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 13:16:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 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 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 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 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.334 0.659 0.527- 76 1.59 78 1.65 43 1.66 74 1.68 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 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.38 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.848 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.37 17 0.098 0.543 0.823- 48 1.63 16 2.37 36 2.38 20 2.44 18 0.850 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 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.44 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.38 22 0.348 0.307 0.063- 33 2.36 24 2.38 39 2.38 3 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.37 27 2.37 38 2.40 27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.36 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 2.35 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 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.38 37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.40 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.661 0.740- 77 1.60 75 1.61 56 1.65 74 1.69 43 0.359 0.595 0.518- 26 1.65 11 1.66 44 0.112 0.589 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 0.127 0.599 0.755- 63 0.96 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 0.853 0.594 0.526- 66 0.98 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 0.593 0.595 0.743- 37 1.64 42 1.65 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 0.038 0.623 0.730- 48 0.96 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 0.98 67 0.514 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 0.744 0.652- 79 0.89 74 0.461 0.686 0.636- 11 1.68 42 1.69 75 0.805 0.675 0.721- 42 1.61 76 0.362 0.678 0.388- 11 1.59 77 0.554 0.680 0.877- 42 1.60 78 0.125 0.669 0.557- 11 1.65 79 0.425 0.779 0.669- 73 0.89 80 0.588 0.748 0.510- 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) 0.848375540 0.307132500 0.062871600 0.848781980 0.385126790 0.444688590 0.098294210 0.307001600 0.193047130 0.098456150 0.383164780 0.317766980 0.856228300 0.541620510 0.436781730 0.103275130 0.537321740 0.306988470 0.848180140 0.458336970 0.065743330 0.844889320 0.229326410 0.442155610 0.099203380 0.458320300 0.192700850 0.094796130 0.228584420 0.313950350 0.333793900 0.659491430 0.526853440 0.848715630 0.307682020 0.564442340 0.849113990 0.383726460 0.939122780 0.098589580 0.308154690 0.694013750 0.099478430 0.386226610 0.812384420 0.847800350 0.536930250 0.949951590 0.098401710 0.542634000 0.822784720 0.850081610 0.463986700 0.561743930 0.844975020 0.228526890 0.942679910 0.099035230 0.464395050 0.692063590 0.095001790 0.229451430 0.814832060 0.348326030 0.307106320 0.062943050 0.349066070 0.384786110 0.444103430 0.598369700 0.307166380 0.192999690 0.599279220 0.383295130 0.317791000 0.353885490 0.540371890 0.434482840 0.606263250 0.538392780 0.308430590 0.350959880 0.458328840 0.066795000 0.344907950 0.229082790 0.442022760 0.600540780 0.458973300 0.195034810 0.594919680 0.228702790 0.313906840 0.348326230 0.307434120 0.564347220 0.349576940 0.383768790 0.939582080 0.598503500 0.307874400 0.693540320 0.599276700 0.385821220 0.812143320 0.349472910 0.536676440 0.951033270 0.597327520 0.540264220 0.822980560 0.349966830 0.463358000 0.562799770 0.344905140 0.228510030 0.942784090 0.600264890 0.464268100 0.692342630 0.594899010 0.229281780 0.814842060 0.601692020 0.660594900 0.740452530 0.359474010 0.594526220 0.518207670 0.111843760 0.589483230 0.211441450 0.333869670 0.177856960 0.541181070 0.083592700 0.176949340 0.215912180 0.362050750 0.588717820 0.046381120 0.127381320 0.599236350 0.754810150 0.333696240 0.176993200 0.041148400 0.083896900 0.178656170 0.714468360 0.852500310 0.594268460 0.525856830 0.613887440 0.589820670 0.211094870 0.833742360 0.178159250 0.541483380 0.583907400 0.177085910 0.215819750 0.862146120 0.589355960 0.044313710 0.593178070 0.595316020 0.742950410 0.833849080 0.177031000 0.041094290 0.583749990 0.178418480 0.714667100 0.012337660 0.593578020 0.151280970 0.933034220 0.174759970 0.601597480 0.182690830 0.173344030 0.155867770 0.262244290 0.593589710 0.106037050 0.037721550 0.623293120 0.729896530 0.932863840 0.173449690 0.101241330 0.183383610 0.175041040 0.654602510 0.944122300 0.621238250 0.522424470 0.513643330 0.593862200 0.151238070 0.433039050 0.174427810 0.601348910 0.682910660 0.173474320 0.155686500 0.762817020 0.593718250 0.104565340 0.432792890 0.173420640 0.101209370 0.683172990 0.174942660 0.654684370 0.439759540 0.744285100 0.651559310 0.461368040 0.686320310 0.635885550 0.804985360 0.675062950 0.720876830 0.362350430 0.677855520 0.387877820 0.554218630 0.680480020 0.876987000 0.124676150 0.668566760 0.556974170 0.424798680 0.778512530 0.669014460 0.588148210 0.748136430 0.509639750 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) 0.84837554 0.30713250 0.06287160 0.84878198 0.38512679 0.44468859 0.09829421 0.30700160 0.19304713 0.09845615 0.38316478 0.31776698 0.85622830 0.54162051 0.43678173 0.10327513 0.53732174 0.30698847 0.84818014 0.45833697 0.06574333 0.84488932 0.22932641 0.44215561 0.09920338 0.45832030 0.19270085 0.09479613 0.22858442 0.31395035 0.33379390 0.65949143 0.52685344 0.84871563 0.30768202 0.56444234 0.84911399 0.38372646 0.93912278 0.09858958 0.30815469 0.69401375 0.09947843 0.38622661 0.81238442 0.84780035 0.53693025 0.94995159 0.09840171 0.54263400 0.82278472 0.85008161 0.46398670 0.56174393 0.84497502 0.22852689 0.94267991 0.09903523 0.46439505 0.69206359 0.09500179 0.22945143 0.81483206 0.34832603 0.30710632 0.06294305 0.34906607 0.38478611 0.44410343 0.59836970 0.30716638 0.19299969 0.59927922 0.38329513 0.31779100 0.35388549 0.54037189 0.43448284 0.60626325 0.53839278 0.30843059 0.35095988 0.45832884 0.06679500 0.34490795 0.22908279 0.44202276 0.60054078 0.45897330 0.19503481 0.59491968 0.22870279 0.31390684 0.34832623 0.30743412 0.56434722 0.34957694 0.38376879 0.93958208 0.59850350 0.30787440 0.69354032 0.59927670 0.38582122 0.81214332 0.34947291 0.53667644 0.95103327 0.59732752 0.54026422 0.82298056 0.34996683 0.46335800 0.56279977 0.34490514 0.22851003 0.94278409 0.60026489 0.46426810 0.69234263 0.59489901 0.22928178 0.81484206 0.60169202 0.66059490 0.74045253 0.35947401 0.59452622 0.51820767 0.11184376 0.58948323 0.21144145 0.33386967 0.17785696 0.54118107 0.08359270 0.17694934 0.21591218 0.36205075 0.58871782 0.04638112 0.12738132 0.59923635 0.75481015 0.33369624 0.17699320 0.04114840 0.08389690 0.17865617 0.71446836 0.85250031 0.59426846 0.52585683 0.61388744 0.58982067 0.21109487 0.83374236 0.17815925 0.54148338 0.58390740 0.17708591 0.21581975 0.86214612 0.58935596 0.04431371 0.59317807 0.59531602 0.74295041 0.83384908 0.17703100 0.04109429 0.58374999 0.17841848 0.71466710 0.01233766 0.59357802 0.15128097 0.93303422 0.17475997 0.60159748 0.18269083 0.17334403 0.15586777 0.26224429 0.59358971 0.10603705 0.03772155 0.62329312 0.72989653 0.93286384 0.17344969 0.10124133 0.18338361 0.17504104 0.65460251 0.94412230 0.62123825 0.52242447 0.51364333 0.59386220 0.15123807 0.43303905 0.17442781 0.60134891 0.68291066 0.17347432 0.15568650 0.76281702 0.59371825 0.10456534 0.43279289 0.17342064 0.10120937 0.68317299 0.17494266 0.65468437 0.43975954 0.74428510 0.65155931 0.46136804 0.68632031 0.63588555 0.80498536 0.67506295 0.72087683 0.36235043 0.67785552 0.38787782 0.55421863 0.68048002 0.87698700 0.12467615 0.66856676 0.55697417 0.42479868 0.77851253 0.66901446 0.58814821 0.74813643 0.50963975 position of ions in cartesian coordinates (Angst): 6.50118660 7.77849912 0.68135588 6.50430119 9.75379811 4.81920587 0.75323836 7.77518392 2.09210194 0.75447932 9.70410785 3.44372338 6.56136309 13.71718936 4.73351717 0.79140765 13.60831785 3.32691387 6.49968923 11.60793377 0.71247756 6.47447135 5.80796652 4.79175531 0.76020542 11.60751158 2.08834921 0.72643222 5.78917474 3.40236157 2.55789604 16.70241185 5.70964771 6.50379274 7.79241637 6.11700839 6.50684542 9.71833307 10.17751774 0.75550181 7.80438731 7.52120745 0.76231316 9.78165237 8.80402118 6.49677886 13.59840290 10.29487237 0.75406214 13.74285721 8.91673193 6.51426039 11.75101996 6.08776502 6.47512808 5.78771772 10.21606728 0.75891687 11.76136192 7.50007306 0.72800822 5.81113281 8.83054689 2.66925720 7.77783608 0.68213020 2.67492820 9.74516998 4.81286434 4.58536685 7.77935717 2.09158782 4.59233659 9.70740912 3.44398369 2.71185990 13.68556656 4.70860350 4.64585591 13.63544322 3.34254250 2.68944066 11.60772787 0.72387478 2.64306411 5.80179656 4.79031558 4.60200405 11.62404959 2.11364295 4.55892900 5.79217260 3.40189004 2.66925873 7.78613801 6.11597755 2.67884305 9.71940513 10.18249529 4.58639217 7.79728863 7.51607677 4.59231728 9.77138538 8.80140832 2.67804586 13.59197485 10.30659482 4.57738052 13.68283969 8.91885430 2.68183081 11.73509738 6.09920744 2.64304258 5.78729072 10.21719631 4.59988988 11.75814675 7.50309709 4.55877060 5.80683622 8.83065526 4.61082612 16.73035856 8.02447659 2.75468529 15.05708995 5.61595125 0.85706992 14.92937018 2.29144597 2.55847667 4.50444094 5.86491996 0.64057922 4.48145437 2.33989643 2.77443110 14.90998525 0.50264426 0.97613579 15.17637965 8.18007385 2.55714766 4.48256518 0.44593591 0.64291033 4.52468189 7.74287938 6.53279513 15.05056187 5.69884719 4.70428084 14.93791625 2.28768999 6.38905108 4.51209680 5.86819617 4.47454080 4.48491317 2.33889474 6.60671193 14.92614691 0.48023920 4.54558287 15.07709259 8.05154676 6.38986888 4.48352251 0.44534951 4.47333455 4.51866211 7.74503318 0.09454472 15.03307565 1.63947120 7.14993453 4.42600595 6.51966831 1.39997810 4.39014557 1.68917955 2.00960422 15.03337171 1.14915108 0.28906401 15.78564622 7.91007847 7.14862889 4.39282154 1.09717862 1.40528694 4.43312439 7.09409760 7.23490360 15.73360417 5.66164981 3.93610020 15.04027285 1.63900629 3.31842154 4.41759360 6.51697449 5.23321268 4.39344532 1.68721508 5.84554311 15.03662714 1.13320178 3.31653520 4.39208581 1.09683226 5.23522294 4.43063280 7.09498474 3.36992133 18.84991330 7.06111765 3.53550943 17.38188544 6.89125704 6.16868331 17.09677928 7.81232963 2.77672758 17.16750447 4.20353278 4.24703278 17.23397308 9.50413614 0.95540581 16.93225548 6.03607389 3.25527476 19.71676404 7.25028365 4.50703855 18.94745285 5.52309848 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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 2356 Maximum index for augmentation-charges 4211 (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) : 0.2092781E+04 (-0.1161380E+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 = 22750.58293808 -Hartree energ DENC = -36925.62233405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85542506 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00708198 eigenvalues EBANDS = -542.12909357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.78137038 eV energy without entropy = 2092.77428840 energy(sigma->0) = 2092.77900972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2232764E+04 (-0.2141215E+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 = 22750.58293808 -Hartree energ DENC = -36925.62233405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85542506 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00863477 eigenvalues EBANDS = -2774.87759200 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.98284480 eV energy without entropy = -139.97421003 energy(sigma->0) = -139.97996654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3254211E+03 (-0.3219285E+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 = 22750.58293808 -Hartree energ DENC = -36925.62233405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85542506 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02938021 eigenvalues EBANDS = -3100.27789948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.40389772 eV energy without entropy = -465.37451751 energy(sigma->0) = -465.39410432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1272890E+02 (-0.1267572E+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 = 22750.58293808 -Hartree energ DENC = -36925.62233405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85542506 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03135386 eigenvalues EBANDS = -3113.00482093 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.13279282 eV energy without entropy = -478.10143896 energy(sigma->0) = -478.12234153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4471395E+00 (-0.4469106E+00) number of electron 326.0000005 magnetization augmentation part 12.2873919 magnetization Broyden mixing: rms(total) = 0.42994E+01 rms(broyden)= 0.42961E+01 rms(prec ) = 0.44962E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -36925.62233405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85542506 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03137334 eigenvalues EBANDS = -3113.45194092 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.57993229 eV energy without entropy = -478.54855895 energy(sigma->0) = -478.56947451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3131453E+02 (-0.1469486E+02) number of electron 326.0000013 magnetization augmentation part 8.4276463 magnetization Broyden mixing: rms(total) = 0.38621E+01 rms(broyden)= 0.38595E+01 rms(prec ) = 0.41592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5795 0.5795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37324.50183850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.61007026 PAW double counting = 19914.77157775 -19246.06575489 entropy T*S EENTRO = 0.00815166 eigenvalues EBANDS = -2703.55242421 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.26540564 eV energy without entropy = -447.27355730 energy(sigma->0) = -447.26812286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.6797634E+01 (-0.2667205E+02) number of electron 326.0000011 magnetization augmentation part 9.4680781 magnetization Broyden mixing: rms(total) = 0.21018E+01 rms(broyden)= 0.20985E+01 rms(prec ) = 0.22187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7731 1.1519 0.3943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37356.18074730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42145734 PAW double counting = 23892.52430569 -23222.52511394 entropy T*S EENTRO = -0.02987054 eigenvalues EBANDS = -2679.73788341 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.06303988 eV energy without entropy = -454.03316934 energy(sigma->0) = -454.05308303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6022835E+01 (-0.9059073E+00) number of electron 326.0000011 magnetization augmentation part 9.5282845 magnetization Broyden mixing: rms(total) = 0.12765E+01 rms(broyden)= 0.12763E+01 rms(prec ) = 0.13856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 0.4449 0.9607 2.0474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37400.76651055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.75040993 PAW double counting = 29103.00125095 -28433.62542632 entropy T*S EENTRO = 0.00150297 eigenvalues EBANDS = -2632.86624382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.04020456 eV energy without entropy = -448.04170753 energy(sigma->0) = -448.04070555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2611172E+01 (-0.2071069E+01) number of electron 326.0000014 magnetization augmentation part 9.0071345 magnetization Broyden mixing: rms(total) = 0.92847E+00 rms(broyden)= 0.92375E+00 rms(prec ) = 0.99746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 2.0343 0.9896 0.4258 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.95916479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80843189 PAW double counting = 34910.07118688 -34241.71509239 entropy T*S EENTRO = 0.01492068 eigenvalues EBANDS = -2606.11412667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42903212 eV energy without entropy = -445.44395280 energy(sigma->0) = -445.43400568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.8193094E+00 (-0.3813693E+00) number of electron 326.0000010 magnetization augmentation part 8.9221349 magnetization Broyden mixing: rms(total) = 0.10260E+01 rms(broyden)= 0.10249E+01 rms(prec ) = 0.10869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8320 1.9832 0.9829 0.4351 0.3794 0.3794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37431.24246928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90841135 PAW double counting = 35053.25524937 -34384.76139290 entropy T*S EENTRO = 0.03976607 eigenvalues EBANDS = -2604.27409958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.60972269 eV energy without entropy = -444.64948876 energy(sigma->0) = -444.62297805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.5591254E+00 (-0.7370304E-01) number of electron 326.0000016 magnetization augmentation part 9.1045388 magnetization Broyden mixing: rms(total) = 0.60444E+00 rms(broyden)= 0.60311E+00 rms(prec ) = 0.65282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8824 1.7581 0.9264 0.9264 0.8887 0.4736 0.3213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37430.59642758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63922424 PAW double counting = 34724.18733896 -34055.44795884 entropy T*S EENTRO = 0.00171372 eigenvalues EBANDS = -2604.29930003 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05059724 eV energy without entropy = -444.05231096 energy(sigma->0) = -444.05116848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3500217E+00 (-0.9715595E+00) number of electron 326.0000010 magnetization augmentation part 9.5008753 magnetization Broyden mixing: rms(total) = 0.70952E+00 rms(broyden)= 0.70456E+00 rms(prec ) = 0.81797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 2.1619 1.0049 1.0049 0.7285 0.7285 0.4491 0.2954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37430.46610596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.38189583 PAW double counting = 33990.32244699 -33321.10084993 entropy T*S EENTRO = 0.01557593 eigenvalues EBANDS = -2605.01839404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40061890 eV energy without entropy = -444.41619483 energy(sigma->0) = -444.40581088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1424928E+00 (-0.4240963E+00) number of electron 325.9999990 magnetization augmentation part 8.8468151 magnetization Broyden mixing: rms(total) = 0.11198E+01 rms(broyden)= 0.11125E+01 rms(prec ) = 0.11874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7964 2.1539 1.0044 1.0044 0.7268 0.7268 0.4496 0.2951 0.0100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37430.13638720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57930409 PAW double counting = 34880.92668171 -34211.80772561 entropy T*S EENTRO = -0.02565254 eigenvalues EBANDS = -2606.25915886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25812612 eV energy without entropy = -444.23247358 energy(sigma->0) = -444.24957527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.3425892E+00 (-0.2583222E-01) number of electron 325.9999995 magnetization augmentation part 8.8429218 magnetization Broyden mixing: rms(total) = 0.96772E+00 rms(broyden)= 0.96760E+00 rms(prec ) = 0.10396E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7539 2.0088 1.0019 1.0019 0.7858 0.7858 0.4570 0.2956 0.2240 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37430.41373359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61538165 PAW double counting = 34861.38138863 -34192.24473488 entropy T*S EENTRO = -0.06882728 eigenvalues EBANDS = -2605.64982370 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.91553688 eV energy without entropy = -443.84670960 energy(sigma->0) = -443.89259446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3765922E+00 (-0.1304420E+00) number of electron 326.0000004 magnetization augmentation part 9.0769107 magnetization Broyden mixing: rms(total) = 0.53246E+00 rms(broyden)= 0.53061E+00 rms(prec ) = 0.56005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7768 1.7076 1.7076 1.0598 0.7357 0.7357 0.4365 0.4365 0.4210 0.3106 0.2173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37427.59160390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17481948 PAW double counting = 34408.27355413 -33738.93367765 entropy T*S EENTRO = -0.07910235 eigenvalues EBANDS = -2607.84774668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.53894469 eV energy without entropy = -443.45984234 energy(sigma->0) = -443.51257724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6544031E-01 (-0.8178204E-01) number of electron 326.0000005 magnetization augmentation part 9.3229602 magnetization Broyden mixing: rms(total) = 0.43100E+00 rms(broyden)= 0.42893E+00 rms(prec ) = 0.46874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8425 2.2328 1.8106 1.2148 0.8258 0.8258 0.5778 0.4885 0.3708 0.3708 0.3294 0.2206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37426.07320616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07509150 PAW double counting = 34172.92315282 -33503.38158716 entropy T*S EENTRO = -0.07575609 eigenvalues EBANDS = -2609.53689218 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60438500 eV energy without entropy = -443.52862891 energy(sigma->0) = -443.57913297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3183379E-02 (-0.1813351E-01) number of electron 326.0000010 magnetization augmentation part 9.2893430 magnetization Broyden mixing: rms(total) = 0.22732E+00 rms(broyden)= 0.22533E+00 rms(prec ) = 0.24523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8278 2.4274 1.3906 1.3906 0.8627 0.8627 0.6397 0.6397 0.3697 0.3697 0.4268 0.3316 0.2226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37426.84700909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28926403 PAW double counting = 34275.51309106 -33605.96449543 entropy T*S EENTRO = -0.08578952 eigenvalues EBANDS = -2608.97744172 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.60756838 eV energy without entropy = -443.52177886 energy(sigma->0) = -443.57897187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3662774E-01 (-0.4634418E-02) number of electron 326.0000011 magnetization augmentation part 9.2722811 magnetization Broyden mixing: rms(total) = 0.14528E+00 rms(broyden)= 0.14431E+00 rms(prec ) = 0.16059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 2.5222 1.5700 1.5700 0.9199 0.9199 0.8391 0.7127 0.7127 0.3770 0.3770 0.4532 0.3269 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37428.92504947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39632813 PAW double counting = 34448.62721704 -33779.15319469 entropy T*S EENTRO = -0.07737769 eigenvalues EBANDS = -2606.97693171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.64419612 eV energy without entropy = -443.56681843 energy(sigma->0) = -443.61840356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.1627203E-01 (-0.3302513E-02) number of electron 326.0000013 magnetization augmentation part 9.2405271 magnetization Broyden mixing: rms(total) = 0.74636E-01 rms(broyden)= 0.73580E-01 rms(prec ) = 0.81437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 2.5774 1.6460 1.6460 1.5619 1.0372 0.8195 0.8195 0.6364 0.6364 0.3763 0.3763 0.4511 0.3280 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37430.42186611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51286490 PAW double counting = 34606.56048378 -33937.11455751 entropy T*S EENTRO = -0.06802208 eigenvalues EBANDS = -2605.59418341 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66046815 eV energy without entropy = -443.59244606 energy(sigma->0) = -443.63779412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1067474E-01 (-0.1572453E-02) number of electron 326.0000010 magnetization augmentation part 9.2150128 magnetization Broyden mixing: rms(total) = 0.12125E+00 rms(broyden)= 0.12007E+00 rms(prec ) = 0.12608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 2.6087 1.6761 1.6761 1.3336 0.9432 0.9432 1.0118 0.7144 0.7144 0.3759 0.3759 0.5448 0.4553 0.3283 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37431.21265928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61251189 PAW double counting = 34680.44617643 -34011.01629648 entropy T*S EENTRO = -0.08748790 eigenvalues EBANDS = -2604.87819984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67114289 eV energy without entropy = -443.58365499 energy(sigma->0) = -443.64198026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8262448E-02 (-0.1355270E-02) number of electron 326.0000012 magnetization augmentation part 9.2149198 magnetization Broyden mixing: rms(total) = 0.32782E-01 rms(broyden)= 0.29521E-01 rms(prec ) = 0.32822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9452 2.6556 2.1402 1.4690 1.4690 0.9517 0.9517 0.8195 0.8195 0.8270 0.8270 0.3759 0.3759 0.4452 0.4452 0.3285 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37431.08607981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62423476 PAW double counting = 34697.68579155 -34028.27010405 entropy T*S EENTRO = -0.06983741 eigenvalues EBANDS = -2605.01169777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66288044 eV energy without entropy = -443.59304303 energy(sigma->0) = -443.63960130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.9492097E-02 (-0.2955363E-03) number of electron 326.0000012 magnetization augmentation part 9.2156781 magnetization Broyden mixing: rms(total) = 0.43844E-01 rms(broyden)= 0.43588E-01 rms(prec ) = 0.46507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9622 2.7049 1.8884 1.7007 1.7007 1.1429 0.9201 0.9201 0.8504 0.8504 0.7222 0.7222 0.3759 0.3759 0.4663 0.4663 0.3284 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37430.51116083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61359745 PAW double counting = 34680.80586514 -34011.38573929 entropy T*S EENTRO = -0.06749457 eigenvalues EBANDS = -2605.59225273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67237254 eV energy without entropy = -443.60487797 energy(sigma->0) = -443.64987435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4069452E-04 (-0.3734919E-03) number of electron 326.0000011 magnetization augmentation part 9.1976817 magnetization Broyden mixing: rms(total) = 0.26433E-01 rms(broyden)= 0.25889E-01 rms(prec ) = 0.29287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 2.9027 2.5770 2.5770 1.4478 1.4478 0.9542 0.9542 0.8150 0.8150 0.7100 0.7100 0.7292 0.3759 0.3759 0.4632 0.4768 0.3284 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37430.26382749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63376344 PAW double counting = 34689.03821669 -34019.62226050 entropy T*S EENTRO = -0.07354358 eigenvalues EBANDS = -2605.84949269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67233184 eV energy without entropy = -443.59878826 energy(sigma->0) = -443.64781732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4652645E-02 (-0.5616177E-03) number of electron 326.0000011 magnetization augmentation part 9.2112481 magnetization Broyden mixing: rms(total) = 0.39335E-01 rms(broyden)= 0.38932E-01 rms(prec ) = 0.41814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0395 3.3762 2.6400 2.0953 1.5074 1.5074 0.9256 0.9256 0.9964 0.6790 0.6790 0.7763 0.7111 0.7111 0.3759 0.3759 0.4591 0.4591 0.3284 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37430.22300032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65078485 PAW double counting = 34700.52455518 -34031.11261684 entropy T*S EENTRO = -0.07971826 eigenvalues EBANDS = -2605.90180138 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67698449 eV energy without entropy = -443.59726623 energy(sigma->0) = -443.65041174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.6515119E-03 (-0.7882588E-04) number of electron 326.0000012 magnetization augmentation part 9.2149278 magnetization Broyden mixing: rms(total) = 0.21557E-01 rms(broyden)= 0.21414E-01 rms(prec ) = 0.24177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0330 3.5473 2.6224 1.9680 1.4743 1.4743 0.8000 0.8000 0.8667 0.8667 0.9077 0.9077 0.7846 0.7846 0.3759 0.3759 0.6313 0.4613 0.4613 0.3284 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37430.06760163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64395955 PAW double counting = 34694.89177343 -34025.47835262 entropy T*S EENTRO = -0.07637868 eigenvalues EBANDS = -2606.05454531 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67633298 eV energy without entropy = -443.59995429 energy(sigma->0) = -443.65087342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8186283E-03 (-0.1415122E-03) number of electron 326.0000012 magnetization augmentation part 9.2051423 magnetization Broyden mixing: rms(total) = 0.84592E-02 rms(broyden)= 0.82726E-02 rms(prec ) = 0.90529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 4.6543 2.5746 2.1042 1.5932 1.5932 1.1115 1.1115 0.9074 0.9074 0.7187 0.7187 0.8124 0.8124 0.7754 0.7754 0.3759 0.3759 0.4613 0.4613 0.3284 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.84918192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64469960 PAW double counting = 34695.11459709 -34025.70330453 entropy T*S EENTRO = -0.07495148 eigenvalues EBANDS = -2606.27382265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67715160 eV energy without entropy = -443.60220013 energy(sigma->0) = -443.65216778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.9962588E-03 (-0.3225013E-04) number of electron 326.0000011 magnetization augmentation part 9.2023941 magnetization Broyden mixing: rms(total) = 0.13292E-01 rms(broyden)= 0.13275E-01 rms(prec ) = 0.14652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 4.9846 2.6954 2.1120 1.5889 1.5889 1.1734 1.1734 0.9890 0.9890 0.8585 0.8585 0.7312 0.7312 0.7565 0.7565 0.7019 0.3759 0.3759 0.4618 0.4618 0.3284 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.66636528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64607014 PAW double counting = 34698.79309268 -34029.38573742 entropy T*S EENTRO = -0.07504686 eigenvalues EBANDS = -2606.45497341 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67814786 eV energy without entropy = -443.60310101 energy(sigma->0) = -443.65313224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.2284906E-03 (-0.1095979E-04) number of electron 326.0000012 magnetization augmentation part 9.2049873 magnetization Broyden mixing: rms(total) = 0.86351E-02 rms(broyden)= 0.85700E-02 rms(prec ) = 0.95615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 5.8734 2.9296 2.4107 1.9768 1.5545 1.5545 1.0954 1.0954 0.9074 0.9074 0.3759 0.3759 0.7171 0.7171 0.9100 0.7744 0.7744 0.8342 0.7009 0.2220 0.3284 0.4618 0.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.49695316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63766911 PAW double counting = 34692.64852939 -34023.23831669 entropy T*S EENTRO = -0.07393482 eigenvalues EBANDS = -2606.62018246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67837635 eV energy without entropy = -443.60444153 energy(sigma->0) = -443.65373141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) :-0.2477831E-03 (-0.9824490E-05) number of electron 326.0000012 magnetization augmentation part 9.2073698 magnetization Broyden mixing: rms(total) = 0.31931E-02 rms(broyden)= 0.31738E-02 rms(prec ) = 0.34884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2209 6.2499 2.9503 2.4016 1.9881 1.5405 1.5405 1.1237 1.1237 0.9148 0.9148 1.0101 0.3759 0.3759 0.7176 0.7176 0.8066 0.8066 0.7551 0.7551 0.7604 0.2220 0.3284 0.4618 0.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.44055802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63469973 PAW double counting = 34692.06063796 -34022.64916966 entropy T*S EENTRO = -0.07431093 eigenvalues EBANDS = -2606.67473550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67862414 eV energy without entropy = -443.60431320 energy(sigma->0) = -443.65385383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.5100760E-04 (-0.2431465E-05) number of electron 326.0000012 magnetization augmentation part 9.2085140 magnetization Broyden mixing: rms(total) = 0.11345E-02 rms(broyden)= 0.11115E-02 rms(prec ) = 0.11738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 6.5464 2.9873 2.5289 1.8675 1.5637 1.5637 1.2802 1.2802 1.0667 1.0667 0.9008 0.9008 0.9675 0.7225 0.7225 0.3759 0.3759 0.7720 0.7720 0.7434 0.6850 0.2220 0.3284 0.4618 0.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.43576089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63363596 PAW double counting = 34691.31944674 -34021.90736292 entropy T*S EENTRO = -0.07443354 eigenvalues EBANDS = -2606.67901277 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67867515 eV energy without entropy = -443.60424160 energy(sigma->0) = -443.65386396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.4675602E-04 (-0.6095592E-06) number of electron 326.0000012 magnetization augmentation part 9.2080358 magnetization Broyden mixing: rms(total) = 0.16593E-02 rms(broyden)= 0.16586E-02 rms(prec ) = 0.18177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 6.9129 3.2496 2.5813 2.1999 1.5546 1.5546 1.4543 1.1884 1.1884 0.9040 0.9040 1.0575 1.0575 0.3759 0.3759 0.7189 0.7189 0.8808 0.7838 0.7838 0.7426 0.7426 0.2220 0.3284 0.4618 0.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.43114786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63384550 PAW double counting = 34691.90505633 -34022.49313126 entropy T*S EENTRO = -0.07434617 eigenvalues EBANDS = -2606.68381072 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67872190 eV energy without entropy = -443.60437573 energy(sigma->0) = -443.65393984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.3986076E-04 (-0.9274071E-06) number of electron 326.0000012 magnetization augmentation part 9.2089011 magnetization Broyden mixing: rms(total) = 0.15625E-02 rms(broyden)= 0.15527E-02 rms(prec ) = 0.16446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 7.2506 3.8234 2.6399 2.4064 1.6280 1.6280 1.6653 1.2458 1.2458 1.1113 1.1113 0.9048 0.9048 0.3759 0.3759 0.7208 0.7208 0.7917 0.7917 0.8895 0.8049 0.8049 0.7088 0.2220 0.3284 0.4618 0.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.42730022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63297185 PAW double counting = 34691.17341287 -34021.76092935 entropy T*S EENTRO = -0.07424542 eigenvalues EBANDS = -2606.68748378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67876176 eV energy without entropy = -443.60451634 energy(sigma->0) = -443.65401329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1495844E-04 (-0.7068939E-06) number of electron 326.0000012 magnetization augmentation part 9.2093679 magnetization Broyden mixing: rms(total) = 0.16858E-02 rms(broyden)= 0.16810E-02 rms(prec ) = 0.18868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 7.3226 3.7760 2.5300 2.5300 1.7482 1.6273 1.6273 1.2629 1.2629 1.1660 1.1660 0.9048 0.9048 0.3759 0.3759 0.7203 0.7203 0.8808 0.7986 0.7986 0.8051 0.8051 0.2220 0.3284 0.4618 0.4618 0.6970 0.6158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.41915952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63281682 PAW double counting = 34690.49182875 -34021.07892059 entropy T*S EENTRO = -0.07440840 eigenvalues EBANDS = -2606.69574606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67877672 eV energy without entropy = -443.60436832 energy(sigma->0) = -443.65397392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3470373E-05 (-0.3403111E-06) number of electron 326.0000012 magnetization augmentation part 9.2093679 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22750.58293808 -Hartree energ DENC = -37429.41324850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63321250 PAW double counting = 34690.77082594 -34021.35813790 entropy T*S EENTRO = -0.07445034 eigenvalues EBANDS = -2606.70179419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67878019 eV energy without entropy = -443.60432985 energy(sigma->0) = -443.65396341 -------------------------------------------------------------------------------------------------------- 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 -89.8852 2 -89.9120 3 -89.8857 4 -89.8911 5 -90.0328 6 -90.0475 7 -89.7762 8 -90.2302 9 -89.7731 10 -90.2222 11 -90.4319 12 -89.8631 13 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0.709E+02 -.565E+02 -.207E+02 -.643E-02 -.121E+00 0.134E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50119 7.77850 0.68136 -0.002739 0.004422 0.012746 6.50430 9.75380 4.81921 -0.010339 0.006096 -0.025624 0.75324 7.77518 2.09210 -0.000873 0.003919 -0.014012 0.75448 9.70411 3.44372 0.000643 -0.005264 0.020627 6.56136 13.71719 4.73352 -0.063406 -0.158882 -0.048930 0.79141 13.60832 3.32691 0.039324 0.047320 0.047536 6.49969 11.60793 0.71248 0.058466 -0.007909 -0.034583 6.47447 5.80797 4.79176 0.004393 -0.006352 0.005444 0.76021 11.60751 2.08835 0.013220 0.002482 0.007278 0.72643 5.78917 3.40236 0.001062 -0.008073 -0.003943 2.55790 16.70241 5.70965 0.011726 -0.262152 -0.088178 6.50379 7.79242 6.11701 0.000372 -0.002626 0.015280 6.50685 9.71833 10.17752 -0.001722 -0.030469 -0.024721 0.75550 7.80439 7.52121 0.003637 -0.013777 -0.026510 0.76231 9.78165 8.80402 -0.002424 0.000480 0.046640 6.49678 13.59840 10.29487 0.193121 0.116681 -0.124243 0.75406 13.74286 8.91673 0.088938 -0.802194 0.248521 6.51426 11.75102 6.08777 -0.000464 0.015482 -0.003100 6.47513 5.78772 10.21607 0.000177 -0.004204 0.007271 0.75892 11.76136 7.50007 0.008950 0.306262 0.151228 0.72801 5.81113 8.83055 0.000905 -0.019187 0.000345 2.66926 7.77784 0.68213 0.000651 -0.000349 0.009120 2.67493 9.74517 4.81286 0.001073 0.048769 -0.010099 4.58537 7.77936 2.09159 0.001474 -0.002997 -0.014838 4.59234 9.70741 3.44398 -0.003347 -0.044465 0.022479 2.71186 13.68557 4.70860 0.057870 0.149135 0.128751 4.64586 13.63544 3.34254 -0.049794 0.065619 0.056615 2.68944 11.60773 0.72387 -0.038291 -0.009850 -0.031671 2.64306 5.80180 4.79032 -0.000150 -0.005119 0.005527 4.60200 11.62405 2.11364 -0.000909 -0.017326 -0.034277 4.55893 5.79217 3.40189 0.002191 -0.004032 -0.005699 2.66926 7.78614 6.11598 0.005104 0.006622 0.009198 2.67884 9.71941 10.18250 -0.001385 -0.012054 -0.015272 4.58639 7.79729 7.51608 0.000067 0.000788 -0.011931 4.59232 9.77139 8.80141 -0.000050 0.011437 0.026018 2.67805 13.59197 10.30659 -0.157174 0.032012 -0.029736 4.57738 13.68284 8.91885 -0.063321 0.068011 -0.120777 2.68183 11.73510 6.09921 -0.034321 0.128928 -0.042215 2.64304 5.78729 10.21720 0.002782 -0.007459 0.006945 4.59989 11.75815 7.50310 -0.009034 0.021809 0.027857 4.55877 5.80684 8.83066 0.001125 -0.009802 -0.005177 4.61083 16.73036 8.02448 -0.071524 0.131605 -0.167534 2.75469 15.05709 5.61595 -0.280755 -0.129734 0.076391 0.85707 14.92937 2.29145 0.012971 0.006670 0.018789 2.55848 4.50444 5.86492 0.002373 0.000006 -0.001663 0.64058 4.48145 2.33990 0.003067 -0.000343 0.004037 2.77443 14.90999 0.50264 0.056659 0.000909 0.011804 0.97614 15.17638 8.18007 0.678074 -0.228351 0.039575 2.55715 4.48257 0.44594 0.003125 0.000272 -0.005567 0.64291 4.52468 7.74288 0.002813 -0.002811 0.002717 6.53280 15.05056 5.69885 -0.000925 -0.042739 0.061190 4.70428 14.93792 2.28769 0.056430 -0.026883 -0.002714 6.38905 4.51210 5.86820 0.002118 -0.000861 -0.002146 4.47454 4.48491 2.33889 0.002523 -0.000034 0.005568 6.60671 14.92615 0.48024 -0.018686 -0.002654 0.009068 4.54558 15.07709 8.05155 0.074542 0.074379 0.083048 6.38987 4.48352 0.44535 0.003708 0.001295 -0.006043 4.47333 4.51866 7.74503 0.003994 -0.001715 0.003730 0.09454 15.03308 1.63947 -0.036294 0.001483 -0.023596 7.14993 4.42601 6.51967 0.000847 -0.000223 -0.002009 1.39998 4.39015 1.68918 -0.000988 -0.001016 0.000374 2.00960 15.03337 1.14915 -0.006645 0.011782 0.014505 0.28906 15.78565 7.91008 -0.771286 0.638960 -0.205857 7.14863 4.39282 1.09718 -0.000620 -0.001081 -0.002276 1.40529 4.43312 7.09410 0.000417 -0.004128 -0.001557 7.23490 15.73360 5.66165 -0.005812 0.157328 -0.045553 3.93610 15.04027 1.63901 -0.041727 0.013139 0.017461 3.31842 4.41759 6.51697 0.002439 0.000724 -0.001176 5.23321 4.39345 1.68722 -0.000389 0.000979 0.002112 5.84554 15.03663 1.13320 -0.060146 0.070621 0.067723 3.31654 4.39209 1.09683 -0.000896 0.000065 -0.001203 5.23522 4.43063 7.09498 0.000445 -0.003556 -0.000161 3.36992 18.84991 7.06112 0.507133 -3.927390 -0.892167 3.53551 17.38189 6.89126 0.382992 -1.159793 -0.282134 6.16868 17.09678 7.81233 -0.308146 -0.083338 0.046199 2.77673 17.16750 4.20353 -0.227434 0.197608 0.044898 4.24703 17.23397 9.50414 0.133552 -0.105214 -0.215716 0.95541 16.93226 6.03607 0.754072 -0.083192 -0.349254 3.25527 19.71676 7.25028 -1.211684 5.752374 1.813197 4.50704 18.94745 5.52310 0.302134 -0.856876 -0.253943 ----------------------------------------------------------------------------------- total drift: 0.023877 -0.014025 -0.002206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.6787801907 eV energy without entropy= -443.6043298526 energy(sigma->0) = -443.65396341 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.706 2 0.724 0.927 0.061 1.712 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.923 0.167 1.796 6 0.711 0.924 0.153 1.787 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.149 1.772 11 0.624 0.930 0.460 2.013 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.724 0.922 0.060 1.706 16 0.712 0.923 0.152 1.787 17 0.706 0.918 0.174 1.798 18 0.726 0.919 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.910 0.054 1.691 21 0.706 0.915 0.149 1.771 22 0.725 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.063 1.719 26 0.704 0.911 0.169 1.783 27 0.712 0.919 0.153 1.784 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.940 0.059 1.726 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.712 0.924 0.153 1.789 37 0.704 0.917 0.170 1.791 38 0.726 0.917 0.055 1.697 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.623 0.935 0.468 2.026 43 1.237 2.963 0.005 4.206 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.243 2.966 0.010 4.220 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.245 2.945 0.010 4.199 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 4.193 56 1.238 2.964 0.005 4.206 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.152 0.006 0.000 0.159 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.139 0.006 0.000 0.145 73 0.159 0.011 0.001 0.171 74 0.998 2.113 0.007 3.118 75 1.473 3.748 0.005 5.226 76 1.475 3.749 0.006 5.230 77 1.474 3.746 0.006 5.226 78 1.472 3.744 0.004 5.221 79 1.474 3.782 0.009 5.265 80 1.496 3.573 0.001 5.069 -------------------------------------------------- tot 61.86 110.38 5.00 177.24 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 830.470 User time (sec): 828.371 System time (sec): 2.100 Elapsed time (sec): 830.484 Maximum memory used (kb): 1595668. Average memory used (kb): N/A Minor page faults: 183479 Major page faults: 0 Voluntary context switches: 9024