260914 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02308100 eigenvalues EBANDS = -2771.97726615 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.19795511 eV energy without entropy = -139.17487410 energy(sigma->0) = -139.19026144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3261516E+03 (-0.3222469E+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 = 22773.93351409 -Hartree energ DENC = -36950.97108407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75260914 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02997356 eigenvalues EBANDS = -3098.12193665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.34951816 eV energy without entropy = -465.31954460 energy(sigma->0) = -465.33952698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1250408E+02 (-0.1245494E+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 = 22773.93351409 -Hartree energ DENC = -36950.97108407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75260914 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03036781 eigenvalues EBANDS = -3110.62561893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.85359469 eV energy without entropy = -477.82322688 energy(sigma->0) = -477.84347209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4733653E+00 (-0.4731044E+00) number of electron 325.9999867 magnetization augmentation part 12.2662849 magnetization Broyden mixing: rms(total) = 0.43030E+01 rms(broyden)= 0.42997E+01 rms(prec ) = 0.45007E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -36950.97108407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75260914 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03041737 eigenvalues EBANDS = -3111.09893466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.32695999 eV energy without entropy = -478.29654262 energy(sigma->0) = -478.31682087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2992012E+02 (-0.1477396E+02) number of electron 325.9999888 magnetization augmentation part 8.4231199 magnetization Broyden mixing: rms(total) = 0.38358E+01 rms(broyden)= 0.38337E+01 rms(prec ) = 0.41402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5849 0.5849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37351.27472427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46324124 PAW double counting = 19934.69274230 -19265.96503857 entropy T*S EENTRO = 0.00395901 eigenvalues EBANDS = -2701.14240951 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.40684149 eV energy without entropy = -448.41080051 energy(sigma->0) = -448.40816116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5492639E+01 (-0.2467147E+02) number of electron 325.9999894 magnetization augmentation part 9.4503714 magnetization Broyden mixing: rms(total) = 0.20822E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.22043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7794 1.1603 0.3984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37379.20856807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29242998 PAW double counting = 23952.29680163 -23282.29076253 entropy T*S EENTRO = -0.02291842 eigenvalues EBANDS = -2679.78185175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.89948085 eV energy without entropy = -453.87656243 energy(sigma->0) = -453.89184138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6062100E+01 (-0.9280058E+00) number of electron 325.9999892 magnetization augmentation part 9.5244546 magnetization Broyden mixing: rms(total) = 0.12970E+01 rms(broyden)= 0.12968E+01 rms(prec ) = 0.14087E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 0.4512 0.9609 2.0691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37424.91207575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.65368779 PAW double counting = 29253.74637741 -28584.30462035 entropy T*S EENTRO = 0.01408678 eigenvalues EBANDS = -2631.85022553 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.83738135 eV energy without entropy = -447.85146813 energy(sigma->0) = -447.84207694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1180556E+01 (-0.2767340E+01) number of electron 325.9999904 magnetization augmentation part 8.9796112 magnetization Broyden mixing: rms(total) = 0.96931E+00 rms(broyden)= 0.96444E+00 rms(prec ) = 0.10367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 2.0584 0.9943 0.4271 0.2959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37452.67926949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63556558 PAW double counting = 35079.63267479 -34411.26616073 entropy T*S EENTRO = 0.01518765 eigenvalues EBANDS = -2607.81021179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.65682570 eV energy without entropy = -446.67201335 energy(sigma->0) = -446.66188825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.8024509E+00 (-0.4435680E+00) number of electron 325.9999905 magnetization augmentation part 8.9303958 magnetization Broyden mixing: rms(total) = 0.10016E+01 rms(broyden)= 0.10010E+01 rms(prec ) = 0.10627E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 1.9837 0.9833 0.4436 0.4490 0.4490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37454.90291707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.81234046 PAW double counting = 35308.04657160 -34639.51654337 entropy T*S EENTRO = 0.01614241 eigenvalues EBANDS = -2605.12535718 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.85437484 eV energy without entropy = -445.87051725 energy(sigma->0) = -445.85975564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.8172605E+00 (-0.8431203E-01) number of electron 325.9999903 magnetization augmentation part 9.0369394 magnetization Broyden mixing: rms(total) = 0.68788E+00 rms(broyden)= 0.68762E+00 rms(prec ) = 0.74498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9136 1.7832 0.9592 0.9592 0.9365 0.4632 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37454.08403666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.46412989 PAW double counting = 34851.86213309 -34183.03127170 entropy T*S EENTRO = 0.01291477 eigenvalues EBANDS = -2605.07637200 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.03711430 eV energy without entropy = -445.05002907 energy(sigma->0) = -445.04141923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.7851515E-01 (-0.8280364E+00) number of electron 325.9999891 magnetization augmentation part 9.4875841 magnetization Broyden mixing: rms(total) = 0.77882E+00 rms(broyden)= 0.77307E+00 rms(prec ) = 0.88978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9205 2.1470 0.8138 0.8138 0.9503 0.9503 0.4448 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37455.07670682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.07368293 PAW double counting = 34048.07690782 -33378.80577691 entropy T*S EENTRO = -0.00885697 eigenvalues EBANDS = -2604.03323750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95859915 eV energy without entropy = -444.94974218 energy(sigma->0) = -444.95564683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.3873432E+00 (-0.9898735E-01) number of electron 325.9999905 magnetization augmentation part 9.0225978 magnetization Broyden mixing: rms(total) = 0.58577E+00 rms(broyden)= 0.57885E+00 rms(prec ) = 0.62838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8776 2.2138 1.0286 1.0286 0.7167 0.7167 0.5876 0.4117 0.3173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37457.79578847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28321705 PAW double counting = 34968.03510665 -34298.85784753 entropy T*S EENTRO = 0.02535222 eigenvalues EBANDS = -2602.07668414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.57125592 eV energy without entropy = -444.59660814 energy(sigma->0) = -444.57970666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2900072E+00 (-0.1038697E+00) number of electron 325.9999902 magnetization augmentation part 9.1580105 magnetization Broyden mixing: rms(total) = 0.15213E+00 rms(broyden)= 0.15141E+00 rms(prec ) = 0.16035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9546 1.9759 1.9404 0.9678 0.9678 0.6797 0.6797 0.6421 0.4155 0.3227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37458.37536069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31608356 PAW double counting = 34817.29374246 -34147.96509811 entropy T*S EENTRO = -0.00810596 eigenvalues EBANDS = -2601.35789830 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28124874 eV energy without entropy = -444.27314278 energy(sigma->0) = -444.27854675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1114062E+00 (-0.9814198E-01) number of electron 325.9999895 magnetization augmentation part 9.3731386 magnetization Broyden mixing: rms(total) = 0.48801E+00 rms(broyden)= 0.48547E+00 rms(prec ) = 0.54804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 2.3223 2.3223 0.9334 0.9334 0.9911 0.6400 0.4998 0.4998 0.4390 0.3367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37455.17098863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30299583 PAW double counting = 34636.88254668 -33967.42596011 entropy T*S EENTRO = -0.04273874 eigenvalues EBANDS = -2604.75389830 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39265497 eV energy without entropy = -444.34991623 energy(sigma->0) = -444.37840873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1047908E+00 (-0.3218225E-01) number of electron 325.9999896 magnetization augmentation part 9.2253063 magnetization Broyden mixing: rms(total) = 0.26204E+00 rms(broyden)= 0.26153E+00 rms(prec ) = 0.27914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 2.3206 2.3206 0.9234 0.9234 0.9669 0.6699 0.4760 0.4760 0.4483 0.3401 0.0874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37452.27936076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40859361 PAW double counting = 34643.87219640 -33974.39610146 entropy T*S EENTRO = -0.07046132 eigenvalues EBANDS = -2607.63811895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28786417 eV energy without entropy = -444.21740285 energy(sigma->0) = -444.26437707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.2823902E-03 (-0.1976586E-02) number of electron 325.9999898 magnetization augmentation part 9.2506579 magnetization Broyden mixing: rms(total) = 0.19628E+00 rms(broyden)= 0.19598E+00 rms(prec ) = 0.21519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 1.9293 1.8925 1.8925 0.8529 0.8529 0.7674 0.7674 0.4642 0.4642 0.4270 0.3316 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37452.38179330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38204026 PAW double counting = 34653.27118857 -33983.79133830 entropy T*S EENTRO = -0.05277365 eigenvalues EBANDS = -2607.53029367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28758178 eV energy without entropy = -444.23480813 energy(sigma->0) = -444.26999057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3519688E-02 (-0.1252875E-01) number of electron 325.9999902 magnetization augmentation part 9.1750832 magnetization Broyden mixing: rms(total) = 0.88001E-01 rms(broyden)= 0.84312E-01 rms(prec ) = 0.92830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0111 2.4817 2.2808 2.2808 0.8994 0.8994 0.9012 0.9012 0.4971 0.4971 0.5728 0.4261 0.3329 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37452.18114094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47381953 PAW double counting = 34783.44824255 -34114.00388300 entropy T*S EENTRO = -0.00707743 eigenvalues EBANDS = -2607.83645048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29110147 eV energy without entropy = -444.28402404 energy(sigma->0) = -444.28874233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1266720E-01 (-0.2173642E-02) number of electron 325.9999900 magnetization augmentation part 9.2028359 magnetization Broyden mixing: rms(total) = 0.54945E-01 rms(broyden)= 0.54305E-01 rms(prec ) = 0.58911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 2.5129 2.3194 2.3194 0.9093 0.9093 0.9461 0.7707 0.7707 0.4883 0.4883 0.5547 0.4238 0.3330 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37451.93563058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52002086 PAW double counting = 34814.74435980 -34145.30770675 entropy T*S EENTRO = -0.03640707 eigenvalues EBANDS = -2608.10379323 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30376867 eV energy without entropy = -444.26736160 energy(sigma->0) = -444.29163298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.3879809E-03 (-0.2282438E-03) number of electron 325.9999901 magnetization augmentation part 9.2004562 magnetization Broyden mixing: rms(total) = 0.25605E-01 rms(broyden)= 0.25539E-01 rms(prec ) = 0.28607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9701 2.4705 2.2796 2.2796 0.9245 0.9245 0.9016 0.8628 0.7164 0.7164 0.4906 0.4906 0.5606 0.4257 0.3329 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37451.54134621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52033303 PAW double counting = 34817.75629039 -34148.31340922 entropy T*S EENTRO = -0.02889952 eigenvalues EBANDS = -2608.51173745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30338069 eV energy without entropy = -444.27448117 energy(sigma->0) = -444.29374752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1217015E-02 (-0.1298456E-03) number of electron 325.9999901 magnetization augmentation part 9.1956167 magnetization Broyden mixing: rms(total) = 0.76617E-02 rms(broyden)= 0.73210E-02 rms(prec ) = 0.98254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0296 2.5705 2.4972 2.4972 1.1158 1.1158 0.8928 0.8928 0.8532 0.7754 0.7754 0.4918 0.4918 0.5709 0.4252 0.3329 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37451.14256295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51771537 PAW double counting = 34811.92007914 -34142.47511356 entropy T*S EENTRO = -0.02540766 eigenvalues EBANDS = -2608.91469635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30459771 eV energy without entropy = -444.27919004 energy(sigma->0) = -444.29612848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3764486E-02 (-0.1361568E-03) number of electron 325.9999901 magnetization augmentation part 9.1925877 magnetization Broyden mixing: rms(total) = 0.23604E-01 rms(broyden)= 0.23429E-01 rms(prec ) = 0.25320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 2.7574 2.3268 2.3268 2.0453 0.8962 0.8962 0.8830 0.8830 0.8759 0.8759 0.8538 0.4924 0.4924 0.5602 0.4251 0.3329 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37450.73893461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53387172 PAW double counting = 34824.48035811 -34155.04288130 entropy T*S EENTRO = -0.01948638 eigenvalues EBANDS = -2609.33667803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30836219 eV energy without entropy = -444.28887581 energy(sigma->0) = -444.30186673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1807814E-02 (-0.5557494E-04) number of electron 325.9999901 magnetization augmentation part 9.1901589 magnetization Broyden mixing: rms(total) = 0.26083E-01 rms(broyden)= 0.26070E-01 rms(prec ) = 0.28338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 3.0354 2.5518 2.2696 2.2696 1.0044 1.0044 0.8949 0.8949 0.9168 0.8145 0.8145 0.4916 0.4916 0.3329 0.4253 0.5524 0.5524 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37449.96764658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53122490 PAW double counting = 34811.68010589 -34142.23809042 entropy T*S EENTRO = -0.02039430 eigenvalues EBANDS = -2610.11075779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31017001 eV energy without entropy = -444.28977570 energy(sigma->0) = -444.30337190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7212209E-03 (-0.2392866E-04) number of electron 325.9999901 magnetization augmentation part 9.1922959 magnetization Broyden mixing: rms(total) = 0.19747E-01 rms(broyden)= 0.19739E-01 rms(prec ) = 0.21581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 3.3880 2.5164 2.2518 2.2518 1.1035 1.1035 1.0718 0.8978 0.8978 0.8073 0.8073 0.6640 0.6640 0.4919 0.4919 0.5616 0.4252 0.3329 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37449.56760255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52637413 PAW double counting = 34804.46217725 -34135.01814544 entropy T*S EENTRO = -0.02194499 eigenvalues EBANDS = -2610.50713792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31089123 eV energy without entropy = -444.28894623 energy(sigma->0) = -444.30357623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.7780190E-03 (-0.3007715E-04) number of electron 325.9999901 magnetization augmentation part 9.1960198 magnetization Broyden mixing: rms(total) = 0.10548E-01 rms(broyden)= 0.10514E-01 rms(prec ) = 0.11328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 4.1425 2.4602 2.1481 2.1481 1.3814 1.3814 1.0592 1.0592 0.9033 0.9033 0.7798 0.7798 0.7809 0.7809 0.4919 0.4919 0.5690 0.4252 0.3329 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37449.35398680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52643093 PAW double counting = 34806.30333329 -34136.86021309 entropy T*S EENTRO = -0.02293866 eigenvalues EBANDS = -2610.71968322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31166925 eV energy without entropy = -444.28873059 energy(sigma->0) = -444.30402303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.8147744E-03 (-0.1537550E-04) number of electron 325.9999901 magnetization augmentation part 9.1951481 magnetization Broyden mixing: rms(total) = 0.84867E-02 rms(broyden)= 0.84766E-02 rms(prec ) = 0.93787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2323 5.4091 2.6738 2.1928 1.9999 1.9999 1.0508 1.0508 0.8950 0.8950 1.0639 1.0639 0.8147 0.8147 0.7349 0.7349 0.4919 0.4919 0.5669 0.4252 0.3329 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37448.98409144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52510795 PAW double counting = 34809.77378952 -34140.33271148 entropy T*S EENTRO = -0.02359212 eigenvalues EBANDS = -2611.08637475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31248402 eV energy without entropy = -444.28889190 energy(sigma->0) = -444.30461998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2831762E-03 (-0.9267574E-05) number of electron 325.9999901 magnetization augmentation part 9.1958305 magnetization Broyden mixing: rms(total) = 0.26929E-02 rms(broyden)= 0.25945E-02 rms(prec ) = 0.29414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 5.5177 2.5587 2.1893 1.8915 1.8915 1.2706 1.2706 0.9019 0.9019 0.9231 0.9231 0.9368 0.7582 0.7582 0.7356 0.7356 0.4919 0.4919 0.5658 0.4252 0.3329 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37448.83518043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52360482 PAW double counting = 34810.08336140 -34140.64376674 entropy T*S EENTRO = -0.02514984 eigenvalues EBANDS = -2611.23102470 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31276720 eV energy without entropy = -444.28761736 energy(sigma->0) = -444.30438392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.9621160E-04 (-0.1340209E-05) number of electron 325.9999901 magnetization augmentation part 9.1964324 magnetization Broyden mixing: rms(total) = 0.14087E-02 rms(broyden)= 0.13753E-02 rms(prec ) = 0.15418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 5.8798 2.7395 2.4252 2.2086 2.2086 1.3907 1.3907 0.9614 0.9614 0.8888 0.8888 0.9707 0.9707 0.7832 0.7832 0.7182 0.7182 0.4919 0.4919 0.5669 0.4252 0.3329 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37448.80694961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52242938 PAW double counting = 34809.10630526 -34139.66603052 entropy T*S EENTRO = -0.02553372 eigenvalues EBANDS = -2611.25847250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31286341 eV energy without entropy = -444.28732968 energy(sigma->0) = -444.30435217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.1104977E-03 (-0.2640205E-05) number of electron 325.9999901 magnetization augmentation part 9.1978685 magnetization Broyden mixing: rms(total) = 0.33416E-02 rms(broyden)= 0.33202E-02 rms(prec ) = 0.36444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 6.8995 2.7663 2.5545 2.5545 2.1738 1.5324 1.5324 0.9488 0.9488 0.8950 0.8950 1.0340 1.0340 0.8303 0.7881 0.7881 0.7343 0.7343 0.4919 0.4919 0.5666 0.4252 0.3329 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37448.76887390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52114686 PAW double counting = 34809.25793940 -34139.81754631 entropy T*S EENTRO = -0.02615431 eigenvalues EBANDS = -2611.29487395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31297391 eV energy without entropy = -444.28681960 energy(sigma->0) = -444.30425580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.6831998E-04 (-0.1097629E-05) number of electron 325.9999901 magnetization augmentation part 9.1982278 magnetization Broyden mixing: rms(total) = 0.40801E-02 rms(broyden)= 0.40776E-02 rms(prec ) = 0.44915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 7.0042 2.8497 2.5503 2.5503 1.7652 1.6709 1.6709 0.9939 0.9939 1.0498 1.0498 0.8959 0.8959 0.8315 0.8315 0.7911 0.7911 0.7125 0.7125 0.4919 0.4919 0.5668 0.4252 0.3329 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37448.69852623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51972359 PAW double counting = 34808.00243649 -34138.56119894 entropy T*S EENTRO = -0.02631634 eigenvalues EBANDS = -2611.36454909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31304223 eV energy without entropy = -444.28672588 energy(sigma->0) = -444.30427011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1574364E-05 (-0.6203073E-06) number of electron 325.9999901 magnetization augmentation part 9.1982278 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22773.93351409 -Hartree energ DENC = -37448.67625146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51965486 PAW double counting = 34807.66449048 -34138.22314418 entropy T*S EENTRO = -0.02583606 eigenvalues EBANDS = -2611.38734573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31304380 eV energy without entropy = -444.28720774 energy(sigma->0) = -444.30443178 -------------------------------------------------------------------------------------------------------- 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 -89.8851 2 -89.9123 3 -89.8817 4 -89.8891 5 -90.0203 6 -90.0284 7 -89.7556 8 -90.2178 9 -89.7507 10 -90.2111 11 -90.5218 12 -89.8499 13 -89.8908 14 -89.8599 15 -89.9318 16 -90.0175 17 -89.9899 18 -89.8643 19 -90.2116 20 -89.8725 21 -90.2193 22 -89.8778 23 -89.9272 24 -89.8815 25 -89.8858 26 -90.1265 27 -90.0238 28 -89.7263 29 -90.2215 30 -89.7467 31 -90.2095 32 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----------------------------------------------------------------------------------- 6.50144 7.77762 0.68288 -0.004995 0.027221 0.002872 6.50370 9.75689 4.82160 -0.006226 -0.002102 -0.010083 0.75401 7.77565 2.09315 -0.002491 0.012265 -0.000276 0.75544 9.70710 3.44626 -0.018783 0.003382 0.007450 6.56108 13.70367 4.73344 -0.018640 -0.023506 0.001411 0.78803 13.60971 3.32641 0.070396 0.016935 0.050192 6.51469 11.62326 0.69618 -0.013931 -0.045090 0.016408 6.47658 5.80694 4.79238 0.000714 -0.003211 -0.004569 0.76122 11.61169 2.09016 0.006717 -0.036645 -0.020155 0.72809 5.78792 3.40220 0.006987 -0.000140 0.008229 2.59117 16.66096 5.65419 0.033811 0.326790 -0.172053 6.50475 7.79202 6.11781 0.002214 0.011723 0.006120 6.50798 9.71997 10.17609 -0.001901 -0.013137 -0.007233 0.75866 7.80691 7.51940 -0.004287 -0.014588 -0.019142 0.76191 9.78819 8.80063 -0.009658 -0.026943 0.023932 6.52118 13.62174 10.28339 -0.033770 0.020825 0.001293 0.77892 13.71516 8.93426 0.025219 0.086160 -0.080749 6.51404 11.75249 6.10084 -0.010112 -0.001427 -0.023924 6.47595 5.78554 10.21594 0.000503 0.007474 -0.006325 0.76002 11.78325 7.51355 -0.014668 0.012549 0.044854 0.72958 5.80936 8.82958 0.001987 -0.000923 0.004172 2.66882 7.77512 0.68252 0.004142 0.005579 0.009311 2.67188 9.76322 4.82086 0.007833 -0.048251 -0.060526 4.58440 7.77651 2.09293 0.003483 0.022238 0.000889 4.58868 9.71010 3.44499 0.020022 0.002509 0.001680 2.71044 13.67410 4.70279 0.023189 -0.084649 -0.025040 4.65006 13.62933 3.34036 -0.072564 0.045962 0.038757 2.68487 11.60150 0.72171 0.015887 -0.004970 0.009535 2.64457 5.80513 4.79083 0.003486 -0.002577 -0.011931 4.60981 11.62144 2.09616 -0.009137 -0.010456 0.022896 4.56055 5.78905 3.40279 0.003687 0.006404 0.003462 2.67163 7.79508 6.11235 -0.004233 -0.017759 0.021894 2.67534 9.71462 10.17939 0.003314 0.001355 0.001002 4.58632 7.79895 7.51618 0.005720 -0.006825 -0.016772 4.59000 9.77343 8.80149 0.014177 -0.018630 0.033701 2.68151 13.59134 10.31890 0.026204 0.042345 -0.046644 4.58173 13.67484 8.92907 -0.023615 0.051118 -0.036491 2.67287 11.74661 6.10522 0.012297 0.066466 -0.023308 2.64425 5.78467 10.21699 0.002826 -0.005173 -0.006841 4.59204 11.75762 7.50363 0.027756 0.041519 0.032002 4.55980 5.80597 8.82904 -0.000669 -0.006414 0.010927 4.62307 16.71051 8.00506 0.223721 0.287455 -0.008745 2.69644 15.02342 5.64205 0.124943 -0.044436 -0.073821 0.85164 14.93505 2.29514 -0.012263 -0.014765 0.010603 2.56021 4.50732 5.86491 -0.004533 0.007950 0.002712 0.64186 4.47969 2.34047 0.000522 0.003978 0.003317 2.77940 14.91192 0.51384 0.006454 -0.005460 0.008582 0.95929 15.16121 8.14945 -0.039707 -0.074726 0.063501 2.55876 4.48000 0.44536 -0.001790 -0.002054 -0.002468 0.64462 4.52141 7.74374 -0.003933 0.004113 0.000910 6.54897 15.03258 5.71150 0.011272 0.058953 0.009359 4.70791 14.94042 2.29248 0.015180 -0.017906 0.022305 6.39046 4.51029 5.86767 -0.000026 -0.000263 -0.001511 4.47570 4.48177 2.34002 0.000061 0.002239 0.004777 6.60252 14.93948 0.48615 0.021448 0.005482 -0.014329 4.55852 15.07164 8.05599 -0.088977 -0.042639 -0.047595 6.39067 4.48086 0.44452 0.001463 0.007069 -0.005786 4.47560 4.51604 7.74573 -0.002585 0.002026 0.000907 0.08710 15.02893 1.64143 -0.018428 0.035320 -0.017701 7.15103 4.42368 6.51895 0.005599 -0.002872 0.003040 1.40046 4.38769 1.68920 0.004401 -0.001520 0.000246 2.00940 15.04165 1.15345 -0.000695 0.001444 0.003620 0.20829 15.76484 7.98372 -0.038947 0.007577 0.009497 7.14928 4.39005 1.09622 0.001379 -0.002471 0.000004 1.40598 4.42937 7.09406 0.005876 0.001311 0.000115 7.19201 15.76932 5.61522 -0.053186 -0.033642 -0.023051 3.93093 15.04511 1.65302 0.004540 0.000762 0.011933 3.32023 4.41727 6.51609 0.005576 0.004604 0.001241 5.23396 4.39133 1.68803 0.002131 -0.004197 0.000155 5.83626 15.05003 1.13738 -0.010186 0.007730 0.005833 3.31732 4.38970 1.09694 0.003768 -0.002564 0.000670 5.23660 4.42697 7.09503 0.005155 -0.000734 0.000332 3.32498 18.94038 7.11144 0.268148 -1.634062 -0.520493 3.60075 17.36680 6.81449 0.381904 -0.216887 -0.457220 6.17033 17.08467 7.80340 0.042682 -0.026466 -0.027695 2.77449 17.20201 4.17411 0.141556 -0.128704 -0.155452 4.27499 17.22072 9.48241 -0.075961 -0.018699 -0.236899 1.02080 16.93009 5.92517 -0.098065 0.086404 0.141402 3.19230 19.82665 7.32088 -0.928561 2.797734 1.291281 4.51892 18.83101 5.61149 0.027169 -1.484487 0.215502 ----------------------------------------------------------------------------------- total drift: 0.012369 0.024440 -0.022236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3130437999 eV energy without entropy= -444.2872077381 energy(sigma->0) = -444.30443178 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.724 0.925 0.061 1.709 3 0.725 0.924 0.057 1.705 4 0.723 0.931 0.062 1.716 5 0.705 0.923 0.166 1.795 6 0.710 0.926 0.153 1.790 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.726 0.940 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.626 0.950 0.482 2.059 12 0.725 0.925 0.057 1.708 13 0.723 0.929 0.062 1.714 14 0.725 0.923 0.057 1.705 15 0.724 0.922 0.060 1.706 16 0.711 0.926 0.153 1.789 17 0.705 0.922 0.164 1.792 18 0.726 0.920 0.055 1.701 19 0.706 0.916 0.149 1.771 20 0.726 0.916 0.055 1.697 21 0.706 0.915 0.149 1.769 22 0.725 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.725 0.924 0.057 1.705 25 0.723 0.930 0.062 1.715 26 0.705 0.915 0.169 1.789 27 0.711 0.919 0.152 1.782 28 0.726 0.942 0.060 1.727 29 0.706 0.914 0.148 1.769 30 0.726 0.937 0.059 1.722 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.710 0.930 0.153 1.793 37 0.704 0.915 0.167 1.786 38 0.725 0.922 0.056 1.703 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.624 0.945 0.478 2.047 43 1.238 2.970 0.005 4.213 44 1.248 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 1.245 2.941 0.010 4.196 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 0.010 4.197 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 1.247 2.935 0.009 4.191 56 1.237 2.969 0.005 4.211 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 0.137 0.006 0.000 0.143 63 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.151 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 0.151 0.009 0.001 0.161 74 1.000 2.077 0.007 3.084 75 1.473 3.753 0.005 5.231 76 1.475 3.750 0.006 5.231 77 1.475 3.746 0.006 5.227 78 1.471 3.757 0.005 5.233 79 1.470 3.778 0.009 5.256 80 1.497 3.571 0.001 5.069 -------------------------------------------------- tot 61.84 110.39 5.01 177.24 total amount of memory used by VASP MPI-rank0 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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): 799.068 User time (sec): 797.081 System time (sec): 1.988 Elapsed time (sec): 799.151 Maximum memory used (kb): 1577436. Average memory used (kb): N/A Minor page faults: 185268 Major page faults: 0 Voluntary context switches: 8566