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 21:37:19 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 3 2.38 19 2.38 24 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.36 3 2.36 5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38 7 0.852 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.37 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.355 0.662 0.516- 76 1.63 43 1.70 80 1.71 74 1.74 78 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39 16 0.850 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.824- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.101 0.467 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 2.37 19 2.37 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.386 0.445- 32 2.35 4 2.35 25 2.36 38 2.36 24 0.599 0.308 0.193- 25 2.36 22 2.38 31 2.38 1 2.38 25 0.599 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.358 0.542 0.435- 43 1.62 27 2.38 6 2.38 38 2.39 27 0.611 0.539 0.307- 52 1.68 30 2.36 26 2.38 5 2.38 28 0.352 0.458 0.068- 36 2.34 33 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.459 0.195- 25 2.34 7 2.36 27 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 0.309 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38 36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.350 0.465 0.562- 23 2.36 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.37 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.588 0.662 0.749- 75 1.60 77 1.60 56 1.66 74 1.70 43 0.362 0.595 0.519- 26 1.62 11 1.70 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 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 0.048- 62 1.01 36 1.67 48 0.128 0.603 0.777- 63 0.99 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.00 21 1.69 51 0.871 0.591 0.536- 66 0.99 5 1.64 52 0.617 0.591 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.67 56 0.594 0.596 0.747- 37 1.63 42 1.66 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.011 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.091 0.624 0.703- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.00 66 0.941 0.623 0.521- 51 0.99 67 0.514 0.595 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.595 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 0.431 0.755 0.662- 79 0.94 74 0.435 0.688 0.653- 42 1.70 11 1.74 75 0.782 0.680 0.716- 42 1.60 76 0.275 0.682 0.385- 11 1.63 77 0.553 0.678 0.890- 42 1.60 78 0.140 0.662 0.573- 11 1.76 79 0.436 0.792 0.659- 73 0.94 80 0.561 0.675 0.464- 11 1.71 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) 0.849486840 0.307615760 0.062906880 0.849812650 0.385177670 0.444638500 0.099578750 0.307413900 0.192996440 0.100045750 0.383484540 0.318476820 0.860268920 0.541716500 0.438823260 0.105495910 0.538418020 0.306274430 0.851651940 0.458618790 0.065708890 0.845559130 0.229714510 0.442286640 0.100805780 0.458912500 0.194776930 0.095487130 0.228955790 0.313823900 0.354876430 0.662079150 0.515841990 0.849692910 0.307946770 0.564973740 0.850410790 0.384138930 0.938493890 0.099960170 0.309245510 0.694124390 0.100455690 0.387853070 0.811797730 0.850439150 0.537458730 0.951204960 0.102290350 0.543115020 0.823555240 0.850884250 0.464103700 0.561848140 0.845646980 0.228966660 0.942678490 0.100589820 0.466890920 0.691991680 0.095895660 0.230192000 0.814744990 0.349152690 0.307526630 0.062765830 0.349411870 0.386346380 0.445211010 0.599020740 0.307770610 0.193012050 0.599416020 0.383887560 0.318724390 0.357807940 0.542373730 0.434578840 0.611028910 0.539197800 0.307346150 0.351838830 0.458230240 0.067836220 0.345431750 0.229943820 0.442145770 0.603495710 0.459360040 0.194760750 0.595492050 0.229245090 0.313890150 0.349152080 0.308590930 0.563986380 0.349798540 0.384117160 0.939346110 0.598931510 0.308419550 0.693553120 0.599623310 0.386539540 0.812334000 0.351676180 0.536500680 0.953662990 0.598849240 0.540742550 0.821817960 0.350156270 0.465264700 0.561566460 0.345766800 0.228937840 0.942807550 0.599911650 0.464852870 0.691687120 0.595521430 0.229671950 0.814563700 0.587683140 0.661868210 0.748557020 0.362474120 0.595188220 0.519410370 0.111874960 0.589654550 0.208898210 0.334690180 0.178495530 0.540736890 0.084372460 0.177253610 0.215952780 0.364237100 0.588754260 0.047557630 0.127622420 0.603289420 0.776736870 0.334474190 0.177410870 0.041108980 0.084650680 0.179483810 0.714096260 0.870580220 0.591328880 0.535757790 0.616524150 0.590845220 0.210613240 0.834413380 0.178292780 0.540952640 0.584647190 0.177613080 0.215792750 0.860730070 0.589797330 0.045131750 0.594057570 0.596481950 0.746502610 0.834570200 0.177396490 0.040906430 0.584648290 0.178774400 0.714462700 0.011124750 0.593609150 0.149408240 0.933540430 0.175068480 0.601164250 0.183295420 0.173686060 0.155799430 0.263376810 0.594274990 0.106281930 0.090696920 0.623571910 0.703102850 0.933533150 0.173801360 0.101014880 0.184109080 0.175718980 0.654305410 0.941012090 0.623320660 0.520604010 0.513822960 0.595070970 0.152800760 0.433833920 0.174792300 0.600736180 0.683639160 0.174052580 0.155674570 0.760944300 0.594766660 0.105476320 0.433473390 0.173906880 0.101228460 0.683926030 0.175274650 0.654421190 0.430805190 0.755024280 0.662214340 0.434711060 0.688372040 0.653348270 0.781994220 0.680453830 0.715946250 0.275166740 0.681754280 0.384656860 0.552914100 0.677900070 0.889576620 0.139793450 0.662011900 0.573322940 0.436214990 0.791878700 0.658769210 0.561045700 0.674656870 0.463658950 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) 0.84948684 0.30761576 0.06290688 0.84981265 0.38517767 0.44463850 0.09957875 0.30741390 0.19299644 0.10004575 0.38348454 0.31847682 0.86026892 0.54171650 0.43882326 0.10549591 0.53841802 0.30627443 0.85165194 0.45861879 0.06570889 0.84555913 0.22971451 0.44228664 0.10080578 0.45891250 0.19477693 0.09548713 0.22895579 0.31382390 0.35487643 0.66207915 0.51584199 0.84969291 0.30794677 0.56497374 0.85041079 0.38413893 0.93849389 0.09996017 0.30924551 0.69412439 0.10045569 0.38785307 0.81179773 0.85043915 0.53745873 0.95120496 0.10229035 0.54311502 0.82355524 0.85088425 0.46410370 0.56184814 0.84564698 0.22896666 0.94267849 0.10058982 0.46689092 0.69199168 0.09589566 0.23019200 0.81474499 0.34915269 0.30752663 0.06276583 0.34941187 0.38634638 0.44521101 0.59902074 0.30777061 0.19301205 0.59941602 0.38388756 0.31872439 0.35780794 0.54237373 0.43457884 0.61102891 0.53919780 0.30734615 0.35183883 0.45823024 0.06783622 0.34543175 0.22994382 0.44214577 0.60349571 0.45936004 0.19476075 0.59549205 0.22924509 0.31389015 0.34915208 0.30859093 0.56398638 0.34979854 0.38411716 0.93934611 0.59893151 0.30841955 0.69355312 0.59962331 0.38653954 0.81233400 0.35167618 0.53650068 0.95366299 0.59884924 0.54074255 0.82181796 0.35015627 0.46526470 0.56156646 0.34576680 0.22893784 0.94280755 0.59991165 0.46485287 0.69168712 0.59552143 0.22967195 0.81456370 0.58768314 0.66186821 0.74855702 0.36247412 0.59518822 0.51941037 0.11187496 0.58965455 0.20889821 0.33469018 0.17849553 0.54073689 0.08437246 0.17725361 0.21595278 0.36423710 0.58875426 0.04755763 0.12762242 0.60328942 0.77673687 0.33447419 0.17741087 0.04110898 0.08465068 0.17948381 0.71409626 0.87058022 0.59132888 0.53575779 0.61652415 0.59084522 0.21061324 0.83441338 0.17829278 0.54095264 0.58464719 0.17761308 0.21579275 0.86073007 0.58979733 0.04513175 0.59405757 0.59648195 0.74650261 0.83457020 0.17739649 0.04090643 0.58464829 0.17877440 0.71446270 0.01112475 0.59360915 0.14940824 0.93354043 0.17506848 0.60116425 0.18329542 0.17368606 0.15579943 0.26337681 0.59427499 0.10628193 0.09069692 0.62357191 0.70310285 0.93353315 0.17380136 0.10101488 0.18410908 0.17571898 0.65430541 0.94101209 0.62332066 0.52060401 0.51382296 0.59507097 0.15280076 0.43383392 0.17479230 0.60073618 0.68363916 0.17405258 0.15567457 0.76094430 0.59476666 0.10547632 0.43347339 0.17390688 0.10122846 0.68392603 0.17527465 0.65442119 0.43080519 0.75502428 0.66221434 0.43471106 0.68837204 0.65334827 0.78199422 0.68045383 0.71594625 0.27516674 0.68175428 0.38465686 0.55291410 0.67790007 0.88957662 0.13979345 0.66201190 0.57332294 0.43621499 0.79187870 0.65876921 0.56104570 0.67465687 0.46365895 position of ions in cartesian coordinates (Angst): 6.50970260 7.79073826 0.68173821 6.51219932 9.75508671 4.81866303 0.76308192 7.78562591 2.09155260 0.76666059 9.71220616 3.45141610 6.59232676 13.71962042 4.75564176 0.80842571 13.63608246 3.31917563 6.52629398 11.61507120 0.71210433 6.47960417 5.81779562 4.79317531 0.77248477 11.62250976 2.11084823 0.73172743 5.79858013 3.40099120 2.71945357 16.76794897 5.59031376 6.51128174 7.79912149 6.12276731 6.51678292 9.72877937 10.17070229 0.76600478 7.83201364 7.52240649 0.76980200 9.82284442 8.79766307 6.51700025 13.61178729 10.30845546 0.78386118 13.75503962 8.92508226 6.52041110 11.75398313 6.08889437 6.48027737 5.79885542 10.21605189 0.77082985 11.82457282 7.49929375 0.73485803 5.82988863 8.82960329 2.67559198 7.78848094 0.68020962 2.67757810 9.78468569 4.82486747 4.59035583 7.79466002 2.09172177 4.59338490 9.72241312 3.45409908 2.74191803 13.73626556 4.70964388 4.68237564 13.65583132 3.33079014 2.69617614 11.60523070 0.73515875 2.64707804 5.82360317 4.79164867 4.62464798 11.63384425 2.11067289 4.56331513 5.80590700 3.40170917 2.67558730 7.81543561 6.11206704 2.68054119 9.72822802 10.17993802 4.58967205 7.81109521 7.51621549 4.59497339 9.78957770 8.80347476 2.69492973 13.58752352 10.33509378 4.58904161 13.69495397 8.90625491 2.68328251 11.78338685 6.08584173 2.64964557 5.79812552 10.21745055 4.59718297 11.77295676 7.49599316 4.56354027 5.81671774 8.82763860 4.50347467 16.76260666 8.11230705 2.77767543 15.07385590 5.62898523 0.85730901 14.93370906 2.26388422 2.56476432 4.52061349 5.86010627 0.64655460 4.48916038 2.34033642 2.79118532 14.91090814 0.51539440 0.97798337 15.27902851 8.41769941 2.56310917 4.49314318 0.44550870 0.64868663 4.54564287 7.73884683 6.67134328 14.97611348 5.80614647 4.72448621 14.96386421 2.28247044 6.39419317 4.51547860 5.86244441 4.48020988 4.49826439 2.33860214 6.59586060 14.93732514 0.48910451 4.55232256 15.10662116 8.09004288 6.39539490 4.49277899 0.44331362 4.48021831 4.52767621 7.74281804 0.08525007 15.03386405 1.61917594 7.15381367 4.43381934 6.51497328 1.40461113 4.39880789 1.68843893 2.01828283 15.05072725 1.15180491 0.69501957 15.79270691 7.61970839 7.15375788 4.40172800 1.09472452 1.41084629 4.45029403 7.09087785 7.21106975 15.78634370 5.64192101 3.93747672 15.07088640 1.65594156 3.32451271 4.42682475 6.51033417 5.23879525 4.40809045 1.68708579 5.83119227 15.06317938 1.14307430 3.32174993 4.40440042 1.09703914 5.24099356 4.43904084 7.09213259 3.30130325 19.12189592 7.17658898 3.33123432 17.43384796 7.08050507 5.99249991 17.23330979 7.75889566 2.10863025 17.26624525 4.16862640 4.23703604 17.16863275 9.64057312 1.07125119 16.76624578 6.21324976 3.34275909 20.05527833 7.13925321 4.29934930 17.08649482 5.02479259 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 2353 Maximum index for augmentation-charges 4215 (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) : 0.2102589E+04 (-0.1160320E+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 = 23806.27051819 -Hartree energ DENC = -37981.08538115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09195926 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01499164 eigenvalues EBANDS = -532.79091924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.58852159 eV energy without entropy = 2102.57352995 energy(sigma->0) = 2102.58352438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2244496E+04 (-0.2154386E+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 = 23806.27051819 -Hartree energ DENC = -37981.08538115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09195926 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01946584 eigenvalues EBANDS = -2777.29095782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.90704279 eV energy without entropy = -141.92650862 energy(sigma->0) = -141.91353140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3242687E+03 (-0.3209533E+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 = 23806.27051819 -Hartree energ DENC = -37981.08538115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09195926 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02358746 eigenvalues EBANDS = -3101.51658535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.17572362 eV energy without entropy = -466.15213615 energy(sigma->0) = -466.16786113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1281433E+02 (-0.1276191E+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 = 23806.27051819 -Hartree energ DENC = -37981.08538115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09195926 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02631664 eigenvalues EBANDS = -3114.32818583 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.99005327 eV energy without entropy = -478.96373663 energy(sigma->0) = -478.98128106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4614835E+00 (-0.4612635E+00) number of electron 326.0000256 magnetization augmentation part 12.2214698 magnetization Broyden mixing: rms(total) = 0.42694E+01 rms(broyden)= 0.42660E+01 rms(prec ) = 0.44560E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -37981.08538115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09195926 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02640281 eigenvalues EBANDS = -3114.78958315 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.45153677 eV energy without entropy = -479.42513396 energy(sigma->0) = -479.44273583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3194819E+02 (-0.1435132E+02) number of electron 326.0000224 magnetization augmentation part 9.4452205 magnetization Broyden mixing: rms(total) = 0.27083E+01 rms(broyden)= 0.27064E+01 rms(prec ) = 0.27673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9056 0.9056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38388.32919967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41598112 PAW double counting = 19881.58484858 -19212.63833956 entropy T*S EENTRO = 0.01632955 eigenvalues EBANDS = -2695.70535902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.50334660 eV energy without entropy = -447.51967615 energy(sigma->0) = -447.50878978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.9360653E+00 (-0.6181789E+01) number of electron 326.0000233 magnetization augmentation part 9.1235634 magnetization Broyden mixing: rms(total) = 0.13676E+01 rms(broyden)= 0.13658E+01 rms(prec ) = 0.14369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 1.1960 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38442.09086526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43114052 PAW double counting = 26820.11746242 -26151.20162338 entropy T*S EENTRO = -0.01605930 eigenvalues EBANDS = -2646.83185928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.43941189 eV energy without entropy = -448.42335259 energy(sigma->0) = -448.43405879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2512 total energy-change (2. order) : 0.1644824E+01 (-0.8580888E+00) number of electron 326.0000223 magnetization augmentation part 9.0230129 magnetization Broyden mixing: rms(total) = 0.10030E+01 rms(broyden)= 0.10006E+01 rms(prec ) = 0.10832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 1.2792 1.2792 0.4947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38449.87303606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.01810314 PAW double counting = 30759.51612644 -30090.21489476 entropy T*S EENTRO = 0.00746629 eigenvalues EBANDS = -2640.40074550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.79458806 eV energy without entropy = -446.80205435 energy(sigma->0) = -446.79707682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.2615038E+00 (-0.1596012E+01) number of electron 326.0000237 magnetization augmentation part 9.4247724 magnetization Broyden mixing: rms(total) = 0.55332E+00 rms(broyden)= 0.54918E+00 rms(prec ) = 0.64024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 2.2108 0.9620 0.9620 0.4143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38466.92002406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.31785724 PAW double counting = 32784.64655939 -32115.16245987 entropy T*S EENTRO = -0.01403125 eigenvalues EBANDS = -2624.55337809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.53308425 eV energy without entropy = -446.51905299 energy(sigma->0) = -446.52840716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.5854635E+00 (-0.8684520E-01) number of electron 326.0000222 magnetization augmentation part 9.1337596 magnetization Broyden mixing: rms(total) = 0.51742E+00 rms(broyden)= 0.51390E+00 rms(prec ) = 0.58120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0910 2.2718 1.0473 1.0473 0.7298 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38497.67297418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37313241 PAW double counting = 34868.16229140 -34198.90736235 entropy T*S EENTRO = -0.01862338 eigenvalues EBANDS = -2596.03647702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94762073 eV energy without entropy = -445.92899735 energy(sigma->0) = -445.94141294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.9204857E-01 (-0.3260366E+00) number of electron 326.0000236 magnetization augmentation part 9.3340578 magnetization Broyden mixing: rms(total) = 0.42228E+00 rms(broyden)= 0.41820E+00 rms(prec ) = 0.48823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0624 2.3049 1.3333 0.9526 0.9526 0.5152 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38503.31185930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70977734 PAW double counting = 34926.14646892 -34256.80791460 entropy T*S EENTRO = -0.01768301 eigenvalues EBANDS = -2590.72675391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.85557216 eV energy without entropy = -445.83788916 energy(sigma->0) = -445.84967783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.8574357E-01 (-0.1559979E+00) number of electron 326.0000226 magnetization augmentation part 9.1571574 magnetization Broyden mixing: rms(total) = 0.23714E+00 rms(broyden)= 0.23388E+00 rms(prec ) = 0.26387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0860 2.0096 2.0096 0.9069 0.9069 0.9604 0.5062 0.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38502.08951361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89721267 PAW double counting = 34919.78216311 -34250.42464136 entropy T*S EENTRO = -0.05247789 eigenvalues EBANDS = -2592.03496390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76982859 eV energy without entropy = -445.71735071 energy(sigma->0) = -445.75233596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1900029E-01 (-0.7844570E-01) number of electron 326.0000234 magnetization augmentation part 9.2966303 magnetization Broyden mixing: rms(total) = 0.26493E+00 rms(broyden)= 0.26327E+00 rms(prec ) = 0.30659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 2.4398 2.4398 0.9164 0.9164 0.8602 0.8602 0.4558 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38501.39475702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79040925 PAW double counting = 34720.32301235 -34050.86434726 entropy T*S EENTRO = -0.06180931 eigenvalues EBANDS = -2592.73372929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78882889 eV energy without entropy = -445.72701958 energy(sigma->0) = -445.76822578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.3964594E-01 (-0.3099799E-01) number of electron 326.0000228 magnetization augmentation part 9.2138231 magnetization Broyden mixing: rms(total) = 0.57222E-01 rms(broyden)= 0.53666E-01 rms(prec ) = 0.61257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 2.6363 2.4984 1.2041 0.8738 0.8738 0.8743 0.8743 0.4449 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.82584941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88085292 PAW double counting = 34606.25273692 -33936.76489303 entropy T*S EENTRO = -0.07647699 eigenvalues EBANDS = -2593.36794577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74918294 eV energy without entropy = -445.67270596 energy(sigma->0) = -445.72369061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.7774369E-02 (-0.1331688E-02) number of electron 326.0000228 magnetization augmentation part 9.2171455 magnetization Broyden mixing: rms(total) = 0.64007E-01 rms(broyden)= 0.63839E-01 rms(prec ) = 0.72971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 2.7423 2.4904 1.2301 0.9274 0.9274 0.7971 0.7971 0.7629 0.4529 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.74251793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92030221 PAW double counting = 34573.52206319 -33904.01248788 entropy T*S EENTRO = -0.07557430 eigenvalues EBANDS = -2593.52113500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75695731 eV energy without entropy = -445.68138301 energy(sigma->0) = -445.73176588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1288070E-02 (-0.5528875E-03) number of electron 326.0000229 magnetization augmentation part 9.2279987 magnetization Broyden mixing: rms(total) = 0.23096E-01 rms(broyden)= 0.22983E-01 rms(prec ) = 0.26772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1365 2.9146 2.3999 1.3777 0.9967 0.9967 0.7585 0.7585 0.8804 0.6808 0.4480 0.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38501.12355186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94701287 PAW double counting = 34563.29563520 -33893.78618644 entropy T*S EENTRO = -0.07870094 eigenvalues EBANDS = -2593.16227047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75566924 eV energy without entropy = -445.67696830 energy(sigma->0) = -445.72943560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1818375E-02 (-0.2150073E-03) number of electron 326.0000229 magnetization augmentation part 9.2326313 magnetization Broyden mixing: rms(total) = 0.11900E-01 rms(broyden)= 0.11587E-01 rms(prec ) = 0.14683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 2.9542 2.3029 2.3029 0.9018 0.9018 0.9202 0.9202 0.8095 0.8095 0.2892 0.4491 0.6008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38501.44031157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97570593 PAW double counting = 34562.87811300 -33893.37262268 entropy T*S EENTRO = -0.08038883 eigenvalues EBANDS = -2592.87037587 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75748762 eV energy without entropy = -445.67709879 energy(sigma->0) = -445.73069134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2488995E-02 (-0.3982783E-04) number of electron 326.0000229 magnetization augmentation part 9.2328900 magnetization Broyden mixing: rms(total) = 0.13756E-01 rms(broyden)= 0.13736E-01 rms(prec ) = 0.16533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2300 3.2441 2.5701 2.2622 0.9795 0.9795 1.0858 1.0858 0.8065 0.8065 0.8354 0.2892 0.4492 0.5954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38501.43561203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98924390 PAW double counting = 34568.21647805 -33898.71790298 entropy T*S EENTRO = -0.08060227 eigenvalues EBANDS = -2592.88397368 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75997661 eV energy without entropy = -445.67937434 energy(sigma->0) = -445.73310919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.2339224E-02 (-0.7019876E-04) number of electron 326.0000229 magnetization augmentation part 9.2360341 magnetization Broyden mixing: rms(total) = 0.19507E-01 rms(broyden)= 0.19497E-01 rms(prec ) = 0.22866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2154 3.3614 2.4005 2.4005 1.2003 1.2003 0.9627 0.9627 0.8090 0.8090 0.8706 0.2892 0.4492 0.6932 0.6071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.92442550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97318078 PAW double counting = 34551.44807625 -33881.94799922 entropy T*S EENTRO = -0.08073337 eigenvalues EBANDS = -2593.38280717 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76231584 eV energy without entropy = -445.68158246 energy(sigma->0) = -445.73540471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1065955E-02 (-0.7285593E-04) number of electron 326.0000229 magnetization augmentation part 9.2274512 magnetization Broyden mixing: rms(total) = 0.15767E-01 rms(broyden)= 0.15541E-01 rms(prec ) = 0.17866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 3.9588 2.5880 2.0728 2.0728 0.9998 0.9998 1.0371 1.0371 0.8084 0.8084 0.8117 0.8117 0.2892 0.4491 0.5943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.76554493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97787188 PAW double counting = 34557.13948883 -33887.64056353 entropy T*S EENTRO = -0.07905237 eigenvalues EBANDS = -2593.54797407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76338179 eV energy without entropy = -445.68432942 energy(sigma->0) = -445.73703100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1083544E-02 (-0.3704413E-04) number of electron 326.0000229 magnetization augmentation part 9.2333916 magnetization Broyden mixing: rms(total) = 0.62546E-02 rms(broyden)= 0.61480E-02 rms(prec ) = 0.72366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 4.2227 2.8952 2.4711 1.6569 1.2273 1.2273 0.9864 0.9864 0.8228 0.8228 0.8590 0.8590 0.2892 0.4490 0.6354 0.6140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.55205983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97209025 PAW double counting = 34557.39958306 -33887.89722241 entropy T*S EENTRO = -0.08010235 eigenvalues EBANDS = -2593.75914647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76446534 eV energy without entropy = -445.68436298 energy(sigma->0) = -445.73776455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4958908E-03 (-0.1654827E-04) number of electron 326.0000229 magnetization augmentation part 9.2312021 magnetization Broyden mixing: rms(total) = 0.17299E-02 rms(broyden)= 0.17112E-02 rms(prec ) = 0.19095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 5.5036 3.0625 2.5001 1.5954 1.5954 0.9476 0.9476 0.9877 0.9877 1.0287 0.7982 0.7982 0.2892 0.7641 0.4490 0.6175 0.5803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.59888144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98062721 PAW double counting = 34565.97516048 -33896.47507893 entropy T*S EENTRO = -0.07988533 eigenvalues EBANDS = -2593.71929562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76496123 eV energy without entropy = -445.68507589 energy(sigma->0) = -445.73833278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.2870003E-03 (-0.6708627E-05) number of electron 326.0000229 magnetization augmentation part 9.2307650 magnetization Broyden mixing: rms(total) = 0.23992E-02 rms(broyden)= 0.23977E-02 rms(prec ) = 0.26414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 6.1280 3.2029 2.3869 2.1197 1.0852 1.0852 1.0839 1.0839 0.9440 0.9440 0.8252 0.8252 0.2892 0.4490 0.8098 0.6920 0.6920 0.5970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.53320215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98015909 PAW double counting = 34566.97345081 -33897.47421406 entropy T*S EENTRO = -0.07996770 eigenvalues EBANDS = -2593.78386661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76524823 eV energy without entropy = -445.68528053 energy(sigma->0) = -445.73859233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.1120305E-03 (-0.5211968E-05) number of electron 326.0000229 magnetization augmentation part 9.2305046 magnetization Broyden mixing: rms(total) = 0.20397E-02 rms(broyden)= 0.20196E-02 rms(prec ) = 0.23507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 6.7012 3.1380 2.4135 1.8459 1.8459 1.0161 1.0161 0.9588 0.9588 1.0392 1.0392 0.7953 0.7953 0.2892 0.7960 0.7960 0.4490 0.5956 0.5956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.40130952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97401997 PAW double counting = 34563.88417809 -33894.38370020 entropy T*S EENTRO = -0.07977838 eigenvalues EBANDS = -2593.91116263 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76536026 eV energy without entropy = -445.68558188 energy(sigma->0) = -445.73876747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.5516148E-04 (-0.9278569E-06) number of electron 326.0000229 magnetization augmentation part 9.2306108 magnetization Broyden mixing: rms(total) = 0.14050E-02 rms(broyden)= 0.14050E-02 rms(prec ) = 0.16362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 7.0651 3.0529 2.4350 2.4350 1.4343 1.4343 1.0449 1.0449 1.0200 1.0200 0.9461 0.9461 0.8118 0.8118 0.2892 0.4490 0.7962 0.7084 0.6253 0.6096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.41192495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97570269 PAW double counting = 34563.41352764 -33893.91346908 entropy T*S EENTRO = -0.07980953 eigenvalues EBANDS = -2593.90183459 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76541542 eV energy without entropy = -445.68560589 energy(sigma->0) = -445.73881224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.7616228E-04 (-0.6460017E-06) number of electron 326.0000229 magnetization augmentation part 9.2304293 magnetization Broyden mixing: rms(total) = 0.22548E-02 rms(broyden)= 0.22536E-02 rms(prec ) = 0.26016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 7.3738 3.1304 2.5521 2.5521 1.5584 1.5584 0.9943 0.9943 1.1391 0.9621 0.9621 0.2892 0.9394 0.9394 0.8047 0.8047 0.4490 0.7763 0.7763 0.6023 0.6023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.35912820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97430797 PAW double counting = 34562.53990325 -33893.03901155 entropy T*S EENTRO = -0.07975603 eigenvalues EBANDS = -2593.95419943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76549158 eV energy without entropy = -445.68573555 energy(sigma->0) = -445.73890624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2613790E-04 (-0.2699526E-06) number of electron 326.0000229 magnetization augmentation part 9.2310298 magnetization Broyden mixing: rms(total) = 0.42342E-03 rms(broyden)= 0.39712E-03 rms(prec ) = 0.44064E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 7.5822 3.0044 3.0044 2.5292 1.7459 1.7459 1.0713 1.0713 0.9930 0.9930 0.2892 1.0461 1.0461 0.8135 0.8135 0.8892 0.8892 0.4490 0.7722 0.7722 0.6032 0.6032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.34096882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97370004 PAW double counting = 34562.10404082 -33892.60287696 entropy T*S EENTRO = -0.07985931 eigenvalues EBANDS = -2593.97194589 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76551772 eV energy without entropy = -445.68565841 energy(sigma->0) = -445.73889795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2229321E-04 (-0.2218376E-06) number of electron 326.0000229 magnetization augmentation part 9.2312865 magnetization Broyden mixing: rms(total) = 0.58119E-03 rms(broyden)= 0.57416E-03 rms(prec ) = 0.65508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 7.6677 3.4053 2.8706 2.4718 1.9733 1.4313 1.1029 1.1029 1.0345 1.0345 0.2892 0.9268 0.9268 1.0042 1.0042 0.8018 0.8018 0.9679 0.4490 0.7700 0.7700 0.6040 0.6040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.32629287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97357025 PAW double counting = 34561.92933231 -33892.42817797 entropy T*S EENTRO = -0.07990201 eigenvalues EBANDS = -2593.98646212 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76554001 eV energy without entropy = -445.68563800 energy(sigma->0) = -445.73890601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7983963E-05 (-0.8580006E-07) number of electron 326.0000229 magnetization augmentation part 9.2312865 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23806.27051819 -Hartree energ DENC = -38500.32282835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97389017 PAW double counting = 34562.47596015 -33892.97494283 entropy T*S EENTRO = -0.07988453 eigenvalues EBANDS = -2593.99013501 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76554800 eV energy without entropy = -445.68566347 energy(sigma->0) = -445.73891982 -------------------------------------------------------------------------------------------------------- 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 -89.9129 2 -89.9196 3 -89.9072 4 -89.8959 5 -90.0703 6 -90.0906 7 -89.7775 8 -90.2516 9 -89.7819 10 -90.2429 11 -89.8185 12 -89.8694 13 -89.9067 14 -89.8919 15 -89.9753 16 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-.506E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50970 7.79074 0.68174 -0.005262 0.020979 0.014741 6.51220 9.75509 4.81866 -0.002597 0.011736 -0.004019 0.76308 7.78563 2.09155 -0.010747 0.020587 -0.000560 0.76666 9.71221 3.45142 -0.026969 -0.003820 0.015802 6.59233 13.71962 4.75564 -0.023759 0.003497 0.011385 0.80843 13.63608 3.31918 0.119851 0.029259 0.024945 6.52629 11.61507 0.71210 -0.007244 -0.011736 -0.024588 6.47960 5.81780 4.79318 0.001540 -0.011213 -0.012241 0.77248 11.62251 2.11085 0.012877 -0.050849 -0.066585 0.73173 5.79858 3.40099 0.000455 0.000826 0.003912 2.71945 16.76795 5.59031 -0.113637 0.018179 0.109763 6.51128 7.79912 6.12277 0.000850 0.009752 0.012954 6.51678 9.72878 10.17070 0.002915 0.004840 -0.017130 0.76600 7.83201 7.52241 -0.006840 -0.007753 -0.022744 0.76980 9.82284 8.79766 -0.005616 -0.018346 0.032765 6.51700 13.61179 10.30846 0.038161 0.045555 -0.032015 0.78386 13.75504 8.92508 0.019950 -0.061187 -0.012480 6.52041 11.75398 6.08889 -0.006149 -0.015424 -0.007106 6.48028 5.79886 10.21605 0.002224 0.005084 -0.007060 0.77083 11.82457 7.49929 -0.019865 0.003540 0.028914 0.73486 5.82989 8.82960 -0.001551 -0.003358 0.009259 2.67559 7.78848 0.68021 0.008768 0.003088 0.020144 2.67758 9.78469 4.82487 0.018026 -0.052686 -0.069691 4.59036 7.79466 2.09172 0.013286 0.020337 -0.004366 4.59338 9.72241 3.45410 0.033996 -0.007411 -0.005198 2.74192 13.73627 4.70964 0.036844 0.125433 0.138554 4.68238 13.65583 3.33079 -0.113232 0.121278 0.056170 2.69618 11.60523 0.73516 0.026880 -0.023877 0.031575 2.64708 5.82360 4.79165 0.002414 -0.014964 -0.017348 4.62465 11.63384 2.11067 -0.010938 -0.009124 0.015102 4.56332 5.80591 3.40171 0.002529 0.008661 0.000092 2.67559 7.81544 6.11207 0.004840 -0.039060 0.044137 2.68054 9.72823 10.17994 0.012744 0.016622 -0.025039 4.58967 7.81110 7.51622 0.009810 0.012631 -0.007018 4.59497 9.78958 8.80347 0.016404 -0.009153 0.029573 2.69493 13.58752 10.33509 -0.011687 0.038736 0.009993 4.58904 13.69495 8.90625 -0.010318 0.106747 -0.046094 2.68328 11.78339 6.08584 0.016434 0.068475 -0.008137 2.64965 5.79813 10.21745 -0.000155 -0.017143 -0.013594 4.59718 11.77296 7.49599 0.025877 0.024642 0.015167 4.56354 5.81672 8.82764 0.003832 -0.003784 0.007228 4.50347 16.76261 8.11231 -0.117778 0.115817 -0.091877 2.77768 15.07386 5.62899 0.043140 -0.244400 -0.280420 0.85731 14.93371 2.26388 -0.024017 -0.005859 0.018260 2.56476 4.52061 5.86011 -0.013291 0.015806 0.002342 0.64655 4.48916 2.34034 -0.003016 0.008732 0.014767 2.79119 14.91091 0.51539 0.022516 -0.003515 0.007718 0.97798 15.27903 8.41770 -0.078909 0.061610 -0.084565 2.56311 4.49314 0.44551 -0.007644 -0.001434 -0.009936 0.64869 4.54564 7.73885 -0.006425 0.013058 0.009791 6.67134 14.97611 5.80615 0.027377 0.004831 0.005608 4.72449 14.96386 2.28247 -0.002247 -0.049631 0.040695 6.39419 4.51548 5.86244 -0.006013 0.002993 -0.009688 4.48021 4.49826 2.33860 -0.004681 0.007165 0.014686 6.59586 14.93733 0.48910 0.024290 -0.003452 -0.030578 4.55232 15.10662 8.09004 0.003287 -0.067753 0.036045 6.39539 4.49278 0.44331 -0.002419 0.007555 -0.017416 4.48022 4.52768 7.74282 -0.005449 0.006157 0.012064 0.08525 15.03386 1.61918 -0.016828 0.027516 -0.036953 7.15381 4.43382 6.51497 0.009576 -0.004185 0.006688 1.40461 4.39881 1.68844 0.010141 -0.001891 -0.004995 2.01828 15.05073 1.15180 -0.030568 0.004002 0.017710 0.69502 15.79271 7.61971 0.221165 -0.006435 -0.037802 7.15376 4.40173 1.09472 0.007434 -0.004623 0.005640 1.41085 4.45029 7.09088 0.009647 0.006294 -0.005698 7.21107 15.78634 5.64192 -0.008586 0.014856 0.049161 3.93748 15.07089 1.65594 0.027121 -0.008531 -0.018183 3.32451 4.42682 6.51033 0.011192 0.011337 0.005490 5.23880 4.40809 1.68709 0.004891 -0.004791 -0.003740 5.83119 15.06318 1.14307 -0.010272 0.004155 0.025785 3.32175 4.40440 1.09704 0.007379 -0.004803 0.005389 5.24099 4.43904 7.09213 0.010240 -0.004228 -0.005370 3.30130 19.12190 7.17659 -0.107828 -1.673501 -0.000154 3.33123 17.43385 7.08051 0.094226 -0.080090 0.153332 5.99250 17.23331 7.75890 -0.170015 0.005367 0.066531 2.10863 17.26625 4.16863 -0.010410 0.041362 0.054979 4.23704 17.16863 9.64057 0.009835 -0.015056 -0.168008 1.07125 16.76625 6.21325 0.146319 -0.044090 0.047924 3.34276 20.05528 7.13925 0.063285 1.865549 -0.004130 4.29935 17.08649 5.02479 -0.181609 -0.355488 -0.020250 ----------------------------------------------------------------------------------- total drift: 0.037506 0.016164 0.082493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7655479963 eV energy without entropy= -445.6856634685 energy(sigma->0) = -445.73891982 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.928 0.061 1.712 3 0.724 0.925 0.057 1.706 4 0.723 0.933 0.062 1.719 5 0.706 0.920 0.170 1.796 6 0.714 0.918 0.154 1.786 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.593 0.883 0.453 1.929 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.922 0.057 1.704 15 0.724 0.918 0.060 1.702 16 0.716 0.912 0.153 1.782 17 0.707 0.913 0.181 1.801 18 0.726 0.919 0.055 1.701 19 0.706 0.916 0.149 1.771 20 0.727 0.911 0.054 1.692 21 0.706 0.913 0.148 1.768 22 0.724 0.925 0.057 1.707 23 0.723 0.928 0.061 1.712 24 0.725 0.923 0.056 1.704 25 0.723 0.932 0.062 1.718 26 0.705 0.915 0.179 1.799 27 0.715 0.908 0.151 1.774 28 0.727 0.942 0.060 1.728 29 0.706 0.914 0.148 1.768 30 0.727 0.936 0.059 1.722 31 0.706 0.915 0.148 1.770 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.706 35 0.723 0.922 0.060 1.706 36 0.716 0.917 0.154 1.787 37 0.706 0.909 0.174 1.789 38 0.727 0.919 0.055 1.701 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.697 41 0.706 0.914 0.149 1.769 42 0.627 0.943 0.473 2.044 43 1.241 2.954 0.005 4.201 44 1.248 2.938 0.009 4.195 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.195 48 1.241 2.954 0.009 4.203 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.937 0.009 4.194 56 1.238 2.967 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.142 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 0.142 63 0.138 0.006 0.000 0.144 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.008 0.001 0.153 74 1.015 2.050 0.006 3.071 75 1.475 3.746 0.006 5.226 76 1.473 3.750 0.005 5.228 77 1.474 3.747 0.006 5.227 78 1.471 3.739 0.003 5.213 79 1.470 3.764 0.008 5.242 80 1.478 3.715 0.004 5.197 -------------------------------------------------- tot 61.82 110.32 5.02 177.15 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 780.482 User time (sec): 778.195 System time (sec): 2.288 Elapsed time (sec): 780.682 Maximum memory used (kb): 1581336. Average memory used (kb): N/A Minor page faults: 180479 Major page faults: 0 Voluntary context switches: 9752