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 17:25:26 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 4 2.35 25 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.33 2 2.35 3 2.36 23 2.36 5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.105 0.538 0.309- 44 1.68 26 2.35 5 2.36 9 2.37 7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 31 2.36 10 2.36 12 2.39 9 0.100 0.459 0.194- 4 2.33 28 2.36 7 2.36 6 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.340 0.662 0.517- 76 1.62 78 1.66 43 1.68 74 1.76 80 1.86 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.35 7 2.36 17 0.102 0.543 0.826- 48 1.67 36 2.34 16 2.35 20 2.41 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.692- 18 2.37 38 2.38 15 2.39 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38 23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.39 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.357 0.541 0.431- 43 1.67 27 2.33 6 2.35 38 2.38 27 0.607 0.539 0.309- 52 1.68 26 2.33 5 2.36 30 2.36 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40 30 0.602 0.459 0.195- 25 2.34 7 2.36 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.40 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.68 17 2.34 28 2.34 37 2.35 37 0.598 0.540 0.825- 56 1.65 36 2.35 16 2.35 40 2.39 38 0.350 0.466 0.562- 40 2.37 26 2.38 20 2.38 23 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.691- 38 2.37 18 2.38 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.659 0.745- 77 1.60 75 1.60 56 1.62 74 1.73 43 0.373 0.596 0.514- 26 1.67 11 1.68 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.047- 62 1.01 36 1.68 48 0.139 0.603 0.773- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.862 0.592 0.533- 66 0.97 5 1.66 52 0.614 0.591 0.213- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.68 56 0.599 0.595 0.746- 42 1.62 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.105- 47 1.01 63 0.063 0.621 0.714- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.941 0.622 0.520- 51 0.97 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.434 0.753 0.658- 79 0.98 74 0.448 0.688 0.647- 42 1.73 11 1.76 75 0.792 0.679 0.717- 42 1.60 76 0.294 0.679 0.377- 11 1.62 77 0.549 0.680 0.879- 42 1.60 78 0.137 0.668 0.569- 11 1.66 79 0.433 0.792 0.662- 73 0.98 80 0.564 0.689 0.493- 11 1.86 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) 0.849051260 0.307539270 0.063104270 0.849806820 0.385177140 0.444580850 0.099057650 0.307334180 0.192657580 0.099164300 0.383473060 0.317636660 0.856815800 0.541265080 0.436847690 0.105096210 0.538328490 0.308588070 0.850205280 0.458714780 0.065913700 0.845342840 0.229636680 0.442022690 0.100446320 0.458849590 0.193586480 0.095205960 0.228896620 0.313959120 0.340184460 0.662076130 0.517019420 0.849399100 0.307921490 0.565042620 0.849591010 0.384080800 0.939086090 0.099388690 0.308889660 0.693899940 0.100116270 0.387406780 0.812793350 0.849696760 0.537280910 0.948948280 0.101511650 0.542600500 0.825588130 0.851007860 0.463926140 0.562350060 0.845357870 0.228908090 0.942525080 0.100083340 0.466598410 0.692432910 0.095553900 0.229920930 0.815108300 0.349044610 0.307583410 0.063085250 0.349090810 0.386109530 0.444518240 0.599037070 0.307605480 0.192555660 0.599785570 0.383656200 0.318211250 0.357369800 0.541139520 0.431254730 0.607266890 0.538933100 0.308934230 0.351507100 0.458540920 0.067752470 0.345305950 0.229537220 0.441783970 0.601985640 0.459378220 0.194896110 0.595395360 0.229215480 0.314043410 0.348962530 0.308185010 0.564626270 0.350124160 0.384305810 0.939727970 0.599007060 0.308275270 0.693489820 0.599550450 0.386254180 0.812678150 0.349010420 0.536600250 0.951395770 0.597964160 0.539519680 0.824988070 0.350172210 0.465755650 0.562151800 0.345579710 0.228875730 0.942630320 0.600312190 0.464547750 0.691477660 0.595384350 0.229575110 0.814850620 0.598124980 0.659062330 0.745333020 0.372803230 0.596409670 0.514284750 0.111512870 0.589565580 0.210387470 0.334527110 0.178136730 0.540704330 0.084180570 0.177168420 0.216021890 0.364524220 0.588747790 0.046687570 0.138983180 0.603497700 0.773015300 0.334306650 0.177324550 0.040995370 0.084471770 0.179256570 0.714207120 0.862207170 0.592270720 0.533348820 0.614396180 0.591003980 0.212769810 0.834251890 0.178284360 0.541007070 0.584512330 0.177563760 0.215913670 0.861234130 0.589701550 0.044305700 0.598540610 0.595032850 0.745902110 0.834439320 0.177350140 0.040852340 0.584395520 0.178695400 0.714547150 0.011826900 0.593373160 0.150089930 0.933425720 0.175123170 0.601294400 0.183121650 0.173717620 0.155787390 0.263861100 0.593848200 0.105429320 0.063300760 0.621191710 0.714029690 0.933346860 0.173837210 0.101093170 0.183948310 0.175628300 0.654307030 0.941279350 0.621842180 0.520082380 0.513726800 0.594126710 0.152915860 0.433649170 0.174725360 0.600932360 0.683450380 0.174070420 0.155701730 0.761954000 0.594304910 0.104692270 0.433248190 0.173921370 0.101233330 0.683708720 0.175319950 0.654410250 0.434453570 0.752914510 0.658481330 0.447901680 0.688369480 0.647091770 0.792270540 0.679083290 0.717390030 0.294130920 0.678988390 0.376864200 0.548533800 0.680239850 0.879491490 0.137068030 0.667834740 0.569185960 0.432960780 0.791520000 0.661945360 0.563524330 0.688963420 0.492775490 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) 0.84905126 0.30753927 0.06310427 0.84980682 0.38517714 0.44458085 0.09905765 0.30733418 0.19265758 0.09916430 0.38347306 0.31763666 0.85681580 0.54126508 0.43684769 0.10509621 0.53832849 0.30858807 0.85020528 0.45871478 0.06591370 0.84534284 0.22963668 0.44202269 0.10044632 0.45884959 0.19358648 0.09520596 0.22889662 0.31395912 0.34018446 0.66207613 0.51701942 0.84939910 0.30792149 0.56504262 0.84959101 0.38408080 0.93908609 0.09938869 0.30888966 0.69389994 0.10011627 0.38740678 0.81279335 0.84969676 0.53728091 0.94894828 0.10151165 0.54260050 0.82558813 0.85100786 0.46392614 0.56235006 0.84535787 0.22890809 0.94252508 0.10008334 0.46659841 0.69243291 0.09555390 0.22992093 0.81510830 0.34904461 0.30758341 0.06308525 0.34909081 0.38610953 0.44451824 0.59903707 0.30760548 0.19255566 0.59978557 0.38365620 0.31821125 0.35736980 0.54113952 0.43125473 0.60726689 0.53893310 0.30893423 0.35150710 0.45854092 0.06775247 0.34530595 0.22953722 0.44178397 0.60198564 0.45937822 0.19489611 0.59539536 0.22921548 0.31404341 0.34896253 0.30818501 0.56462627 0.35012416 0.38430581 0.93972797 0.59900706 0.30827527 0.69348982 0.59955045 0.38625418 0.81267815 0.34901042 0.53660025 0.95139577 0.59796416 0.53951968 0.82498807 0.35017221 0.46575565 0.56215180 0.34557971 0.22887573 0.94263032 0.60031219 0.46454775 0.69147766 0.59538435 0.22957511 0.81485062 0.59812498 0.65906233 0.74533302 0.37280323 0.59640967 0.51428475 0.11151287 0.58956558 0.21038747 0.33452711 0.17813673 0.54070433 0.08418057 0.17716842 0.21602189 0.36452422 0.58874779 0.04668757 0.13898318 0.60349770 0.77301530 0.33430665 0.17732455 0.04099537 0.08447177 0.17925657 0.71420712 0.86220717 0.59227072 0.53334882 0.61439618 0.59100398 0.21276981 0.83425189 0.17828436 0.54100707 0.58451233 0.17756376 0.21591367 0.86123413 0.58970155 0.04430570 0.59854061 0.59503285 0.74590211 0.83443932 0.17735014 0.04085234 0.58439552 0.17869540 0.71454715 0.01182690 0.59337316 0.15008993 0.93342572 0.17512317 0.60129440 0.18312165 0.17371762 0.15578739 0.26386110 0.59384820 0.10542932 0.06330076 0.62119171 0.71402969 0.93334686 0.17383721 0.10109317 0.18394831 0.17562830 0.65430703 0.94127935 0.62184218 0.52008238 0.51372680 0.59412671 0.15291586 0.43364917 0.17472536 0.60093236 0.68345038 0.17407042 0.15570173 0.76195400 0.59430491 0.10469227 0.43324819 0.17392137 0.10123333 0.68370872 0.17531995 0.65441025 0.43445357 0.75291451 0.65848133 0.44790168 0.68836948 0.64709177 0.79227054 0.67908329 0.71739003 0.29413092 0.67898839 0.37686420 0.54853380 0.68023985 0.87949149 0.13706803 0.66783474 0.56918596 0.43296078 0.79152000 0.66194536 0.56352433 0.68896342 0.49277549 position of ions in cartesian coordinates (Angst): 6.50636471 7.78880106 0.68387738 6.51215464 9.75507328 4.81803826 0.75908868 7.78360691 2.08788029 0.75990595 9.71191541 3.44231107 6.56586516 13.70818767 4.73423200 0.80536277 13.63381500 3.34424915 6.51520808 11.61750226 0.71432390 6.47794672 5.81582449 4.79031482 0.76973019 11.62091649 2.09794702 0.72957279 5.79708158 3.40245661 2.60686754 16.76787248 5.60307388 6.50903024 7.79848124 6.12351378 6.51050087 9.72730716 10.17712012 0.76162547 7.82300131 7.51997406 0.76720099 9.81154159 8.80845286 6.51131124 13.60728378 10.28399924 0.77789393 13.74200878 8.94711322 6.52135833 11.74948621 6.09433381 6.47806189 5.79737207 10.21438935 0.76694864 11.81716465 7.50407548 0.73223909 5.82302346 8.83354058 2.67476375 7.78991896 0.68367126 2.67511779 9.77868718 4.81735974 4.59048097 7.79047791 2.08677575 4.59621680 9.71655365 3.44853805 2.73856051 13.70500771 4.67361964 4.65354690 13.64912748 3.34800057 2.69363406 11.61309905 0.73425113 2.64611403 5.81330554 4.78772775 4.61307616 11.63430468 2.11213982 4.56257418 5.80515709 3.40337009 2.67413476 7.80515520 6.11900169 2.68303645 9.73300581 10.18407634 4.59025100 7.80744114 7.51552949 4.59441505 9.78235061 8.80720441 2.67450175 13.59004525 10.31052332 4.58225915 13.66398332 8.94061021 2.68340466 11.79582074 6.09218522 2.64821188 5.79655251 10.21552986 4.60025234 11.76522923 7.49372319 4.56248981 5.81426515 8.83074803 4.58349153 16.69154438 8.07736772 2.85682843 15.10479058 5.57343755 0.85453427 14.93145579 2.28002371 2.56351470 4.51152645 5.85975341 0.64508413 4.48700284 2.34108539 2.79338555 14.91074428 0.50596533 1.06504201 15.28430345 8.37736779 2.56182529 4.49095702 0.44427748 0.64731562 4.53988774 7.74004825 6.60717976 14.99996671 5.78003983 4.70817937 14.96788500 2.30584175 6.39295566 4.51526536 5.86303428 4.47917644 4.49701530 2.33991258 6.59972326 14.93489940 0.48015239 4.58667655 15.06992097 8.08353510 6.39439195 4.49160512 0.44272743 4.47828131 4.52567544 7.74373325 0.09063072 15.02788732 1.62656359 7.15293463 4.43520443 6.51638375 1.40327952 4.39960719 1.68830845 2.02199400 15.03991828 1.14256495 0.48508005 15.73242549 7.73812540 7.15233032 4.40263595 1.09557297 1.40961429 4.44799745 7.09089540 7.21311779 15.74889942 5.63626797 3.93673984 15.04697188 1.65718893 3.32309695 4.42512941 6.51246023 5.23734861 4.40854227 1.68738013 5.83892970 15.05148501 1.13457735 3.32002420 4.40476740 1.09709192 5.23932829 4.44018812 7.09201403 3.32926115 19.06846346 7.13613338 3.43231536 17.43378312 7.01270176 6.07124838 17.19859922 7.77454228 2.25395465 17.19619576 4.08417532 4.20346936 17.22789049 9.53127794 1.05036602 16.91371619 6.16841624 3.31782175 20.04619382 7.17367397 4.31834329 17.44882537 5.34033611 -------------------------------------------------------------------------------------------------------- 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 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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 2362 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2099602E+04 (-0.1160089E+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 = 23540.29713582 -Hartree energ DENC = -37720.59725482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96239291 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01508131 eigenvalues EBANDS = -530.16306018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.60164793 eV energy without entropy = 2099.58656661 energy(sigma->0) = 2099.59662082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237482E+04 (-0.2144725E+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 = 23540.29713582 -Hartree energ DENC = -37720.59725482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96239291 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01278406 eigenvalues EBANDS = -2767.64270376 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.88029290 eV energy without entropy = -137.89307696 energy(sigma->0) = -137.88455425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3261023E+03 (-0.3209064E+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 = 23540.29713582 -Hartree energ DENC = -37720.59725482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96239291 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02996518 eigenvalues EBANDS = -3093.70228004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.98261842 eV energy without entropy = -463.95265324 energy(sigma->0) = -463.97263003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1292590E+02 (-0.1287871E+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 = 23540.29713582 -Hartree energ DENC = -37720.59725482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96239291 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02962010 eigenvalues EBANDS = -3106.62852467 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.90851797 eV energy without entropy = -476.87889787 energy(sigma->0) = -476.89864460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4797668E+00 (-0.4795273E+00) number of electron 325.9999667 magnetization augmentation part 12.2211195 magnetization Broyden mixing: rms(total) = 0.42694E+01 rms(broyden)= 0.42660E+01 rms(prec ) = 0.44669E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -37720.59725482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96239291 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02964719 eigenvalues EBANDS = -3107.10826437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.38828476 eV energy without entropy = -477.35863757 energy(sigma->0) = -477.37840237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.2864416E+02 (-0.1487510E+02) number of electron 325.9999685 magnetization augmentation part 9.3292510 magnetization Broyden mixing: rms(total) = 0.27185E+01 rms(broyden)= 0.27163E+01 rms(prec ) = 0.27814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 0.8880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38129.03746675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40621887 PAW double counting = 19845.54323921 -19176.62140020 entropy T*S EENTRO = -0.00454526 eigenvalues EBANDS = -2690.20918041 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.74412451 eV energy without entropy = -448.73957925 energy(sigma->0) = -448.74260942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2946726E+01 (-0.2917957E+01) number of electron 325.9999692 magnetization augmentation part 8.8541421 magnetization Broyden mixing: rms(total) = 0.12729E+01 rms(broyden)= 0.12725E+01 rms(prec ) = 0.13004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0826 1.0826 1.0826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38169.31301006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.98638202 PAW double counting = 26581.23273259 -25912.13136744 entropy T*S EENTRO = -0.01806485 eigenvalues EBANDS = -2650.73308052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79739823 eV energy without entropy = -445.77933338 energy(sigma->0) = -445.79137661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2348519E+00 (-0.6783499E+00) number of electron 325.9999700 magnetization augmentation part 9.3850438 magnetization Broyden mixing: rms(total) = 0.77875E+00 rms(broyden)= 0.77617E+00 rms(prec ) = 0.85359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 1.7595 0.8476 0.8476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38175.62158228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.70785519 PAW double counting = 30620.22832530 -29950.36066553 entropy T*S EENTRO = -0.05601944 eigenvalues EBANDS = -2646.63946962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56254636 eV energy without entropy = -445.50652692 energy(sigma->0) = -445.54387321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) :-0.1345350E+01 (-0.2537752E+01) number of electron 325.9999684 magnetization augmentation part 9.0452775 magnetization Broyden mixing: rms(total) = 0.65593E+00 rms(broyden)= 0.65209E+00 rms(prec ) = 0.71557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0861 2.0964 0.8681 0.8681 0.5118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38213.95968324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.57354561 PAW double counting = 33204.11610788 -32534.82412094 entropy T*S EENTRO = 0.01808729 eigenvalues EBANDS = -2613.01084314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.90789650 eV energy without entropy = -446.92598379 energy(sigma->0) = -446.91392560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8178744E+00 (-0.1162674E+00) number of electron 325.9999685 magnetization augmentation part 8.9961484 magnetization Broyden mixing: rms(total) = 0.55015E+00 rms(broyden)= 0.54988E+00 rms(prec ) = 0.61135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1105 2.2240 1.0219 1.0219 0.6423 0.6423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38227.28106815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.76975432 PAW double counting = 34256.88908152 -33587.56676016 entropy T*S EENTRO = 0.00333173 eigenvalues EBANDS = -2600.08337139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09002211 eV energy without entropy = -446.09335384 energy(sigma->0) = -446.09113269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) : 0.7387370E+00 (-0.1067228E+00) number of electron 325.9999686 magnetization augmentation part 9.0872457 magnetization Broyden mixing: rms(total) = 0.29126E+00 rms(broyden)= 0.29105E+00 rms(prec ) = 0.33288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0860 2.3556 1.1294 1.1294 0.7135 0.7135 0.4748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38229.10220363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83831702 PAW double counting = 34344.41300805 -33674.79457164 entropy T*S EENTRO = -0.01543258 eigenvalues EBANDS = -2597.86941238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35128513 eV energy without entropy = -445.33585255 energy(sigma->0) = -445.34614093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1101259E+00 (-0.3120079E+00) number of electron 325.9999701 magnetization augmentation part 9.3934436 magnetization Broyden mixing: rms(total) = 0.61185E+00 rms(broyden)= 0.60709E+00 rms(prec ) = 0.68955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0395 2.5203 1.0724 1.0390 1.0390 0.6147 0.6147 0.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38232.75804333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96615176 PAW double counting = 34365.28675410 -33695.55075061 entropy T*S EENTRO = -0.05556684 eigenvalues EBANDS = -2594.52896611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46141100 eV energy without entropy = -445.40584416 energy(sigma->0) = -445.44288872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) : 0.6480839E-01 (-0.4072868E+00) number of electron 325.9999684 magnetization augmentation part 9.0810996 magnetization Broyden mixing: rms(total) = 0.30511E+00 rms(broyden)= 0.29751E+00 rms(prec ) = 0.34485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 2.5349 1.1436 1.0083 1.0083 0.6361 0.6361 0.4689 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38237.27915881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54958271 PAW double counting = 34628.19938112 -33958.59272662 entropy T*S EENTRO = -0.00088701 eigenvalues EBANDS = -2590.45180403 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39660261 eV energy without entropy = -445.39571560 energy(sigma->0) = -445.39630694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.7963946E-03 (-0.1218770E-01) number of electron 325.9999685 magnetization augmentation part 9.0666765 magnetization Broyden mixing: rms(total) = 0.29042E+00 rms(broyden)= 0.29023E+00 rms(prec ) = 0.33400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 2.5415 1.8327 0.9959 0.9959 0.7137 0.7137 0.5568 0.5568 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38237.81767414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56827950 PAW double counting = 34628.60508274 -33958.99461676 entropy T*S EENTRO = -0.00960558 eigenvalues EBANDS = -2589.92787479 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39739900 eV energy without entropy = -445.38779342 energy(sigma->0) = -445.39419714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) : 0.6793861E-01 (-0.9890266E-03) number of electron 325.9999688 magnetization augmentation part 9.1136511 magnetization Broyden mixing: rms(total) = 0.17318E+00 rms(broyden)= 0.17297E+00 rms(prec ) = 0.19907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 2.4220 2.4220 0.9946 0.9946 0.9338 0.7518 0.7518 0.5791 0.5791 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38237.88547271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53572476 PAW double counting = 34503.32774034 -33833.63370238 entropy T*S EENTRO = -0.02660156 eigenvalues EBANDS = -2589.82615888 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.32946039 eV energy without entropy = -445.30285883 energy(sigma->0) = -445.32059320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2542194E-01 (-0.1326755E-01) number of electron 325.9999689 magnetization augmentation part 9.1602134 magnetization Broyden mixing: rms(total) = 0.63029E-01 rms(broyden)= 0.62087E-01 rms(prec ) = 0.71598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1031 2.7639 2.2590 1.1330 1.1330 1.0213 1.0213 0.6756 0.6756 0.5804 0.5804 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38238.00109681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50387840 PAW double counting = 34438.46912033 -33768.74013855 entropy T*S EENTRO = -0.01898231 eigenvalues EBANDS = -2589.69582954 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30403845 eV energy without entropy = -445.28505614 energy(sigma->0) = -445.29771101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7496576E-02 (-0.9919084E-03) number of electron 325.9999689 magnetization augmentation part 9.1621903 magnetization Broyden mixing: rms(total) = 0.53056E-01 rms(broyden)= 0.53004E-01 rms(prec ) = 0.62323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 2.8935 2.5159 1.8108 0.5816 0.5816 0.9167 0.9167 0.9663 0.8746 0.7640 0.7640 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38239.38928564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58942506 PAW double counting = 34466.10857654 -33796.39914840 entropy T*S EENTRO = -0.02029765 eigenvalues EBANDS = -2588.37981496 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31153502 eV energy without entropy = -445.29123737 energy(sigma->0) = -445.30476914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.1570465E-03 (-0.2940747E-03) number of electron 325.9999690 magnetization augmentation part 9.1777894 magnetization Broyden mixing: rms(total) = 0.14616E-01 rms(broyden)= 0.13586E-01 rms(prec ) = 0.14956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 2.7097 2.7097 1.8825 1.0405 1.0405 1.0243 1.0243 0.5811 0.5811 0.7121 0.7121 0.7510 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38239.69939614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58734692 PAW double counting = 34459.72450715 -33790.01536565 entropy T*S EENTRO = -0.03013259 eigenvalues EBANDS = -2588.05734769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31137798 eV energy without entropy = -445.28124538 energy(sigma->0) = -445.30133378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1636738E-02 (-0.9272284E-04) number of electron 325.9999690 magnetization augmentation part 9.1768852 magnetization Broyden mixing: rms(total) = 0.13314E-01 rms(broyden)= 0.13309E-01 rms(prec ) = 0.14974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 2.7881 2.7881 1.8888 1.0521 1.0521 1.0091 1.0091 0.5807 0.5807 0.7634 0.7064 0.7064 0.2906 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38239.81485733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58447433 PAW double counting = 34461.21368742 -33791.50860663 entropy T*S EENTRO = -0.02837989 eigenvalues EBANDS = -2587.93834265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31301472 eV energy without entropy = -445.28463483 energy(sigma->0) = -445.30355475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1026931E-02 (-0.4333839E-04) number of electron 325.9999690 magnetization augmentation part 9.1782577 magnetization Broyden mixing: rms(total) = 0.79612E-02 rms(broyden)= 0.79440E-02 rms(prec ) = 0.90475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1612 3.1804 2.4526 1.6133 1.6133 1.2303 0.9197 0.9197 0.5809 0.5809 0.7205 0.7205 0.9089 0.9089 0.7776 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.18003352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60235831 PAW double counting = 34468.69872004 -33799.00000017 entropy T*S EENTRO = -0.02942266 eigenvalues EBANDS = -2587.58467367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31404165 eV energy without entropy = -445.28461899 energy(sigma->0) = -445.30423409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1214262E-02 (-0.4960396E-04) number of electron 325.9999690 magnetization augmentation part 9.1750950 magnetization Broyden mixing: rms(total) = 0.98692E-02 rms(broyden)= 0.98613E-02 rms(prec ) = 0.11421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2402 4.0672 2.5554 2.2816 1.0970 1.0970 1.2435 1.2435 1.0261 1.0261 0.5808 0.5808 0.7033 0.7033 0.2905 0.7155 0.6322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.57066701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62244238 PAW double counting = 34484.41029598 -33814.71882443 entropy T*S EENTRO = -0.02803016 eigenvalues EBANDS = -2587.20948269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31525591 eV energy without entropy = -445.28722575 energy(sigma->0) = -445.30591252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1611665E-02 (-0.5053539E-04) number of electron 325.9999691 magnetization augmentation part 9.1804818 magnetization Broyden mixing: rms(total) = 0.10189E-01 rms(broyden)= 0.10040E-01 rms(prec ) = 0.11522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2169 3.8090 2.6022 2.6022 1.1905 1.1905 1.2960 1.0526 1.0526 0.5807 0.5807 0.8647 0.8647 0.7154 0.7154 0.2905 0.7028 0.5763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38241.08394009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64195107 PAW double counting = 34501.96765701 -33832.28716363 entropy T*S EENTRO = -0.03239852 eigenvalues EBANDS = -2586.70198345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31686757 eV energy without entropy = -445.28446906 energy(sigma->0) = -445.30606807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1573967E-03 (-0.1692752E-04) number of electron 325.9999691 magnetization augmentation part 9.1797800 magnetization Broyden mixing: rms(total) = 0.79141E-02 rms(broyden)= 0.79131E-02 rms(prec ) = 0.90862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1583 3.8022 2.6475 2.6154 1.1897 1.1897 1.1986 1.0474 1.0474 0.5807 0.5807 0.8710 0.8710 0.7149 0.7149 0.7156 0.2905 0.5731 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38241.09386396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64315294 PAW double counting = 34503.60404393 -33833.92573592 entropy T*S EENTRO = -0.03188287 eigenvalues EBANDS = -2586.69174913 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31702497 eV energy without entropy = -445.28514211 energy(sigma->0) = -445.30639735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.5493077E-04 (-0.1083603E-05) number of electron 325.9999691 magnetization augmentation part 9.1791214 magnetization Broyden mixing: rms(total) = 0.64107E-02 rms(broyden)= 0.64095E-02 rms(prec ) = 0.73552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 4.7994 3.0111 2.4989 1.7780 1.7780 1.1346 1.1346 0.5807 0.5807 0.9904 0.9904 0.9483 0.8702 0.8702 0.7207 0.7207 0.2905 0.6836 0.5517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38241.07191699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64257679 PAW double counting = 34503.56637126 -33833.88874493 entropy T*S EENTRO = -0.03153741 eigenvalues EBANDS = -2586.71283866 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31707990 eV energy without entropy = -445.28554249 energy(sigma->0) = -445.30656743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.4273921E-03 (-0.1439477E-04) number of electron 325.9999691 magnetization augmentation part 9.1785581 magnetization Broyden mixing: rms(total) = 0.35035E-02 rms(broyden)= 0.34866E-02 rms(prec ) = 0.38900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 5.0981 2.9974 2.5135 1.6333 1.4660 1.4660 1.0247 1.0247 0.5807 0.5807 0.9199 0.9199 0.9470 0.9470 0.2905 0.7211 0.7211 0.6239 0.6150 0.6150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.96281391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63904632 PAW double counting = 34501.11544958 -33831.43813656 entropy T*S EENTRO = -0.03080913 eigenvalues EBANDS = -2586.81925362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31750729 eV energy without entropy = -445.28669816 energy(sigma->0) = -445.30723758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.9050634E-04 (-0.2796095E-05) number of electron 325.9999691 magnetization augmentation part 9.1789591 magnetization Broyden mixing: rms(total) = 0.48137E-02 rms(broyden)= 0.48119E-02 rms(prec ) = 0.55603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 5.3168 3.0632 2.3052 2.3052 1.2970 1.2970 1.0268 1.0268 1.0335 1.0335 0.5807 0.5807 0.9220 0.9220 0.8913 0.7124 0.7124 0.2905 0.6930 0.6930 0.5615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.97577053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63909484 PAW double counting = 34501.03591590 -33831.35788635 entropy T*S EENTRO = -0.03125542 eigenvalues EBANDS = -2586.80670626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31759780 eV energy without entropy = -445.28634238 energy(sigma->0) = -445.30717933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3720593E-04 (-0.3214785E-05) number of electron 325.9999691 magnetization augmentation part 9.1787433 magnetization Broyden mixing: rms(total) = 0.39469E-02 rms(broyden)= 0.39464E-02 rms(prec ) = 0.46009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 5.6414 2.9612 2.3641 1.8754 1.8754 1.1807 1.1807 1.0302 1.0302 1.0519 1.0519 0.5807 0.5807 0.2905 0.8827 0.8827 0.7161 0.7161 0.8222 0.6668 0.6668 0.5902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.94611143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63807606 PAW double counting = 34500.06957847 -33830.39009062 entropy T*S EENTRO = -0.03107307 eigenvalues EBANDS = -2586.83702444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31763501 eV energy without entropy = -445.28656194 energy(sigma->0) = -445.30727732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3974391E-04 (-0.5033405E-06) number of electron 325.9999691 magnetization augmentation part 9.1787719 magnetization Broyden mixing: rms(total) = 0.36245E-02 rms(broyden)= 0.36243E-02 rms(prec ) = 0.42231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 6.0482 2.7098 2.7098 2.6128 1.8384 1.2754 1.2754 1.0498 1.0498 0.5807 0.5807 1.0240 1.0240 0.2905 0.9339 0.9339 0.8641 0.8641 0.7143 0.7143 0.6867 0.6867 0.5643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.89054988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63673124 PAW double counting = 34498.64556303 -33828.96545241 entropy T*S EENTRO = -0.03100865 eigenvalues EBANDS = -2586.89196811 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31767475 eV energy without entropy = -445.28666610 energy(sigma->0) = -445.30733853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.3366202E-04 (-0.6898238E-06) number of electron 325.9999691 magnetization augmentation part 9.1784696 magnetization Broyden mixing: rms(total) = 0.22806E-02 rms(broyden)= 0.22763E-02 rms(prec ) = 0.26537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 6.3121 3.2243 3.2243 2.5962 1.8378 1.2600 1.2600 1.0349 1.0349 1.1343 1.1343 0.5807 0.5807 0.2905 0.9309 0.9309 0.9906 0.9906 0.7146 0.7146 0.8973 0.6868 0.6868 0.5688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.80912480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63481988 PAW double counting = 34496.86142502 -33827.18008510 entropy T*S EENTRO = -0.03067916 eigenvalues EBANDS = -2586.97307428 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31770841 eV energy without entropy = -445.28702925 energy(sigma->0) = -445.30748202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.2151744E-04 (-0.6121425E-06) number of electron 325.9999690 magnetization augmentation part 9.1777595 magnetization Broyden mixing: rms(total) = 0.42736E-03 rms(broyden)= 0.33285E-03 rms(prec ) = 0.36044E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 6.7273 3.6629 3.6629 2.3101 2.3101 1.3139 1.3139 1.0231 1.0231 1.1983 1.1983 1.0867 1.0867 0.5807 0.5807 0.2905 0.8657 0.8657 0.7141 0.7141 0.8594 0.8594 0.6892 0.6892 0.5691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.72490135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63321942 PAW double counting = 34495.70496404 -33826.02301843 entropy T*S EENTRO = -0.03010578 eigenvalues EBANDS = -2587.05689786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31772993 eV energy without entropy = -445.28762415 energy(sigma->0) = -445.30769467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1024058E-04 (-0.3473565E-06) number of electron 325.9999690 magnetization augmentation part 9.1776038 magnetization Broyden mixing: rms(total) = 0.67463E-03 rms(broyden)= 0.66799E-03 rms(prec ) = 0.75467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 6.8594 3.6829 3.6829 2.4059 2.0601 1.3239 1.3239 1.0264 1.0264 1.2938 1.2938 1.0261 1.0261 0.5807 0.5807 0.2905 0.8490 0.8490 0.7147 0.7147 0.8219 0.8070 0.8070 0.6776 0.6776 0.5692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.69105491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63320076 PAW double counting = 34495.87287164 -33826.19089463 entropy T*S EENTRO = -0.03001138 eigenvalues EBANDS = -2587.09086168 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31774017 eV energy without entropy = -445.28772879 energy(sigma->0) = -445.30773638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5556867E-06 (-0.1084593E-06) number of electron 325.9999690 magnetization augmentation part 9.1776038 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23540.29713582 -Hartree energ DENC = -38240.69151784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63346630 PAW double counting = 34496.09674141 -33826.41482088 entropy T*S EENTRO = -0.03007581 eigenvalues EBANDS = -2587.09054393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.31774073 eV energy without entropy = -445.28766492 energy(sigma->0) = -445.30771546 -------------------------------------------------------------------------------------------------------- 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 -89.7147 2 -89.7356 3 -89.7097 4 -89.7019 5 -89.8656 6 -89.8448 7 -89.5624 8 -90.0552 9 -89.5673 10 -90.0485 11 -90.6929 12 -89.6788 13 -89.7190 14 -89.6965 15 -89.7926 16 -89.8063 17 -89.8201 18 -89.6890 19 -90.0440 20 -89.7357 21 -90.0573 22 -89.7076 23 -89.7643 24 -89.7139 25 -89.7088 26 -89.8966 27 -89.8183 28 -89.5327 29 -90.0637 30 -89.5593 31 -90.0477 32 -89.6914 33 -89.7161 34 -89.6875 35 -89.7686 36 -89.7570 37 -89.9669 38 -89.7267 39 -90.0426 40 -89.7285 41 -90.0533 42 -90.6736 43 -76.2035 44 -76.5989 45 -76.8435 46 -76.8409 47 -76.5554 48 -76.3186 49 -76.8409 50 -76.8456 51 -76.4386 52 -76.6014 53 -76.8322 54 -76.8394 55 -76.6096 56 -76.7072 57 -76.8423 58 -76.8348 59 -39.8062 60 -40.1445 61 -40.1763 62 -39.7780 63 -40.1818 64 -40.1765 65 -40.1504 66 -40.3439 67 -39.7712 68 -40.1544 69 -40.1754 70 -39.8007 71 -40.1764 72 -40.1412 73 -38.0302 74 -69.4271 75 -80.8244 76 -80.1546 77 -80.6917 78 -80.5212 79 -78.1359 80 -80.5250 E-fermi : -0.7514 XC(G=0): -5.5362 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1907 2.00000 2 -24.8541 2.00000 3 -24.6730 2.00000 4 -24.2646 2.00000 5 -23.8857 2.00000 6 -22.4115 2.00000 7 -21.5769 2.00000 8 -21.5337 2.00000 9 -21.4062 2.00000 10 -21.0480 2.00000 11 -21.0460 2.00000 12 -21.0439 2.00000 13 -21.0396 2.00000 14 -20.8286 2.00000 15 -20.8125 2.00000 16 -20.7968 2.00000 17 -20.7222 2.00000 18 -20.6084 2.00000 19 -20.5471 2.00000 20 -20.5412 2.00000 21 -20.2658 2.00000 22 -20.1040 2.00000 23 -15.7053 2.00000 24 -12.2185 2.00000 25 -11.5463 2.00000 26 -11.2262 2.00000 27 -11.1425 2.00000 28 -10.8446 2.00000 29 -10.7857 2.00000 30 -10.5931 2.00000 31 -10.5000 2.00000 32 -10.2781 2.00000 33 -10.2692 2.00000 34 -10.1723 2.00000 35 -10.1545 2.00000 36 -10.0820 2.00000 37 -10.0321 2.00000 38 -9.9403 2.00000 39 -9.9046 2.00000 40 -9.8907 2.00000 41 -9.6007 2.00000 42 -9.5187 2.00000 43 -9.4918 2.00000 44 -9.4723 2.00000 45 -9.3460 2.00000 46 -9.1832 2.00000 47 -9.1545 2.00000 48 -9.0229 2.00000 49 -8.9443 2.00000 50 -8.7395 2.00000 51 -8.6959 2.00000 52 -8.5854 2.00000 53 -8.5312 2.00000 54 -8.3661 2.00000 55 -8.2431 2.00000 56 -7.9783 2.00000 57 -7.9551 2.00000 58 -7.8272 2.00000 59 -7.6679 2.00000 60 -7.6457 2.00000 61 -7.5539 2.00000 62 -7.5055 2.00000 63 -7.4742 2.00000 64 -7.3514 2.00000 65 -7.1873 2.00000 66 -7.0699 2.00000 67 -6.9816 2.00000 68 -6.8907 2.00000 69 -6.8366 2.00000 70 -6.8087 2.00000 71 -6.7546 2.00000 72 -6.7405 2.00000 73 -6.7020 2.00000 74 -6.6015 2.00000 75 -6.5434 2.00000 76 -6.4732 2.00000 77 -6.3519 2.00000 78 -6.2362 2.00000 79 -6.2029 2.00000 80 -6.1313 2.00000 81 -6.0763 2.00000 82 -5.8549 2.00000 83 -5.7512 2.00000 84 -5.7010 2.00000 85 -5.6544 2.00000 86 -5.6014 2.00000 87 -5.5754 2.00000 88 -5.5241 2.00000 89 -5.4642 2.00000 90 -5.4309 2.00000 91 -5.4078 2.00000 92 -5.2347 2.00000 93 -5.1703 2.00000 94 -5.1407 2.00000 95 -5.0323 2.00000 96 -4.9864 2.00000 97 -4.9445 2.00000 98 -4.8856 2.00000 99 -4.8669 2.00000 100 -4.8627 2.00000 101 -4.7376 2.00000 102 -4.7034 2.00000 103 -4.6660 2.00000 104 -4.6049 2.00000 105 -4.5785 2.00000 106 -4.5622 2.00000 107 -4.5304 2.00000 108 -4.4943 2.00000 109 -4.4884 2.00000 110 -4.4446 2.00000 111 -4.3941 2.00000 112 -4.3230 2.00000 113 -4.3157 2.00000 114 -4.3044 2.00000 115 -4.2444 2.00000 116 -4.2158 2.00000 117 -4.1372 2.00000 118 -4.0534 2.00000 119 -4.0226 2.00000 120 -3.9732 2.00000 121 -3.9567 2.00000 122 -3.9526 2.00000 123 -3.8929 2.00000 124 -3.7873 2.00000 125 -3.7717 2.00000 126 -3.6323 2.00000 127 -3.5794 2.00000 128 -3.5613 2.00000 129 -3.5541 2.00000 130 -3.4544 2.00000 131 -3.3994 2.00000 132 -3.3629 2.00000 133 -3.3397 2.00000 134 -3.2936 2.00000 135 -3.2771 2.00000 136 -3.0531 2.00000 137 -3.0098 2.00000 138 -2.5307 2.00000 139 -2.5155 2.00000 140 -2.4906 2.00000 141 -2.3590 2.00000 142 -2.3321 2.00000 143 -2.3279 2.00000 144 -2.3056 2.00000 145 -2.2030 2.00000 146 -2.1951 2.00000 147 -2.1863 2.00000 148 -2.1590 2.00000 149 -2.1087 2.00000 150 -2.0985 2.00000 151 -2.0786 2.00000 152 -2.0342 2.00000 153 -1.9337 2.00000 154 -1.9233 2.00000 155 -1.8267 2.00000 156 -1.8102 2.00000 157 -1.6775 2.00000 158 -1.6170 2.00000 159 -1.5183 2.00000 160 -1.3193 2.00045 161 -1.0884 2.03842 162 -0.8560 1.76511 163 -0.6961 0.55177 164 -0.5372 -0.06200 165 0.4405 -0.00000 166 0.7651 -0.00000 167 0.7723 -0.00000 168 0.8321 -0.00000 169 0.8470 -0.00000 170 0.8501 -0.00000 171 1.0157 -0.00000 172 1.0366 -0.00000 173 1.0841 -0.00000 174 1.1238 -0.00000 175 1.1780 -0.00000 176 1.3337 -0.00000 177 1.3570 -0.00000 178 1.5020 -0.00000 179 1.6676 -0.00000 180 1.7114 -0.00000 181 1.8307 -0.00000 182 1.8372 -0.00000 183 2.2010 -0.00000 184 2.2059 -0.00000 185 2.2774 -0.00000 186 2.3689 -0.00000 187 2.3804 -0.00000 188 2.4021 -0.00000 189 2.5214 -0.00000 190 2.5734 -0.00000 191 2.6008 -0.00000 192 2.6206 -0.00000 193 2.6488 -0.00000 194 2.6963 -0.00000 195 2.7040 -0.00000 196 2.9392 -0.00000 197 2.9527 -0.00000 198 2.9978 -0.00000 199 3.1056 -0.00000 200 3.2380 -0.00000 201 3.3034 -0.00000 202 3.3212 -0.00000 203 3.3379 -0.00000 204 3.3557 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1889 2.00000 2 -24.8544 2.00000 3 -24.6737 2.00000 4 -24.2629 2.00000 5 -23.8853 2.00000 6 -22.4105 2.00000 7 -21.4205 2.00000 8 -21.4178 2.00000 9 -21.3872 2.00000 10 -21.3849 2.00000 11 -21.2422 2.00000 12 -21.2241 2.00000 13 -20.7934 2.00000 14 -20.7288 2.00000 15 -20.7266 2.00000 16 -20.7255 2.00000 17 -20.6891 2.00000 18 -20.6851 2.00000 19 -20.5441 2.00000 20 -20.4262 2.00000 21 -20.4131 2.00000 22 -20.1057 2.00000 23 -15.7044 2.00000 24 -11.6947 2.00000 25 -11.6795 2.00000 26 -11.0832 2.00000 27 -11.0479 2.00000 28 -10.8563 2.00000 29 -10.7988 2.00000 30 -10.6888 2.00000 31 -10.6663 2.00000 32 -10.6274 2.00000 33 -10.4929 2.00000 34 -10.4131 2.00000 35 -10.3741 2.00000 36 -10.2220 2.00000 37 -10.1572 2.00000 38 -10.1384 2.00000 39 -10.1058 2.00000 40 -9.6617 2.00000 41 -9.5690 2.00000 42 -9.5455 2.00000 43 -9.4402 2.00000 44 -9.4170 2.00000 45 -9.2971 2.00000 46 -9.2580 2.00000 47 -9.2542 2.00000 48 -9.2011 2.00000 49 -9.0742 2.00000 50 -8.6605 2.00000 51 -8.5371 2.00000 52 -8.5156 2.00000 53 -8.3065 2.00000 54 -8.2933 2.00000 55 -8.2313 2.00000 56 -8.1547 2.00000 57 -7.9623 2.00000 58 -7.8095 2.00000 59 -7.6463 2.00000 60 -7.4204 2.00000 61 -7.4046 2.00000 62 -7.3846 2.00000 63 -7.3084 2.00000 64 -7.2638 2.00000 65 -7.1936 2.00000 66 -7.1241 2.00000 67 -7.0096 2.00000 68 -6.7730 2.00000 69 -6.7259 2.00000 70 -6.7072 2.00000 71 -6.5251 2.00000 72 -6.4955 2.00000 73 -6.3887 2.00000 74 -6.3452 2.00000 75 -6.2246 2.00000 76 -6.1309 2.00000 77 -5.9531 2.00000 78 -5.9044 2.00000 79 -5.8377 2.00000 80 -5.8021 2.00000 81 -5.7786 2.00000 82 -5.7565 2.00000 83 -5.7049 2.00000 84 -5.6440 2.00000 85 -5.5994 2.00000 86 -5.5070 2.00000 87 -5.3775 2.00000 88 -5.3501 2.00000 89 -5.3254 2.00000 90 -5.3000 2.00000 91 -5.2465 2.00000 92 -5.2352 2.00000 93 -5.2287 2.00000 94 -5.1680 2.00000 95 -5.1209 2.00000 96 -5.0689 2.00000 97 -5.0478 2.00000 98 -5.0415 2.00000 99 -4.9286 2.00000 100 -4.8527 2.00000 101 -4.8421 2.00000 102 -4.8060 2.00000 103 -4.7768 2.00000 104 -4.7729 2.00000 105 -4.7379 2.00000 106 -4.6333 2.00000 107 -4.6221 2.00000 108 -4.5643 2.00000 109 -4.4811 2.00000 110 -4.4420 2.00000 111 -4.4264 2.00000 112 -4.3918 2.00000 113 -4.3658 2.00000 114 -4.3334 2.00000 115 -4.2701 2.00000 116 -4.2419 2.00000 117 -4.1826 2.00000 118 -4.1399 2.00000 119 -4.1095 2.00000 120 -4.0667 2.00000 121 -4.0149 2.00000 122 -3.9403 2.00000 123 -3.8857 2.00000 124 -3.8126 2.00000 125 -3.7815 2.00000 126 -3.7604 2.00000 127 -3.7417 2.00000 128 -3.7094 2.00000 129 -3.6648 2.00000 130 -3.6570 2.00000 131 -3.5340 2.00000 132 -3.4885 2.00000 133 -3.2994 2.00000 134 -3.2485 2.00000 135 -3.2168 2.00000 136 -3.1982 2.00000 137 -3.1294 2.00000 138 -3.1061 2.00000 139 -2.9599 2.00000 140 -2.9423 2.00000 141 -2.9281 2.00000 142 -2.8817 2.00000 143 -2.7705 2.00000 144 -2.7613 2.00000 145 -2.5513 2.00000 146 -2.5053 2.00000 147 -2.4108 2.00000 148 -2.3318 2.00000 149 -2.3261 2.00000 150 -2.1955 2.00000 151 -2.1911 2.00000 152 -2.0783 2.00000 153 -2.0694 2.00000 154 -2.0200 2.00000 155 -2.0069 2.00000 156 -1.9065 2.00000 157 -1.8982 2.00000 158 -1.7933 2.00000 159 -1.7856 2.00000 160 -1.7125 2.00000 161 -1.6974 2.00000 162 -1.5579 2.00000 163 -1.5567 2.00000 164 -0.6991 0.57424 165 0.5142 -0.00000 166 0.5176 -0.00000 167 0.9892 -0.00000 168 0.9909 -0.00000 169 1.6192 -0.00000 170 1.6893 -0.00000 171 1.7469 -0.00000 172 1.7593 -0.00000 173 1.7735 -0.00000 174 1.7981 -0.00000 175 1.9217 -0.00000 176 1.9429 -0.00000 177 2.1219 -0.00000 178 2.1418 -0.00000 179 2.3044 -0.00000 180 2.3272 -0.00000 181 2.3849 -0.00000 182 2.4061 -0.00000 183 2.4953 -0.00000 184 2.5109 -0.00000 185 2.5136 -0.00000 186 2.5320 -0.00000 187 2.5406 -0.00000 188 2.5609 -0.00000 189 2.7353 -0.00000 190 2.7424 -0.00000 191 2.7782 -0.00000 192 2.7873 -0.00000 193 2.9558 -0.00000 194 2.9837 -0.00000 195 3.4549 -0.00000 196 3.4789 -0.00000 197 3.5424 -0.00000 198 3.5504 -0.00000 199 3.6201 -0.00000 200 3.6392 -0.00000 201 3.6517 -0.00000 202 3.6598 -0.00000 203 3.7574 -0.00000 204 3.8099 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.1902 2.00000 2 -24.8537 2.00000 3 -24.6726 2.00000 4 -24.2642 2.00000 5 -23.8852 2.00000 6 -22.4110 2.00000 7 -21.5596 2.00000 8 -21.5518 2.00000 9 -21.4058 2.00000 10 -21.0475 2.00000 11 -21.0456 2.00000 12 -21.0442 2.00000 13 -21.0397 2.00000 14 -20.8286 2.00000 15 -20.8124 2.00000 16 -20.7989 2.00000 17 -20.7209 2.00000 18 -20.5863 2.00000 19 -20.5674 2.00000 20 -20.5398 2.00000 21 -20.2645 2.00000 22 -20.1051 2.00000 23 -15.7053 2.00000 24 -11.9737 2.00000 25 -11.9342 2.00000 26 -11.3397 2.00000 27 -11.2951 2.00000 28 -10.7332 2.00000 29 -10.6316 2.00000 30 -10.3351 2.00000 31 -10.2196 2.00000 32 -10.1970 2.00000 33 -10.1878 2.00000 34 -10.1306 2.00000 35 -10.0378 2.00000 36 -10.0322 2.00000 37 -10.0109 2.00000 38 -9.9881 2.00000 39 -9.9408 2.00000 40 -9.9154 2.00000 41 -9.9005 2.00000 42 -9.6186 2.00000 43 -9.5421 2.00000 44 -9.5132 2.00000 45 -9.4940 2.00000 46 -9.2115 2.00000 47 -9.1789 2.00000 48 -9.1543 2.00000 49 -9.0393 2.00000 50 -8.7489 2.00000 51 -8.6440 2.00000 52 -8.6353 2.00000 53 -8.6066 2.00000 54 -8.3306 2.00000 55 -8.1404 2.00000 56 -8.1270 2.00000 57 -8.1131 2.00000 58 -7.8778 2.00000 59 -7.7500 2.00000 60 -7.5862 2.00000 61 -7.5508 2.00000 62 -7.4133 2.00000 63 -7.3441 2.00000 64 -7.1827 2.00000 65 -7.0916 2.00000 66 -6.8874 2.00000 67 -6.8183 2.00000 68 -6.7966 2.00000 69 -6.7359 2.00000 70 -6.7191 2.00000 71 -6.7116 2.00000 72 -6.7023 2.00000 73 -6.6539 2.00000 74 -6.5977 2.00000 75 -6.5192 2.00000 76 -6.4712 2.00000 77 -6.4092 2.00000 78 -6.2952 2.00000 79 -6.2245 2.00000 80 -6.1053 2.00000 81 -6.0490 2.00000 82 -5.9949 2.00000 83 -5.8590 2.00000 84 -5.7655 2.00000 85 -5.7162 2.00000 86 -5.6105 2.00000 87 -5.5454 2.00000 88 -5.4086 2.00000 89 -5.3330 2.00000 90 -5.3040 2.00000 91 -5.2989 2.00000 92 -5.2896 2.00000 93 -5.2756 2.00000 94 -5.2645 2.00000 95 -5.2163 2.00000 96 -5.1682 2.00000 97 -5.1462 2.00000 98 -5.0763 2.00000 99 -5.0192 2.00000 100 -4.9452 2.00000 101 -4.8359 2.00000 102 -4.7562 2.00000 103 -4.6990 2.00000 104 -4.6570 2.00000 105 -4.6531 2.00000 106 -4.6265 2.00000 107 -4.5515 2.00000 108 -4.5154 2.00000 109 -4.4449 2.00000 110 -4.4235 2.00000 111 -4.4121 2.00000 112 -4.3859 2.00000 113 -4.3344 2.00000 114 -4.2981 2.00000 115 -4.2226 2.00000 116 -4.1834 2.00000 117 -4.1620 2.00000 118 -4.1188 2.00000 119 -4.0487 2.00000 120 -4.0048 2.00000 121 -3.9064 2.00000 122 -3.8045 2.00000 123 -3.7852 2.00000 124 -3.7518 2.00000 125 -3.4972 2.00000 126 -3.4792 2.00000 127 -3.4425 2.00000 128 -3.4208 2.00000 129 -3.3205 2.00000 130 -3.3000 2.00000 131 -3.2859 2.00000 132 -3.2795 2.00000 133 -3.2517 2.00000 134 -3.2317 2.00000 135 -3.0126 2.00000 136 -2.9871 2.00000 137 -2.8390 2.00000 138 -2.8037 2.00000 139 -2.6925 2.00000 140 -2.6606 2.00000 141 -2.5715 2.00000 142 -2.5540 2.00000 143 -2.5284 2.00000 144 -2.4841 2.00000 145 -2.3915 2.00000 146 -2.3301 2.00000 147 -2.3254 2.00000 148 -2.1479 2.00000 149 -2.0947 2.00000 150 -2.0701 2.00000 151 -2.0625 2.00000 152 -1.9154 2.00000 153 -1.9111 2.00000 154 -1.8371 2.00000 155 -1.8306 2.00000 156 -1.5422 2.00000 157 -1.5127 2.00000 158 -1.4656 2.00001 159 -1.4222 2.00002 160 -1.1280 2.02289 161 -1.1177 2.02648 162 -0.9541 2.05294 163 -0.8873 1.90509 164 -0.6952 0.54453 165 0.4715 -0.00000 166 0.5489 -0.00000 167 1.0851 -0.00000 168 1.1039 -0.00000 169 1.1164 -0.00000 170 1.1264 -0.00000 171 1.1850 -0.00000 172 1.2058 -0.00000 173 1.2177 -0.00000 174 1.2391 -0.00000 175 1.2535 -0.00000 176 1.2797 -0.00000 177 1.3058 -0.00000 178 1.3637 -0.00000 179 1.6255 -0.00000 180 1.6444 -0.00000 181 1.7809 -0.00000 182 1.8373 -0.00000 183 1.8724 -0.00000 184 1.9439 -0.00000 185 1.9781 -0.00000 186 2.0133 -0.00000 187 2.0987 -0.00000 188 2.1272 -0.00000 189 2.2222 -0.00000 190 2.2544 -0.00000 191 2.4799 -0.00000 192 2.5949 -0.00000 193 2.6041 -0.00000 194 2.6325 -0.00000 195 2.6712 -0.00000 196 2.7026 -0.00000 197 2.7370 -0.00000 198 2.7911 -0.00000 199 3.0233 -0.00000 200 3.1138 -0.00000 201 3.2251 -0.00000 202 3.2615 -0.00000 203 3.2922 -0.00000 204 3.3100 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.1896 2.00000 2 -24.8546 2.00000 3 -24.6735 2.00000 4 -24.2633 2.00000 5 -23.8854 2.00000 6 -22.4108 2.00000 7 -21.4079 2.00000 8 -21.4033 2.00000 9 -21.4019 2.00000 10 -21.4004 2.00000 11 -21.2423 2.00000 12 -21.2243 2.00000 13 -20.7952 2.00000 14 -20.7253 2.00000 15 -20.7145 2.00000 16 -20.7136 2.00000 17 -20.7023 2.00000 18 -20.6968 2.00000 19 -20.5422 2.00000 20 -20.4271 2.00000 21 -20.4123 2.00000 22 -20.1062 2.00000 23 -15.7044 2.00000 24 -11.4665 2.00000 25 -11.4567 2.00000 26 -11.4370 2.00000 27 -11.4106 2.00000 28 -10.9425 2.00000 29 -10.8848 2.00000 30 -10.8689 2.00000 31 -10.8492 2.00000 32 -10.4726 2.00000 33 -10.3212 2.00000 34 -10.2981 2.00000 35 -10.2806 2.00000 36 -9.9976 2.00000 37 -9.7548 2.00000 38 -9.7288 2.00000 39 -9.7111 2.00000 40 -9.7029 2.00000 41 -9.6928 2.00000 42 -9.6676 2.00000 43 -9.6331 2.00000 44 -9.3925 2.00000 45 -9.3348 2.00000 46 -9.2917 2.00000 47 -9.2812 2.00000 48 -9.2611 2.00000 49 -9.2050 2.00000 50 -9.1115 2.00000 51 -9.0225 2.00000 52 -8.6485 2.00000 53 -8.1389 2.00000 54 -8.0940 2.00000 55 -8.0817 2.00000 56 -8.0743 2.00000 57 -8.0605 2.00000 58 -7.9860 2.00000 59 -7.7685 2.00000 60 -7.6541 2.00000 61 -7.4879 2.00000 62 -7.2909 2.00000 63 -7.0305 2.00000 64 -6.9180 2.00000 65 -6.8803 2.00000 66 -6.8456 2.00000 67 -6.7962 2.00000 68 -6.7427 2.00000 69 -6.7085 2.00000 70 -6.6540 2.00000 71 -6.6360 2.00000 72 -6.5825 2.00000 73 -6.4897 2.00000 74 -6.4017 2.00000 75 -6.3372 2.00000 76 -6.2952 2.00000 77 -6.2266 2.00000 78 -6.1265 2.00000 79 -5.9554 2.00000 80 -5.8897 2.00000 81 -5.8219 2.00000 82 -5.7546 2.00000 83 -5.7100 2.00000 84 -5.6158 2.00000 85 -5.5759 2.00000 86 -5.4936 2.00000 87 -5.4183 2.00000 88 -5.3933 2.00000 89 -5.3485 2.00000 90 -5.2887 2.00000 91 -5.2388 2.00000 92 -5.1869 2.00000 93 -5.1344 2.00000 94 -5.1200 2.00000 95 -5.0468 2.00000 96 -5.0302 2.00000 97 -5.0179 2.00000 98 -5.0047 2.00000 99 -4.9762 2.00000 100 -4.9531 2.00000 101 -4.9014 2.00000 102 -4.8717 2.00000 103 -4.8392 2.00000 104 -4.7660 2.00000 105 -4.6915 2.00000 106 -4.6637 2.00000 107 -4.5921 2.00000 108 -4.4486 2.00000 109 -4.3747 2.00000 110 -4.3500 2.00000 111 -4.2432 2.00000 112 -4.2124 2.00000 113 -4.1987 2.00000 114 -4.1919 2.00000 115 -4.1811 2.00000 116 -4.1409 2.00000 117 -4.0567 2.00000 118 -4.0329 2.00000 119 -3.9433 2.00000 120 -3.9307 2.00000 121 -3.9018 2.00000 122 -3.8961 2.00000 123 -3.8872 2.00000 124 -3.8549 2.00000 125 -3.8469 2.00000 126 -3.8347 2.00000 127 -3.8036 2.00000 128 -3.7532 2.00000 129 -3.6987 2.00000 130 -3.6816 2.00000 131 -3.6332 2.00000 132 -3.6190 2.00000 133 -3.4973 2.00000 134 -3.4669 2.00000 135 -3.3940 2.00000 136 -3.3749 2.00000 137 -3.1682 2.00000 138 -3.1275 2.00000 139 -3.0898 2.00000 140 -3.0760 2.00000 141 -2.8105 2.00000 142 -2.7973 2.00000 143 -2.7420 2.00000 144 -2.7260 2.00000 145 -2.5223 2.00000 146 -2.3867 2.00000 147 -2.3405 2.00000 148 -2.3305 2.00000 149 -2.3205 2.00000 150 -2.3154 2.00000 151 -2.2919 2.00000 152 -2.2838 2.00000 153 -2.2602 2.00000 154 -2.2295 2.00000 155 -2.2153 2.00000 156 -1.8081 2.00000 157 -1.7976 2.00000 158 -1.6827 2.00000 159 -1.6764 2.00000 160 -1.6129 2.00000 161 -1.5850 2.00000 162 -1.5560 2.00000 163 -1.5447 2.00000 164 -0.6999 0.58006 165 1.2656 -0.00000 166 1.2763 -0.00000 167 1.2945 -0.00000 168 1.2984 -0.00000 169 1.3674 -0.00000 170 1.3842 -0.00000 171 1.3993 -0.00000 172 1.4115 -0.00000 173 1.4584 -0.00000 174 1.4703 -0.00000 175 1.5333 -0.00000 176 1.5411 -0.00000 177 1.8613 -0.00000 178 1.8964 -0.00000 179 1.9113 -0.00000 180 1.9345 -0.00000 181 2.2625 -0.00000 182 2.2695 -0.00000 183 2.2995 -0.00000 184 2.3038 -0.00000 185 2.7740 -0.00000 186 2.8123 -0.00000 187 2.8174 -0.00000 188 2.8593 -0.00000 189 2.8972 -0.00000 190 2.9425 -0.00000 191 3.0035 -0.00000 192 3.0683 -0.00000 193 3.2689 -0.00000 194 3.2792 -0.00000 195 3.2923 -0.00000 196 3.3048 -0.00000 197 3.4191 -0.00000 198 3.4585 -0.00000 199 3.4769 -0.00000 200 3.5185 -0.00000 201 3.8754 -0.00000 202 3.9008 -0.00000 203 3.9337 -0.00000 204 3.9572 -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 19.178 26.761 0.001 0.001 0.000 0.003 0.003 0.000 26.761 37.347 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.293 -0.000 -0.000 8.006 -0.001 -0.000 0.001 0.002 -0.000 4.293 -0.000 -0.001 8.006 -0.000 0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.006 0.003 0.004 8.006 -0.001 -0.000 14.939 -0.001 -0.000 0.003 0.003 -0.001 8.006 -0.000 -0.001 14.939 -0.000 0.000 0.000 -0.000 -0.000 8.006 -0.000 -0.000 14.939 total augmentation occupancy for first ion, spin component: 1 5.541 -2.069 -0.002 0.026 -0.007 0.004 -0.007 0.002 -2.069 0.886 -0.016 -0.031 0.004 0.002 0.007 -0.001 -0.002 -0.016 2.983 0.003 0.007 -0.666 0.004 -0.002 0.026 -0.031 0.003 2.898 0.005 0.004 -0.649 -0.001 -0.007 0.004 0.007 0.005 2.875 -0.002 -0.001 -0.639 0.004 0.002 -0.666 0.004 -0.002 0.157 -0.002 0.001 -0.007 0.007 0.004 -0.649 -0.001 -0.002 0.153 0.000 0.002 -0.001 -0.002 -0.001 -0.639 0.001 0.000 0.151 ------------------------ 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 29680.97950-35388.38021 29247.63190 113.92828 38.97626 88.85002 Hartree 34073.24056-29026.27578 33193.72695 41.92477 44.29181 67.73645 E(xc) -1327.96360 -1329.30632 -1327.15200 0.31801 -0.03005 0.01718 Local -68011.02481 60143.60638-66662.55309 -153.87447 -89.16154 -160.46861 n-local 896.30200 904.25344 909.33820 -0.83821 -0.50739 1.37082 augment -23.44543 -19.93053 -24.52328 -0.43583 0.16407 1.00528 Kinetic 4563.46118 4548.90565 4500.43305 -2.63816 4.83196 -0.10372 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.8939427 -22.5707155 -18.5416158 -1.6156154 -1.4348789 -1.5925859 in kB -2.9662388 -17.1934049 -14.1242092 -1.2307066 -1.0930293 -1.2131638 external PRESSURE = -11.4279510 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 ----------------------------------------------------------------------------------------------- -.417E+00 0.145E+03 0.298E+01 0.393E+00 -.145E+03 -.344E+01 0.354E-01 0.537E+00 0.423E+00 0.306E-05 0.246E-04 -.128E-03 -.290E+00 0.865E+02 -.274E+01 0.277E+00 -.868E+02 0.244E+01 0.373E-02 0.254E+00 0.323E+00 -.175E-04 0.144E-03 -.139E-03 -.310E+00 0.145E+03 -.243E+01 0.287E+00 -.146E+03 0.293E+01 0.310E-01 0.471E+00 -.450E+00 0.524E-05 0.226E-04 0.148E-03 0.178E+00 0.918E+02 -.151E+01 -.186E+00 -.912E+02 0.140E+01 0.262E-01 -.531E+00 0.121E+00 0.897E-05 0.136E-03 0.191E-03 0.289E+01 -.321E+02 0.566E+02 -.181E+01 0.322E+02 -.582E+02 -.103E+01 -.911E-01 0.178E+01 -.189E-03 0.213E-02 0.884E-03 0.125E+02 -.358E+02 -.355E+02 -.127E+02 0.350E+02 0.370E+02 0.567E-01 0.800E+00 -.172E+01 0.104E-03 0.175E-02 -.292E-04 -.119E+01 0.318E+02 0.105E+01 0.111E+01 -.311E+02 -.181E+01 0.107E+00 -.684E+00 0.713E+00 -.993E-05 0.238E-03 0.912E-04 -.288E+01 0.212E+03 0.513E+02 0.288E+01 -.211E+03 -.528E+02 0.771E-02 -.107E+01 0.153E+01 -.175E-05 -.430E-03 0.364E-04 0.238E+01 0.317E+02 -.124E+01 -.225E+01 -.311E+02 0.194E+01 -.141E+00 -.532E+00 -.641E+00 0.201E-04 0.248E-03 -.613E-04 -.285E+01 0.214E+03 -.503E+02 0.286E+01 -.213E+03 0.518E+02 -.510E-02 -.131E+01 -.150E+01 0.682E-05 -.501E-03 -.112E-03 0.130E+02 -.367E+03 0.278E+02 -.140E+02 0.364E+03 -.264E+02 0.149E+01 0.228E+01 -.138E+01 0.386E-02 0.422E-02 0.407E-02 -.431E+00 0.144E+03 0.267E+01 0.420E+00 -.144E+03 -.301E+01 0.122E-01 0.164E+00 0.298E+00 -.129E-04 0.689E-04 -.117E-03 -.628E+00 0.910E+02 0.188E+01 0.635E+00 -.904E+02 -.172E+01 0.253E-01 -.507E+00 -.128E+00 -.168E-05 0.135E-03 -.175E-03 -.375E+00 0.142E+03 -.395E+01 0.378E+00 -.142E+03 0.412E+01 0.335E-02 0.420E+00 -.113E+00 -.471E-05 0.677E-04 0.941E-04 0.929E-01 0.833E+02 0.374E+01 -.101E+00 -.838E+02 -.323E+01 0.162E-01 0.436E+00 -.593E+00 -.453E-06 0.143E-03 0.127E-03 -.443E+01 -.365E+02 0.363E+02 0.435E+01 0.356E+02 -.380E+02 0.120E+00 0.966E+00 0.180E+01 -.498E-04 0.167E-02 0.354E-04 0.207E+02 -.220E+02 -.268E+02 -.201E+02 0.225E+02 0.294E+02 -.394E+00 -.213E+00 -.282E+01 0.203E-03 0.222E-02 -.102E-02 -.122E+01 0.298E+02 0.417E+00 0.139E+01 -.290E+02 -.800E+00 -.175E+00 -.770E+00 0.334E+00 -.427E-04 0.682E-03 0.144E-03 -.285E+01 0.215E+03 0.507E+02 0.286E+01 -.213E+03 -.522E+02 -.706E-02 -.133E+01 0.152E+01 0.257E-05 -.458E-03 0.129E-03 0.127E+01 0.232E+02 -.254E+01 -.134E+01 -.225E+02 0.267E+01 0.874E-01 -.619E+00 -.937E-01 0.568E-04 0.779E-03 -.178E-03 -.291E+01 0.213E+03 -.519E+02 0.292E+01 -.212E+03 0.535E+02 -.860E-02 -.106E+01 -.167E+01 0.657E-05 -.378E-03 -.408E-04 -.190E-01 0.145E+03 0.302E+01 0.109E-01 -.145E+03 -.349E+01 0.580E-02 0.472E+00 0.430E+00 -.520E-05 0.265E-04 -.125E-03 0.352E+00 0.862E+02 -.365E+01 -.359E+00 -.865E+02 0.320E+01 0.237E-01 0.350E+00 0.507E+00 0.127E-04 0.155E-03 -.144E-03 -.222E+00 0.145E+03 -.251E+01 0.188E+00 -.145E+03 0.299E+01 0.278E-01 0.525E+00 -.423E+00 -.888E-05 0.300E-04 0.155E-03 0.265E-01 0.918E+02 -.133E+01 0.213E-01 -.913E+02 0.127E+01 -.600E-01 -.478E+00 0.649E-01 -.104E-04 0.156E-03 0.193E-03 0.772E+01 0.392E+00 0.454E+02 -.710E+01 -.537E+00 -.480E+02 -.572E+00 0.838E+00 0.320E+01 0.154E-03 0.255E-02 0.112E-02 -.117E+02 -.373E+02 -.337E+02 0.111E+02 0.364E+02 0.354E+02 0.795E+00 0.936E+00 -.193E+01 -.803E-04 0.193E-02 0.130E-03 0.533E+00 0.354E+02 0.455E+00 -.620E+00 -.343E+02 -.146E+01 0.106E+00 -.105E+01 0.980E+00 0.167E-04 0.271E-03 0.778E-04 -.269E+01 0.212E+03 0.509E+02 0.268E+01 -.211E+03 -.525E+02 0.429E-02 -.101E+01 0.165E+01 0.539E-05 -.435E-03 0.352E-04 -.145E+01 0.318E+02 -.206E+01 0.157E+01 -.312E+02 0.274E+01 -.628E-01 -.644E+00 -.686E+00 -.345E-04 0.255E-03 -.513E-04 -.272E+01 0.213E+03 -.504E+02 0.272E+01 -.212E+03 0.519E+02 0.448E-03 -.128E+01 -.149E+01 0.167E-05 -.498E-03 -.104E-03 -.122E+00 0.144E+03 0.338E+01 0.862E-01 -.144E+03 -.358E+01 0.340E-01 0.255E+00 0.129E+00 0.624E-05 0.677E-04 -.124E-03 0.692E+00 0.912E+02 0.202E+01 -.661E+00 -.908E+02 -.186E+01 -.523E-01 -.490E+00 -.134E+00 0.445E-06 0.153E-03 -.166E-03 -.925E-01 0.143E+03 -.337E+01 0.626E-01 -.144E+03 0.364E+01 0.234E-01 0.341E+00 -.230E+00 0.370E-05 0.724E-04 0.862E-04 -.170E+00 0.860E+02 0.298E+01 0.157E+00 -.863E+02 -.261E+01 0.993E-02 0.326E+00 -.440E+00 -.743E-05 0.152E-03 0.116E-03 0.107E+02 -.271E+02 0.335E+02 -.110E+02 0.261E+02 -.350E+02 0.466E+00 0.941E+00 0.171E+01 0.724E-04 0.178E-02 -.115E-03 -.556E+01 0.272E+01 -.449E+02 0.570E+01 -.341E+01 0.479E+02 -.134E+00 0.521E+00 -.300E+01 -.253E-03 0.256E-02 -.117E-02 0.279E+01 0.310E+02 -.408E+00 -.275E+01 -.303E+02 0.155E+00 -.648E-01 -.854E+00 0.263E+00 0.398E-04 0.844E-03 0.174E-03 -.283E+01 0.215E+03 0.507E+02 0.283E+01 -.214E+03 -.522E+02 -.340E-02 -.133E+01 0.153E+01 0.606E-05 -.466E-03 0.135E-03 -.171E+01 0.317E+02 -.358E+00 0.164E+01 -.311E+02 0.632E+00 0.602E-01 -.607E+00 -.189E+00 -.567E-04 0.809E-03 -.192E-03 -.275E+01 0.213E+03 -.518E+02 0.274E+01 -.212E+03 0.534E+02 0.587E-02 -.113E+01 -.158E+01 -.673E-06 -.369E-03 -.321E-04 0.693E+01 -.350E+03 -.385E+02 -.884E+01 0.351E+03 0.385E+02 0.187E+01 0.662E-01 0.594E-02 -.364E-02 0.415E-02 -.410E-02 -.143E+02 -.180E+03 0.170E+02 0.217E+02 0.177E+03 -.131E+00 -.759E+01 0.364E+01 -.171E+02 0.131E-02 0.863E-02 0.267E-02 0.645E+01 -.436E+03 0.192E+01 0.157E+02 0.457E+03 0.402E+01 -.221E+02 -.213E+02 -.593E+01 0.111E-03 0.366E-02 -.405E-04 0.259E+02 0.626E+03 0.499E+02 -.495E+02 -.647E+03 -.563E+02 0.236E+02 0.210E+02 0.638E+01 0.545E-04 -.113E-02 0.137E-04 0.261E+02 0.628E+03 -.500E+02 -.499E+02 -.649E+03 0.566E+02 0.238E+02 0.210E+02 -.656E+01 0.334E-04 -.162E-02 -.269E-03 -.716E+01 -.425E+03 0.800E+01 0.305E+02 0.446E+03 -.144E+02 -.233E+02 -.205E+02 0.644E+01 -.496E-05 0.385E-02 -.104E-03 -.492E+01 -.385E+03 -.109E+03 0.342E+02 0.397E+03 0.125E+03 -.294E+02 -.133E+02 -.153E+02 0.139E-02 0.565E-02 -.222E-02 0.263E+02 0.628E+03 0.506E+02 -.502E+02 -.648E+03 -.571E+02 0.239E+02 0.210E+02 0.646E+01 0.282E-04 -.153E-02 0.393E-03 0.258E+02 0.621E+03 -.501E+02 -.495E+02 -.642E+03 0.560E+02 0.237E+02 0.203E+02 -.584E+01 0.696E-04 -.995E-03 -.165E-03 0.208E+02 -.287E+03 0.269E+02 -.448E+02 0.283E+03 -.971E+00 0.239E+02 0.364E+01 -.259E+02 -.737E-03 0.533E-02 0.123E-02 -.517E+02 -.445E+03 -.138E+02 0.737E+02 0.467E+03 0.201E+02 -.220E+02 -.221E+02 -.637E+01 -.332E-03 0.401E-02 0.387E-03 0.258E+02 0.626E+03 0.501E+02 -.494E+02 -.647E+03 -.564E+02 0.236E+02 0.211E+02 0.634E+01 0.333E-04 -.108E-02 0.208E-04 0.262E+02 0.627E+03 -.498E+02 -.500E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.650E+01 0.288E-04 -.163E-02 -.279E-03 -.421E+02 -.449E+03 0.917E+01 0.646E+02 0.470E+03 -.160E+02 -.225E+02 -.207E+02 0.682E+01 -.251E-03 0.360E-02 0.105E-03 -.148E+02 -.199E+03 -.214E+02 0.148E+02 0.193E+03 0.433E+01 0.181E-01 0.616E+01 0.170E+02 -.166E-02 0.811E-02 -.261E-02 0.261E+02 0.628E+03 0.507E+02 -.499E+02 -.648E+03 -.572E+02 0.238E+02 0.209E+02 0.646E+01 0.145E-04 -.153E-02 0.404E-03 0.261E+02 0.623E+03 -.504E+02 -.498E+02 -.644E+03 0.564E+02 0.237E+02 0.207E+02 -.599E+01 0.540E-04 -.100E-02 -.171E-03 0.406E+02 -.846E+02 0.318E+02 -.457E+02 0.855E+02 -.363E+02 0.510E+01 -.901E+00 0.450E+01 -.197E-04 0.551E-03 -.187E-04 -.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.790E+00 -.467E+01 0.258E-04 -.158E-03 0.808E-05 -.417E+02 0.110E+03 0.313E+02 0.470E+02 -.111E+03 -.360E+02 -.530E+01 0.849E+00 0.471E+01 0.598E-04 -.265E-03 -.506E-04 0.425E+02 -.855E+02 -.283E+02 -.477E+02 0.866E+02 0.328E+02 0.520E+01 -.113E+01 -.442E+01 -.631E-04 0.592E-03 0.819E-04 0.467E+02 -.991E+02 0.244E+02 -.516E+02 0.103E+03 -.300E+02 0.480E+01 -.409E+01 0.547E+01 0.230E-03 0.828E-03 -.274E-03 -.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.859E+00 -.470E+01 0.534E-04 -.260E-03 0.757E-04 -.413E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.871E+00 0.464E+01 0.370E-04 -.157E-03 -.454E-04 -.330E+02 -.123E+03 0.295E+02 0.382E+02 0.130E+03 -.306E+02 -.503E+01 -.650E+01 0.100E+01 0.266E-04 0.872E-03 0.202E-03 0.370E+02 -.808E+02 0.308E+02 -.422E+02 0.816E+02 -.352E+02 0.514E+01 -.782E+00 0.444E+01 -.765E-04 0.611E-03 -.143E-04 -.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.356E+02 -.527E+01 0.837E+00 -.468E+01 0.225E-04 -.163E-03 0.320E-05 -.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.856E+00 0.470E+01 0.578E-04 -.267E-03 -.519E-04 0.350E+02 -.855E+02 -.329E+02 -.401E+02 0.865E+02 0.374E+02 0.508E+01 -.104E+01 -.449E+01 -.834E-04 0.572E-03 0.435E-04 -.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.839E+00 -.471E+01 0.511E-04 -.261E-03 0.715E-04 -.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.351E+02 -.526E+01 0.827E+00 0.466E+01 0.418E-04 -.156E-03 -.547E-04 0.662E+01 -.546E+02 -.765E+01 -.654E+01 0.481E+02 0.747E+01 -.635E-01 0.695E+01 0.248E+00 0.204E-03 -.186E-02 -.291E-03 0.603E+02 -.557E+03 -.107E+03 -.678E+02 0.570E+03 0.111E+03 0.718E+01 -.136E+02 -.360E+01 0.172E-02 0.488E-03 -.173E-02 -.222E+03 -.795E+03 -.706E+02 0.265E+03 0.812E+03 0.616E+02 -.433E+02 -.170E+02 0.894E+01 -.531E-02 0.201E-02 -.281E-02 0.885E+02 -.803E+03 0.355E+03 -.982E+02 0.816E+03 -.398E+03 0.971E+01 -.128E+02 0.431E+02 0.348E-02 0.222E-02 0.537E-02 0.431E+02 -.800E+03 -.331E+03 -.549E+02 0.817E+03 0.374E+03 0.118E+02 -.175E+02 -.434E+02 -.197E-02 0.191E-02 -.697E-02 0.205E+03 -.742E+03 -.130E+02 -.239E+03 0.750E+03 0.262E+02 0.341E+02 -.834E+01 -.133E+02 0.546E-02 0.335E-02 0.215E-02 0.224E+02 -.828E+03 -.394E+02 -.229E+02 0.875E+03 0.413E+02 0.415E+00 -.476E+02 -.190E+01 0.478E-03 -.729E-02 -.957E-03 -.235E+03 -.797E+03 0.260E+03 0.260E+03 0.808E+03 -.270E+03 -.245E+02 -.113E+02 0.946E+01 -.614E-02 0.114E-02 0.121E-01 ----------------------------------------------------------------------------------------------- -.630E+02 0.522E+02 0.356E+02 0.000E+00 -.455E-12 0.171E-12 0.631E+02 -.522E+02 -.355E+02 -.141E-02 0.637E-01 0.603E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50636 7.78880 0.68388 0.010810 -0.008891 -0.036055 6.51215 9.75507 4.81804 -0.009118 0.005210 0.026702 0.75909 7.78361 2.08788 0.008150 0.000106 0.044366 0.75991 9.71192 3.44231 0.017604 0.002899 0.011352 6.56587 13.70819 4.73423 0.056846 0.015151 0.137779 0.80536 13.63382 3.34425 -0.123625 -0.057135 -0.157587 6.51521 11.61750 0.71432 0.026809 0.023009 -0.044177 6.47795 5.81582 4.79031 0.006917 0.009040 0.032863 0.76973 11.62092 2.09795 -0.012760 0.041110 0.062052 0.72957 5.79708 3.40246 0.005713 0.002964 -0.022882 2.60687 16.76787 5.60307 0.473535 -0.594793 -0.045029 6.50903 7.79848 6.12351 0.001574 -0.008330 -0.042797 6.51050 9.72731 10.17712 0.032079 0.018909 0.023266 0.76163 7.82300 7.51997 0.006491 0.021757 0.056752 0.76720 9.81154 8.80845 0.008160 0.015323 -0.080188 6.51131 13.60728 10.28400 0.043954 0.066891 0.100201 0.77789 13.74201 8.94711 0.129243 0.344707 -0.140246 6.52136 11.74949 6.09433 -0.006782 0.040277 -0.049389 6.47806 5.79737 10.21439 0.005308 0.004514 0.024352 0.76695 11.81716 7.50408 0.016460 0.012125 0.041826 0.73224 5.82302 8.83354 0.006180 0.025839 -0.041226 2.67476 7.78992 0.68367 -0.002616 -0.021228 -0.044737 2.67512 9.77869 4.81736 0.016327 0.023932 0.058608 4.59048 7.79048 2.08678 -0.007045 0.016628 0.055588 4.59622 9.71655 3.44854 -0.012417 0.025647 0.001428 2.73856 13.70501 4.67362 0.042467 0.696625 0.520187 4.65355 13.64913 3.34800 0.138487 -0.000784 -0.149674 2.69363 11.61310 0.73425 0.018874 -0.005434 -0.025649 2.64611 5.81331 4.78773 -0.000572 0.036009 0.044198 4.61308 11.63430 2.11214 0.054311 0.006610 -0.014576 4.56257 5.80516 3.40337 -0.000820 0.000197 -0.024445 2.67413 7.80516 6.11900 -0.002034 0.025569 -0.069438 2.68304 9.73301 10.18408 -0.021706 -0.025559 0.027699 4.59025 7.80744 7.51553 -0.006900 -0.000164 0.038356 4.59442 9.78235 8.80720 -0.002632 0.009240 -0.070545 2.67450 13.59005 10.31052 0.092574 -0.036683 0.144361 4.58226 13.66398 8.94061 0.004904 -0.169521 -0.022608 2.68340 11.79582 6.09219 -0.027868 -0.169806 0.009764 2.64821 5.79655 10.21553 -0.003052 0.011896 0.029857 4.60025 11.76523 7.49372 -0.006807 0.019609 0.084394 4.56249 5.81427 8.83075 0.001072 0.003790 -0.032809 4.58349 16.69154 8.07737 -0.038759 0.523349 0.010245 2.85683 15.10479 5.57344 -0.261678 0.189379 -0.256927 0.85453 14.93146 2.28002 0.022502 0.025167 0.006892 2.56351 4.51153 5.85975 0.006860 0.021854 0.002335 0.64508 4.48700 2.34109 0.004567 0.002309 -0.001371 2.79339 14.91074 0.50597 0.016460 -0.014623 0.012809 1.06504 15.28430 8.37737 -0.042700 -0.707938 0.155371 2.56183 4.49096 0.44428 0.002839 -0.003588 0.004369 0.64732 4.53989 7.74005 0.004943 0.002519 0.001310 6.60718 14.99997 5.78004 -0.130933 -0.330216 0.027134 4.70818 14.96788 2.30584 0.027125 -0.061180 0.007173 6.39296 4.51527 5.86303 0.005712 -0.001237 0.001652 4.47918 4.49702 2.33991 0.003395 -0.005507 -0.002231 6.59972 14.93490 0.48015 -0.025071 -0.015612 -0.013412 4.58668 15.06992 8.08354 -0.019042 0.093346 -0.090399 6.39439 4.49161 0.44273 0.000496 -0.006936 0.005442 4.47828 4.52568 7.74373 0.009382 -0.000070 0.000748 0.09063 15.02789 1.62656 -0.030118 -0.020822 -0.000453 7.15293 4.43520 6.51638 -0.003499 -0.001409 -0.004601 1.40328 4.39961 1.68831 -0.002038 -0.000655 0.003947 2.02199 15.03992 1.14256 -0.029487 0.024391 0.024052 0.48508 15.73243 7.73813 -0.118110 0.175396 -0.111042 7.15233 4.40264 1.09557 -0.000255 -0.001049 -0.003171 1.40961 4.44800 7.09090 -0.002893 0.004493 0.006308 7.21312 15.74890 5.63627 0.135829 0.303235 -0.112568 3.93674 15.04697 1.65719 -0.011252 0.029193 -0.016606 3.32310 4.42513 6.51246 -0.003327 0.007365 -0.005993 5.23735 4.40854 1.68738 -0.000702 -0.002949 0.000704 5.83893 15.05149 1.13458 -0.009623 0.002200 0.004179 3.32002 4.40477 1.09709 0.000806 -0.002768 -0.000888 5.23933 4.44019 7.09201 -0.003206 -0.002375 0.006228 3.32926 19.06846 7.13613 0.023171 0.370884 0.064837 3.43232 17.43378 7.01270 -0.333542 -0.218332 0.283427 6.07125 17.19860 7.77454 -0.212302 -0.117800 -0.022987 2.25395 17.19620 4.08418 0.014889 0.105061 0.268251 4.20347 17.22789 9.53128 0.013048 -0.117997 0.039753 1.05037 16.91372 6.16842 0.113532 -0.090818 -0.169933 3.31782 20.04619 7.17367 -0.042810 -0.161718 0.002021 4.31834 17.44883 5.34034 -0.062306 -0.421794 -0.588497 ----------------------------------------------------------------------------------- total drift: 0.027372 0.010627 0.044248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3177407255 eV energy without entropy= -445.2876649180 energy(sigma->0) = -445.30771546 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.705 0.920 0.160 1.786 6 0.710 0.927 0.153 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.594 0.879 0.451 1.925 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.724 0.916 0.059 1.699 16 0.711 0.927 0.151 1.789 17 0.706 0.917 0.159 1.781 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.910 0.054 1.690 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.724 0.919 0.060 1.703 24 0.724 0.925 0.057 1.706 25 0.723 0.931 0.062 1.716 26 0.704 0.916 0.162 1.783 27 0.711 0.927 0.153 1.791 28 0.726 0.944 0.060 1.729 29 0.706 0.914 0.148 1.768 30 0.726 0.939 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.923 0.057 1.705 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.933 0.153 1.797 37 0.705 0.920 0.168 1.793 38 0.725 0.917 0.055 1.697 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.626 0.950 0.483 2.059 43 1.237 2.947 0.005 4.188 44 1.247 2.937 0.009 4.193 45 1.247 2.931 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.193 48 1.248 2.931 0.010 4.190 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.245 2.942 0.010 4.197 52 1.248 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.934 0.009 4.191 56 1.236 2.978 0.005 4.219 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 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.154 67 0.136 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.133 0.007 0.000 0.140 74 1.034 1.998 0.008 3.040 75 1.474 3.747 0.006 5.227 76 1.474 3.747 0.005 5.227 77 1.475 3.746 0.006 5.227 78 1.471 3.750 0.004 5.226 79 1.471 3.743 0.007 5.221 80 1.492 3.648 0.004 5.144 -------------------------------------------------- tot 61.83 110.24 4.97 177.04 total amount of memory used by VASP MPI-rank0 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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): 806.754 User time (sec): 804.894 System time (sec): 1.860 Elapsed time (sec): 806.785 Maximum memory used (kb): 1587292. Average memory used (kb): N/A Minor page faults: 188079 Major page faults: 0 Voluntary context switches: 8296