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 16:04:07 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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 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 2 2.35 3 2.36 23 2.36 5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.307- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.230 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 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.339 0.661 0.520- 76 1.60 43 1.64 78 1.67 74 1.72 80 1.95 12 0.850 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 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37 17 0.101 0.542 0.824- 48 1.64 16 2.36 36 2.36 20 2.40 18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.542 0.434- 43 1.64 27 2.35 6 2.37 38 2.40 27 0.606 0.540 0.310- 52 1.68 26 2.35 5 2.37 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 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 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 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 0.600 0.386 0.812- 13 2.36 34 2.36 33 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 0.599 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.38 38 0.351 0.465 0.562- 40 2.38 23 2.38 20 2.38 26 2.40 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 35 2.37 38 2.38 37 2.38 18 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.71 43 0.362 0.597 0.515- 26 1.64 11 1.64 44 0.112 0.590 0.210- 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 0.364 0.589 0.046- 62 1.01 36 1.68 48 0.127 0.603 0.776- 63 0.98 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.862 0.592 0.534- 66 0.98 5 1.66 52 0.614 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.597 0.596 0.745- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.073 0.624 0.711- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.622 0.525- 51 0.98 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.438 0.751 0.654- 79 0.97 74 0.450 0.686 0.644- 42 1.71 11 1.72 75 0.794 0.679 0.720- 42 1.59 76 0.292 0.678 0.381- 11 1.60 77 0.548 0.680 0.878- 42 1.59 78 0.135 0.667 0.573- 11 1.67 79 0.434 0.789 0.661- 73 0.97 80 0.568 0.691 0.490- 11 1.95 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) 0.849074330 0.307635740 0.062776670 0.849645830 0.385216280 0.444481010 0.099006560 0.307364730 0.192663380 0.098979570 0.383476640 0.317572580 0.857381990 0.541679530 0.437461930 0.104052480 0.537846790 0.307142620 0.848294200 0.458837350 0.066077060 0.845437310 0.229716280 0.442114990 0.099623260 0.458648860 0.192554610 0.095249140 0.228974130 0.313846290 0.338530910 0.660813560 0.519655320 0.849528080 0.307965890 0.564897090 0.849432330 0.384287520 0.939196950 0.099302810 0.308934130 0.694254250 0.100038140 0.387331520 0.813021100 0.850776540 0.537120230 0.949646980 0.100800590 0.542063290 0.823789240 0.850905710 0.464181410 0.561011630 0.845455180 0.228979320 0.942578030 0.100144450 0.466057300 0.691830540 0.095594740 0.230040240 0.814956590 0.349102610 0.307628200 0.062851390 0.349587500 0.385211520 0.443693460 0.599142280 0.307771080 0.192653420 0.600169710 0.383710240 0.318120920 0.355047850 0.541899460 0.434227460 0.606494720 0.539815340 0.310315690 0.352405480 0.458812720 0.067831760 0.345248960 0.229484940 0.441931840 0.601770830 0.459911960 0.196568760 0.595399710 0.229351010 0.313935080 0.348848700 0.307826110 0.564683020 0.350399840 0.384458940 0.939812740 0.599120990 0.308366950 0.693564810 0.599853230 0.386418160 0.812255100 0.350015130 0.536803120 0.951644460 0.599025830 0.539919180 0.823360320 0.350631300 0.464542120 0.561707240 0.345569460 0.228966600 0.942701930 0.601036140 0.464625190 0.691746250 0.595451040 0.229686880 0.814753770 0.598637830 0.659972450 0.744124080 0.362371280 0.596515800 0.514534630 0.112176970 0.589590830 0.210085810 0.334477440 0.178033530 0.540649830 0.084148760 0.177226030 0.215976800 0.364089290 0.589075510 0.046497900 0.127201460 0.603075340 0.776267690 0.334325450 0.177396700 0.041041200 0.084497060 0.179360590 0.714135690 0.862308420 0.592430080 0.534000180 0.614499410 0.591068670 0.212106560 0.834236520 0.178342870 0.541021050 0.584552340 0.177654990 0.215914690 0.861718020 0.589762000 0.043812260 0.597109580 0.595643550 0.744927800 0.834436020 0.177412790 0.040909200 0.584345060 0.178804710 0.714499910 0.012434150 0.593716720 0.149916590 0.933425880 0.175148550 0.601254110 0.183148990 0.173750130 0.155823520 0.263387000 0.593765420 0.105815370 0.072614420 0.623957080 0.710514110 0.933390750 0.173889760 0.101105990 0.184005010 0.175698490 0.654304740 0.946363260 0.621535530 0.525250710 0.514207910 0.594419040 0.151768730 0.433549190 0.174688140 0.600897480 0.683499830 0.174116690 0.155729750 0.762894420 0.594116770 0.104719330 0.433335420 0.173979230 0.101214790 0.683682910 0.175408750 0.654430390 0.438237980 0.751225370 0.653603180 0.449911800 0.686433480 0.643954060 0.793514810 0.678897030 0.719843740 0.292271800 0.677672360 0.381407240 0.548075040 0.680238410 0.878320860 0.135251720 0.667304730 0.572949500 0.434304500 0.789386150 0.661421990 0.567829580 0.691339600 0.489611570 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) 0.84907433 0.30763574 0.06277667 0.84964583 0.38521628 0.44448101 0.09900656 0.30736473 0.19266338 0.09897957 0.38347664 0.31757258 0.85738199 0.54167953 0.43746193 0.10405248 0.53784679 0.30714262 0.84829420 0.45883735 0.06607706 0.84543731 0.22971628 0.44211499 0.09962326 0.45864886 0.19255461 0.09524914 0.22897413 0.31384629 0.33853091 0.66081356 0.51965532 0.84952808 0.30796589 0.56489709 0.84943233 0.38428752 0.93919695 0.09930281 0.30893413 0.69425425 0.10003814 0.38733152 0.81302110 0.85077654 0.53712023 0.94964698 0.10080059 0.54206329 0.82378924 0.85090571 0.46418141 0.56101163 0.84545518 0.22897932 0.94257803 0.10014445 0.46605730 0.69183054 0.09559474 0.23004024 0.81495659 0.34910261 0.30762820 0.06285139 0.34958750 0.38521152 0.44369346 0.59914228 0.30777108 0.19265342 0.60016971 0.38371024 0.31812092 0.35504785 0.54189946 0.43422746 0.60649472 0.53981534 0.31031569 0.35240548 0.45881272 0.06783176 0.34524896 0.22948494 0.44193184 0.60177083 0.45991196 0.19656876 0.59539971 0.22935101 0.31393508 0.34884870 0.30782611 0.56468302 0.35039984 0.38445894 0.93981274 0.59912099 0.30836695 0.69356481 0.59985323 0.38641816 0.81225510 0.35001513 0.53680312 0.95164446 0.59902583 0.53991918 0.82336032 0.35063130 0.46454212 0.56170724 0.34556946 0.22896660 0.94270193 0.60103614 0.46462519 0.69174625 0.59545104 0.22968688 0.81475377 0.59863783 0.65997245 0.74412408 0.36237128 0.59651580 0.51453463 0.11217697 0.58959083 0.21008581 0.33447744 0.17803353 0.54064983 0.08414876 0.17722603 0.21597680 0.36408929 0.58907551 0.04649790 0.12720146 0.60307534 0.77626769 0.33432545 0.17739670 0.04104120 0.08449706 0.17936059 0.71413569 0.86230842 0.59243008 0.53400018 0.61449941 0.59106867 0.21210656 0.83423652 0.17834287 0.54102105 0.58455234 0.17765499 0.21591469 0.86171802 0.58976200 0.04381226 0.59710958 0.59564355 0.74492780 0.83443602 0.17741279 0.04090920 0.58434506 0.17880471 0.71449991 0.01243415 0.59371672 0.14991659 0.93342588 0.17514855 0.60125411 0.18314899 0.17375013 0.15582352 0.26338700 0.59376542 0.10581537 0.07261442 0.62395708 0.71051411 0.93339075 0.17388976 0.10110599 0.18400501 0.17569849 0.65430474 0.94636326 0.62153553 0.52525071 0.51420791 0.59441904 0.15176873 0.43354919 0.17468814 0.60089748 0.68349983 0.17411669 0.15572975 0.76289442 0.59411677 0.10471933 0.43333542 0.17397923 0.10121479 0.68368291 0.17540875 0.65443039 0.43823798 0.75122537 0.65360318 0.44991180 0.68643348 0.64395406 0.79351481 0.67889703 0.71984374 0.29227180 0.67767236 0.38140724 0.54807504 0.68023841 0.87832086 0.13525172 0.66730473 0.57294950 0.43430450 0.78938615 0.66142199 0.56782958 0.69133960 0.48961157 position of ions in cartesian coordinates (Angst): 6.50654150 7.79124428 0.68032709 6.51092096 9.75606455 4.81695627 0.75869717 7.78438062 2.08794314 0.75849034 9.71200608 3.44161662 6.57020393 13.71868411 4.74088868 0.79736456 13.62161537 3.32858443 6.50056328 11.62060649 0.71609428 6.47867065 5.81784045 4.79131510 0.76342300 11.61583276 2.08676437 0.72990368 5.79904461 3.40123384 2.59419622 16.73589638 5.63163981 6.51001863 7.79960572 6.12193664 6.50928489 9.73254259 10.17832154 0.76096736 7.82412756 7.52381381 0.76660227 9.80963554 8.81092105 6.51958570 13.60321437 10.29157123 0.77244500 13.72840330 8.92761818 6.52057555 11.75595123 6.07982890 6.47880759 5.79917605 10.21496318 0.76741693 11.80346039 7.49754744 0.73255205 5.82604513 8.83189645 2.67520821 7.79105332 0.68113685 2.67892397 9.75594400 4.80842139 4.59128721 7.79467193 2.08783520 4.59916050 9.71792228 3.44755912 2.72076718 13.72425410 4.70583588 4.64762969 13.67147126 3.36297181 2.70051843 11.61998271 0.73511042 2.64567731 5.81198149 4.78933025 4.61143005 11.64782228 2.13026676 4.56260752 5.80858955 3.40219609 2.67326247 7.79606563 6.11961671 2.68514901 9.73688401 10.18499501 4.59112406 7.80976305 7.51634217 4.59673529 9.78650360 8.80261971 2.68220094 13.59518318 10.31321844 4.59039484 13.67410114 8.92296986 2.68692272 11.76508664 6.08736740 2.64813333 5.79885390 10.21630592 4.60580004 11.76719049 7.49663397 4.56300086 5.81709586 8.82969844 4.58742156 16.71459426 8.06426613 2.77688736 15.10747845 5.57614556 0.85962334 14.93209528 2.27675455 2.56313407 4.50891279 5.85916278 0.64484036 4.48846188 2.34059674 2.79005264 14.91904418 0.50390983 0.97475751 15.27360668 8.41261479 2.56196936 4.49278430 0.44477416 0.64750942 4.54252217 7.73927415 6.60795565 15.00400269 5.78709879 4.70897043 14.96952335 2.29865394 6.39283788 4.51674719 5.86318578 4.47948304 4.49932581 2.33992363 6.60343136 14.93643036 0.47480485 4.57571042 15.08538768 8.07297625 6.39436666 4.49319180 0.44334364 4.47789463 4.52844385 7.74322129 0.09528413 15.03658839 1.62468506 7.15293586 4.43584721 6.51594712 1.40348903 4.40043054 1.68870000 2.01836092 15.03782178 1.14674868 0.55645156 15.80246180 7.70002614 7.15266666 4.40396684 1.09571190 1.41004879 4.44977510 7.09087059 7.25207630 15.74113314 5.69227851 3.94042664 15.05437549 1.64475719 3.32233080 4.42418677 6.51208222 5.23772755 4.40971411 1.68768379 5.84613623 15.04672014 1.13487061 3.32069266 4.40623277 1.09689100 5.23913051 4.44243708 7.09223229 3.35826146 19.02568397 7.08326760 3.44771911 17.38475160 6.97869758 6.08078334 17.19388196 7.80113377 2.23970803 17.16286572 4.13340943 4.19995384 17.22785402 9.51859152 1.03644746 16.90029305 6.20920270 3.32811881 19.99215151 7.16800208 4.35133485 17.50900498 5.30604788 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 2354 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) : 0.2102858E+04 (-0.1160373E+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 = 23620.67090518 -Hartree energ DENC = -37795.90028468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18313244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01374218 eigenvalues EBANDS = -532.19693448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.85791353 eV energy without entropy = 2102.84417135 energy(sigma->0) = 2102.85333280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2241372E+04 (-0.2152548E+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 = 23620.67090518 -Hartree energ DENC = -37795.90028468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18313244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01599795 eigenvalues EBANDS = -2773.57129077 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.51418699 eV energy without entropy = -138.53018494 energy(sigma->0) = -138.51951964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3259256E+03 (-0.3210470E+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 = 23620.67090518 -Hartree energ DENC = -37795.90028468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18313244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02996496 eigenvalues EBANDS = -3099.45094373 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.43980287 eV energy without entropy = -464.40983791 energy(sigma->0) = -464.42981455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1281980E+02 (-0.1277372E+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 = 23620.67090518 -Hartree energ DENC = -37795.90028468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18313244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03063047 eigenvalues EBANDS = -3112.27008144 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.25960609 eV energy without entropy = -477.22897561 energy(sigma->0) = -477.24939593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4679960E+00 (-0.4677187E+00) number of electron 325.9999967 magnetization augmentation part 12.2423205 magnetization Broyden mixing: rms(total) = 0.42968E+01 rms(broyden)= 0.42935E+01 rms(prec ) = 0.44910E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -37795.90028468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18313244 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03067340 eigenvalues EBANDS = -3112.73803449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.72760206 eV energy without entropy = -477.69692867 energy(sigma->0) = -477.71737760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2928137E+02 (-0.1476254E+02) number of electron 325.9999970 magnetization augmentation part 9.3772169 magnetization Broyden mixing: rms(total) = 0.27226E+01 rms(broyden)= 0.27201E+01 rms(prec ) = 0.27746E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8993 0.8993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38204.45750394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67730357 PAW double counting = 19920.01328572 -19251.15534684 entropy T*S EENTRO = 0.04536669 eigenvalues EBANDS = -2695.12211326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.44622866 eV energy without entropy = -448.49159535 energy(sigma->0) = -448.46135089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2688551E+01 (-0.2459119E+01) number of electron 325.9999976 magnetization augmentation part 8.8626274 magnetization Broyden mixing: rms(total) = 0.12624E+01 rms(broyden)= 0.12621E+01 rms(prec ) = 0.12934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 1.1001 1.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38246.44789211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.42988543 PAW double counting = 26887.90159731 -26218.86528568 entropy T*S EENTRO = -0.02247960 eigenvalues EBANDS = -2654.30628256 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75767781 eV energy without entropy = -445.73519822 energy(sigma->0) = -445.75018461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.4470478E+00 (-0.1103846E+01) number of electron 325.9999981 magnetization augmentation part 9.4662157 magnetization Broyden mixing: rms(total) = 0.97177E+00 rms(broyden)= 0.96755E+00 rms(prec ) = 0.10815E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0485 1.5852 0.7801 0.7801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38253.03103605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.99183474 PAW double counting = 30775.79718981 -30106.08490886 entropy T*S EENTRO = -0.01981699 eigenvalues EBANDS = -2650.41076767 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.20472562 eV energy without entropy = -446.18490863 energy(sigma->0) = -446.19811996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) :-0.1549967E+00 (-0.6189348E+00) number of electron 325.9999974 magnetization augmentation part 9.0874637 magnetization Broyden mixing: rms(total) = 0.66188E+00 rms(broyden)= 0.65551E+00 rms(prec ) = 0.71516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1005 2.2013 0.9019 0.9019 0.3969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38281.02491348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.90217917 PAW double counting = 32665.41290468 -31996.11996507 entropy T*S EENTRO = 0.00361810 eigenvalues EBANDS = -2625.08632511 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.35972232 eV energy without entropy = -446.36334042 energy(sigma->0) = -446.36092835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.3301270E+00 (-0.1194062E+00) number of electron 325.9999973 magnetization augmentation part 9.0318308 magnetization Broyden mixing: rms(total) = 0.55179E+00 rms(broyden)= 0.55153E+00 rms(prec ) = 0.61516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1192 2.2928 1.0515 1.0515 0.6002 0.6002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38308.62231151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37947163 PAW double counting = 34724.62424616 -34055.43550657 entropy T*S EENTRO = 0.00346182 eigenvalues EBANDS = -2599.53173627 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02959535 eV energy without entropy = -446.03305717 energy(sigma->0) = -446.03074929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) : 0.7443904E+00 (-0.7194007E-01) number of electron 325.9999974 magnetization augmentation part 9.0988437 magnetization Broyden mixing: rms(total) = 0.29966E+00 rms(broyden)= 0.29956E+00 rms(prec ) = 0.34178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1029 2.4261 1.1443 1.1443 0.7142 0.7142 0.4745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38309.63534819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41337821 PAW double counting = 34682.38346331 -34012.89954678 entropy T*S EENTRO = -0.01781737 eigenvalues EBANDS = -2598.08211352 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28520495 eV energy without entropy = -445.26738759 energy(sigma->0) = -445.27926583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.5881382E-01 (-0.1074263E+00) number of electron 325.9999977 magnetization augmentation part 9.2455902 magnetization Broyden mixing: rms(total) = 0.14222E+00 rms(broyden)= 0.13783E+00 rms(prec ) = 0.15295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1098 2.4917 1.4932 0.9431 0.9431 0.7110 0.7110 0.4753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38312.32090332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54939025 PAW double counting = 34717.43990865 -34047.87544186 entropy T*S EENTRO = -0.05926532 eigenvalues EBANDS = -2595.51285893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22639114 eV energy without entropy = -445.16712582 energy(sigma->0) = -445.20663603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1878511E-01 (-0.6540535E-02) number of electron 325.9999976 magnetization augmentation part 9.1833559 magnetization Broyden mixing: rms(total) = 0.95436E-01 rms(broyden)= 0.94624E-01 rms(prec ) = 0.10839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 2.4764 1.6934 0.8605 0.8605 0.8528 0.8528 0.6096 0.4065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38314.30334417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77522172 PAW double counting = 34788.56614183 -34119.02128510 entropy T*S EENTRO = -0.02089487 eigenvalues EBANDS = -2593.79379505 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24517625 eV energy without entropy = -445.22428138 energy(sigma->0) = -445.23821130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.8717757E-02 (-0.1222847E-02) number of electron 325.9999976 magnetization augmentation part 9.1950476 magnetization Broyden mixing: rms(total) = 0.37669E-01 rms(broyden)= 0.37473E-01 rms(prec ) = 0.42825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 2.7473 2.5012 1.0735 1.0735 0.7256 0.7256 0.8012 0.8012 0.4400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38315.28468567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82090714 PAW double counting = 34784.40228327 -34114.85270757 entropy T*S EENTRO = -0.03324140 eigenvalues EBANDS = -2592.84179365 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23645850 eV energy without entropy = -445.20321710 energy(sigma->0) = -445.22537803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.8441380E-02 (-0.1615795E-02) number of electron 325.9999975 magnetization augmentation part 9.1725568 magnetization Broyden mixing: rms(total) = 0.70986E-01 rms(broyden)= 0.70930E-01 rms(prec ) = 0.81040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1667 2.8108 2.4370 1.0328 1.0328 0.8264 0.8264 0.8191 0.8191 0.6315 0.4313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.52436667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97902508 PAW double counting = 34790.68038481 -34121.13712831 entropy T*S EENTRO = -0.02641315 eigenvalues EBANDS = -2590.76918102 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24489988 eV energy without entropy = -445.21848672 energy(sigma->0) = -445.23609549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2265011E-02 (-0.2108311E-03) number of electron 325.9999976 magnetization augmentation part 9.1851857 magnetization Broyden mixing: rms(total) = 0.45567E-01 rms(broyden)= 0.45522E-01 rms(prec ) = 0.51529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 2.7180 2.5044 1.3385 1.0034 1.0034 0.7314 0.7314 0.7632 0.7071 0.7071 0.4356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.55276409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96681901 PAW double counting = 34774.88739408 -34105.33025832 entropy T*S EENTRO = -0.03133448 eigenvalues EBANDS = -2590.73527047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24263486 eV energy without entropy = -445.21130039 energy(sigma->0) = -445.23219004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5283928E-03 (-0.3562821E-03) number of electron 325.9999976 magnetization augmentation part 9.2073219 magnetization Broyden mixing: rms(total) = 0.13506E-01 rms(broyden)= 0.12504E-01 rms(prec ) = 0.14888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 2.7394 2.3593 0.9117 0.9117 1.0762 1.0762 0.8882 0.8882 0.7563 0.7563 0.7382 0.4351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.67580337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94986121 PAW double counting = 34750.46814969 -34080.90379551 entropy T*S EENTRO = -0.04153216 eigenvalues EBANDS = -2590.59282251 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24316326 eV energy without entropy = -445.20163109 energy(sigma->0) = -445.22931920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.8657138E-03 (-0.9851451E-04) number of electron 325.9999976 magnetization augmentation part 9.2080790 magnetization Broyden mixing: rms(total) = 0.97609E-02 rms(broyden)= 0.97292E-02 rms(prec ) = 0.11913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 2.9620 2.3578 1.1619 1.1619 1.0715 1.0715 1.2480 1.0671 0.7459 0.7459 0.6775 0.6775 0.4356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.72349446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95495998 PAW double counting = 34753.90470430 -34084.34746885 entropy T*S EENTRO = -0.04102067 eigenvalues EBANDS = -2590.54448865 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24402897 eV energy without entropy = -445.20300830 energy(sigma->0) = -445.23035541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2372352E-02 (-0.1086117E-03) number of electron 325.9999976 magnetization augmentation part 9.2007855 magnetization Broyden mixing: rms(total) = 0.87987E-02 rms(broyden)= 0.86993E-02 rms(prec ) = 0.99902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2138 3.4653 2.5098 1.7643 1.1122 1.1122 0.9159 0.9159 1.0904 0.7292 0.7292 0.7371 0.7371 0.7390 0.4354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38318.19025274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98647511 PAW double counting = 34762.82274075 -34093.28303268 entropy T*S EENTRO = -0.03792920 eigenvalues EBANDS = -2590.09718197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24640132 eV energy without entropy = -445.20847213 energy(sigma->0) = -445.23375826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1198571E-02 (-0.3478309E-04) number of electron 325.9999976 magnetization augmentation part 9.2025585 magnetization Broyden mixing: rms(total) = 0.58013E-02 rms(broyden)= 0.57964E-02 rms(prec ) = 0.64481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1858 3.3309 2.5012 1.7620 1.2296 1.2296 0.9247 0.9247 1.0476 0.7575 0.7575 0.4354 0.7252 0.7252 0.7182 0.7182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38318.22866977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98948019 PAW double counting = 34758.82020309 -34089.28091797 entropy T*S EENTRO = -0.03896637 eigenvalues EBANDS = -2590.06150846 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24759989 eV energy without entropy = -445.20863352 energy(sigma->0) = -445.23461110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3522900E-03 (-0.2315947E-04) number of electron 325.9999976 magnetization augmentation part 9.2060200 magnetization Broyden mixing: rms(total) = 0.56104E-02 rms(broyden)= 0.55648E-02 rms(prec ) = 0.67130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2233 3.4314 2.5926 2.1459 0.9769 0.9769 1.1357 1.1357 1.1900 0.8949 0.8949 0.4354 0.7431 0.7431 0.7508 0.7508 0.7748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38318.13862203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98433615 PAW double counting = 34755.42737582 -34085.88369691 entropy T*S EENTRO = -0.04042826 eigenvalues EBANDS = -2590.14969634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24795218 eV energy without entropy = -445.20752392 energy(sigma->0) = -445.23447610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1168251E-02 (-0.2588587E-04) number of electron 325.9999976 magnetization augmentation part 9.2071520 magnetization Broyden mixing: rms(total) = 0.76641E-02 rms(broyden)= 0.76587E-02 rms(prec ) = 0.87962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2674 3.8221 2.8194 2.3316 1.4615 1.2476 1.2476 0.9324 0.9324 0.4354 0.9661 0.7689 0.7689 0.7648 0.7648 0.8089 0.7366 0.7366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.96086760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97836625 PAW double counting = 34754.85648266 -34085.31015612 entropy T*S EENTRO = -0.04072158 eigenvalues EBANDS = -2590.32500344 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24912044 eV energy without entropy = -445.20839886 energy(sigma->0) = -445.23554658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.5892369E-03 (-0.7533243E-05) number of electron 325.9999976 magnetization augmentation part 9.2074765 magnetization Broyden mixing: rms(total) = 0.78012E-02 rms(broyden)= 0.78009E-02 rms(prec ) = 0.88612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 5.0274 2.8747 2.4939 1.5813 0.9703 0.9703 1.1923 1.1923 1.0616 1.0616 0.4354 0.8695 0.8695 0.7421 0.7421 0.8118 0.7449 0.7449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.80470130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97524848 PAW double counting = 34755.27432530 -34085.72638889 entropy T*S EENTRO = -0.04068612 eigenvalues EBANDS = -2590.48028654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24970967 eV energy without entropy = -445.20902356 energy(sigma->0) = -445.23614763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2601760E-03 (-0.1322042E-04) number of electron 325.9999976 magnetization augmentation part 9.2025508 magnetization Broyden mixing: rms(total) = 0.64009E-02 rms(broyden)= 0.62744E-02 rms(prec ) = 0.71652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 5.6459 2.9184 2.4812 1.7026 1.7026 0.9734 0.9734 1.0046 1.0046 1.0853 1.0853 0.4354 0.7883 0.7883 0.7429 0.7429 0.7664 0.7190 0.7190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.71990786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98067592 PAW double counting = 34761.23199447 -34091.68661412 entropy T*S EENTRO = -0.03789833 eigenvalues EBANDS = -2590.57099932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24996985 eV energy without entropy = -445.21207152 energy(sigma->0) = -445.23733707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.2792053E-04 (-0.5824388E-05) number of electron 325.9999976 magnetization augmentation part 9.2047907 magnetization Broyden mixing: rms(total) = 0.13568E-02 rms(broyden)= 0.12738E-02 rms(prec ) = 0.14702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 6.4098 2.8790 2.5564 1.9043 1.9043 0.9766 0.9766 1.1331 1.1331 1.0035 1.0035 0.4354 0.7590 0.7590 0.8401 0.8401 0.7393 0.7393 0.7106 0.7106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.70445719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97968525 PAW double counting = 34759.88852456 -34090.34288893 entropy T*S EENTRO = -0.03946443 eigenvalues EBANDS = -2590.58417642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.24999777 eV energy without entropy = -445.21053334 energy(sigma->0) = -445.23684296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4345160E-04 (-0.8482481E-06) number of electron 325.9999976 magnetization augmentation part 9.2044588 magnetization Broyden mixing: rms(total) = 0.38762E-03 rms(broyden)= 0.38727E-03 rms(prec ) = 0.44388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4494 7.0794 2.8143 2.4885 2.0005 2.0005 0.9784 0.9784 1.2021 1.2021 1.2170 0.9207 0.9207 0.4354 0.7609 0.7609 0.8944 0.8944 0.7264 0.7264 0.7184 0.7184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.68065233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98067389 PAW double counting = 34760.06368467 -34090.51810261 entropy T*S EENTRO = -0.03923889 eigenvalues EBANDS = -2590.60918533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25004122 eV energy without entropy = -445.21080233 energy(sigma->0) = -445.23696159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2938934E-04 (-0.2119506E-06) number of electron 325.9999976 magnetization augmentation part 9.2045259 magnetization Broyden mixing: rms(total) = 0.54898E-03 rms(broyden)= 0.54812E-03 rms(prec ) = 0.64453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 7.4146 3.0039 2.5980 2.1799 1.6919 1.6919 0.9780 0.9780 1.1338 1.1338 1.0146 1.0146 0.4354 0.9319 0.9319 0.7575 0.7575 0.8122 0.7214 0.7214 0.7128 0.7128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.62982023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97986971 PAW double counting = 34759.40803035 -34089.86204035 entropy T*S EENTRO = -0.03930880 eigenvalues EBANDS = -2590.65958069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25007061 eV energy without entropy = -445.21076181 energy(sigma->0) = -445.23696768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2040476E-04 (-0.1629537E-06) number of electron 325.9999976 magnetization augmentation part 9.2042464 magnetization Broyden mixing: rms(total) = 0.49453E-03 rms(broyden)= 0.48607E-03 rms(prec ) = 0.55086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 7.5487 3.0804 2.4359 2.4359 1.9283 1.9283 0.9776 0.9776 1.1783 1.1783 0.9201 0.9201 1.0075 1.0075 0.4354 0.7626 0.7626 0.7475 0.7475 0.7266 0.7266 0.7785 0.7785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.57118801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97876456 PAW double counting = 34759.15628411 -34089.60989316 entropy T*S EENTRO = -0.03909671 eigenvalues EBANDS = -2590.71774119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25009101 eV energy without entropy = -445.21099430 energy(sigma->0) = -445.23705878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.9987634E-05 (-0.8234074E-07) number of electron 325.9999976 magnetization augmentation part 9.2042464 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.67090518 -Hartree energ DENC = -38317.53776590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97805135 PAW double counting = 34758.68168010 -34089.13508930 entropy T*S EENTRO = -0.03912312 eigenvalues EBANDS = -2590.75063352 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25010100 eV energy without entropy = -445.21097788 energy(sigma->0) = -445.23705996 -------------------------------------------------------------------------------------------------------- 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 -89.7096 2 -89.7381 3 -89.7054 4 -89.7091 5 -89.8633 6 -89.8493 7 -89.5718 8 -90.0574 9 -89.5852 10 -90.0498 11 -90.6389 12 -89.6826 13 -89.7220 14 -89.7043 15 -89.7987 16 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50654 7.79124 0.68033 0.001606 -0.005881 0.014817 6.51092 9.75606 4.81696 0.011523 -0.000668 0.012065 0.75870 7.78438 2.08794 0.005148 0.005393 -0.003079 0.75849 9.71201 3.44162 0.014042 0.000720 -0.001214 6.57020 13.71868 4.74089 0.030697 0.019233 -0.016847 0.79736 13.62162 3.32858 0.016908 0.050473 0.033652 6.50056 11.62061 0.71609 0.051883 -0.000301 0.001589 6.47867 5.81784 4.79132 -0.002150 -0.004996 -0.002605 0.76342 11.61583 2.08676 0.027601 0.023399 0.058583 0.72990 5.79904 3.40123 -0.000516 -0.005331 0.003151 2.59420 16.73590 5.63164 0.255789 0.246567 -0.158487 6.51002 7.79961 6.12194 0.000051 0.002929 0.008660 6.50928 9.73254 10.17832 0.005585 -0.014189 -0.004368 0.76097 7.82413 7.52381 0.005936 0.017251 -0.013064 0.76660 9.80964 8.81092 0.009096 0.038095 -0.029149 6.51959 13.60321 10.29157 -0.045820 0.030332 -0.026341 0.77245 13.72840 8.92762 0.056373 0.123153 0.066881 6.52058 11.75595 6.07983 0.006587 -0.024751 0.062073 6.47881 5.79918 10.21496 -0.001868 -0.005270 -0.001804 0.76742 11.80346 7.49755 0.009690 0.017815 -0.024029 0.73255 5.82605 8.83190 0.000093 -0.005139 0.006793 2.67521 7.79105 0.68114 -0.001037 0.003163 0.011021 2.67892 9.75594 4.80842 -0.015377 0.085369 0.049380 4.59129 7.79467 2.08784 -0.002232 -0.008961 -0.011387 4.59916 9.71792 3.44756 -0.010715 0.020512 -0.011381 2.72077 13.72425 4.70584 -0.001186 -0.222482 -0.175510 4.64763 13.67147 3.36297 0.044861 -0.040037 -0.048075 2.70052 11.61998 0.73511 -0.012884 -0.032376 0.013078 2.64568 5.81198 4.78933 0.002229 0.006622 -0.004807 4.61143 11.64782 2.13027 0.006049 -0.002023 -0.020614 4.56261 5.80859 3.40220 0.001228 -0.013881 0.006543 2.67326 7.79607 6.11962 0.003572 0.045526 -0.000213 2.68515 9.73688 10.18500 -0.000870 -0.014537 -0.006084 4.59112 7.80976 7.51634 -0.003437 -0.003554 -0.009031 4.59674 9.78650 8.80262 -0.009163 -0.011127 0.015211 2.68220 13.59518 10.31322 0.040576 -0.003765 -0.000333 4.59039 13.67410 8.92297 -0.002150 -0.004647 0.054270 2.68692 11.76509 6.08737 -0.004239 0.069188 0.014273 2.64813 5.79885 10.21631 0.002844 -0.005841 -0.002798 4.60580 11.76719 7.49663 -0.027565 0.005973 -0.038722 4.56300 5.81710 8.82970 -0.000596 -0.006693 0.004624 4.58742 16.71459 8.06427 0.001219 -0.075623 0.146540 2.77689 15.10748 5.57615 0.082988 -0.192254 0.219750 0.85962 14.93210 2.27675 -0.019620 -0.013110 -0.009982 2.56313 4.50891 5.85916 0.001986 0.014444 -0.001204 0.64484 4.48846 2.34060 0.002542 0.002009 0.003039 2.79005 14.91904 0.50391 -0.013917 -0.030583 0.014484 0.97476 15.27361 8.41261 0.077412 -0.014874 -0.195418 2.56197 4.49278 0.44477 0.002020 0.003770 -0.002267 0.64751 4.54252 7.73927 0.001551 0.003684 0.002425 6.60796 15.00400 5.78710 0.121820 0.011528 0.006097 4.70897 14.96952 2.29865 0.016057 -0.011979 -0.032268 6.39284 4.51675 5.86319 0.001146 0.001606 -0.003599 4.47948 4.49933 2.33992 0.000130 0.000722 0.000019 6.60343 14.93643 0.47480 -0.014589 0.002537 0.029338 4.57571 15.08539 8.07298 -0.001087 -0.083204 -0.022749 6.39437 4.49319 0.44334 0.001487 0.002938 -0.003033 4.47789 4.52844 7.74322 0.002710 0.001169 0.001484 0.09528 15.03659 1.62469 -0.005948 -0.020244 0.009921 7.15294 4.43585 6.51595 0.000936 -0.001313 -0.000063 1.40349 4.40043 1.68870 0.000916 -0.001081 -0.001903 2.01836 15.03782 1.14675 0.014151 0.024124 0.001816 0.55645 15.80246 7.70003 0.010871 -0.188693 0.170509 7.15267 4.40397 1.09571 0.000799 -0.001272 -0.000777 1.41005 4.44978 7.09087 0.001114 -0.000597 -0.001648 7.25208 15.74113 5.69228 -0.146523 -0.012628 -0.110219 3.94043 15.05438 1.64476 0.001081 0.005985 0.035502 3.32233 4.42419 6.51208 0.003427 0.002900 -0.000170 5.23773 4.40971 1.68768 0.000822 0.000117 -0.001245 5.84614 15.04672 1.13487 -0.020146 0.015990 0.001787 3.32069 4.40623 1.09689 0.000290 -0.001449 0.000410 5.23913 4.44244 7.09223 0.002594 -0.004551 -0.002516 3.35826 19.02568 7.08327 -0.036857 0.123886 0.103605 3.44772 17.38475 6.97870 -0.225386 0.257313 0.458299 6.08078 17.19388 7.80113 0.029892 0.061185 -0.134404 2.23971 17.16287 4.13341 -0.106610 0.304382 -0.260900 4.19995 17.22785 9.51859 -0.066457 0.022882 0.179101 1.03645 16.90029 6.20920 0.062093 -0.103938 -0.031234 3.32812 19.99215 7.16800 -0.020459 0.147971 -0.000976 4.35133 17.50900 5.30605 -0.232623 -0.629011 -0.394278 ----------------------------------------------------------------------------------- total drift: 0.068558 0.012726 0.093526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.2501010021 eV energy without entropy= -445.2109778843 energy(sigma->0) = -445.23705996 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.929 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.705 0.922 0.163 1.789 6 0.710 0.923 0.152 1.785 7 0.726 0.941 0.060 1.727 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 0.604 0.911 0.473 1.988 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.725 0.923 0.057 1.705 15 0.724 0.917 0.060 1.701 16 0.712 0.925 0.152 1.789 17 0.705 0.916 0.171 1.793 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.692 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.923 0.060 1.706 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.703 0.921 0.174 1.798 27 0.711 0.922 0.152 1.785 28 0.726 0.942 0.059 1.727 29 0.706 0.915 0.148 1.769 30 0.726 0.936 0.059 1.721 31 0.706 0.916 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 0.712 0.926 0.153 1.790 37 0.705 0.914 0.167 1.786 38 0.725 0.913 0.054 1.693 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.628 0.962 0.495 2.085 43 1.236 2.980 0.005 4.220 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.241 2.950 0.009 4.200 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.940 0.010 4.194 52 1.247 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.975 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.143 63 0.144 0.006 0.000 0.150 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.135 0.007 0.000 0.142 74 1.026 2.035 0.008 3.070 75 1.474 3.752 0.006 5.232 76 1.474 3.755 0.006 5.235 77 1.475 3.749 0.006 5.230 78 1.471 3.752 0.004 5.227 79 1.471 3.747 0.007 5.225 80 1.493 3.634 0.003 5.130 -------------------------------------------------- tot 61.82 110.36 5.02 177.21 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 793.442 User time (sec): 791.746 System time (sec): 1.696 Elapsed time (sec): 793.539 Maximum memory used (kb): 1579400. Average memory used (kb): N/A Minor page faults: 178482 Major page faults: 0 Voluntary context switches: 8627