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 09:55:20 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.347 0.657 0.524- 78 1.61 76 1.63 43 1.64 74 1.69 12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.37 17 0.098 0.540 0.824- 48 1.66 16 2.34 36 2.36 20 2.38 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.38 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.354 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37 31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.598 0.539 0.824- 56 1.65 36 2.35 16 2.37 40 2.38 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.601 0.659 0.740- 77 1.60 75 1.62 56 1.64 74 1.69 43 0.357 0.593 0.520- 11 1.64 26 1.66 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.333 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.116 0.596 0.748- 63 1.01 17 1.66 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.847 0.595 0.520- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.592 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.025 0.625 0.733- 48 1.01 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.521- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.457 0.727 0.641- 74 1.03 74 0.468 0.687 0.634- 73 1.03 11 1.69 42 1.69 75 0.806 0.673 0.721- 42 1.62 76 0.377 0.681 0.386- 11 1.63 77 0.559 0.681 0.875- 42 1.60 78 0.143 0.669 0.544- 11 1.61 79 0.425 0.793 0.666- 80 1.71 80 0.572 0.779 0.552- 79 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) 0.848033470 0.306844130 0.063246130 0.848372590 0.385077710 0.444652180 0.097865050 0.306826560 0.193131500 0.098262880 0.383009690 0.317993500 0.854710650 0.540831880 0.435130330 0.103290600 0.537157590 0.307986020 0.848843220 0.458081650 0.065328780 0.844365240 0.229007720 0.442046670 0.099050950 0.458185160 0.192982300 0.094385170 0.228354940 0.314163520 0.346985040 0.657339130 0.524077290 0.848001180 0.307457470 0.564291660 0.849137620 0.383269990 0.938982580 0.098004070 0.307701270 0.693410770 0.099154520 0.385729070 0.812131320 0.850122260 0.536684280 0.949373270 0.098240160 0.539758200 0.823854700 0.849955560 0.463946160 0.562440320 0.844378790 0.228265010 0.942786910 0.099087120 0.464320480 0.692657040 0.094386900 0.229094740 0.814997370 0.347832300 0.306811620 0.063291770 0.348704550 0.384746330 0.444247620 0.597955520 0.306783890 0.192922600 0.598773310 0.382978670 0.317694060 0.354467630 0.538808140 0.433159040 0.605497710 0.537682270 0.308155550 0.349438140 0.457971120 0.066003510 0.344485580 0.228866910 0.441993350 0.599857790 0.458463250 0.193699740 0.594448160 0.228297350 0.313948190 0.347960250 0.307268430 0.564314320 0.348862190 0.383259860 0.939205650 0.597999540 0.307576380 0.693339470 0.599020580 0.385416260 0.812458610 0.348371520 0.536548110 0.950467060 0.597623930 0.539331090 0.823616330 0.349507420 0.463179260 0.563155110 0.344268360 0.228243010 0.942858190 0.599858700 0.463764000 0.692378640 0.594315900 0.229031030 0.815055220 0.601408990 0.659143120 0.740159940 0.356767130 0.592685660 0.520266500 0.111836900 0.589521460 0.212248880 0.333475450 0.177683200 0.541429370 0.083330670 0.176700180 0.216045710 0.360984880 0.588739020 0.046134490 0.115993580 0.596174140 0.747788670 0.333343020 0.176636680 0.041102820 0.083556650 0.178168020 0.714838690 0.846515750 0.595225450 0.520357010 0.614464740 0.589046500 0.209751020 0.833455230 0.177905850 0.541697900 0.583568970 0.176619830 0.215874960 0.862050410 0.589245370 0.044274070 0.592061600 0.594513940 0.742681150 0.833571410 0.176671810 0.041074170 0.583438600 0.178095690 0.714938850 0.011935410 0.593280480 0.152032740 0.932719120 0.174635290 0.601897530 0.182320900 0.173197460 0.155874550 0.261431090 0.593299770 0.106298490 0.024705820 0.624522260 0.733231060 0.932431350 0.173285970 0.101418790 0.182902830 0.174752390 0.654778940 0.941907640 0.621058380 0.521349550 0.512809740 0.593223950 0.150974490 0.432613120 0.174401370 0.601694290 0.682464140 0.173173890 0.155582660 0.762266100 0.593235760 0.104814370 0.432372900 0.173174340 0.101262320 0.682760760 0.174773360 0.654810310 0.456694750 0.727370400 0.640649300 0.468197970 0.686790980 0.634253870 0.805746750 0.673226420 0.721319020 0.376581970 0.680725740 0.385650870 0.559026490 0.680872840 0.875435220 0.143078610 0.669325270 0.544311310 0.425304300 0.792855520 0.666069020 0.572064800 0.778506730 0.552250210 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) 0.84803347 0.30684413 0.06324613 0.84837259 0.38507771 0.44465218 0.09786505 0.30682656 0.19313150 0.09826288 0.38300969 0.31799350 0.85471065 0.54083188 0.43513033 0.10329060 0.53715759 0.30798602 0.84884322 0.45808165 0.06532878 0.84436524 0.22900772 0.44204667 0.09905095 0.45818516 0.19298230 0.09438517 0.22835494 0.31416352 0.34698504 0.65733913 0.52407729 0.84800118 0.30745747 0.56429166 0.84913762 0.38326999 0.93898258 0.09800407 0.30770127 0.69341077 0.09915452 0.38572907 0.81213132 0.85012226 0.53668428 0.94937327 0.09824016 0.53975820 0.82385470 0.84995556 0.46394616 0.56244032 0.84437879 0.22826501 0.94278691 0.09908712 0.46432048 0.69265704 0.09438690 0.22909474 0.81499737 0.34783230 0.30681162 0.06329177 0.34870455 0.38474633 0.44424762 0.59795552 0.30678389 0.19292260 0.59877331 0.38297867 0.31769406 0.35446763 0.53880814 0.43315904 0.60549771 0.53768227 0.30815555 0.34943814 0.45797112 0.06600351 0.34448558 0.22886691 0.44199335 0.59985779 0.45846325 0.19369974 0.59444816 0.22829735 0.31394819 0.34796025 0.30726843 0.56431432 0.34886219 0.38325986 0.93920565 0.59799954 0.30757638 0.69333947 0.59902058 0.38541626 0.81245861 0.34837152 0.53654811 0.95046706 0.59762393 0.53933109 0.82361633 0.34950742 0.46317926 0.56315511 0.34426836 0.22824301 0.94285819 0.59985870 0.46376400 0.69237864 0.59431590 0.22903103 0.81505522 0.60140899 0.65914312 0.74015994 0.35676713 0.59268566 0.52026650 0.11183690 0.58952146 0.21224888 0.33347545 0.17768320 0.54142937 0.08333067 0.17670018 0.21604571 0.36098488 0.58873902 0.04613449 0.11599358 0.59617414 0.74778867 0.33334302 0.17663668 0.04110282 0.08355665 0.17816802 0.71483869 0.84651575 0.59522545 0.52035701 0.61446474 0.58904650 0.20975102 0.83345523 0.17790585 0.54169790 0.58356897 0.17661983 0.21587496 0.86205041 0.58924537 0.04427407 0.59206160 0.59451394 0.74268115 0.83357141 0.17667181 0.04107417 0.58343860 0.17809569 0.71493885 0.01193541 0.59328048 0.15203274 0.93271912 0.17463529 0.60189753 0.18232090 0.17319746 0.15587455 0.26143109 0.59329977 0.10629849 0.02470582 0.62452226 0.73323106 0.93243135 0.17328597 0.10141879 0.18290283 0.17475239 0.65477894 0.94190764 0.62105838 0.52134955 0.51280974 0.59322395 0.15097449 0.43261312 0.17440137 0.60169429 0.68246414 0.17317389 0.15558266 0.76226610 0.59323576 0.10481437 0.43237290 0.17317434 0.10126232 0.68276076 0.17477336 0.65481031 0.45669475 0.72737040 0.64064930 0.46819797 0.68679098 0.63425387 0.80574675 0.67322642 0.72131902 0.37658197 0.68072574 0.38565087 0.55902649 0.68087284 0.87543522 0.14307861 0.66932527 0.54431131 0.42530430 0.79285552 0.66606902 0.57206480 0.77850673 0.55225021 position of ions in cartesian coordinates (Angst): 6.49856528 7.77119581 0.68541475 6.50116399 9.75255510 4.81881128 0.74994966 7.77075082 2.09301628 0.75299828 9.70018001 3.44617824 6.54973318 13.69721636 4.71562052 0.79152620 13.60416056 3.33772458 6.50477048 11.60146748 0.70798497 6.47045527 5.79989532 4.79057469 0.75903733 11.60408900 2.09139936 0.72328300 5.78336288 3.40467175 2.65898106 16.64790227 5.67956185 6.49831784 7.78672938 6.11537544 6.50702650 9.70677242 10.17599835 0.75101499 7.79290390 7.51467280 0.75983100 9.76905157 8.80127827 6.51457189 13.59217341 10.28860496 0.75282417 13.67002412 8.92832759 6.51329445 11.74999324 6.09531198 6.47055911 5.78108530 10.21722687 0.75931451 11.75947334 7.50650443 0.72329625 5.80209920 8.83233840 2.66547370 7.77037245 0.68590937 2.67215784 9.74416250 4.81442696 4.58219295 7.76967015 2.09075238 4.58845975 9.69939439 3.44293313 2.71632090 13.64596272 4.69425714 4.63998950 13.61744871 3.33956182 2.67777941 11.59866818 0.71529720 2.63982745 5.79632914 4.78999685 4.59677023 11.61113196 2.09917444 4.55531569 5.78190435 3.40233816 2.66645419 7.78194171 6.11562101 2.67336585 9.70651587 10.17841582 4.58253027 7.78974092 7.51390010 4.59035461 9.76112928 8.80482520 2.66960579 13.58872474 10.30045865 4.57965194 13.65920705 8.92574431 2.67831031 11.73057057 6.10305835 2.63816287 5.78052812 10.21799935 4.59677720 11.74537982 7.50348734 4.55430217 5.80048567 8.83296533 4.60865723 16.69359049 8.02130571 2.73394219 15.01047556 5.63826333 0.85701735 14.93033840 2.30019630 2.55545572 4.50004026 5.86761085 0.63857126 4.47514410 2.34134353 2.76626323 14.91052217 0.49997146 0.88887040 15.09882550 8.10398024 2.55444090 4.47353589 0.44544195 0.64030296 4.51231891 7.74689274 6.48693484 15.07479879 5.63924421 4.70870475 14.91830947 2.27312634 6.38685077 4.50567914 5.87052098 4.47194737 4.47310914 2.33949307 6.60597850 14.92334609 0.47980961 4.53702725 15.05677895 8.04862872 6.38774107 4.47442559 0.44513146 4.47094834 4.51048706 7.74797820 0.09146224 15.02554009 1.64761833 7.14751989 4.42284828 6.52292003 1.39714329 4.38643351 1.68925303 2.00337259 15.02602863 1.15198437 0.18932317 15.81677566 7.94621564 7.14531468 4.38867513 1.09910180 1.40160268 4.42581398 7.09600962 7.21793244 15.72904874 5.65000062 3.92971232 15.02410840 1.63614980 3.31515760 4.41692398 6.52071746 5.22979095 4.38583657 1.68608974 5.84132135 15.02440750 1.13590058 3.31331677 4.38584797 1.09740609 5.23206398 4.42634507 7.09634958 3.49969754 18.42152822 6.94288303 3.58784786 17.39380572 6.87357410 6.17451792 17.05026696 7.81712176 2.88578529 17.24019624 4.17939875 4.28387590 17.24392172 9.48731909 1.09642570 16.95146565 5.89884319 3.25914938 20.08001747 7.21836315 4.38378977 19.71661715 5.98487911 -------------------------------------------------------------------------------------------------------- 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 810239. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9224. 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 2366 Maximum index for augmentation-charges 4213 (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) : 0.2087351E+04 (-0.1160533E+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 = 22000.36439001 -Hartree energ DENC = -36187.69523989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58257109 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01435900 eigenvalues EBANDS = -535.00241625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2087.35101684 eV energy without entropy = 2087.33665784 energy(sigma->0) = 2087.34623050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2228637E+04 (-0.2140702E+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 = 22000.36439001 -Hartree energ DENC = -36187.69523989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58257109 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00665544 eigenvalues EBANDS = -2763.63147307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.28574353 eV energy without entropy = -141.29239897 energy(sigma->0) = -141.28796201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3215825E+03 (-0.3163209E+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 = 22000.36439001 -Hartree energ DENC = -36187.69523989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58257109 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03019175 eigenvalues EBANDS = -3085.17707695 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.86819460 eV energy without entropy = -462.83800286 energy(sigma->0) = -462.85813069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1329632E+02 (-0.1324399E+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 = 22000.36439001 -Hartree energ DENC = -36187.69523989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58257109 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03082885 eigenvalues EBANDS = -3098.47276213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.16451688 eV energy without entropy = -476.13368803 energy(sigma->0) = -476.15424060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4631870E+00 (-0.4628690E+00) number of electron 325.9999722 magnetization augmentation part 12.3349013 magnetization Broyden mixing: rms(total) = 0.43190E+01 rms(broyden)= 0.43160E+01 rms(prec ) = 0.45239E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36187.69523989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58257109 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03079685 eigenvalues EBANDS = -3098.93598109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.62770385 eV energy without entropy = -476.59690699 energy(sigma->0) = -476.61743823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2178969E+02 (-0.1489866E+02) number of electron 325.9999715 magnetization augmentation part 7.8823545 magnetization Broyden mixing: rms(total) = 0.40688E+01 rms(broyden)= 0.40670E+01 rms(prec ) = 0.44667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5432 0.5432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36573.82793691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80002460 PAW double counting = 19921.46190279 -19253.02773474 entropy T*S EENTRO = 0.01803440 eigenvalues EBANDS = -2711.50856343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.83800906 eV energy without entropy = -454.85604346 energy(sigma->0) = -454.84402053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.1908252E+01 (-0.4214259E+01) number of electron 325.9999765 magnetization augmentation part 9.6046901 magnetization Broyden mixing: rms(total) = 0.21913E+01 rms(broyden)= 0.21889E+01 rms(prec ) = 0.23315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 1.1575 0.3648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36613.11481611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.23149822 PAW double counting = 23554.26701724 -22883.81541086 entropy T*S EENTRO = -0.02134378 eigenvalues EBANDS = -2670.72296630 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.92975737 eV energy without entropy = -452.90841360 energy(sigma->0) = -452.92264278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.6926413E+01 (-0.9408850E+00) number of electron 325.9999760 magnetization augmentation part 9.6539647 magnetization Broyden mixing: rms(total) = 0.13179E+01 rms(broyden)= 0.13178E+01 rms(prec ) = 0.14596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1191 0.4069 0.9454 2.0048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36658.29536929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.04694211 PAW double counting = 29014.25026743 -28344.74289263 entropy T*S EENTRO = -0.01854837 eigenvalues EBANDS = -2622.49000780 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00334433 eV energy without entropy = -445.98479596 energy(sigma->0) = -445.99716154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1836543E+01 (-0.2856927E+01) number of electron 325.9999736 magnetization augmentation part 8.2529697 magnetization Broyden mixing: rms(total) = 0.18783E+01 rms(broyden)= 0.18727E+01 rms(prec ) = 0.20900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 1.9259 0.9929 0.3581 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36682.78654620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62351535 PAW double counting = 34839.38591428 -34171.13612370 entropy T*S EENTRO = -0.09582070 eigenvalues EBANDS = -2605.07709053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.83988729 eV energy without entropy = -447.74406659 energy(sigma->0) = -447.80794706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.2054228E+01 (-0.1433800E+01) number of electron 325.9999749 magnetization augmentation part 8.8351169 magnetization Broyden mixing: rms(total) = 0.10322E+01 rms(broyden)= 0.10290E+01 rms(prec ) = 0.10750E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7718 1.9421 0.9806 0.3861 0.2750 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36688.11757072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.90652560 PAW double counting = 34627.49286102 -33958.70737673 entropy T*S EENTRO = 0.00655454 eigenvalues EBANDS = -2597.61291763 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78565971 eV energy without entropy = -445.79221425 energy(sigma->0) = -445.78784456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1252577E+00 (-0.2374030E-01) number of electron 325.9999748 magnetization augmentation part 8.8913384 magnetization Broyden mixing: rms(total) = 0.97506E+00 rms(broyden)= 0.97492E+00 rms(prec ) = 0.10168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7838 1.9333 0.9452 0.5283 0.5283 0.3840 0.3840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36687.45034725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.05503561 PAW double counting = 34646.96083618 -33978.14503400 entropy T*S EENTRO = 0.02420802 eigenvalues EBANDS = -2598.35136478 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66040200 eV energy without entropy = -445.68461002 energy(sigma->0) = -445.66847134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.5156900E-01 (-0.3248864E-02) number of electron 325.9999749 magnetization augmentation part 8.8579728 magnetization Broyden mixing: rms(total) = 0.93346E+00 rms(broyden)= 0.93345E+00 rms(prec ) = 0.97859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1970 2.3946 2.3946 1.0677 1.0677 0.5033 0.5033 0.4481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36687.92766718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30415071 PAW double counting = 34526.08513120 -33857.29869643 entropy T*S EENTRO = 0.02937737 eigenvalues EBANDS = -2598.04739289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60883300 eV energy without entropy = -445.63821037 energy(sigma->0) = -445.61862546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5229561E+01 (-0.3821613E+01) number of electron 325.9999715 magnetization augmentation part 7.5054565 magnetization Broyden mixing: rms(total) = 0.28856E+01 rms(broyden)= 0.28818E+01 rms(prec ) = 0.33592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 2.1656 2.1656 1.0438 1.0438 0.5111 0.5111 0.4259 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36666.93423558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35066750 PAW double counting = 33306.66333405 -32637.79927347 entropy T*S EENTRO = 0.02035409 eigenvalues EBANDS = -2626.38550431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.83839351 eV energy without entropy = -450.85874760 energy(sigma->0) = -450.84517820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.6090098E+01 (-0.6443952E+00) number of electron 325.9999745 magnetization augmentation part 8.8077676 magnetization Broyden mixing: rms(total) = 0.52190E+00 rms(broyden)= 0.50787E+00 rms(prec ) = 0.56927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 2.4758 2.4758 0.9062 0.9062 0.5209 0.5209 0.4458 0.3633 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36675.34272285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16334838 PAW double counting = 33404.99770778 -32735.68316946 entropy T*S EENTRO = 0.01349923 eigenvalues EBANDS = -2611.14322302 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74829572 eV energy without entropy = -444.76179495 energy(sigma->0) = -444.75279546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2590220E+00 (-0.2187063E-01) number of electron 325.9999748 magnetization augmentation part 8.8636780 magnetization Broyden mixing: rms(total) = 0.48954E+00 rms(broyden)= 0.48871E+00 rms(prec ) = 0.54559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9326 2.0760 2.0760 1.0924 0.8603 0.8603 0.6865 0.4540 0.4540 0.3834 0.3834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36673.76484404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44009628 PAW double counting = 33557.49463115 -32888.12480546 entropy T*S EENTRO = 0.03162901 eigenvalues EBANDS = -2613.33028886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00731771 eV energy without entropy = -445.03894672 energy(sigma->0) = -445.01786072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.3599733E+00 (-0.4810108E-02) number of electron 325.9999747 magnetization augmentation part 8.8962724 magnetization Broyden mixing: rms(total) = 0.35183E+00 rms(broyden)= 0.35175E+00 rms(prec ) = 0.40727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 2.3981 1.2047 1.2047 1.3766 1.3766 1.2636 0.4996 0.4996 0.4721 0.3546 0.3546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36681.06104016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25205152 PAW double counting = 34016.79009162 -33347.39023635 entropy T*S EENTRO = 0.02290689 eigenvalues EBANDS = -2605.50738217 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.64734444 eV energy without entropy = -444.67025133 energy(sigma->0) = -444.65498007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2970243E+00 (-0.2366600E-02) number of electron 325.9999748 magnetization augmentation part 8.9328876 magnetization Broyden mixing: rms(total) = 0.30771E+00 rms(broyden)= 0.30768E+00 rms(prec ) = 0.36188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 2.5601 1.3651 1.3651 1.4118 1.4118 1.0976 0.5359 0.5359 0.5203 0.5203 0.3581 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36686.20891781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11073008 PAW double counting = 34266.45816309 -33596.98900056 entropy T*S EENTRO = 0.00180313 eigenvalues EBANDS = -2599.96936227 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35032012 eV energy without entropy = -444.35212325 energy(sigma->0) = -444.35092117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.9565630E-01 (-0.5507680E-02) number of electron 325.9999750 magnetization augmentation part 9.0741506 magnetization Broyden mixing: rms(total) = 0.23759E+00 rms(broyden)= 0.23630E+00 rms(prec ) = 0.25000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 2.5070 1.6191 1.6191 1.1986 0.9460 0.9460 0.7789 0.7789 0.5118 0.5118 0.5022 0.3573 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36690.62781232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11807287 PAW double counting = 34387.66310335 -33718.15308422 entropy T*S EENTRO = -0.02231968 eigenvalues EBANDS = -2595.47888803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25466382 eV energy without entropy = -444.23234414 energy(sigma->0) = -444.24722393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.8046910E-02 (-0.2089081E-02) number of electron 325.9999748 magnetization augmentation part 8.9891281 magnetization Broyden mixing: rms(total) = 0.25743E+00 rms(broyden)= 0.25699E+00 rms(prec ) = 0.30551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 2.5387 1.9474 1.9474 1.1864 0.9454 0.9454 0.9343 0.9343 0.5063 0.5063 0.4801 0.3574 0.3574 0.3422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36691.08065912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13651031 PAW double counting = 34519.03531744 -33849.53414998 entropy T*S EENTRO = -0.00910368 eigenvalues EBANDS = -2595.05688991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26271073 eV energy without entropy = -444.25360705 energy(sigma->0) = -444.25967617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.8296399E-01 (-0.1530072E-01) number of electron 325.9999750 magnetization augmentation part 9.1019025 magnetization Broyden mixing: rms(total) = 0.13355E+00 rms(broyden)= 0.13188E+00 rms(prec ) = 0.14191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 2.4266 2.4266 2.5499 1.0409 1.0409 1.3469 0.8838 0.8838 0.9205 0.5113 0.5113 0.4869 0.3575 0.3575 0.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36696.08626413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06784315 PAW double counting = 34704.43697185 -34034.90263633 entropy T*S EENTRO = -0.01956617 eigenvalues EBANDS = -2589.92235933 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17974674 eV energy without entropy = -444.16018058 energy(sigma->0) = -444.17322469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2670482E-01 (-0.1714738E-02) number of electron 325.9999751 magnetization augmentation part 9.1603141 magnetization Broyden mixing: rms(total) = 0.12419E+00 rms(broyden)= 0.12319E+00 rms(prec ) = 0.12611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0514 2.4992 2.4992 2.5263 1.3836 1.0486 1.0486 0.8189 0.8189 0.8228 0.8228 0.5053 0.5053 0.4795 0.3571 0.3571 0.3293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36700.21694266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02216886 PAW double counting = 34814.93147523 -34145.36099573 entropy T*S EENTRO = -0.02911059 eigenvalues EBANDS = -2585.74590125 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15304192 eV energy without entropy = -444.12393133 energy(sigma->0) = -444.14333839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1328564E-01 (-0.7016149E-03) number of electron 325.9999751 magnetization augmentation part 9.1504316 magnetization Broyden mixing: rms(total) = 0.79851E-01 rms(broyden)= 0.79840E-01 rms(prec ) = 0.81838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 2.6482 2.6482 2.5089 1.3990 1.0872 1.0872 0.9267 0.9267 0.8790 0.8790 0.5099 0.5099 0.5001 0.3575 0.3575 0.4192 0.3201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36701.08578608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03382803 PAW double counting = 34824.22697799 -34154.65413674 entropy T*S EENTRO = -0.02256816 eigenvalues EBANDS = -2584.88433554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13975628 eV energy without entropy = -444.11718812 energy(sigma->0) = -444.13223356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1900123E-02 (-0.1754352E-03) number of electron 325.9999751 magnetization augmentation part 9.1397610 magnetization Broyden mixing: rms(total) = 0.48904E-01 rms(broyden)= 0.48864E-01 rms(prec ) = 0.51632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0845 2.7014 2.7014 2.4824 1.8931 1.0628 1.0628 0.9939 0.9939 0.9106 0.9106 0.6422 0.6422 0.5048 0.5048 0.4765 0.3571 0.3571 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36702.75843640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04404289 PAW double counting = 34833.47778893 -34163.90505031 entropy T*S EENTRO = -0.02039647 eigenvalues EBANDS = -2583.22586926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14165640 eV energy without entropy = -444.12125993 energy(sigma->0) = -444.13485758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2929799E-02 (-0.1523387E-03) number of electron 325.9999751 magnetization augmentation part 9.1334806 magnetization Broyden mixing: rms(total) = 0.31574E-01 rms(broyden)= 0.31554E-01 rms(prec ) = 0.35377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1185 2.6993 2.6993 2.3913 2.3913 1.1901 1.1901 1.0675 1.0675 0.9386 0.9386 0.7222 0.7222 0.7113 0.5062 0.5062 0.4732 0.3572 0.3572 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36704.69848702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06208031 PAW double counting = 34818.99729099 -34149.41902491 entropy T*S EENTRO = -0.01993346 eigenvalues EBANDS = -2581.31277633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14458620 eV energy without entropy = -444.12465274 energy(sigma->0) = -444.13794171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1129369E-02 (-0.8782252E-04) number of electron 325.9999751 magnetization augmentation part 9.1328761 magnetization Broyden mixing: rms(total) = 0.26521E-01 rms(broyden)= 0.26519E-01 rms(prec ) = 0.30437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 2.7705 2.7705 2.5212 2.5212 1.3023 1.3023 1.0682 1.0682 1.0181 1.0181 0.7181 0.7181 0.7216 0.7216 0.5054 0.5054 0.4747 0.3572 0.3572 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36705.35549648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07284503 PAW double counting = 34776.55324363 -34106.97282158 entropy T*S EENTRO = -0.02034165 eigenvalues EBANDS = -2580.66940874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14571557 eV energy without entropy = -444.12537392 energy(sigma->0) = -444.13893502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.7083700E-03 (-0.3610310E-04) number of electron 325.9999751 magnetization augmentation part 9.1296458 magnetization Broyden mixing: rms(total) = 0.24517E-01 rms(broyden)= 0.24516E-01 rms(prec ) = 0.28802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 2.8216 2.8216 2.9653 2.4552 1.4505 1.4505 1.0642 1.0642 1.0287 1.0287 0.8766 0.8766 0.7291 0.7291 0.6782 0.5058 0.5058 0.4741 0.3572 0.3572 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36706.18449268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08194091 PAW double counting = 34753.03613233 -34083.45972772 entropy T*S EENTRO = -0.02030717 eigenvalues EBANDS = -2579.84623382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14642394 eV energy without entropy = -444.12611677 energy(sigma->0) = -444.13965488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2862678E-03 (-0.1784433E-04) number of electron 325.9999751 magnetization augmentation part 9.1284064 magnetization Broyden mixing: rms(total) = 0.22440E-01 rms(broyden)= 0.22439E-01 rms(prec ) = 0.26642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 3.1952 2.7941 2.7941 2.5523 1.9216 1.2649 1.0882 1.0882 1.0938 1.0938 0.9037 0.9037 0.7171 0.7171 0.6814 0.6814 0.5056 0.5056 0.4743 0.3572 0.3572 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36706.80954580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08830181 PAW double counting = 34742.38727567 -34072.81287107 entropy T*S EENTRO = -0.02042546 eigenvalues EBANDS = -2579.22570957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14671021 eV energy without entropy = -444.12628475 energy(sigma->0) = -444.13990172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) : 0.2383279E-03 (-0.6082434E-05) number of electron 325.9999751 magnetization augmentation part 9.1342223 magnetization Broyden mixing: rms(total) = 0.14120E-01 rms(broyden)= 0.14062E-01 rms(prec ) = 0.16279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 3.2802 2.7114 2.7114 2.6173 2.3725 1.2920 1.2920 1.0625 1.0625 0.9709 0.9709 1.0518 0.7617 0.7617 0.7757 0.7757 0.7760 0.5057 0.5057 0.4743 0.3572 0.3572 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36707.40502354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08395649 PAW double counting = 34741.93087919 -34072.35618488 entropy T*S EENTRO = -0.02157913 eigenvalues EBANDS = -2578.62478423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14647188 eV energy without entropy = -444.12489275 energy(sigma->0) = -444.13927884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.1002189E-04 (-0.1235378E-04) number of electron 325.9999751 magnetization augmentation part 9.1330148 magnetization Broyden mixing: rms(total) = 0.13567E-01 rms(broyden)= 0.13566E-01 rms(prec ) = 0.16068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 3.3721 2.6522 2.6522 2.8066 2.3594 1.3878 1.3878 1.0664 1.0664 1.2624 1.0537 1.0537 0.9004 0.9004 0.7237 0.7237 0.6303 0.6303 0.5057 0.5057 0.4743 0.3572 0.3572 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36707.86831603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08384834 PAW double counting = 34743.41948166 -34073.84621375 entropy T*S EENTRO = -0.02124286 eigenvalues EBANDS = -2578.16028344 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14646186 eV energy without entropy = -444.12521900 energy(sigma->0) = -444.13938091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3644796E-05 (-0.3555711E-05) number of electron 325.9999751 magnetization augmentation part 9.1330148 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22000.36439001 -Hartree energ DENC = -36708.14624507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08217814 PAW double counting = 34743.15863778 -34073.58471193 entropy T*S EENTRO = -0.02135480 eigenvalues EBANDS = -2577.88122654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14645821 eV energy without entropy = -444.12510341 energy(sigma->0) = -444.13933994 -------------------------------------------------------------------------------------------------------- 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 -89.6899 2 -89.7336 3 -89.6904 4 -89.7013 5 -89.8256 6 -89.8343 7 -89.5547 8 -90.0327 9 -89.5648 10 -90.0250 11 -90.5060 12 -89.6636 13 -89.7051 14 -89.6666 15 -89.7440 16 -89.7986 17 -89.7935 18 -89.6778 19 -90.0222 20 -89.6771 21 -90.0302 22 -89.6880 23 -89.7419 24 -89.6899 25 -89.6958 26 -89.9626 27 -89.8144 28 -89.5341 29 -90.0348 30 -89.5476 31 -90.0266 32 -89.6667 33 -89.7038 34 -89.6692 35 -89.7501 36 -89.7670 37 -89.9508 38 -89.7076 39 -90.0212 40 -89.7086 41 -90.0321 42 -90.4725 43 -76.5756 44 -76.6523 45 -76.8194 46 -76.8235 47 -76.5689 48 -76.2650 49 -76.8220 50 -76.8193 51 -76.3671 52 -76.6176 53 -76.8170 54 -76.8210 55 -76.5982 56 -76.5469 57 -76.8228 58 -76.8173 59 -39.8526 60 -40.1238 61 -40.1575 62 -39.7772 63 -39.8328 64 -40.1540 65 -40.1280 66 -40.2139 67 -39.7713 68 -40.1306 69 -40.1528 70 -39.7558 71 -40.1559 72 -40.1240 73 -38.4353 74 -68.3127 75 -80.7714 76 -80.3008 77 -80.4715 78 -80.8568 79 -79.4364 80 -79.2530 E-fermi : -0.6901 XC(G=0): -5.5766 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1444 2.00000 2 -25.0641 2.00000 3 -24.4875 2.00000 4 -24.2845 2.00000 5 -23.3387 2.00000 6 -21.5604 2.00000 7 -21.5172 2.00000 8 -21.4180 2.00000 9 -21.0285 2.00000 10 -21.0282 2.00000 11 -21.0249 2.00000 12 -21.0227 2.00000 13 -20.8559 2.00000 14 -20.7996 2.00000 15 -20.7560 2.00000 16 -20.6686 2.00000 17 -20.6100 2.00000 18 -20.5879 2.00000 19 -20.5379 2.00000 20 -20.5269 2.00000 21 -20.3359 2.00000 22 -20.2534 2.00000 23 -16.3736 2.00000 24 -12.2130 2.00000 25 -11.5362 2.00000 26 -11.2179 2.00000 27 -11.1365 2.00000 28 -10.8057 2.00000 29 -10.7926 2.00000 30 -10.5836 2.00000 31 -10.4824 2.00000 32 -10.2988 2.00000 33 -10.2775 2.00000 34 -10.1721 2.00000 35 -10.1525 2.00000 36 -10.0703 2.00000 37 -10.0571 2.00000 38 -9.9283 2.00000 39 -9.8880 2.00000 40 -9.8786 2.00000 41 -9.5804 2.00000 42 -9.5544 2.00000 43 -9.4830 2.00000 44 -9.4631 2.00000 45 -9.3331 2.00000 46 -9.2060 2.00000 47 -9.1225 2.00000 48 -9.0058 2.00000 49 -8.9312 2.00000 50 -8.7322 2.00000 51 -8.7024 2.00000 52 -8.5652 2.00000 53 -8.5286 2.00000 54 -8.3191 2.00000 55 -8.2126 2.00000 56 -7.9900 2.00000 57 -7.9745 2.00000 58 -7.8415 2.00000 59 -7.6677 2.00000 60 -7.6438 2.00000 61 -7.5514 2.00000 62 -7.5107 2.00000 63 -7.4721 2.00000 64 -7.4401 2.00000 65 -7.1241 2.00000 66 -6.9998 2.00000 67 -6.9575 2.00000 68 -6.9078 2.00000 69 -6.8302 2.00000 70 -6.8196 2.00000 71 -6.7527 2.00000 72 -6.7301 2.00000 73 -6.6781 2.00000 74 -6.6555 2.00000 75 -6.5840 2.00000 76 -6.5061 2.00000 77 -6.3879 2.00000 78 -6.2269 2.00000 79 -6.1474 2.00000 80 -6.0971 2.00000 81 -5.9167 2.00000 82 -5.7694 2.00000 83 -5.7405 2.00000 84 -5.6594 2.00000 85 -5.6588 2.00000 86 -5.5743 2.00000 87 -5.5572 2.00000 88 -5.5311 2.00000 89 -5.4855 2.00000 90 -5.4149 2.00000 91 -5.4025 2.00000 92 -5.2395 2.00000 93 -5.2090 2.00000 94 -5.0739 2.00000 95 -5.0116 2.00000 96 -4.9316 2.00000 97 -4.8639 2.00000 98 -4.8467 2.00000 99 -4.8443 2.00000 100 -4.7783 2.00000 101 -4.7368 2.00000 102 -4.6353 2.00000 103 -4.6307 2.00000 104 -4.5922 2.00000 105 -4.5568 2.00000 106 -4.5278 2.00000 107 -4.4858 2.00000 108 -4.4781 2.00000 109 -4.4168 2.00000 110 -4.3842 2.00000 111 -4.3663 2.00000 112 -4.3504 2.00000 113 -4.3222 2.00000 114 -4.2624 2.00000 115 -4.2529 2.00000 116 -4.2310 2.00000 117 -4.0887 2.00000 118 -4.0483 2.00000 119 -3.9775 2.00000 120 -3.9616 2.00000 121 -3.9372 2.00000 122 -3.9008 2.00000 123 -3.8395 2.00000 124 -3.6974 2.00000 125 -3.6119 2.00000 126 -3.6034 2.00000 127 -3.5712 2.00000 128 -3.5503 2.00000 129 -3.4930 2.00000 130 -3.4545 2.00000 131 -3.3868 2.00000 132 -3.3451 2.00000 133 -3.3238 2.00000 134 -3.2983 2.00000 135 -3.2767 2.00000 136 -3.0469 2.00000 137 -3.0038 2.00000 138 -2.5512 2.00000 139 -2.5033 2.00000 140 -2.4778 2.00000 141 -2.3973 2.00000 142 -2.3088 2.00000 143 -2.1834 2.00000 144 -2.1764 2.00000 145 -2.1682 2.00000 146 -2.1450 2.00000 147 -2.0972 2.00000 148 -2.0879 2.00000 149 -2.0736 2.00000 150 -2.0523 2.00000 151 -2.0102 2.00000 152 -1.9863 2.00000 153 -1.9202 2.00000 154 -1.8123 2.00000 155 -1.7973 2.00000 156 -1.7807 2.00000 157 -1.6524 2.00000 158 -1.6048 2.00000 159 -1.5060 2.00000 160 -1.2955 2.00016 161 -1.0764 2.01983 162 -0.8306 1.92128 163 -0.6268 0.49243 164 -0.5154 -0.01312 165 0.4531 -0.00000 166 0.7785 -0.00000 167 0.7863 -0.00000 168 0.8509 -0.00000 169 0.8547 -0.00000 170 0.8589 -0.00000 171 1.0295 -0.00000 172 1.0581 -0.00000 173 1.0954 -0.00000 174 1.1439 -0.00000 175 1.2015 -0.00000 176 1.3600 -0.00000 177 1.3739 -0.00000 178 1.5206 -0.00000 179 1.6859 -0.00000 180 1.7298 -0.00000 181 1.8423 -0.00000 182 1.8469 -0.00000 183 2.2182 -0.00000 184 2.2263 -0.00000 185 2.2930 -0.00000 186 2.3703 -0.00000 187 2.3867 -0.00000 188 2.4212 -0.00000 189 2.5448 -0.00000 190 2.5894 -0.00000 191 2.6078 -0.00000 192 2.6311 -0.00000 193 2.6691 -0.00000 194 2.6912 -0.00000 195 2.6939 -0.00000 196 2.9573 -0.00000 197 2.9644 -0.00000 198 3.0395 -0.00000 199 3.1318 -0.00000 200 3.3115 -0.00000 201 3.3291 -0.00000 202 3.3374 -0.00000 203 3.3391 -0.00000 204 3.3638 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1424 2.00000 2 -25.0649 2.00000 3 -24.4870 2.00000 4 -24.2839 2.00000 5 -23.3381 2.00000 6 -21.4030 2.00000 7 -21.4013 2.00000 8 -21.3700 2.00000 9 -21.3683 2.00000 10 -21.2532 2.00000 11 -21.2349 2.00000 12 -20.7553 2.00000 13 -20.7089 2.00000 14 -20.7067 2.00000 15 -20.6687 2.00000 16 -20.6665 2.00000 17 -20.6583 2.00000 18 -20.6230 2.00000 19 -20.5377 2.00000 20 -20.4449 2.00000 21 -20.4042 2.00000 22 -20.3199 2.00000 23 -16.3731 2.00000 24 -11.6865 2.00000 25 -11.6780 2.00000 26 -11.0759 2.00000 27 -11.0406 2.00000 28 -10.8445 2.00000 29 -10.7910 2.00000 30 -10.6807 2.00000 31 -10.6672 2.00000 32 -10.6050 2.00000 33 -10.4870 2.00000 34 -10.4247 2.00000 35 -10.3588 2.00000 36 -10.2079 2.00000 37 -10.1567 2.00000 38 -10.1313 2.00000 39 -10.0887 2.00000 40 -9.6347 2.00000 41 -9.6136 2.00000 42 -9.5204 2.00000 43 -9.4508 2.00000 44 -9.3994 2.00000 45 -9.3249 2.00000 46 -9.2407 2.00000 47 -9.2380 2.00000 48 -9.1710 2.00000 49 -9.1281 2.00000 50 -8.5894 2.00000 51 -8.5467 2.00000 52 -8.5019 2.00000 53 -8.3066 2.00000 54 -8.2991 2.00000 55 -8.2133 2.00000 56 -8.1351 2.00000 57 -7.9287 2.00000 58 -7.8622 2.00000 59 -7.6642 2.00000 60 -7.4326 2.00000 61 -7.3917 2.00000 62 -7.3760 2.00000 63 -7.3257 2.00000 64 -7.2589 2.00000 65 -7.2196 2.00000 66 -7.0247 2.00000 67 -6.9986 2.00000 68 -6.8125 2.00000 69 -6.7523 2.00000 70 -6.7025 2.00000 71 -6.6024 2.00000 72 -6.5086 2.00000 73 -6.4894 2.00000 74 -6.3380 2.00000 75 -6.2210 2.00000 76 -5.9851 2.00000 77 -5.8840 2.00000 78 -5.8426 2.00000 79 -5.7994 2.00000 80 -5.7929 2.00000 81 -5.7371 2.00000 82 -5.7148 2.00000 83 -5.6632 2.00000 84 -5.6304 2.00000 85 -5.5854 2.00000 86 -5.4946 2.00000 87 -5.4711 2.00000 88 -5.3795 2.00000 89 -5.2997 2.00000 90 -5.2828 2.00000 91 -5.2598 2.00000 92 -5.2258 2.00000 93 -5.2009 2.00000 94 -5.1617 2.00000 95 -5.1027 2.00000 96 -5.0425 2.00000 97 -4.9876 2.00000 98 -4.8879 2.00000 99 -4.8610 2.00000 100 -4.8284 2.00000 101 -4.8106 2.00000 102 -4.7845 2.00000 103 -4.7602 2.00000 104 -4.7287 2.00000 105 -4.7111 2.00000 106 -4.6381 2.00000 107 -4.5628 2.00000 108 -4.5252 2.00000 109 -4.4811 2.00000 110 -4.4237 2.00000 111 -4.3979 2.00000 112 -4.3679 2.00000 113 -4.3387 2.00000 114 -4.3204 2.00000 115 -4.2343 2.00000 116 -4.1747 2.00000 117 -4.1472 2.00000 118 -4.1346 2.00000 119 -4.0466 2.00000 120 -4.0348 2.00000 121 -3.9206 2.00000 122 -3.8939 2.00000 123 -3.8233 2.00000 124 -3.7867 2.00000 125 -3.7511 2.00000 126 -3.7045 2.00000 127 -3.6967 2.00000 128 -3.6721 2.00000 129 -3.6399 2.00000 130 -3.5437 2.00000 131 -3.5206 2.00000 132 -3.4827 2.00000 133 -3.3073 2.00000 134 -3.2669 2.00000 135 -3.2040 2.00000 136 -3.1802 2.00000 137 -3.1081 2.00000 138 -3.1019 2.00000 139 -2.9473 2.00000 140 -2.9377 2.00000 141 -2.9270 2.00000 142 -2.8714 2.00000 143 -2.7568 2.00000 144 -2.7110 2.00000 145 -2.5571 2.00000 146 -2.5274 2.00000 147 -2.4796 2.00000 148 -2.1804 2.00000 149 -2.1778 2.00000 150 -2.0770 2.00000 151 -2.0679 2.00000 152 -2.0506 2.00000 153 -2.0234 2.00000 154 -2.0072 2.00000 155 -1.8956 2.00000 156 -1.8869 2.00000 157 -1.8274 2.00000 158 -1.7784 2.00000 159 -1.7573 2.00000 160 -1.7027 2.00000 161 -1.6797 2.00000 162 -1.5548 2.00000 163 -1.5312 2.00000 164 -0.6256 0.48416 165 0.5235 -0.00000 166 0.5280 -0.00000 167 0.9913 -0.00000 168 0.9946 -0.00000 169 1.7004 -0.00000 170 1.7107 -0.00000 171 1.7626 -0.00000 172 1.7711 -0.00000 173 1.7814 -0.00000 174 1.7969 -0.00000 175 1.9447 -0.00000 176 1.9468 -0.00000 177 2.1383 -0.00000 178 2.1475 -0.00000 179 2.3394 -0.00000 180 2.3464 -0.00000 181 2.4114 -0.00000 182 2.4156 -0.00000 183 2.5113 -0.00000 184 2.5210 -0.00000 185 2.5386 -0.00000 186 2.5483 -0.00000 187 2.5511 -0.00000 188 2.5614 -0.00000 189 2.7511 -0.00000 190 2.7583 -0.00000 191 2.7911 -0.00000 192 2.8081 -0.00000 193 2.9697 -0.00000 194 2.9835 -0.00000 195 3.4858 -0.00000 196 3.4872 -0.00000 197 3.5686 -0.00000 198 3.5752 -0.00000 199 3.6403 -0.00000 200 3.6449 -0.00000 201 3.6608 -0.00000 202 3.6707 -0.00000 203 3.7698 -0.00000 204 3.7847 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.1438 2.00000 2 -25.0634 2.00000 3 -24.4872 2.00000 4 -24.2842 2.00000 5 -23.3382 2.00000 6 -21.5436 2.00000 7 -21.5348 2.00000 8 -21.4176 2.00000 9 -21.0280 2.00000 10 -21.0278 2.00000 11 -21.0253 2.00000 12 -21.0229 2.00000 13 -20.8558 2.00000 14 -20.7995 2.00000 15 -20.7555 2.00000 16 -20.6728 2.00000 17 -20.6094 2.00000 18 -20.5657 2.00000 19 -20.5472 2.00000 20 -20.5339 2.00000 21 -20.3304 2.00000 22 -20.2585 2.00000 23 -16.3735 2.00000 24 -11.9622 2.00000 25 -11.9345 2.00000 26 -11.3206 2.00000 27 -11.2914 2.00000 28 -10.6933 2.00000 29 -10.6445 2.00000 30 -10.3314 2.00000 31 -10.2631 2.00000 32 -10.1843 2.00000 33 -10.1787 2.00000 34 -10.1144 2.00000 35 -10.0626 2.00000 36 -10.0125 2.00000 37 -9.9975 2.00000 38 -9.9747 2.00000 39 -9.9443 2.00000 40 -9.8993 2.00000 41 -9.8885 2.00000 42 -9.5984 2.00000 43 -9.5745 2.00000 44 -9.5025 2.00000 45 -9.4832 2.00000 46 -9.1900 2.00000 47 -9.1784 2.00000 48 -9.1303 2.00000 49 -9.0899 2.00000 50 -8.7167 2.00000 51 -8.6495 2.00000 52 -8.6233 2.00000 53 -8.6060 2.00000 54 -8.2455 2.00000 55 -8.1398 2.00000 56 -8.1141 2.00000 57 -8.1095 2.00000 58 -7.9267 2.00000 59 -7.7580 2.00000 60 -7.5810 2.00000 61 -7.5656 2.00000 62 -7.4663 2.00000 63 -7.3238 2.00000 64 -7.1483 2.00000 65 -6.9887 2.00000 66 -6.9121 2.00000 67 -6.8456 2.00000 68 -6.7786 2.00000 69 -6.7511 2.00000 70 -6.7116 2.00000 71 -6.6959 2.00000 72 -6.6932 2.00000 73 -6.6800 2.00000 74 -6.6369 2.00000 75 -6.5983 2.00000 76 -6.4572 2.00000 77 -6.4308 2.00000 78 -6.2695 2.00000 79 -6.1783 2.00000 80 -6.0629 2.00000 81 -5.9998 2.00000 82 -5.8990 2.00000 83 -5.7919 2.00000 84 -5.7869 2.00000 85 -5.6605 2.00000 86 -5.5403 2.00000 87 -5.4903 2.00000 88 -5.4630 2.00000 89 -5.4031 2.00000 90 -5.3030 2.00000 91 -5.2799 2.00000 92 -5.2711 2.00000 93 -5.2642 2.00000 94 -5.2581 2.00000 95 -5.2251 2.00000 96 -5.1809 2.00000 97 -5.1168 2.00000 98 -4.9759 2.00000 99 -4.9516 2.00000 100 -4.8322 2.00000 101 -4.7620 2.00000 102 -4.7506 2.00000 103 -4.6477 2.00000 104 -4.6406 2.00000 105 -4.6142 2.00000 106 -4.5901 2.00000 107 -4.5172 2.00000 108 -4.4601 2.00000 109 -4.4379 2.00000 110 -4.4251 2.00000 111 -4.3534 2.00000 112 -4.3418 2.00000 113 -4.3035 2.00000 114 -4.2588 2.00000 115 -4.1816 2.00000 116 -4.1748 2.00000 117 -4.1570 2.00000 118 -4.1150 2.00000 119 -4.0823 2.00000 120 -4.0070 2.00000 121 -3.8235 2.00000 122 -3.7514 2.00000 123 -3.6965 2.00000 124 -3.5226 2.00000 125 -3.4947 2.00000 126 -3.4681 2.00000 127 -3.4398 2.00000 128 -3.4131 2.00000 129 -3.3086 2.00000 130 -3.2837 2.00000 131 -3.2779 2.00000 132 -3.2728 2.00000 133 -3.2558 2.00000 134 -3.2111 2.00000 135 -2.9986 2.00000 136 -2.9841 2.00000 137 -2.8260 2.00000 138 -2.8008 2.00000 139 -2.6736 2.00000 140 -2.6151 2.00000 141 -2.5800 2.00000 142 -2.5404 2.00000 143 -2.5283 2.00000 144 -2.4903 2.00000 145 -2.4705 2.00000 146 -2.1299 2.00000 147 -2.0866 2.00000 148 -2.0537 2.00000 149 -2.0484 2.00000 150 -2.0346 2.00000 151 -1.9440 2.00000 152 -1.9029 2.00000 153 -1.8338 2.00000 154 -1.8292 2.00000 155 -1.7724 2.00000 156 -1.5054 2.00000 157 -1.5018 2.00000 158 -1.4506 2.00000 159 -1.4243 2.00000 160 -1.1032 2.01287 161 -1.0933 2.01518 162 -0.9414 2.07062 163 -0.8719 2.02578 164 -0.6259 0.48627 165 0.4984 -0.00000 166 0.5579 -0.00000 167 1.1060 -0.00000 168 1.1124 -0.00000 169 1.1367 -0.00000 170 1.1407 -0.00000 171 1.2087 -0.00000 172 1.2263 -0.00000 173 1.2379 -0.00000 174 1.2431 -0.00000 175 1.2632 -0.00000 176 1.2746 -0.00000 177 1.3182 -0.00000 178 1.3535 -0.00000 179 1.6547 -0.00000 180 1.6688 -0.00000 181 1.7941 -0.00000 182 1.8563 -0.00000 183 1.9018 -0.00000 184 1.9584 -0.00000 185 1.9928 -0.00000 186 2.0249 -0.00000 187 2.1350 -0.00000 188 2.1389 -0.00000 189 2.2404 -0.00000 190 2.2646 -0.00000 191 2.5165 -0.00000 192 2.6218 -0.00000 193 2.6263 -0.00000 194 2.6353 -0.00000 195 2.6776 -0.00000 196 2.6934 -0.00000 197 2.7529 -0.00000 198 2.7930 -0.00000 199 3.0355 -0.00000 200 3.1159 -0.00000 201 3.2270 -0.00000 202 3.3026 -0.00000 203 3.3051 -0.00000 204 3.3196 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.1426 2.00000 2 -25.0652 2.00000 3 -24.4871 2.00000 4 -24.2841 2.00000 5 -23.3382 2.00000 6 -21.3898 2.00000 7 -21.3883 2.00000 8 -21.3848 2.00000 9 -21.3826 2.00000 10 -21.2535 2.00000 11 -21.2351 2.00000 12 -20.7556 2.00000 13 -20.6953 2.00000 14 -20.6929 2.00000 15 -20.6814 2.00000 16 -20.6787 2.00000 17 -20.6621 2.00000 18 -20.6246 2.00000 19 -20.5320 2.00000 20 -20.4408 2.00000 21 -20.4067 2.00000 22 -20.3220 2.00000 23 -16.3731 2.00000 24 -11.4534 2.00000 25 -11.4478 2.00000 26 -11.4343 2.00000 27 -11.4161 2.00000 28 -10.9138 2.00000 29 -10.9008 2.00000 30 -10.8572 2.00000 31 -10.8404 2.00000 32 -10.4357 2.00000 33 -10.3621 2.00000 34 -10.2727 2.00000 35 -10.2651 2.00000 36 -9.9748 2.00000 37 -9.7679 2.00000 38 -9.7091 2.00000 39 -9.6973 2.00000 40 -9.6898 2.00000 41 -9.6866 2.00000 42 -9.6558 2.00000 43 -9.6518 2.00000 44 -9.4016 2.00000 45 -9.3557 2.00000 46 -9.2781 2.00000 47 -9.2655 2.00000 48 -9.2430 2.00000 49 -9.2160 2.00000 50 -9.0999 2.00000 51 -9.0620 2.00000 52 -8.5706 2.00000 53 -8.1647 2.00000 54 -8.0734 2.00000 55 -8.0678 2.00000 56 -8.0640 2.00000 57 -8.0536 2.00000 58 -8.0035 2.00000 59 -7.7747 2.00000 60 -7.6838 2.00000 61 -7.4618 2.00000 62 -7.2193 2.00000 63 -7.0572 2.00000 64 -6.9114 2.00000 65 -6.8871 2.00000 66 -6.8397 2.00000 67 -6.7980 2.00000 68 -6.7951 2.00000 69 -6.7317 2.00000 70 -6.6904 2.00000 71 -6.6342 2.00000 72 -6.6176 2.00000 73 -6.5824 2.00000 74 -6.3459 2.00000 75 -6.3229 2.00000 76 -6.3135 2.00000 77 -6.2483 2.00000 78 -5.9659 2.00000 79 -5.8750 2.00000 80 -5.8470 2.00000 81 -5.7683 2.00000 82 -5.7364 2.00000 83 -5.6345 2.00000 84 -5.6030 2.00000 85 -5.5470 2.00000 86 -5.4986 2.00000 87 -5.4557 2.00000 88 -5.3809 2.00000 89 -5.3558 2.00000 90 -5.2964 2.00000 91 -5.2531 2.00000 92 -5.1740 2.00000 93 -5.1038 2.00000 94 -5.0687 2.00000 95 -5.0367 2.00000 96 -5.0207 2.00000 97 -4.9802 2.00000 98 -4.9705 2.00000 99 -4.9507 2.00000 100 -4.9252 2.00000 101 -4.8772 2.00000 102 -4.7967 2.00000 103 -4.7459 2.00000 104 -4.6903 2.00000 105 -4.6739 2.00000 106 -4.5813 2.00000 107 -4.5677 2.00000 108 -4.4850 2.00000 109 -4.4237 2.00000 110 -4.3009 2.00000 111 -4.1904 2.00000 112 -4.1855 2.00000 113 -4.1792 2.00000 114 -4.1745 2.00000 115 -4.1032 2.00000 116 -4.0463 2.00000 117 -4.0078 2.00000 118 -3.9515 2.00000 119 -3.9216 2.00000 120 -3.9105 2.00000 121 -3.8940 2.00000 122 -3.8780 2.00000 123 -3.8557 2.00000 124 -3.8417 2.00000 125 -3.7951 2.00000 126 -3.7763 2.00000 127 -3.7146 2.00000 128 -3.6971 2.00000 129 -3.6819 2.00000 130 -3.6488 2.00000 131 -3.6000 2.00000 132 -3.5333 2.00000 133 -3.4874 2.00000 134 -3.4777 2.00000 135 -3.4207 2.00000 136 -3.3447 2.00000 137 -3.1576 2.00000 138 -3.1213 2.00000 139 -3.1027 2.00000 140 -3.0937 2.00000 141 -2.7916 2.00000 142 -2.7849 2.00000 143 -2.7286 2.00000 144 -2.7215 2.00000 145 -2.5517 2.00000 146 -2.3901 2.00000 147 -2.3388 2.00000 148 -2.3219 2.00000 149 -2.2959 2.00000 150 -2.2688 2.00000 151 -2.2556 2.00000 152 -2.2472 2.00000 153 -2.2134 2.00000 154 -2.0506 2.00000 155 -1.8402 2.00000 156 -1.7622 2.00000 157 -1.7481 2.00000 158 -1.6867 2.00000 159 -1.6696 2.00000 160 -1.5995 2.00000 161 -1.5746 2.00000 162 -1.5590 2.00000 163 -1.5263 2.00000 164 -0.6256 0.48453 165 1.2954 -0.00000 166 1.2992 -0.00000 167 1.3096 -0.00000 168 1.3136 -0.00000 169 1.3830 -0.00000 170 1.3928 -0.00000 171 1.4123 -0.00000 172 1.4202 -0.00000 173 1.4759 -0.00000 174 1.4825 -0.00000 175 1.5346 -0.00000 176 1.5358 -0.00000 177 1.9216 -0.00000 178 1.9273 -0.00000 179 1.9394 -0.00000 180 1.9439 -0.00000 181 2.2837 -0.00000 182 2.2860 -0.00000 183 2.3011 -0.00000 184 2.3123 -0.00000 185 2.8143 -0.00000 186 2.8185 -0.00000 187 2.8601 -0.00000 188 2.8723 -0.00000 189 2.9264 -0.00000 190 2.9337 -0.00000 191 3.0022 -0.00000 192 3.0406 -0.00000 193 3.2792 -0.00000 194 3.2856 -0.00000 195 3.2944 -0.00000 196 3.3008 -0.00000 197 3.4685 -0.00000 198 3.4783 -0.00000 199 3.4932 -0.00000 200 3.5161 -0.00000 201 3.9113 -0.00000 202 3.9146 -0.00000 203 3.9426 -0.00000 204 3.9549 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.175 26.757 0.001 0.001 0.000 0.003 0.002 0.000 26.757 37.342 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.293 -0.000 -0.000 8.005 -0.001 -0.000 0.001 0.002 -0.000 4.293 -0.000 -0.001 8.005 -0.000 0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.005 0.003 0.004 8.005 -0.001 -0.000 14.937 -0.001 -0.000 0.002 0.003 -0.001 8.005 -0.000 -0.001 14.938 -0.000 0.000 0.000 -0.000 -0.000 8.005 -0.000 -0.000 14.938 total augmentation occupancy for first ion, spin component: 1 5.543 -2.070 -0.002 0.020 -0.002 0.004 -0.005 0.001 -2.070 0.886 -0.015 -0.027 0.002 0.002 0.005 -0.001 -0.002 -0.015 2.986 0.004 0.009 -0.667 0.003 -0.003 0.020 -0.027 0.004 2.900 0.005 0.003 -0.650 -0.002 -0.002 0.002 0.009 0.005 2.874 -0.003 -0.002 -0.638 0.004 0.002 -0.667 0.003 -0.003 0.158 -0.002 0.001 -0.005 0.005 0.003 -0.650 -0.002 -0.002 0.154 0.000 0.001 -0.001 -0.003 -0.002 -0.638 0.001 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 27938.00552-33329.84898 27392.14210 39.28652 -37.67974 -124.00818 Hartree 32376.83639-27077.15504 31415.94549 40.78112 -49.66241 -82.08416 E(xc) -1327.62235 -1329.04776 -1327.00723 0.06687 -0.02612 -0.16717 Local -64565.02514 56131.15973-63038.09287 -95.63429 94.37997 185.65474 n-local 897.12640 908.01876 909.05188 -3.18416 2.29370 0.26096 augment -26.20931 -17.98156 -25.82684 1.86837 -1.33506 4.79842 Kinetic 4557.90658 4549.74635 4506.72347 17.19229 -8.00155 13.98013 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.4252426 -20.5518509 -22.5073348 0.3767143 -0.0312087 -1.5652409 in kB -3.3709604 -15.6555203 -17.1451242 0.2869648 -0.0237734 -1.1923335 external PRESSURE = -12.0572016 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.254E+00 0.140E+03 0.263E+01 0.231E+00 -.140E+03 -.308E+01 0.216E-01 0.539E+00 0.455E+00 -.332E-04 -.270E-01 -.102E-02 -.524E-01 0.802E+02 -.247E+01 0.520E-01 -.805E+02 0.214E+01 -.967E-04 0.248E+00 0.332E+00 -.705E-04 0.169E-01 0.273E-02 -.223E+00 0.140E+03 -.244E+01 0.192E+00 -.140E+03 0.290E+01 0.322E-01 0.500E+00 -.468E+00 0.275E-05 -.269E-01 0.989E-03 0.354E+00 0.857E+02 -.114E+01 -.379E+00 -.852E+02 0.105E+01 0.196E-01 -.446E+00 0.867E-01 -.443E-04 0.147E-01 -.101E-02 -.712E+00 -.353E+02 0.494E+02 0.154E+01 0.357E+02 -.513E+02 -.825E+00 -.364E+00 0.204E+01 -.144E-02 0.983E-01 0.671E-02 0.106E+02 -.427E+02 -.340E+02 -.109E+02 0.416E+02 0.358E+02 0.225E+00 0.108E+01 -.183E+01 0.599E-03 0.932E-01 0.375E-02 -.900E+00 0.266E+02 0.527E+00 0.867E+00 -.259E+02 -.126E+01 0.289E-01 -.750E+00 0.739E+00 -.107E-03 0.564E-01 -.270E-02 -.274E+01 0.208E+03 0.519E+02 0.275E+01 -.207E+03 -.534E+02 -.620E-02 -.109E+01 0.154E+01 -.733E-05 -.593E-01 0.495E-03 0.171E+01 0.258E+02 -.120E+01 -.158E+01 -.253E+02 0.185E+01 -.119E+00 -.623E+00 -.663E+00 -.299E-04 0.569E-01 0.407E-02 -.283E+01 0.209E+03 -.503E+02 0.283E+01 -.208E+03 0.518E+02 -.357E-02 -.131E+01 -.151E+01 -.397E-04 -.598E-01 -.750E-03 -.313E+02 -.338E+03 0.249E+02 0.326E+02 0.340E+03 -.228E+02 -.131E+01 -.859E+00 -.301E+01 0.228E-01 0.150E+00 0.204E-01 -.313E+00 0.139E+03 0.317E+01 0.296E+00 -.139E+03 -.347E+01 0.240E-01 0.249E+00 0.297E+00 0.583E-04 -.258E-01 -.106E-02 -.386E+00 0.856E+02 0.121E+01 0.381E+00 -.851E+02 -.111E+01 0.574E-02 -.447E+00 -.902E-01 -.314E-04 0.143E-01 0.112E-02 -.145E+00 0.138E+03 -.342E+01 0.126E+00 -.138E+03 0.369E+01 0.244E-01 0.310E+00 -.265E+00 0.563E-05 -.258E-01 0.106E-02 0.183E+00 0.797E+02 0.247E+01 -.179E+00 -.800E+02 -.215E+01 -.455E-02 0.254E+00 -.332E+00 0.954E-04 0.167E-01 -.284E-02 -.330E+01 -.408E+02 0.347E+02 0.338E+01 0.397E+02 -.364E+02 -.205E+00 0.104E+01 0.177E+01 -.589E-03 0.920E-01 -.226E-02 0.730E+01 -.276E+02 -.433E+02 -.776E+01 0.282E+02 0.455E+02 0.468E+00 -.283E+00 -.235E+01 0.714E-03 0.962E-01 -.794E-02 -.394E+00 0.212E+02 0.161E+01 0.517E+00 -.206E+02 -.198E+01 -.127E+00 -.742E+00 0.384E+00 -.292E-03 0.633E-01 -.194E-02 -.274E+01 0.210E+03 0.504E+02 0.275E+01 -.209E+03 -.520E+02 -.717E-02 -.135E+01 0.151E+01 0.136E-04 -.600E-01 0.745E-03 0.139E+01 0.213E+02 -.904E+00 -.157E+01 -.206E+02 0.137E+01 0.159E+00 -.823E+00 -.483E+00 0.176E-03 0.630E-01 0.567E-03 -.277E+01 0.208E+03 -.520E+02 0.276E+01 -.207E+03 0.536E+02 0.763E-02 -.111E+01 -.157E+01 0.370E-04 -.595E-01 -.483E-03 -.156E+00 0.140E+03 0.259E+01 0.144E+00 -.140E+03 -.306E+01 0.135E-01 0.524E+00 0.472E+00 0.323E-04 -.269E-01 -.112E-02 0.139E+00 0.816E+02 -.211E+01 -.128E+00 -.818E+02 0.180E+01 -.165E-01 0.260E+00 0.309E+00 0.704E-04 0.167E-01 0.273E-02 -.284E+00 0.140E+03 -.245E+01 0.250E+00 -.140E+03 0.291E+01 0.325E-01 0.493E+00 -.461E+00 -.651E-05 -.268E-01 0.104E-02 -.325E+00 0.859E+02 -.102E+01 0.348E+00 -.855E+02 0.920E+00 -.229E-01 -.477E+00 0.946E-01 0.129E-04 0.147E-01 -.109E-02 -.185E+00 -.864E+01 0.505E+02 0.486E+00 0.780E+01 -.532E+02 -.278E+00 0.976E+00 0.283E+01 0.121E-02 0.990E-01 0.695E-02 -.662E+01 -.459E+02 -.381E+02 0.648E+01 0.447E+02 0.399E+02 0.151E+00 0.114E+01 -.182E+01 -.474E-03 0.951E-01 0.441E-02 0.673E+00 0.284E+02 0.611E+00 -.712E+00 -.276E+02 -.149E+01 0.539E-01 -.927E+00 0.890E+00 0.231E-03 0.564E-01 -.282E-02 -.290E+01 0.208E+03 0.518E+02 0.288E+01 -.207E+03 -.533E+02 0.178E-01 -.111E+01 0.154E+01 -.154E-04 -.594E-01 0.510E-03 -.651E+00 0.266E+02 -.201E+01 0.768E+00 -.260E+02 0.274E+01 -.117E+00 -.715E+00 -.745E+00 -.280E-04 0.572E-01 0.416E-02 -.276E+01 0.209E+03 -.503E+02 0.277E+01 -.208E+03 0.518E+02 -.887E-02 -.132E+01 -.149E+01 0.331E-04 -.597E-01 -.711E-03 -.188E+00 0.139E+03 0.312E+01 0.162E+00 -.139E+03 -.341E+01 0.264E-01 0.263E+00 0.291E+00 -.169E-04 -.260E-01 -.103E-02 0.226E+00 0.858E+02 0.122E+01 -.227E+00 -.854E+02 -.110E+01 -.397E-03 -.424E+00 -.107E+00 0.168E-04 0.143E-01 0.112E-02 -.265E+00 0.138E+03 -.332E+01 0.255E+00 -.139E+03 0.359E+01 0.145E-01 0.322E+00 -.269E+00 -.130E-04 -.258E-01 0.106E-02 -.194E+00 0.806E+02 0.231E+01 0.215E+00 -.810E+02 -.196E+01 -.211E-01 0.306E+00 -.353E+00 -.464E-04 0.166E-01 -.281E-02 0.116E+02 -.385E+02 0.349E+02 -.118E+02 0.372E+02 -.366E+02 0.189E+00 0.116E+01 0.169E+01 0.738E-03 0.929E-01 -.263E-02 -.544E+01 -.496E+01 -.458E+02 0.536E+01 0.426E+01 0.487E+02 0.546E-01 0.682E+00 -.282E+01 -.915E-03 0.977E-01 -.834E-02 0.122E+01 0.266E+02 0.311E+00 -.118E+01 -.260E+02 -.603E+00 -.350E-01 -.575E+00 0.321E+00 0.197E-03 0.633E-01 -.184E-02 -.278E+01 0.210E+03 0.504E+02 0.279E+01 -.209E+03 -.519E+02 -.747E-03 -.136E+01 0.150E+01 -.643E-04 -.600E-01 0.744E-03 -.206E+01 0.250E+02 -.785E-01 0.201E+01 -.245E+02 0.337E+00 0.603E-01 -.573E+00 -.258E+00 -.194E-03 0.633E-01 0.518E-03 -.277E+01 0.208E+03 -.521E+02 0.277E+01 -.207E+03 0.537E+02 0.364E-02 -.110E+01 -.155E+01 -.417E-04 -.596E-01 -.468E-03 0.128E+02 -.343E+03 -.183E+02 -.160E+02 0.344E+03 0.172E+02 0.334E+01 -.965E+00 0.131E+01 -.131E-01 0.146E+00 -.344E-01 -.160E+02 -.196E+03 0.161E+02 0.172E+02 0.190E+03 0.151E+01 -.894E+00 0.689E+01 -.177E+02 0.762E-02 0.186E+00 0.148E-01 -.391E+00 -.450E+03 -.705E+01 0.227E+02 0.471E+03 0.137E+02 -.223E+02 -.214E+02 -.661E+01 0.245E-02 0.154E+00 0.547E-02 0.259E+02 0.618E+03 0.504E+02 -.495E+02 -.639E+03 -.567E+02 0.236E+02 0.209E+02 0.624E+01 -.748E-03 -.112E+00 0.202E-02 0.261E+02 0.620E+03 -.502E+02 -.500E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 -.759E-03 -.112E+00 -.228E-02 -.201E+01 -.434E+03 0.129E+02 0.246E+02 0.455E+03 -.196E+02 -.226E+02 -.209E+02 0.665E+01 0.227E-02 0.156E+00 -.830E-03 -.209E+02 -.343E+03 -.673E+02 0.499E+02 0.347E+03 0.567E+02 -.299E+02 -.248E+01 0.103E+02 0.506E-02 0.173E+00 -.186E-01 0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.642E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 -.729E-03 -.113E+00 0.156E-02 0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.604E+01 -.655E-03 -.112E+00 -.141E-02 0.379E+02 -.332E+03 0.538E+02 -.682E+02 0.334E+03 -.362E+02 0.303E+02 -.217E+01 -.177E+02 -.854E-02 0.178E+00 0.130E-01 -.459E+02 -.441E+03 -.232E+02 0.682E+02 0.461E+03 0.289E+02 -.223E+02 -.208E+02 -.564E+01 -.110E-02 0.157E+00 0.725E-02 0.258E+02 0.618E+03 0.503E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.615E+01 -.703E-03 -.112E+00 0.193E-02 0.261E+02 0.621E+03 -.502E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 -.577E-03 -.112E+00 -.228E-02 -.461E+02 -.451E+03 0.740E+01 0.684E+02 0.472E+03 -.140E+02 -.223E+02 -.212E+02 0.658E+01 -.138E-02 0.153E+00 -.168E-03 0.343E+01 -.205E+03 -.121E+02 -.569E+01 0.200E+03 -.442E+01 0.221E+01 0.555E+01 0.165E+02 -.463E-02 0.186E+00 -.224E-01 0.260E+02 0.621E+03 0.506E+02 -.497E+02 -.642E+03 -.571E+02 0.237E+02 0.210E+02 0.650E+01 -.695E-03 -.113E+00 0.175E-02 0.259E+02 0.617E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.208E+02 -.603E+01 -.689E-03 -.112E+00 -.144E-02 0.404E+02 -.857E+02 0.311E+02 -.455E+02 0.866E+02 -.356E+02 0.512E+01 -.887E+00 0.449E+01 0.113E-04 0.249E-01 0.624E-03 -.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.466E+01 0.957E-04 -.186E-01 0.209E-03 -.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.858E+00 0.470E+01 0.607E-04 -.187E-01 -.209E-03 0.415E+02 -.851E+02 -.290E+02 -.466E+02 0.861E+02 0.334E+02 0.508E+01 -.103E+01 -.447E+01 0.225E-03 0.252E-01 0.455E-03 0.383E+02 -.120E+03 -.934E+01 -.422E+02 0.124E+03 0.855E+01 0.473E+01 -.522E+01 0.122E+01 0.201E-03 0.290E-01 -.322E-02 -.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.836E+00 -.471E+01 0.494E-04 -.187E-01 0.757E-04 -.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.835E+00 0.466E+01 0.752E-04 -.187E-01 -.485E-04 -.404E+02 -.116E+03 0.178E+02 0.462E+02 0.121E+03 -.176E+02 -.585E+01 -.555E+01 -.246E+00 -.111E-02 0.298E-01 0.223E-02 0.379E+02 -.824E+02 0.292E+02 -.431E+02 0.833E+02 -.335E+02 0.516E+01 -.958E+00 0.435E+01 -.520E-05 0.256E-01 0.839E-03 -.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.813E+00 -.467E+01 0.104E-03 -.187E-01 0.213E-03 -.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.847E+00 0.470E+01 0.127E-03 -.187E-01 -.245E-03 0.344E+02 -.844E+02 -.330E+02 -.394E+02 0.853E+02 0.374E+02 0.502E+01 -.919E+00 -.442E+01 -.565E-03 0.252E-01 0.475E-03 -.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 0.447E-05 -.188E-01 0.273E-04 -.411E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 0.593E-04 -.187E-01 -.711E-04 0.151E+02 -.134E+03 -.144E+02 -.157E+02 0.141E+03 0.148E+02 0.545E+00 -.682E+01 -.429E+00 0.145E-01 0.790E-01 -.161E-01 0.100E+02 -.474E+03 -.107E+02 -.954E+01 0.473E+03 0.104E+02 -.476E+00 -.589E+00 0.423E+00 0.229E-01 0.269E+00 -.286E-01 -.210E+03 -.744E+03 -.567E+02 0.251E+03 0.756E+03 0.507E+02 -.407E+02 -.131E+02 0.609E+01 -.428E-01 0.221E+00 -.494E-01 -.358E+02 -.763E+03 0.328E+03 0.420E+02 0.781E+03 -.369E+03 -.607E+01 -.184E+02 0.419E+02 0.368E-01 0.220E+00 0.836E-01 0.498E+02 -.776E+03 -.329E+03 -.598E+02 0.793E+03 0.372E+03 0.100E+02 -.173E+02 -.433E+02 -.129E-01 0.198E+00 -.756E-01 0.209E+03 -.738E+03 0.456E+02 -.250E+03 0.750E+03 -.391E+02 0.405E+02 -.121E+02 -.643E+01 0.329E-01 0.215E+00 0.234E-01 0.162E+03 -.770E+03 -.186E+03 -.170E+03 0.779E+03 0.195E+03 0.816E+01 -.918E+01 -.887E+01 0.231E+00 -.438E-01 -.262E+00 -.194E+03 -.716E+03 0.231E+03 0.204E+03 0.717E+03 -.241E+03 -.934E+01 -.334E+00 0.102E+02 -.189E+00 0.109E+00 0.218E+00 ----------------------------------------------------------------------------------------------- -.833E+02 0.168E+01 0.891E+01 0.227E-12 0.102E-11 0.114E-12 0.832E+02 -.440E+01 -.881E+01 0.993E-01 0.270E+01 -.121E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49857 7.77120 0.68541 -0.001862 -0.001729 -0.000296 6.50116 9.75256 4.81881 -0.000458 -0.005683 0.007072 0.74995 7.77075 2.09302 0.001189 -0.002062 -0.001466 0.75300 9.70018 3.44618 -0.005288 0.000023 -0.003661 6.54973 13.69722 4.71562 -0.001904 0.114190 0.074232 0.79153 13.60416 3.33772 -0.001274 0.026700 -0.022055 6.50477 11.60147 0.70798 -0.004298 -0.000848 0.003210 6.47046 5.79990 4.79057 0.001557 0.001041 -0.002435 0.75904 11.60409 2.09140 0.005487 -0.002921 -0.005163 0.72328 5.78336 3.40467 0.001063 -0.003947 0.002207 2.65898 16.64790 5.67956 -0.064469 0.333233 -0.895542 6.49832 7.78673 6.11538 0.006571 0.000958 0.003786 6.50703 9.70677 10.17600 0.000579 0.001833 0.006159 0.75101 7.79290 7.51467 0.005536 -0.003090 0.005156 0.75983 9.76905 8.80128 -0.000561 -0.016495 -0.016782 6.51457 13.59217 10.28860 -0.118442 0.035963 0.031500 0.75282 13.67002 8.92833 0.004701 0.400998 -0.133820 6.51329 11.74999 6.09531 -0.004047 -0.010193 0.010840 6.47056 5.78109 10.21723 0.004461 -0.001779 -0.006161 0.75931 11.75947 7.50650 -0.015414 -0.073508 -0.011035 0.72330 5.80210 8.83234 0.005015 -0.000029 -0.002487 2.66547 7.77037 0.68591 0.001614 -0.001933 -0.000041 2.67216 9.74416 4.81443 -0.005495 -0.002453 0.005101 4.58219 7.76967 2.09075 -0.001493 -0.001254 0.000203 4.58846 9.69939 3.44293 0.000465 0.002213 -0.001721 2.71632 13.64596 4.69426 0.025098 0.228563 0.095790 4.63999 13.61745 3.33956 0.011770 -0.002742 -0.065448 2.67778 11.59867 0.71530 0.015521 0.008828 0.006831 2.63983 5.79633 4.79000 0.002058 -0.000732 -0.003452 4.59677 11.61113 2.09917 0.000076 -0.028058 -0.019884 4.55532 5.78190 3.40234 0.001308 -0.000609 0.003972 2.66645 7.78194 6.11562 0.001394 -0.000894 0.003822 2.67337 9.70652 10.17842 -0.001299 0.003060 0.010866 4.58253 7.78974 7.51390 0.004476 0.000540 -0.000431 4.59035 9.76113 8.80483 -0.000705 0.000179 -0.006803 2.66961 13.58872 10.30046 0.023665 0.008355 0.017269 4.57965 13.65921 8.92574 -0.026516 0.076017 0.015943 2.67831 11.73057 6.10306 0.000536 0.005318 0.027182 2.63816 5.78053 10.21800 0.002543 -0.002286 -0.005059 4.59678 11.74538 7.50349 0.000922 0.012143 0.001071 4.55430 5.80049 8.83297 0.003694 -0.000555 0.000017 4.60866 16.69359 8.02131 0.185252 -0.014577 0.221931 2.73394 15.01048 5.63826 0.308934 0.208227 -0.067688 0.85702 14.93034 2.30020 -0.016143 -0.025584 0.021495 2.55546 4.50004 5.86761 0.003939 0.004094 0.000271 0.63857 4.47514 2.34134 0.000678 -0.000003 -0.003156 2.76626 14.91052 0.49997 0.010908 -0.043857 -0.024931 0.88887 15.09883 8.10398 -0.855941 1.017078 -0.275600 2.55444 4.47354 0.44544 0.001330 0.001347 0.000718 0.64030 4.51232 7.74689 0.000697 -0.002556 -0.000762 6.48693 15.07480 5.63924 0.017757 -0.019707 -0.044098 4.70870 14.91831 2.27313 -0.035949 -0.021591 0.071776 6.38685 4.50568 5.87052 0.001703 0.002246 0.000514 4.47195 4.47311 2.33949 0.000731 0.005235 0.000139 6.60598 14.92335 0.47981 0.033250 -0.037885 -0.031668 4.53703 15.05678 8.04863 -0.053751 0.180624 -0.085806 6.38774 4.47443 0.44513 0.000547 0.003723 0.001325 4.47095 4.51049 7.74798 0.001694 -0.000081 -0.001077 0.09146 15.02554 1.64762 0.002449 -0.003982 0.004826 7.14752 4.42285 6.52292 0.001244 -0.002707 -0.001676 1.39714 4.38643 1.68925 0.001481 -0.001305 0.000338 2.00337 15.02603 1.15198 0.001319 0.003154 -0.008009 0.18932 15.81678 7.94622 0.876244 -1.264181 0.431753 7.14531 4.38868 1.09910 0.002236 -0.002793 -0.002540 1.40160 4.42581 7.09601 0.001182 -0.003442 0.000679 7.21793 15.72905 5.65000 -0.034263 -0.055516 -0.073467 3.92971 15.02411 1.63615 0.008566 0.000180 0.017503 3.31516 4.41692 6.52072 0.003344 -0.002000 -0.001471 5.22979 4.38584 1.68609 0.000635 -0.000778 0.004042 5.84132 15.02441 1.13590 -0.013010 0.010452 -0.005609 3.31332 4.38585 1.09741 0.001240 -0.001892 0.000119 5.23206 4.42635 7.09635 0.002021 -0.004232 0.001528 3.49970 18.42153 6.94288 -0.054603 0.303685 -0.025234 3.58785 17.39381 6.87357 0.017311 -1.582883 0.047475 6.17452 17.05027 7.81712 -0.077126 -0.044848 -0.008326 2.88579 17.24020 4.17940 0.134959 -0.459392 0.861135 4.28388 17.24392 9.48732 0.020585 -0.019163 -0.031494 1.09643 16.95147 5.89884 -0.567564 0.102276 0.076099 3.25915 20.08002 7.21836 0.331567 0.014238 -0.359525 4.38379 19.71662 5.98488 -0.143223 0.662042 0.159983 ----------------------------------------------------------------------------------- total drift: -0.006003 -0.022739 -0.020109 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1464582125 eV energy without entropy= -444.1251034081 energy(sigma->0) = -444.13933994 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.724 0.925 0.061 1.710 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.924 0.163 1.791 6 0.709 0.929 0.151 1.789 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.626 0.940 0.467 2.033 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.708 15 0.724 0.923 0.060 1.707 16 0.710 0.929 0.151 1.790 17 0.704 0.923 0.166 1.794 18 0.726 0.920 0.056 1.701 19 0.706 0.918 0.149 1.772 20 0.726 0.920 0.056 1.701 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.704 0.916 0.163 1.783 27 0.709 0.927 0.151 1.787 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.939 0.059 1.724 31 0.706 0.917 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.928 0.152 1.789 37 0.703 0.914 0.166 1.784 38 0.725 0.922 0.056 1.702 39 0.706 0.918 0.149 1.772 40 0.725 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.947 0.476 2.050 43 1.236 2.967 0.005 4.208 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.240 2.930 0.008 4.179 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.940 0.010 4.194 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.933 0.009 4.190 56 1.234 2.973 0.005 4.213 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.135 0.005 0.000 0.141 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 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.005 0.000 0.149 74 0.961 2.266 0.008 3.235 75 1.472 3.752 0.005 5.229 76 1.475 3.737 0.005 5.217 77 1.474 3.750 0.006 5.229 78 1.471 3.762 0.005 5.238 79 1.502 3.550 0.003 5.055 80 1.503 3.544 0.003 5.050 -------------------------------------------------- tot 61.80 110.33 4.98 177.11 total amount of memory used by VASP MPI-rank0 810239. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9224. 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): 842.936 User time (sec): 841.116 System time (sec): 1.820 Elapsed time (sec): 843.028 Maximum memory used (kb): 1583316. Average memory used (kb): N/A Minor page faults: 184348 Major page faults: 0 Voluntary context switches: 9171