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 14:13:06 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.849 0.458 0.066- 13 2.34 30 2.36 16 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.335 0.659 0.527- 76 1.59 78 1.62 43 1.64 74 1.65 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 7 2.36 17 2.36 37 2.37 17 0.099 0.542 0.823- 48 1.63 16 2.36 36 2.37 20 2.41 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.41 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36 26 0.354 0.541 0.435- 43 1.63 27 2.37 6 2.37 38 2.39 27 0.606 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39 42 0.600 0.661 0.739- 77 1.60 75 1.61 74 1.65 56 1.66 43 0.358 0.595 0.518- 26 1.63 11 1.64 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.129 0.599 0.755- 63 0.98 17 1.63 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 0.852 0.594 0.526- 66 0.99 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.594 0.595 0.743- 37 1.64 42 1.66 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.036 0.623 0.730- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.944 0.621 0.522- 51 0.99 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.440 0.743 0.652- 79 1.03 74 0.463 0.684 0.634- 11 1.65 42 1.65 75 0.803 0.675 0.721- 42 1.61 76 0.361 0.678 0.388- 11 1.59 77 0.555 0.680 0.876- 42 1.60 78 0.129 0.668 0.555- 11 1.62 79 0.420 0.782 0.674- 73 1.03 80 0.591 0.747 0.508- 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) 0.848348590 0.307134540 0.062921860 0.848704560 0.385132560 0.444572280 0.098281530 0.307000830 0.192994970 0.098450120 0.383149790 0.317866970 0.855759180 0.541405500 0.436734940 0.103501130 0.537381310 0.307209300 0.848510790 0.458287450 0.065626830 0.844908800 0.229317020 0.442177850 0.099267060 0.458324460 0.192719880 0.094804620 0.228572040 0.313939050 0.334629740 0.658942640 0.527168820 0.848714000 0.307668230 0.564498450 0.849112090 0.383669960 0.939011040 0.098604450 0.308115860 0.693907910 0.099444010 0.386186090 0.812594480 0.848695070 0.537125230 0.949457440 0.099088880 0.542203680 0.822647280 0.850046610 0.464017910 0.561714640 0.844976320 0.228520570 0.942700030 0.099054250 0.464929050 0.692753750 0.095008640 0.229416270 0.814836600 0.348328030 0.307098850 0.062973050 0.349068220 0.384869730 0.444055790 0.598376580 0.307153930 0.192954230 0.599268230 0.383199980 0.317910440 0.354341680 0.540844940 0.435297370 0.605967740 0.538480520 0.308603020 0.350738550 0.458304970 0.066652870 0.344914080 0.229076470 0.442046320 0.600552760 0.458896530 0.194805850 0.594929670 0.228696400 0.313883190 0.348352730 0.307434310 0.564374700 0.349542200 0.383742820 0.939520070 0.598498500 0.307865070 0.693492430 0.599277360 0.385837150 0.812253710 0.348465410 0.536719870 0.950888570 0.596872320 0.540368280 0.822486900 0.349748290 0.463602440 0.562628580 0.344915740 0.228499700 0.942805310 0.600223900 0.464309010 0.692513970 0.594909420 0.229264720 0.814826470 0.600222620 0.661010490 0.739065960 0.358158260 0.594618280 0.518161590 0.111874180 0.589511510 0.211489840 0.333865560 0.177847750 0.541179340 0.083588400 0.176936780 0.215923610 0.362406630 0.588716360 0.046446480 0.128656050 0.598908890 0.754764070 0.333691130 0.176979320 0.041127420 0.083891790 0.178632540 0.714476760 0.852428620 0.594168440 0.525872650 0.614122760 0.589760600 0.211090030 0.833736460 0.178147720 0.541478510 0.583900240 0.177071550 0.215839200 0.861948850 0.589358270 0.044445920 0.593718890 0.595483240 0.743347000 0.833848710 0.177020780 0.041071850 0.583753560 0.178401170 0.714680540 0.012151260 0.593572100 0.151215050 0.933049830 0.174755340 0.601597100 0.182695490 0.173337200 0.155860410 0.262206460 0.593604080 0.106068520 0.035639870 0.623377300 0.730378000 0.932870150 0.173441500 0.101237590 0.183391370 0.175025570 0.654591940 0.943912760 0.621472300 0.522085740 0.513452660 0.593866590 0.151382530 0.433064820 0.174426680 0.601352450 0.682916900 0.173468500 0.155686500 0.762539880 0.593842150 0.104789810 0.432795140 0.173413870 0.101209880 0.683185010 0.174929580 0.654678300 0.439629780 0.743343780 0.651625860 0.463409410 0.684112970 0.634097200 0.803419430 0.674858270 0.721129540 0.361473580 0.678070970 0.388482490 0.555280750 0.680264360 0.876181120 0.128987080 0.668478430 0.555124480 0.420197960 0.782442230 0.673507190 0.590758490 0.746990170 0.508481630 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) 0.84834859 0.30713454 0.06292186 0.84870456 0.38513256 0.44457228 0.09828153 0.30700083 0.19299497 0.09845012 0.38314979 0.31786697 0.85575918 0.54140550 0.43673494 0.10350113 0.53738131 0.30720930 0.84851079 0.45828745 0.06562683 0.84490880 0.22931702 0.44217785 0.09926706 0.45832446 0.19271988 0.09480462 0.22857204 0.31393905 0.33462974 0.65894264 0.52716882 0.84871400 0.30766823 0.56449845 0.84911209 0.38366996 0.93901104 0.09860445 0.30811586 0.69390791 0.09944401 0.38618609 0.81259448 0.84869507 0.53712523 0.94945744 0.09908888 0.54220368 0.82264728 0.85004661 0.46401791 0.56171464 0.84497632 0.22852057 0.94270003 0.09905425 0.46492905 0.69275375 0.09500864 0.22941627 0.81483660 0.34832803 0.30709885 0.06297305 0.34906822 0.38486973 0.44405579 0.59837658 0.30715393 0.19295423 0.59926823 0.38319998 0.31791044 0.35434168 0.54084494 0.43529737 0.60596774 0.53848052 0.30860302 0.35073855 0.45830497 0.06665287 0.34491408 0.22907647 0.44204632 0.60055276 0.45889653 0.19480585 0.59492967 0.22869640 0.31388319 0.34835273 0.30743431 0.56437470 0.34954220 0.38374282 0.93952007 0.59849850 0.30786507 0.69349243 0.59927736 0.38583715 0.81225371 0.34846541 0.53671987 0.95088857 0.59687232 0.54036828 0.82248690 0.34974829 0.46360244 0.56262858 0.34491574 0.22849970 0.94280531 0.60022390 0.46430901 0.69251397 0.59490942 0.22926472 0.81482647 0.60022262 0.66101049 0.73906596 0.35815826 0.59461828 0.51816159 0.11187418 0.58951151 0.21148984 0.33386556 0.17784775 0.54117934 0.08358840 0.17693678 0.21592361 0.36240663 0.58871636 0.04644648 0.12865605 0.59890889 0.75476407 0.33369113 0.17697932 0.04112742 0.08389179 0.17863254 0.71447676 0.85242862 0.59416844 0.52587265 0.61412276 0.58976060 0.21109003 0.83373646 0.17814772 0.54147851 0.58390024 0.17707155 0.21583920 0.86194885 0.58935827 0.04444592 0.59371889 0.59548324 0.74334700 0.83384871 0.17702078 0.04107185 0.58375356 0.17840117 0.71468054 0.01215126 0.59357210 0.15121505 0.93304983 0.17475534 0.60159710 0.18269549 0.17333720 0.15586041 0.26220646 0.59360408 0.10606852 0.03563987 0.62337730 0.73037800 0.93287015 0.17344150 0.10123759 0.18339137 0.17502557 0.65459194 0.94391276 0.62147230 0.52208574 0.51345266 0.59386659 0.15138253 0.43306482 0.17442668 0.60135245 0.68291690 0.17346850 0.15568650 0.76253988 0.59384215 0.10478981 0.43279514 0.17341387 0.10120988 0.68318501 0.17492958 0.65467830 0.43962978 0.74334378 0.65162586 0.46340941 0.68411297 0.63409720 0.80341943 0.67485827 0.72112954 0.36147358 0.67807097 0.38848249 0.55528075 0.68026436 0.87618112 0.12898708 0.66847843 0.55512448 0.42019796 0.78244223 0.67350719 0.59075849 0.74699017 0.50848163 position of ions in cartesian coordinates (Angst): 6.50098008 7.77855079 0.68190056 6.50370791 9.75394424 4.81794539 0.75314119 7.77516442 2.09153667 0.75443311 9.70372821 3.44480700 6.55776817 13.71174397 4.73301010 0.79313951 13.60982653 3.32930706 6.50222303 11.60667962 0.71121502 6.47462063 5.80772871 4.79199633 0.76069341 11.60761694 2.08855545 0.72649728 5.78886120 3.40223911 2.56430116 16.68851309 5.71306557 6.50378025 7.79206713 6.11761647 6.50683086 9.71690214 10.17630678 0.75561576 7.80340389 7.52006044 0.76204939 9.78062615 8.80629765 6.50363519 13.60334100 10.28951714 0.75932800 13.73195884 8.91524246 6.51399218 11.75181039 6.08744760 6.47513804 5.78755766 10.21628533 0.75906262 11.77488611 7.50755250 0.72806071 5.81024234 8.83059609 2.66927253 7.77764689 0.68245532 2.67494468 9.74728776 4.81234805 4.58541957 7.77904186 2.09109516 4.59225237 9.70499933 3.44527809 2.71535573 13.69754712 4.71743078 4.64359139 13.63766535 3.34441116 2.68774458 11.60712333 0.72233448 2.64311109 5.80163649 4.79057090 4.60209586 11.62210530 2.11116165 4.55900555 5.79201077 3.40163374 2.66946181 7.78614282 6.11627536 2.67857683 9.71874741 10.18182327 4.58635386 7.79705234 7.51555777 4.59232234 9.77178883 8.80260464 2.67032528 13.59307477 10.30502666 4.57389228 13.68547513 8.91350438 2.68015612 11.74128812 6.09735220 2.64312381 5.78702910 10.21742627 4.59957577 11.75918285 7.50495395 4.55885038 5.80640415 8.83048631 4.59956596 16.74088387 8.00944997 2.74460256 15.05942148 5.61545187 0.85730303 14.93008640 2.29197038 2.55844517 4.50420769 5.86490121 0.64054627 4.48113628 2.34002030 2.77715825 14.90994828 0.50335258 0.98590418 15.16808633 8.17957447 2.55710850 4.48221365 0.44570854 0.64287118 4.52408343 7.74297041 6.53224576 15.04802875 5.69901863 4.70608412 14.93639491 2.28763754 6.38900587 4.51180479 5.86814340 4.47448593 4.48454949 2.33910553 6.60520023 14.92620542 0.48167199 4.54972723 15.08132763 8.05584471 6.38986605 4.48326368 0.44510632 4.47336191 4.51822371 7.74517883 0.09311632 15.03292572 1.63875681 7.15005415 4.42588869 6.51966419 1.40001381 4.38997259 1.68909979 2.00931432 15.03373565 1.14949213 0.27311189 15.78777818 7.91529628 7.14867725 4.39261412 1.09713808 1.40534641 4.43273259 7.09398305 7.23329787 15.73953176 5.65797891 3.93463908 15.04038403 1.64057184 3.31861902 4.41756498 6.51701285 5.23326050 4.39329792 1.68721508 5.84341935 15.03976506 1.13563442 3.31655244 4.39191435 1.09683778 5.23531505 4.43030153 7.09491895 3.36892697 18.82607324 7.06183887 3.55115265 17.32598190 6.87187622 6.15668343 17.09159552 7.81506832 2.77000819 17.17296100 4.21008575 4.25517192 17.22851123 9.49540260 0.98844089 16.93001841 6.01602832 3.22001899 19.81628841 7.29897253 4.52704138 18.91842244 5.51054763 -------------------------------------------------------------------------------------------------------- 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 810205. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9190. 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 2343 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2090052E+04 (-0.1161139E+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 = 22716.11628245 -Hartree energ DENC = -36895.53347234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66735429 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00183956 eigenvalues EBANDS = -540.28764509 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.05171175 eV energy without entropy = 2090.04987219 energy(sigma->0) = 2090.05109856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2230219E+04 (-0.2138210E+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 = 22716.11628245 -Hartree energ DENC = -36895.53347234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66735429 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01312603 eigenvalues EBANDS = -2770.49149972 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.16710846 eV energy without entropy = -140.15398243 energy(sigma->0) = -140.16273312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3259513E+03 (-0.3225168E+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 = 22716.11628245 -Hartree energ DENC = -36895.53347234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66735429 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02747791 eigenvalues EBANDS = -3096.42840468 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.11836531 eV energy without entropy = -466.09088739 energy(sigma->0) = -466.10920600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1243009E+02 (-0.1237966E+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 = 22716.11628245 -Hartree energ DENC = -36895.53347234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66735429 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03024200 eigenvalues EBANDS = -3108.85572887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.54845358 eV energy without entropy = -478.51821158 energy(sigma->0) = -478.53837291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4331650E+00 (-0.4329500E+00) number of electron 326.0000062 magnetization augmentation part 12.2524358 magnetization Broyden mixing: rms(total) = 0.43120E+01 rms(broyden)= 0.43088E+01 rms(prec ) = 0.45066E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -36895.53347234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66735429 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03025089 eigenvalues EBANDS = -3109.28888499 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.98161860 eV energy without entropy = -478.95136771 energy(sigma->0) = -478.97153497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3173634E+02 (-0.1461571E+02) number of electron 326.0000037 magnetization augmentation part 8.4815536 magnetization Broyden mixing: rms(total) = 0.37637E+01 rms(broyden)= 0.37606E+01 rms(prec ) = 0.40297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6015 0.6015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37292.18609522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34521980 PAW double counting = 19967.42850899 -19298.66713461 entropy T*S EENTRO = -0.00977003 eigenvalues EBANDS = -2701.15416909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.24528351 eV energy without entropy = -447.23551348 energy(sigma->0) = -447.24202683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6909190E+01 (-0.2849745E+02) number of electron 326.0000074 magnetization augmentation part 9.4183134 magnetization Broyden mixing: rms(total) = 0.20625E+01 rms(broyden)= 0.20589E+01 rms(prec ) = 0.21742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7851 1.1592 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37324.28814952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36291090 PAW double counting = 24156.86636016 -23486.82621237 entropy T*S EENTRO = -0.03247318 eigenvalues EBANDS = -2677.23506643 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.15447377 eV energy without entropy = -454.12200059 energy(sigma->0) = -454.14364938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.5963355E+01 (-0.8407509E+00) number of electron 326.0000075 magnetization augmentation part 9.4939164 magnetization Broyden mixing: rms(total) = 0.12591E+01 rms(broyden)= 0.12587E+01 rms(prec ) = 0.13636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 0.4670 0.9582 2.0783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37365.08691264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.61688752 PAW double counting = 29342.47536097 -28673.02268638 entropy T*S EENTRO = -0.00668717 eigenvalues EBANDS = -2634.16523801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.19111906 eV energy without entropy = -448.18443189 energy(sigma->0) = -448.18889000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2342487E+01 (-0.1811184E+01) number of electron 326.0000071 magnetization augmentation part 8.9193836 magnetization Broyden mixing: rms(total) = 0.10483E+01 rms(broyden)= 0.10424E+01 rms(prec ) = 0.11120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 2.0594 0.9895 0.4393 0.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37392.94465401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74864943 PAW double counting = 35300.06849384 -34631.68798956 entropy T*S EENTRO = 0.02669262 eigenvalues EBANDS = -2609.05798139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84863242 eV energy without entropy = -445.87532504 energy(sigma->0) = -445.85752996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.8624257E+00 (-0.3243665E+00) number of electron 326.0000067 magnetization augmentation part 8.8903157 magnetization Broyden mixing: rms(total) = 0.10145E+01 rms(broyden)= 0.10142E+01 rms(prec ) = 0.10799E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 1.9458 0.9800 0.4642 0.5473 0.5473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37393.47979187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75254388 PAW double counting = 35371.29668901 -34702.70801775 entropy T*S EENTRO = 0.01464512 eigenvalues EBANDS = -2607.86043181 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.98620675 eV energy without entropy = -445.00085187 energy(sigma->0) = -444.99108846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.8420652E+00 (-0.3898240E+00) number of electron 326.0000070 magnetization augmentation part 9.2568492 magnetization Broyden mixing: rms(total) = 0.30240E+00 rms(broyden)= 0.29301E+00 rms(prec ) = 0.33871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 1.9565 0.9553 0.9553 0.4567 0.6417 0.6417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37391.57993782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13459169 PAW double counting = 34667.38577937 -33998.38841249 entropy T*S EENTRO = -0.05580583 eigenvalues EBANDS = -2608.63851307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14414150 eV energy without entropy = -444.08833567 energy(sigma->0) = -444.12553956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1872443E-01 (-0.1315704E+00) number of electron 326.0000060 magnetization augmentation part 9.0254292 magnetization Broyden mixing: rms(total) = 0.52338E+00 rms(broyden)= 0.51950E+00 rms(prec ) = 0.55240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8256 1.9736 0.6693 0.6693 0.8913 0.8913 0.4737 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37393.93470229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.73337546 PAW double counting = 34905.71057207 -34236.53514870 entropy T*S EENTRO = -0.08334179 eigenvalues EBANDS = -2607.01432848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12541707 eV energy without entropy = -444.04207528 energy(sigma->0) = -444.09763647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4807294E-01 (-0.1079473E+00) number of electron 326.0000070 magnetization augmentation part 9.1173714 magnetization Broyden mixing: rms(total) = 0.40956E+00 rms(broyden)= 0.40356E+00 rms(prec ) = 0.42397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 2.0008 1.2390 1.2390 0.7017 0.4719 0.5261 0.5261 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37394.87743234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71965270 PAW double counting = 34990.88039666 -34321.67548489 entropy T*S EENTRO = -0.01253233 eigenvalues EBANDS = -2606.11010059 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07734413 eV energy without entropy = -444.06481180 energy(sigma->0) = -444.07316668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3187306E-01 (-0.1417021E+00) number of electron 326.0000067 magnetization augmentation part 9.3282213 magnetization Broyden mixing: rms(total) = 0.43438E+00 rms(broyden)= 0.42990E+00 rms(prec ) = 0.48878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8424 2.1297 1.1043 1.1043 0.7999 0.7999 0.4524 0.4844 0.4844 0.2222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37394.38781052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93980113 PAW double counting = 34817.33409635 -34147.92760321 entropy T*S EENTRO = -0.05823316 eigenvalues EBANDS = -2607.00762443 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10921719 eV energy without entropy = -444.05098403 energy(sigma->0) = -444.08980614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.4004706E-01 (-0.1853614E+00) number of electron 326.0000063 magnetization augmentation part 9.0276857 magnetization Broyden mixing: rms(total) = 0.36569E+00 rms(broyden)= 0.36387E+00 rms(prec ) = 0.39813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8799 1.8275 1.8275 1.1624 1.1624 0.6627 0.6627 0.5543 0.4537 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37392.42287258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14162049 PAW double counting = 34964.18933707 -34294.82681883 entropy T*S EENTRO = -0.09232316 eigenvalues EBANDS = -2609.05626977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06917013 eV energy without entropy = -443.97684696 energy(sigma->0) = -444.03839574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2973625E-01 (-0.7960347E-01) number of electron 326.0000069 magnetization augmentation part 9.2629588 magnetization Broyden mixing: rms(total) = 0.23382E+00 rms(broyden)= 0.23217E+00 rms(prec ) = 0.25964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 2.3387 1.9213 1.1478 0.9321 0.9321 0.6190 0.6190 0.5443 0.4900 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37390.75089775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01489482 PAW double counting = 34777.48757271 -34107.99928285 entropy T*S EENTRO = -0.07488502 eigenvalues EBANDS = -2610.71499245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03943388 eV energy without entropy = -443.96454886 energy(sigma->0) = -444.01447221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.8026479E-02 (-0.1947487E-01) number of electron 326.0000065 magnetization augmentation part 9.1401785 magnetization Broyden mixing: rms(total) = 0.18153E+00 rms(broyden)= 0.18079E+00 rms(prec ) = 0.19176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 2.5077 1.7233 1.7233 0.9646 0.9646 0.6589 0.6589 0.6831 0.6831 0.4656 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37390.85675620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22719735 PAW double counting = 34845.99758890 -34176.49643961 entropy T*S EENTRO = -0.08606635 eigenvalues EBANDS = -2610.81508814 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03140740 eV energy without entropy = -443.94534105 energy(sigma->0) = -444.00271862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.8479688E-02 (-0.4892682E-02) number of electron 326.0000067 magnetization augmentation part 9.1624906 magnetization Broyden mixing: rms(total) = 0.57449E-01 rms(broyden)= 0.54468E-01 rms(prec ) = 0.60238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 2.4821 1.7014 1.7014 1.1541 0.8887 0.8887 0.8649 0.6137 0.6137 0.6533 0.4666 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37392.45188840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32072598 PAW double counting = 34929.72849227 -34260.26082384 entropy T*S EENTRO = -0.07416483 eigenvalues EBANDS = -2609.28342555 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02292771 eV energy without entropy = -443.94876289 energy(sigma->0) = -443.99820611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1886888E-01 (-0.6546806E-03) number of electron 326.0000067 magnetization augmentation part 9.1574791 magnetization Broyden mixing: rms(total) = 0.59043E-01 rms(broyden)= 0.58842E-01 rms(prec ) = 0.67204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9901 2.6156 1.8060 1.8060 0.9388 0.9388 1.0751 1.0751 0.6265 0.6265 0.7015 0.7015 0.4657 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37391.70209530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30576724 PAW double counting = 34925.32970114 -34255.85492025 entropy T*S EENTRO = -0.07195416 eigenvalues EBANDS = -2610.04645192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04179659 eV energy without entropy = -443.96984243 energy(sigma->0) = -444.01781187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2032690E-02 (-0.1096867E-02) number of electron 326.0000068 magnetization augmentation part 9.1837289 magnetization Broyden mixing: rms(total) = 0.79024E-02 rms(broyden)= 0.71132E-02 rms(prec ) = 0.10259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0334 2.7241 2.1910 2.1910 0.9188 0.9188 1.0159 1.0159 0.6273 0.6273 0.8517 0.7349 0.7349 0.4658 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37391.56255769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31655589 PAW double counting = 34913.43508558 -34243.95408816 entropy T*S EENTRO = -0.07479500 eigenvalues EBANDS = -2610.20218656 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04382928 eV energy without entropy = -443.96903428 energy(sigma->0) = -444.01889761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.3709014E-02 (-0.1745567E-03) number of electron 326.0000068 magnetization augmentation part 9.1836223 magnetization Broyden mixing: rms(total) = 0.36954E-01 rms(broyden)= 0.36678E-01 rms(prec ) = 0.38767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 3.0209 2.3281 2.3281 1.1752 1.1752 0.9008 0.9008 0.9335 0.9335 0.6200 0.6200 0.6605 0.6605 0.4660 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37391.50544070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33388007 PAW double counting = 34922.56639434 -34253.08900616 entropy T*S EENTRO = -0.07022839 eigenvalues EBANDS = -2610.28129410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04753829 eV energy without entropy = -443.97730990 energy(sigma->0) = -444.02412883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1222933E-02 (-0.2310614E-03) number of electron 326.0000068 magnetization augmentation part 9.1849066 magnetization Broyden mixing: rms(total) = 0.11728E-01 rms(broyden)= 0.10928E-01 rms(prec ) = 0.12889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 3.3671 2.2112 2.2112 1.4037 1.2953 1.2953 0.8803 0.8803 0.6221 0.6221 0.8216 0.6508 0.6508 0.6318 0.4660 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37391.12295167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34346741 PAW double counting = 34917.22771203 -34247.75298716 entropy T*S EENTRO = -0.07609678 eigenvalues EBANDS = -2610.66606172 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04876123 eV energy without entropy = -443.97266445 energy(sigma->0) = -444.02339563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2355173E-02 (-0.5502623E-04) number of electron 326.0000068 magnetization augmentation part 9.1896114 magnetization Broyden mixing: rms(total) = 0.13076E-01 rms(broyden)= 0.13055E-01 rms(prec ) = 0.15190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1219 3.5861 2.7455 1.8202 1.6239 1.6239 1.0148 1.0148 0.8585 0.8585 0.6219 0.6219 0.7665 0.7665 0.6605 0.6605 0.4660 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37390.60580083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32512698 PAW double counting = 34905.52665207 -34236.04744769 entropy T*S EENTRO = -0.07548556 eigenvalues EBANDS = -2611.17231804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05111640 eV energy without entropy = -443.97563084 energy(sigma->0) = -444.02595455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1107166E-02 (-0.5577942E-04) number of electron 326.0000068 magnetization augmentation part 9.1951323 magnetization Broyden mixing: rms(total) = 0.26968E-01 rms(broyden)= 0.26926E-01 rms(prec ) = 0.30301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 4.3321 2.5529 2.0036 1.6205 1.6205 1.0548 1.0548 0.8812 0.8812 0.9583 0.6228 0.6228 0.7806 0.6616 0.6616 0.6732 0.4660 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37390.30836444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31673024 PAW double counting = 34896.88786435 -34227.40907597 entropy T*S EENTRO = -0.07664568 eigenvalues EBANDS = -2611.46088872 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05222357 eV energy without entropy = -443.97557789 energy(sigma->0) = -444.02667501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.5062884E-05 (-0.1079210E-03) number of electron 326.0000068 magnetization augmentation part 9.1865035 magnetization Broyden mixing: rms(total) = 0.55945E-02 rms(broyden)= 0.54159E-02 rms(prec ) = 0.59692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 4.8179 2.5781 2.0510 2.0510 1.5058 1.5058 0.8684 0.8684 0.9372 0.9372 0.8860 0.8860 0.6225 0.6225 0.6645 0.6645 0.6693 0.4660 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37390.14795437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32245186 PAW double counting = 34904.48397439 -34235.00759754 entropy T*S EENTRO = -0.07530228 eigenvalues EBANDS = -2611.62594722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05221850 eV energy without entropy = -443.97691623 energy(sigma->0) = -444.02711775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.5931176E-03 (-0.1667352E-04) number of electron 326.0000068 magnetization augmentation part 9.1847531 magnetization Broyden mixing: rms(total) = 0.31426E-02 rms(broyden)= 0.30924E-02 rms(prec ) = 0.33476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 5.0899 2.6203 2.2262 2.1290 2.1290 1.2704 1.2704 0.8833 0.8833 0.9475 0.9475 0.6225 0.6225 0.2422 0.2422 0.4660 0.7913 0.6662 0.6662 0.6737 0.6737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37389.94646922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31789874 PAW double counting = 34906.38121503 -34236.90399256 entropy T*S EENTRO = -0.07509048 eigenvalues EBANDS = -2611.82452979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05281162 eV energy without entropy = -443.97772114 energy(sigma->0) = -444.02778146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.2213301E-03 (-0.3652030E-05) number of electron 326.0000068 magnetization augmentation part 9.1845275 magnetization Broyden mixing: rms(total) = 0.52383E-02 rms(broyden)= 0.51786E-02 rms(prec ) = 0.55352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 6.4171 2.8717 2.2128 1.8463 1.6700 1.6700 1.2262 1.0294 1.0294 0.8843 0.8843 0.6225 0.6225 0.2422 0.2422 0.8236 0.8236 0.8695 0.4660 0.6648 0.6648 0.6687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37389.92751538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31835458 PAW double counting = 34908.48138942 -34239.00403672 entropy T*S EENTRO = -0.07436359 eigenvalues EBANDS = -2611.84501792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05303295 eV energy without entropy = -443.97866937 energy(sigma->0) = -444.02824509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.8203095E-04 (-0.6479026E-05) number of electron 326.0000068 magnetization augmentation part 9.1845908 magnetization Broyden mixing: rms(total) = 0.10119E-02 rms(broyden)= 0.88244E-03 rms(prec ) = 0.94570E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 6.5321 3.0170 2.2253 2.2253 1.6629 1.6629 1.0692 1.0692 0.8804 0.8804 0.8916 0.8916 0.9964 0.6225 0.6225 0.2422 0.2422 0.4660 0.6750 0.6750 0.7142 0.7142 0.6012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37389.88642586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31851669 PAW double counting = 34908.20303783 -34238.72536540 entropy T*S EENTRO = -0.07508175 eigenvalues EBANDS = -2611.88595314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05311498 eV energy without entropy = -443.97803323 energy(sigma->0) = -444.02808773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.4436720E-04 (-0.1017471E-05) number of electron 326.0000068 magnetization augmentation part 9.1845740 magnetization Broyden mixing: rms(total) = 0.11610E-02 rms(broyden)= 0.11506E-02 rms(prec ) = 0.12234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 6.7451 3.1589 2.3571 1.8289 1.8289 1.6960 1.2061 1.2061 1.3182 0.8808 0.8808 0.9705 0.9705 0.6225 0.6225 0.2422 0.2422 0.4660 0.7862 0.7862 0.6609 0.6609 0.7073 0.6190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37389.85919021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31749855 PAW double counting = 34907.69708162 -34238.21916433 entropy T*S EENTRO = -0.07513164 eigenvalues EBANDS = -2611.91241000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05315935 eV energy without entropy = -443.97802771 energy(sigma->0) = -444.02811547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3183544E-04 (-0.5921088E-06) number of electron 326.0000068 magnetization augmentation part 9.1843678 magnetization Broyden mixing: rms(total) = 0.87931E-03 rms(broyden)= 0.87034E-03 rms(prec ) = 0.99909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 6.9743 3.2212 2.4883 2.0117 2.0117 1.4208 1.4208 1.1031 1.1031 1.0346 1.0346 0.8837 0.8837 0.7893 0.7893 0.6225 0.6225 0.2422 0.2422 0.7685 0.7685 0.4660 0.6671 0.6671 0.6540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37389.86756017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31879665 PAW double counting = 34908.70570945 -34239.22836779 entropy T*S EENTRO = -0.07497572 eigenvalues EBANDS = -2611.90495025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05319119 eV energy without entropy = -443.97821546 energy(sigma->0) = -444.02819928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2054334E-04 (-0.1794083E-06) number of electron 326.0000068 magnetization augmentation part 9.1842688 magnetization Broyden mixing: rms(total) = 0.10996E-02 rms(broyden)= 0.10980E-02 rms(prec ) = 0.12356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 7.2703 3.3329 2.4937 1.9175 1.9175 1.8411 1.3891 1.3891 1.1013 1.1013 0.8813 0.8813 1.1085 0.9123 0.9123 0.6225 0.6225 0.2422 0.2422 0.4660 0.8067 0.8067 0.6637 0.6637 0.7340 0.6394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37389.86702074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31935801 PAW double counting = 34909.08243499 -34239.60512528 entropy T*S EENTRO = -0.07494298 eigenvalues EBANDS = -2611.90607239 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05321173 eV energy without entropy = -443.97826874 energy(sigma->0) = -444.02823073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1597748E-04 (-0.3513807E-06) number of electron 326.0000068 magnetization augmentation part 9.1846596 magnetization Broyden mixing: rms(total) = 0.23170E-03 rms(broyden)= 0.22272E-03 rms(prec ) = 0.23955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 7.3645 3.4236 2.3772 2.2584 1.9615 1.9615 1.3118 1.3118 1.1188 1.1188 1.0503 1.0503 0.8841 0.8841 0.8944 0.8944 0.2422 0.2422 0.6225 0.6225 0.8863 0.4660 0.7523 0.7523 0.6661 0.6661 0.6488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37389.85875704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31918078 PAW double counting = 34908.58925853 -34239.11173256 entropy T*S EENTRO = -0.07499836 eigenvalues EBANDS = -2611.91433571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05322771 eV energy without entropy = -443.97822935 energy(sigma->0) = -444.02822825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7339346E-05 (-0.1176365E-06) number of electron 326.0000068 magnetization augmentation part 9.1846596 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22716.11628245 -Hartree energ DENC = -37389.84826854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31899775 PAW double counting = 34908.31207842 -34238.83450822 entropy T*S EENTRO = -0.07501224 eigenvalues EBANDS = -2611.92467888 atomic energy EATOM = 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0.107E+02 -.159E+02 -.436E+02 0.115E-03 -.123E-02 -.377E-03 0.194E+03 -.742E+03 0.383E+02 -.233E+03 0.754E+03 -.295E+02 0.395E+02 -.117E+02 -.892E+01 -.387E-03 -.101E-02 0.132E-03 0.873E+02 -.859E+03 -.125E+03 -.922E+02 0.898E+03 0.133E+03 0.471E+01 -.401E+02 -.767E+01 -.144E-03 -.125E-03 0.447E-03 -.160E+03 -.812E+03 0.220E+03 0.163E+03 0.816E+03 -.223E+03 -.225E+01 -.483E+01 0.266E+01 0.540E-03 -.601E-03 -.496E-05 ----------------------------------------------------------------------------------------------- -.722E+02 0.502E+02 0.199E+02 0.171E-12 -.216E-11 0.000E+00 0.722E+02 -.502E+02 -.199E+02 -.166E-03 -.144E-01 0.104E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50098 7.77855 0.68190 -0.001403 -0.000956 0.000002 6.50371 9.75394 4.81795 0.008173 -0.005218 0.006466 0.75314 7.77516 2.09154 -0.000025 0.004403 0.003141 0.75443 9.70373 3.44481 0.005005 -0.001004 -0.001178 6.55777 13.71174 4.73301 -0.007220 -0.038999 0.002056 0.79314 13.60983 3.32931 0.049732 0.040168 0.016906 6.50222 11.60668 0.71122 0.041200 0.045036 -0.059212 6.47462 5.80773 4.79200 0.001713 -0.006195 0.005514 0.76069 11.60762 2.08856 0.017533 0.004012 0.030929 0.72650 5.78886 3.40224 0.000577 -0.006777 -0.008096 2.56430 16.68851 5.71307 0.060347 -0.021322 -0.772631 6.50378 7.79207 6.11762 -0.001003 0.005023 -0.002646 6.50683 9.71690 10.17631 -0.006971 -0.027006 -0.000300 0.75562 7.80340 7.52006 0.004021 0.002546 -0.007020 0.76205 9.78063 8.80630 0.000646 0.043011 -0.013259 6.50364 13.60334 10.28952 0.071398 0.064078 -0.034146 0.75933 13.73196 8.91524 0.021454 -0.572784 0.238253 6.51399 11.75181 6.08745 0.004750 -0.003713 0.032095 6.47514 5.78756 10.21629 -0.001562 -0.005084 0.010781 0.75906 11.77489 7.50755 0.009239 0.088058 0.058824 0.72806 5.81024 8.83060 -0.000101 -0.015553 -0.002189 2.66927 7.77765 0.68246 0.002057 0.001151 0.001641 2.67494 9.74729 4.81235 -0.011590 0.044578 0.017583 4.58542 7.77904 2.09110 -0.000441 -0.014143 -0.003681 4.59225 9.70500 3.44528 -0.008344 -0.007090 -0.004837 2.71536 13.69755 4.71743 -0.008213 -0.151388 -0.065366 4.64359 13.63767 3.34441 -0.042350 0.009911 0.009112 2.68774 11.60712 0.72233 -0.028116 -0.001057 -0.029701 2.64311 5.80164 4.79057 0.000442 -0.005457 0.002788 4.60210 11.62211 2.11116 -0.009400 0.003628 -0.003943 4.55901 5.79201 3.40163 0.002276 -0.007365 -0.006238 2.66946 7.78614 6.11628 0.004326 0.021640 -0.005912 2.67858 9.71875 10.18182 0.000206 -0.013967 -0.002517 4.58635 7.79705 7.51556 0.000643 0.007048 0.007040 4.59232 9.77179 8.80260 -0.004765 0.000992 0.002968 2.67033 13.59307 10.30503 0.009258 0.019570 0.051923 4.57389 13.68548 8.91350 -0.027794 0.137213 -0.087150 2.68016 11.74129 6.09735 -0.018586 0.104500 -0.015062 2.64312 5.78703 10.21743 0.004258 -0.009615 0.007095 4.59958 11.75918 7.50495 -0.018540 0.011898 -0.000257 4.55885 5.80640 8.83049 0.000548 -0.006823 -0.006840 4.59957 16.74088 8.00945 0.461529 -0.475424 0.508040 2.74460 15.05942 5.61545 -0.182086 -0.423217 0.152129 0.85730 14.93009 2.29197 -0.033372 -0.008221 -0.010944 2.55845 4.50421 5.86490 0.007573 0.006102 0.002647 0.64055 4.48114 2.34002 0.007998 0.002495 0.000310 2.77716 14.90995 0.50335 -0.038306 -0.026871 0.026210 0.98590 15.16809 8.17957 -0.158720 0.494684 -0.290812 2.55711 4.48221 0.44571 0.008008 0.003210 0.000293 0.64287 4.52408 7.74297 0.007696 -0.000307 -0.001151 6.53225 15.04803 5.69902 0.174026 0.081336 0.029004 4.70608 14.93639 2.28764 0.007613 0.001079 -0.036111 6.38901 4.51180 5.86814 0.006545 0.002744 0.001221 4.47449 4.48455 2.33911 0.007804 0.003181 0.000325 6.60520 14.92621 0.48167 -0.001642 -0.002668 0.004532 4.54973 15.08133 8.05584 0.044010 -0.014484 0.060616 6.38987 4.48326 0.44511 0.007966 0.002537 -0.000453 4.47336 4.51822 7.74518 0.008213 0.000901 -0.000961 0.09312 15.03293 1.63876 0.004117 -0.002332 0.011602 7.15005 4.42589 6.51966 -0.003640 -0.003879 -0.004784 1.40001 4.38997 1.68910 -0.005674 -0.003900 0.004283 2.00931 15.03374 1.14949 0.043308 0.016284 -0.014732 0.27311 15.78778 7.91530 0.050090 -0.091048 0.120486 7.14868 4.39261 1.09714 -0.005278 -0.003789 -0.005880 1.40535 4.43273 7.09398 -0.003709 -0.007094 0.002141 7.23330 15.73953 5.65798 -0.184376 -0.033079 -0.055075 3.93464 15.04038 1.64057 0.001749 0.009749 0.035019 3.31862 4.41756 6.51701 -0.002354 -0.002797 -0.004097 5.23326 4.39330 1.68722 -0.005791 -0.002121 0.006254 5.84342 15.03977 1.13563 -0.035518 0.040130 0.030342 3.31655 4.39191 1.09684 -0.005402 -0.003273 -0.004634 5.23532 4.43030 7.09492 -0.003781 -0.006273 0.003463 3.36893 18.82607 7.06184 -0.211346 1.370069 0.292626 3.55115 17.32598 6.87188 0.091190 0.588990 -0.122459 6.15668 17.09160 7.81507 -0.048795 0.006705 -0.039445 2.77001 17.17296 4.21009 -0.140271 0.122738 0.005285 4.25517 17.22851 9.49540 0.020559 0.007224 -0.133407 0.98844 16.93002 6.01603 0.006377 0.003631 -0.094281 3.22002 19.81629 7.29897 -0.164045 -0.730156 0.172068 4.52704 18.91842 5.51055 0.144359 -0.659802 -0.022607 ----------------------------------------------------------------------------------- total drift: 0.027252 0.015265 -0.005471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0532350452 eV energy without entropy= -443.9782228098 energy(sigma->0) = -444.02823097 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.706 0.922 0.167 1.794 6 0.711 0.921 0.152 1.784 7 0.726 0.938 0.059 1.723 8 0.707 0.915 0.148 1.770 9 0.726 0.938 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.629 0.961 0.490 2.080 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.924 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.712 0.920 0.152 1.784 17 0.706 0.924 0.174 1.804 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.915 0.149 1.771 22 0.725 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.725 0.925 0.057 1.706 25 0.723 0.934 0.063 1.719 26 0.704 0.916 0.175 1.795 27 0.712 0.919 0.153 1.784 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.712 0.923 0.153 1.788 37 0.704 0.916 0.172 1.792 38 0.726 0.915 0.055 1.695 39 0.706 0.917 0.149 1.772 40 0.726 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.627 0.954 0.485 2.065 43 1.237 2.977 0.005 4.219 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.244 2.951 0.010 4.205 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.245 2.941 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.237 2.964 0.005 4.206 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.143 63 0.145 0.006 0.000 0.151 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.138 0.006 0.000 0.145 73 0.120 0.006 0.000 0.127 74 0.993 2.148 0.006 3.147 75 1.472 3.752 0.005 5.230 76 1.475 3.750 0.006 5.231 77 1.474 3.748 0.006 5.228 78 1.472 3.755 0.005 5.231 79 1.475 3.711 0.005 5.192 80 1.495 3.571 0.000 5.067 -------------------------------------------------- tot 61.82 110.39 5.04 177.26 total amount of memory used by VASP MPI-rank0 810205. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9190. 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): 839.528 User time (sec): 837.288 System time (sec): 2.240 Elapsed time (sec): 839.725 Maximum memory used (kb): 1604260. Average memory used (kb): N/A Minor page faults: 186585 Major page faults: 0 Voluntary context switches: 9407