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 11:51:11 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 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 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 2.36 3 2.36 23 2.36 5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.333 0.658 0.522- 76 1.58 78 1.64 43 1.65 74 1.72 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36 17 0.099 0.541 0.825- 48 1.64 16 2.34 36 2.36 20 2.41 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36 26 0.353 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38 27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 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 2.38 36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.598 0.540 0.823- 56 1.66 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.605 0.660 0.742- 75 1.60 77 1.60 56 1.63 74 1.74 43 0.350 0.593 0.522- 11 1.65 26 1.66 44 0.112 0.590 0.211- 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 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.125 0.599 0.764- 63 1.02 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 0.856 0.594 0.529- 66 0.98 5 1.66 52 0.615 0.590 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.592 0.596 0.742- 42 1.63 37 1.66 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.051 0.627 0.719- 48 1.02 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.947 0.621 0.526- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 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 0.683 0.175 0.655- 58 1.01 73 0.441 0.749 0.650- 79 0.92 74 0.469 0.686 0.629- 11 1.72 42 1.74 75 0.803 0.677 0.720- 42 1.60 76 0.341 0.679 0.385- 11 1.58 77 0.549 0.681 0.876- 42 1.60 78 0.131 0.668 0.565- 11 1.64 79 0.430 0.784 0.667- 73 0.92 80 0.571 0.727 0.514- 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) 0.848647780 0.307331460 0.062986650 0.849186020 0.385193430 0.444553970 0.098551080 0.307167480 0.192712060 0.098759650 0.383286660 0.317717380 0.857279920 0.541641670 0.436520890 0.102953410 0.537383680 0.306735880 0.847682460 0.458637160 0.066110510 0.845035300 0.229471370 0.442020200 0.099222570 0.458395960 0.192288200 0.094919540 0.228729580 0.314043500 0.333405670 0.657572000 0.522099800 0.848961860 0.307829330 0.564713750 0.849233580 0.383950820 0.939099720 0.098748780 0.308516940 0.693984480 0.099783430 0.386759070 0.812515390 0.849679490 0.537045710 0.949385210 0.099172150 0.540530390 0.825009890 0.850577100 0.464060580 0.561750610 0.845075490 0.228694860 0.942548060 0.099663700 0.464777050 0.691096110 0.095160560 0.229688880 0.815028820 0.348611200 0.307327980 0.063081190 0.349366960 0.384740240 0.443851760 0.598693070 0.307437070 0.192660040 0.599638740 0.383590450 0.317810800 0.352620950 0.539118150 0.433053840 0.606406580 0.539407900 0.310026190 0.351724330 0.458499430 0.067457380 0.344963240 0.229209530 0.441851700 0.600753770 0.459684520 0.196287540 0.595042840 0.228940720 0.314076710 0.348412430 0.307544710 0.564673630 0.349985870 0.384010930 0.939515400 0.598677150 0.308070260 0.693293520 0.599541050 0.386042400 0.812198680 0.350638170 0.536804330 0.950912110 0.598426980 0.540084160 0.823404140 0.350396440 0.463131360 0.562713530 0.345074680 0.228693330 0.942665760 0.600625430 0.464415070 0.691396050 0.595013690 0.229448450 0.814966280 0.604625840 0.659965760 0.742401350 0.350355740 0.592637010 0.521788770 0.112249030 0.589626350 0.211001390 0.334046650 0.177897070 0.540963220 0.083802330 0.177059470 0.215946350 0.362452640 0.589038290 0.046310860 0.124704740 0.599397810 0.763749550 0.333939340 0.177155530 0.041111580 0.084142710 0.178945780 0.714371710 0.856143470 0.593784300 0.529099960 0.614889000 0.590247330 0.210364680 0.833899640 0.178234080 0.541326220 0.584142780 0.177304260 0.215858100 0.862446400 0.589628440 0.043880040 0.591834450 0.595569300 0.742389140 0.834061410 0.177172880 0.041029990 0.583956270 0.178600590 0.714604890 0.012452470 0.593674290 0.150661910 0.933136890 0.174927080 0.601479640 0.182826410 0.173520640 0.155851790 0.262332650 0.593627490 0.106262000 0.050674740 0.626684430 0.719214270 0.933015130 0.173653620 0.101212940 0.183588400 0.175328330 0.654490340 0.946532230 0.621185240 0.525742590 0.513791050 0.594146670 0.150683130 0.433126000 0.174537440 0.601192640 0.683095490 0.173738760 0.155694070 0.762833980 0.593666600 0.104819900 0.432989360 0.173658320 0.101205660 0.683316790 0.175166940 0.654580670 0.440631410 0.749033590 0.649934370 0.468594400 0.686470090 0.629207190 0.802932430 0.676970000 0.720382750 0.340575700 0.679167700 0.385348040 0.549413580 0.680872380 0.876279930 0.131311880 0.667604090 0.564725460 0.429509140 0.784457930 0.666594330 0.571356990 0.727213380 0.513672570 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) 0.84864778 0.30733146 0.06298665 0.84918602 0.38519343 0.44455397 0.09855108 0.30716748 0.19271206 0.09875965 0.38328666 0.31771738 0.85727992 0.54164167 0.43652089 0.10295341 0.53738368 0.30673588 0.84768246 0.45863716 0.06611051 0.84503530 0.22947137 0.44202020 0.09922257 0.45839596 0.19228820 0.09491954 0.22872958 0.31404350 0.33340567 0.65757200 0.52209980 0.84896186 0.30782933 0.56471375 0.84923358 0.38395082 0.93909972 0.09874878 0.30851694 0.69398448 0.09978343 0.38675907 0.81251539 0.84967949 0.53704571 0.94938521 0.09917215 0.54053039 0.82500989 0.85057710 0.46406058 0.56175061 0.84507549 0.22869486 0.94254806 0.09966370 0.46477705 0.69109611 0.09516056 0.22968888 0.81502882 0.34861120 0.30732798 0.06308119 0.34936696 0.38474024 0.44385176 0.59869307 0.30743707 0.19266004 0.59963874 0.38359045 0.31781080 0.35262095 0.53911815 0.43305384 0.60640658 0.53940790 0.31002619 0.35172433 0.45849943 0.06745738 0.34496324 0.22920953 0.44185170 0.60075377 0.45968452 0.19628754 0.59504284 0.22894072 0.31407671 0.34841243 0.30754471 0.56467363 0.34998587 0.38401093 0.93951540 0.59867715 0.30807026 0.69329352 0.59954105 0.38604240 0.81219868 0.35063817 0.53680433 0.95091211 0.59842698 0.54008416 0.82340414 0.35039644 0.46313136 0.56271353 0.34507468 0.22869333 0.94266576 0.60062543 0.46441507 0.69139605 0.59501369 0.22944845 0.81496628 0.60462584 0.65996576 0.74240135 0.35035574 0.59263701 0.52178877 0.11224903 0.58962635 0.21100139 0.33404665 0.17789707 0.54096322 0.08380233 0.17705947 0.21594635 0.36245264 0.58903829 0.04631086 0.12470474 0.59939781 0.76374955 0.33393934 0.17715553 0.04111158 0.08414271 0.17894578 0.71437171 0.85614347 0.59378430 0.52909996 0.61488900 0.59024733 0.21036468 0.83389964 0.17823408 0.54132622 0.58414278 0.17730426 0.21585810 0.86244640 0.58962844 0.04388004 0.59183445 0.59556930 0.74238914 0.83406141 0.17717288 0.04102999 0.58395627 0.17860059 0.71460489 0.01245247 0.59367429 0.15066191 0.93313689 0.17492708 0.60147964 0.18282641 0.17352064 0.15585179 0.26233265 0.59362749 0.10626200 0.05067474 0.62668443 0.71921427 0.93301513 0.17365362 0.10121294 0.18358840 0.17532833 0.65449034 0.94653223 0.62118524 0.52574259 0.51379105 0.59414667 0.15068313 0.43312600 0.17453744 0.60119264 0.68309549 0.17373876 0.15569407 0.76283398 0.59366660 0.10481990 0.43298936 0.17365832 0.10120566 0.68331679 0.17516694 0.65458067 0.44063141 0.74903359 0.64993437 0.46859440 0.68647009 0.62920719 0.80293243 0.67697000 0.72038275 0.34057570 0.67916770 0.38534804 0.54941358 0.68087238 0.87627993 0.13131188 0.66760409 0.56472546 0.42950914 0.78445793 0.66659433 0.57135699 0.72721338 0.51367257 position of ions in cartesian coordinates (Angst): 6.50327280 7.78353802 0.68260270 6.50739739 9.75548585 4.81774696 0.75520678 7.77938503 2.08847070 0.75680507 9.70719461 3.44318585 6.56942175 13.71772526 4.73069038 0.78894228 13.60988656 3.32417648 6.49587546 11.61553644 0.71645679 6.47559001 5.81163781 4.79028783 0.76035248 11.60942776 2.08387722 0.72737793 5.79285109 3.40337106 2.55492099 16.65379999 5.65813128 6.50567963 7.79614718 6.11994973 6.50776185 9.72401526 10.17726783 0.75672178 7.81356173 7.52089025 0.76465040 9.79513756 8.80544054 6.51117890 13.60132706 10.28873436 0.75996610 13.68958076 8.94084668 6.51805738 11.75289106 6.08783742 6.47589799 5.79197176 10.21463839 0.76373290 11.77103652 7.48958823 0.72922489 5.81714651 8.83267923 2.67144249 7.78344989 0.68362726 2.67723395 9.74400827 4.81013692 4.58784486 7.78621272 2.08790695 4.59509163 9.71488845 3.44419827 2.70216960 13.65381409 4.69311706 4.64695426 13.66115236 3.35983443 2.69529871 11.61204826 0.73105317 2.64348780 5.80500640 4.78846175 4.60363621 11.64206209 2.12721911 4.55987279 5.79819846 3.40373097 2.66991929 7.78893883 6.11951494 2.68197672 9.72553762 10.18177266 4.58772287 7.80224902 7.51340213 4.59434302 9.77698703 8.80200827 2.68697536 13.59521382 10.30528177 4.58580579 13.67827945 8.92344475 2.68512296 11.72935745 6.09827283 2.64434178 5.79193301 10.21591393 4.60265273 11.76186895 7.49283876 4.55964941 5.81105733 8.83200147 4.63330827 16.71442483 8.04559645 2.68481107 15.00924344 5.65476057 0.86017554 14.93299487 2.28667692 2.55983288 4.50545677 5.86255907 0.64218564 4.48424355 2.34026674 2.77751083 14.91810154 0.50188283 0.95562489 15.18046882 8.27695245 2.55901056 4.48667638 0.44553688 0.64479400 4.53201661 7.74183196 6.56071302 15.03829994 5.73399383 4.71195590 14.94872193 2.27977673 6.39025633 4.51399196 5.86649299 4.47634454 4.49044315 2.33931035 6.60901301 14.93304780 0.47553940 4.53528657 15.08350721 8.04546413 6.39149599 4.48711579 0.44465267 4.47491529 4.52327426 7.74435899 0.09542452 15.03551380 1.63276229 7.15072130 4.43023821 6.51839124 1.40101706 4.39461843 1.68900637 2.01028133 15.03432854 1.15158892 0.38832560 15.87153521 7.79431204 7.14978824 4.39798631 1.09687095 1.40685627 4.44040035 7.09288198 7.25337113 15.73226163 5.69760914 3.93723220 15.04747739 1.63299226 3.31908785 4.42037011 6.51528095 5.23462905 4.40014258 1.68729712 5.84567307 15.03531904 1.13596051 3.31804076 4.39810534 1.09679205 5.23632489 4.43631296 7.09386091 3.37660256 18.97017451 7.04350775 3.59088575 17.38567879 6.81888191 6.15295150 17.14507761 7.80697516 2.60986565 17.20073700 4.17611690 4.21021120 17.24391007 9.49647343 1.00625607 16.90787470 6.12007664 3.29137149 19.86733843 7.22405607 4.37836575 18.41755150 5.56680320 -------------------------------------------------------------------------------------------------------- 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 2351 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2093193E+04 (-0.1161032E+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 = 23089.38474638 -Hartree energ DENC = -37269.00410378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97217692 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00076195 eigenvalues EBANDS = -537.24632485 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2093.19308561 eV energy without entropy = 2093.19384756 energy(sigma->0) = 2093.19333959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2233129E+04 (-0.2141677E+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 = 23089.38474638 -Hartree energ DENC = -37269.00410378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97217692 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00365263 eigenvalues EBANDS = -2770.38002936 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.93620432 eV energy without entropy = -139.93985695 energy(sigma->0) = -139.93742186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3228030E+03 (-0.3177656E+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 = 23089.38474638 -Hartree energ DENC = -37269.00410378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97217692 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03267701 eigenvalues EBANDS = -3093.14668852 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.73919312 eV energy without entropy = -462.70651611 energy(sigma->0) = -462.72830079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1301639E+02 (-0.1296699E+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 = 23089.38474638 -Hartree energ DENC = -37269.00410378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97217692 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03115203 eigenvalues EBANDS = -3106.16459875 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.75557836 eV energy without entropy = -475.72442633 energy(sigma->0) = -475.74519435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4523908E+00 (-0.4521021E+00) number of electron 325.9999689 magnetization augmentation part 12.2504094 magnetization Broyden mixing: rms(total) = 0.42914E+01 rms(broyden)= 0.42881E+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 = 23089.38474638 -Hartree energ DENC = -37269.00410378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97217692 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03117103 eigenvalues EBANDS = -3106.61697050 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.20796912 eV energy without entropy = -476.17679809 energy(sigma->0) = -476.19757877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2647907E+02 (-0.1509167E+02) number of electron 325.9999761 magnetization augmentation part 8.6756079 magnetization Broyden mixing: rms(total) = 0.33575E+01 rms(broyden)= 0.33554E+01 rms(prec ) = 0.35963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6819 0.6819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37674.08356997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.58565713 PAW double counting = 19892.82284175 -19224.06702924 entropy T*S EENTRO = -0.00347538 eigenvalues EBANDS = -2695.24994447 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.72889959 eV energy without entropy = -449.72542422 energy(sigma->0) = -449.72774113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2824030E+00 (-0.1164441E+02) number of electron 325.9999725 magnetization augmentation part 9.4251408 magnetization Broyden mixing: rms(total) = 0.18987E+01 rms(broyden)= 0.18965E+01 rms(prec ) = 0.20308E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8325 1.1952 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37695.22626685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16763987 PAW double counting = 24650.91759648 -23981.07401636 entropy T*S EENTRO = -0.01042484 eigenvalues EBANDS = -2676.05245146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.01130257 eV energy without entropy = -450.00087773 energy(sigma->0) = -450.00782763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.4300280E+01 (-0.1106426E+01) number of electron 325.9999737 magnetization augmentation part 9.1570985 magnetization Broyden mixing: rms(total) = 0.11165E+01 rms(broyden)= 0.11140E+01 rms(prec ) = 0.11641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 1.3078 0.9892 0.4577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37741.47450863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.43681681 PAW double counting = 29762.94663699 -29093.59242775 entropy T*S EENTRO = 0.00380360 eigenvalues EBANDS = -2629.29796391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71102229 eV energy without entropy = -445.71482589 energy(sigma->0) = -445.71229016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.7370344E+00 (-0.1469739E+01) number of electron 325.9999742 magnetization augmentation part 9.0968423 magnetization Broyden mixing: rms(total) = 0.65236E+00 rms(broyden)= 0.65122E+00 rms(prec ) = 0.67743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 1.7172 0.9461 0.4812 0.6178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37760.19321101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.72539270 PAW double counting = 32414.20171866 -31745.28792444 entropy T*S EENTRO = -0.02338290 eigenvalues EBANDS = -2611.66320148 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97398787 eV energy without entropy = -444.95060497 energy(sigma->0) = -444.96619357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3181478E+00 (-0.1827138E+00) number of electron 325.9999741 magnetization augmentation part 9.1957500 magnetization Broyden mixing: rms(total) = 0.36777E+00 rms(broyden)= 0.36767E+00 rms(prec ) = 0.38083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0999 2.1442 1.1253 1.1253 0.6502 0.4544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37773.77884255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.47492056 PAW double counting = 34173.80514321 -33504.58356015 entropy T*S EENTRO = -0.02446587 eigenvalues EBANDS = -2599.81565588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65584009 eV energy without entropy = -444.63137422 energy(sigma->0) = -444.64768480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.4869230E-01 (-0.1697236E+00) number of electron 325.9999738 magnetization augmentation part 9.2227274 magnetization Broyden mixing: rms(total) = 0.25124E+00 rms(broyden)= 0.25022E+00 rms(prec ) = 0.26758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 2.0435 1.2294 0.4536 0.9316 0.7930 0.7930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37793.30452247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17417853 PAW double counting = 35065.25245903 -34395.87345293 entropy T*S EENTRO = -0.01863657 eigenvalues EBANDS = -2582.20117856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70453238 eV energy without entropy = -444.68589581 energy(sigma->0) = -444.69832019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.1010868E+00 (-0.3025433E-01) number of electron 325.9999739 magnetization augmentation part 9.1875201 magnetization Broyden mixing: rms(total) = 0.92709E-01 rms(broyden)= 0.92543E-01 rms(prec ) = 0.98540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 2.1531 2.1531 0.4538 0.8904 0.8904 0.8171 0.8171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37791.22367662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24431459 PAW double counting = 34929.31137986 -34259.92466518 entropy T*S EENTRO = -0.01949985 eigenvalues EBANDS = -2584.25791894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.60344554 eV energy without entropy = -444.58394569 energy(sigma->0) = -444.59694559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2387158E-02 (-0.1137693E-01) number of electron 325.9999739 magnetization augmentation part 9.1767936 magnetization Broyden mixing: rms(total) = 0.43756E-01 rms(broyden)= 0.43290E-01 rms(prec ) = 0.47487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 2.3957 2.3957 0.4541 0.8675 0.8675 0.8726 0.8726 0.7557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37791.70454417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45738941 PAW double counting = 34828.34342295 -34158.84981514 entropy T*S EENTRO = -0.02266024 eigenvalues EBANDS = -2584.09624611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.60583270 eV energy without entropy = -444.58317246 energy(sigma->0) = -444.59827929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2151435E-02 (-0.2096531E-02) number of electron 325.9999739 magnetization augmentation part 9.1875170 magnetization Broyden mixing: rms(total) = 0.22374E-01 rms(broyden)= 0.22293E-01 rms(prec ) = 0.27032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 2.4204 2.4204 0.4543 0.9441 0.8042 0.8968 0.8968 0.8448 0.8448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37791.90506339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51848192 PAW double counting = 34714.75732690 -34045.23987399 entropy T*S EENTRO = -0.02019382 eigenvalues EBANDS = -2583.98528236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.60798414 eV energy without entropy = -444.58779032 energy(sigma->0) = -444.60125286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1221275E-02 (-0.8875924E-03) number of electron 325.9999739 magnetization augmentation part 9.1803027 magnetization Broyden mixing: rms(total) = 0.22633E-01 rms(broyden)= 0.22519E-01 rms(prec ) = 0.25963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 2.6133 2.4132 1.1410 1.1410 1.1481 0.4544 0.7642 0.7642 0.8001 0.8001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37791.74572669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56956519 PAW double counting = 34705.54154079 -34036.01621291 entropy T*S EENTRO = -0.02304406 eigenvalues EBANDS = -2584.20194832 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.60920541 eV energy without entropy = -444.58616135 energy(sigma->0) = -444.60152406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2721584E-02 (-0.1288174E-02) number of electron 325.9999739 magnetization augmentation part 9.1936676 magnetization Broyden mixing: rms(total) = 0.28887E-01 rms(broyden)= 0.28720E-01 rms(prec ) = 0.32643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 2.7946 2.3126 1.9337 0.8493 0.8493 0.9566 0.9566 0.8046 0.8046 0.4549 0.4960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37791.85431979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59744878 PAW double counting = 34673.30087318 -34003.76540680 entropy T*S EENTRO = -0.01974513 eigenvalues EBANDS = -2584.13739782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61192700 eV energy without entropy = -444.59218187 energy(sigma->0) = -444.60534529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5890383E-03 (-0.2252286E-03) number of electron 325.9999739 magnetization augmentation part 9.1890581 magnetization Broyden mixing: rms(total) = 0.12723E-01 rms(broyden)= 0.12691E-01 rms(prec ) = 0.14858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2215 2.8404 2.1938 2.1938 1.0253 1.0253 0.9130 0.9130 0.9041 0.9041 0.7487 0.4546 0.5424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37791.46449339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61525361 PAW double counting = 34669.30305473 -33999.77395752 entropy T*S EENTRO = -0.02118149 eigenvalues EBANDS = -2584.53781257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61251604 eV energy without entropy = -444.59133455 energy(sigma->0) = -444.60545554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1760787E-02 (-0.2397705E-03) number of electron 325.9999739 magnetization augmentation part 9.1847331 magnetization Broyden mixing: rms(total) = 0.82008E-02 rms(broyden)= 0.80757E-02 rms(prec ) = 0.95105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2555 3.0896 2.2664 2.2664 1.2644 1.2644 0.9356 0.9356 0.8627 0.8627 0.4545 0.7632 0.7632 0.5929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37790.90487013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61718642 PAW double counting = 34674.84207251 -34005.32347365 entropy T*S EENTRO = -0.02245314 eigenvalues EBANDS = -2585.08935942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61427682 eV energy without entropy = -444.59182368 energy(sigma->0) = -444.60679244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1901289E-02 (-0.5693347E-04) number of electron 325.9999739 magnetization augmentation part 9.1858535 magnetization Broyden mixing: rms(total) = 0.47708E-02 rms(broyden)= 0.47693E-02 rms(prec ) = 0.56388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 3.4054 2.4212 2.4212 1.2601 1.2601 0.9257 0.9257 0.4545 0.9086 0.9086 0.8977 0.8977 0.7554 0.5771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37790.43070246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61724241 PAW double counting = 34669.99422429 -34000.47513211 entropy T*S EENTRO = -0.02217767 eigenvalues EBANDS = -2585.56625316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61617811 eV energy without entropy = -444.59400044 energy(sigma->0) = -444.60878555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1254761E-02 (-0.3344492E-04) number of electron 325.9999739 magnetization augmentation part 9.1862380 magnetization Broyden mixing: rms(total) = 0.22273E-02 rms(broyden)= 0.22251E-02 rms(prec ) = 0.27856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 4.4682 2.5919 2.2744 1.8768 1.1200 1.1200 0.8946 0.8946 0.4545 0.9311 0.9311 0.8362 0.8362 0.7502 0.5800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37789.99341261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61698141 PAW double counting = 34672.46102666 -34002.93896784 entropy T*S EENTRO = -0.02211422 eigenvalues EBANDS = -2586.00756686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61743287 eV energy without entropy = -444.59531865 energy(sigma->0) = -444.61006147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.8822617E-03 (-0.1533487E-04) number of electron 325.9999739 magnetization augmentation part 9.1866663 magnetization Broyden mixing: rms(total) = 0.15825E-02 rms(broyden)= 0.15790E-02 rms(prec ) = 0.18640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 5.7957 2.7567 2.1520 2.1520 1.1979 1.1979 0.9101 0.9101 1.0123 1.0123 0.4545 0.8513 0.8513 0.8163 0.7606 0.5836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37789.56511176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61190833 PAW double counting = 34673.56689776 -34004.04367215 entropy T*S EENTRO = -0.02203993 eigenvalues EBANDS = -2586.43291798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61831513 eV energy without entropy = -444.59627521 energy(sigma->0) = -444.61096849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.3056963E-03 (-0.5209335E-05) number of electron 325.9999739 magnetization augmentation part 9.1865587 magnetization Broyden mixing: rms(total) = 0.99618E-03 rms(broyden)= 0.99520E-03 rms(prec ) = 0.11453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 6.2211 2.8628 2.1487 2.1487 1.3111 1.3111 1.0424 1.0424 0.8999 0.8999 0.4545 0.9093 0.9093 0.7965 0.7965 0.7567 0.5810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37789.35180221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60991427 PAW double counting = 34674.92921184 -34005.40612345 entropy T*S EENTRO = -0.02210875 eigenvalues EBANDS = -2586.64433312 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61862083 eV energy without entropy = -444.59651208 energy(sigma->0) = -444.61125125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.1170870E-03 (-0.9566203E-06) number of electron 325.9999739 magnetization augmentation part 9.1867552 magnetization Broyden mixing: rms(total) = 0.86634E-03 rms(broyden)= 0.86556E-03 rms(prec ) = 0.10138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 6.7099 2.9701 2.3273 2.0146 2.0146 1.1269 1.1269 1.1409 1.1409 0.9062 0.9062 0.4545 0.8685 0.8685 0.8250 0.8250 0.7499 0.5824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37789.26186286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60879738 PAW double counting = 34675.32812987 -34005.80437147 entropy T*S EENTRO = -0.02207578 eigenvalues EBANDS = -2586.73397566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61873792 eV energy without entropy = -444.59666214 energy(sigma->0) = -444.61137933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.1233606E-03 (-0.2542125E-05) number of electron 325.9999739 magnetization augmentation part 9.1865023 magnetization Broyden mixing: rms(total) = 0.67269E-03 rms(broyden)= 0.66925E-03 rms(prec ) = 0.74146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 7.0670 3.0390 2.4239 2.4239 1.5855 1.1834 1.1834 1.1231 1.1231 0.4545 0.8990 0.8990 0.9547 0.9547 0.8439 0.8439 0.8410 0.7527 0.5827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37789.15515635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60897794 PAW double counting = 34676.18929084 -34006.66450880 entropy T*S EENTRO = -0.02216383 eigenvalues EBANDS = -2586.84192166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61886128 eV energy without entropy = -444.59669745 energy(sigma->0) = -444.61147333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2810798E-04 (-0.3467887E-06) number of electron 325.9999739 magnetization augmentation part 9.1865023 magnetization Broyden mixing: rms(total) = 0.38943E-03 rms(broyden)= 0.38926E-03 rms(prec ) = 0.43593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5670 7.3870 3.2069 2.5103 2.5103 1.4700 1.4700 1.5490 1.1006 1.1006 0.9045 0.9045 0.4545 1.0188 1.0188 0.8693 0.8693 0.8315 0.8315 0.7497 0.5826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37789.11260810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60862446 PAW double counting = 34675.41506959 -34005.89041017 entropy T*S EENTRO = -0.02214010 eigenvalues EBANDS = -2586.88404566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61888939 eV energy without entropy = -444.59674928 energy(sigma->0) = -444.61150935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2602295E-04 (-0.3529290E-06) number of electron 325.9999739 magnetization augmentation part 9.1865383 magnetization Broyden mixing: rms(total) = 0.23208E-03 rms(broyden)= 0.23150E-03 rms(prec ) = 0.25818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5760 7.6773 3.5479 2.6653 2.2064 2.0624 1.0935 1.0935 1.2314 1.2314 1.1696 1.1696 0.9091 0.9091 0.4545 0.8608 0.8608 0.8858 0.8858 0.8461 0.7528 0.5826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37789.06191711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60838237 PAW double counting = 34675.07413341 -34005.54968680 entropy T*S EENTRO = -0.02212238 eigenvalues EBANDS = -2586.93432549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61891541 eV energy without entropy = -444.59679303 energy(sigma->0) = -444.61154128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1206234E-04 (-0.9717107E-07) number of electron 325.9999739 magnetization augmentation part 9.1864786 magnetization Broyden mixing: rms(total) = 0.11415E-03 rms(broyden)= 0.11386E-03 rms(prec ) = 0.13996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6080 7.8062 3.8589 2.7880 2.2686 2.2686 1.2658 1.2658 1.1772 1.1772 0.4545 1.2583 1.1481 1.1481 0.9052 0.9052 0.5826 0.8579 0.8579 0.7533 0.8497 0.8497 0.9285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37789.03591658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60840368 PAW double counting = 34675.19260210 -34005.66827466 entropy T*S EENTRO = -0.02213140 eigenvalues EBANDS = -2586.96023120 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61892747 eV energy without entropy = -444.59679607 energy(sigma->0) = -444.61155034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.9645366E-05 (-0.9495966E-07) number of electron 325.9999739 magnetization augmentation part 9.1864786 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23089.38474638 -Hartree energ DENC = -37789.00201022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60812605 PAW double counting = 34675.01512769 -34005.49071044 entropy T*S EENTRO = -0.02213422 eigenvalues EBANDS = -2586.99395656 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.61893712 eV energy without entropy = -444.59680290 energy(sigma->0) = -444.61155904 -------------------------------------------------------------------------------------------------------- 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 -89.6001 2 -89.6379 3 -89.6003 4 -89.6197 5 -89.8082 6 -89.7812 7 -89.4821 8 -89.9478 9 -89.4926 10 -89.9408 11 -91.1049 12 -89.5745 13 -89.6231 14 -89.5843 15 -89.6727 16 -89.7282 17 -89.7498 18 -89.5920 19 -89.9343 20 -89.5952 21 -89.9426 22 -89.5976 23 -89.6536 24 -89.6003 25 -89.6037 26 -89.9277 27 -89.7902 28 -89.4540 29 -89.9500 30 -89.4788 31 -89.9426 32 -89.5784 33 -89.6237 34 -89.5827 35 -89.6695 36 -89.6939 37 -89.9440 38 -89.6285 39 -89.9333 40 -89.6482 41 -89.9461 42 -91.0275 43 -76.6934 44 -76.6424 45 -76.7395 46 -76.7437 47 -76.5292 48 -76.2922 49 -76.7419 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13.60989 3.32418 0.011124 -0.035470 0.057841 6.49588 11.61554 0.71646 0.013295 -0.016667 -0.006328 6.47559 5.81164 4.79029 0.005812 0.005251 0.005075 0.76035 11.60943 2.08388 0.002755 0.012829 -0.020808 0.72738 5.79285 3.40337 0.001791 0.003298 -0.004284 2.55492 16.65380 5.65813 -0.235101 -0.622195 0.356568 6.50568 7.79615 6.11995 0.003749 -0.004512 0.006939 6.50776 9.72402 10.17727 0.001757 0.001461 -0.006804 0.75672 7.81356 7.52089 0.002858 -0.015806 -0.001543 0.76465 9.79514 8.80544 -0.005206 -0.028799 0.027516 6.51118 13.60133 10.28873 -0.015310 -0.006303 -0.068752 0.75997 13.68958 8.94085 0.039616 0.174593 -0.091788 6.51806 11.75289 6.08784 -0.006467 -0.000500 -0.007562 6.47590 5.79197 10.21464 0.004138 0.004033 0.000428 0.76373 11.77104 7.48959 -0.017641 0.101967 0.085755 0.72922 5.81715 8.83268 0.002969 0.000761 -0.006056 2.67144 7.78345 0.68363 0.003413 -0.001755 0.000803 2.67723 9.74401 4.81014 0.002388 0.023600 -0.007019 4.58784 7.78621 2.08791 0.000835 0.000884 0.004266 4.59509 9.71489 3.44420 0.005380 -0.025208 0.026540 2.70217 13.65381 4.69312 0.074100 0.012132 -0.031131 4.64695 13.66115 3.35983 -0.009485 -0.063074 0.025816 2.69530 11.61205 0.73105 -0.001265 0.018152 -0.009408 2.64349 5.80501 4.78846 0.001828 0.010703 0.009353 4.60364 11.64206 2.12722 0.009698 -0.048938 -0.068652 4.55987 5.79820 3.40373 0.003283 0.010699 -0.006232 2.66992 7.78894 6.11951 0.001530 -0.001431 -0.000837 2.68198 9.72554 10.18177 -0.002990 0.008149 0.004099 4.58772 7.80225 7.51340 0.001322 -0.000887 -0.000863 4.59434 9.77699 8.80201 0.001036 0.009704 0.005886 2.68698 13.59521 10.30528 -0.106570 -0.065371 -0.030345 4.58581 13.67828 8.92344 -0.065784 -0.137643 0.070234 2.68512 11.72936 6.09827 -0.016105 0.057142 0.004085 2.64434 5.79193 10.21591 0.001868 0.005976 0.005084 4.60265 11.76187 7.49284 0.004736 0.024706 0.041392 4.55965 5.81106 8.83200 0.003122 0.001561 -0.006352 4.63331 16.71442 8.04560 -0.065885 -0.039850 -0.227613 2.68481 15.00924 5.65476 0.033008 0.666379 -0.099872 0.86018 14.93299 2.28668 -0.023342 0.068851 -0.022390 2.55983 4.50546 5.86256 -0.002508 -0.005907 -0.006523 0.64219 4.48424 2.34027 -0.005481 -0.010127 0.005483 2.77751 14.91810 0.50188 0.017259 0.042273 0.055578 0.95562 15.18047 8.27695 -0.529834 1.267825 -0.827837 2.55901 4.48668 0.44554 -0.004251 -0.011836 -0.005323 0.64479 4.53202 7.74183 -0.003928 -0.015236 0.003634 6.56071 15.03830 5.73399 0.020241 0.091997 0.030641 4.71196 14.94872 2.27978 -0.046674 0.062781 0.012879 6.39026 4.51399 5.86649 -0.003961 -0.008390 -0.005880 4.47634 4.49044 2.33931 -0.004582 -0.006648 0.007171 6.60901 14.93305 0.47554 -0.080231 0.056470 0.101783 4.53529 15.08351 8.04546 0.042003 0.409244 -0.008434 6.39150 4.48712 0.44465 -0.005630 -0.009183 -0.005894 4.47492 4.52327 7.74436 -0.004084 -0.012784 0.005218 0.09542 15.03551 1.63276 0.009053 -0.027519 0.007523 7.15072 4.43024 6.51839 0.006609 0.007497 0.002983 1.40102 4.39462 1.68901 0.006289 0.006339 -0.004746 2.01028 15.03433 1.15159 0.037900 -0.023714 -0.052127 0.38833 15.87154 7.79431 0.688757 -1.492620 0.994964 7.14979 4.39799 1.09687 0.005988 0.004983 0.002294 1.40686 4.44040 7.09288 0.004552 0.005140 -0.003609 7.25337 15.73226 5.69761 -0.129050 -0.079449 -0.134206 3.93723 15.04748 1.63299 0.015261 -0.040097 0.049409 3.31909 4.42037 6.51528 0.007795 0.009065 0.001149 5.23463 4.40014 1.68730 0.005447 0.008382 -0.001900 5.84567 15.03532 1.13596 0.052206 0.007380 -0.049265 3.31804 4.39811 1.09679 0.004248 0.007020 0.003678 5.23632 4.43631 7.09386 0.006471 0.004066 -0.003860 3.37660 18.97017 7.04351 0.027447 -1.688834 -0.281204 3.59089 17.38568 6.81888 0.350523 -0.380118 -0.667547 6.15295 17.14508 7.80698 -0.079250 0.028500 0.043808 2.60987 17.20074 4.17612 -0.061959 -0.075008 -0.162867 4.21021 17.24391 9.49647 0.073585 -0.048978 -0.411413 1.00626 16.90787 6.12008 0.247474 0.108159 -0.157752 3.29137 19.86734 7.22406 -0.538516 2.889744 0.952689 4.37837 18.41755 5.56680 0.272240 -1.090311 0.529206 ----------------------------------------------------------------------------------- total drift: 0.061303 0.001680 0.038150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.6189371168 eV energy without entropy= -444.5968028958 energy(sigma->0) = -444.61155904 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.924 0.163 1.790 6 0.708 0.932 0.152 1.793 7 0.725 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.623 0.930 0.464 2.017 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.723 0.921 0.060 1.705 16 0.710 0.931 0.152 1.793 17 0.704 0.917 0.171 1.792 18 0.725 0.922 0.056 1.703 19 0.706 0.918 0.149 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.705 0.916 0.161 1.782 27 0.709 0.924 0.152 1.784 28 0.725 0.941 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.725 0.939 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.929 0.152 1.791 37 0.705 0.915 0.162 1.781 38 0.724 0.923 0.056 1.703 39 0.706 0.918 0.149 1.772 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.148 1.770 42 0.621 0.936 0.472 2.029 43 1.238 2.959 0.005 4.203 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.236 2.941 0.008 4.185 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.942 0.010 4.196 52 1.246 2.936 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.237 2.966 0.005 4.208 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 0.143 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 0.134 0.005 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.135 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.152 0.009 0.001 0.162 74 1.007 2.040 0.008 3.055 75 1.473 3.751 0.005 5.230 76 1.476 3.749 0.006 5.231 77 1.476 3.742 0.006 5.223 78 1.472 3.752 0.005 5.229 79 1.470 3.778 0.009 5.257 80 1.500 3.585 0.002 5.087 -------------------------------------------------- tot 61.81 110.35 4.98 177.13 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): 785.474 User time (sec): 783.722 System time (sec): 1.752 Elapsed time (sec): 785.554 Maximum memory used (kb): 1590148. Average memory used (kb): N/A Minor page faults: 176078 Major page faults: 0 Voluntary context switches: 8140