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 22:44:19 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 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 30 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 2.35 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 0.337 0.658 0.522- 76 1.58 78 1.62 43 1.64 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 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 0.812- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37 17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.38 27 0.607 0.538 0.308- 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 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.194- 25 2.34 7 2.36 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 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 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 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 39 2.37 19 2.37 34 2.39 42 0.604 0.660 0.739- 77 1.59 75 1.60 56 1.65 74 1.70 43 0.353 0.593 0.520- 11 1.64 26 1.65 44 0.111 0.590 0.212- 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 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.125 0.599 0.752- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.594 0.527- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.594 0.595 0.743- 42 1.65 37 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 0.011 0.593 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 0.027 0.623 0.736- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.939 0.623 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 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 0.434 0.746 0.655- 79 1.01 74 0.471 0.686 0.628- 11 1.69 42 1.70 75 0.805 0.675 0.720- 42 1.60 76 0.363 0.679 0.385- 11 1.58 77 0.557 0.680 0.874- 42 1.59 78 0.132 0.669 0.548- 11 1.62 79 0.416 0.785 0.676- 73 1.01 80 0.588 0.742 0.519- 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) 0.848399190 0.307171430 0.063010060 0.848642120 0.385263060 0.444873450 0.098394150 0.307049680 0.193165600 0.098447710 0.383310010 0.318034540 0.856166960 0.541079440 0.436803700 0.103058350 0.537364000 0.307050890 0.849949630 0.458836930 0.064467030 0.845181540 0.229288600 0.442189970 0.099290880 0.458406920 0.192687460 0.095064580 0.228543610 0.313979440 0.337249640 0.658219300 0.521793130 0.848871720 0.307692550 0.564544660 0.849289780 0.383827060 0.938970700 0.098979930 0.308246360 0.693805370 0.099358800 0.386420010 0.812186170 0.850809020 0.537803560 0.949120720 0.101493420 0.541651290 0.824311870 0.849995030 0.464038860 0.562755230 0.845113640 0.228466120 0.942624920 0.099047860 0.465177960 0.693329530 0.095233160 0.229407180 0.814738050 0.348293260 0.307011630 0.063007110 0.348779250 0.385347040 0.444510590 0.598272560 0.307134350 0.193170990 0.598976720 0.383471690 0.317882710 0.353757440 0.539911810 0.434041220 0.606570990 0.538225690 0.308471990 0.350599890 0.458070380 0.066793230 0.345130370 0.229226840 0.442035610 0.601636400 0.458891390 0.193553200 0.595151810 0.228602150 0.314001960 0.348606700 0.307743210 0.564112160 0.349140730 0.383609160 0.939310460 0.598538560 0.307923780 0.693469200 0.599111720 0.385852840 0.812282480 0.350230260 0.536709310 0.952037070 0.598084330 0.540071280 0.823749110 0.348955860 0.463761530 0.563327030 0.345070440 0.228405360 0.942731950 0.599506380 0.464252370 0.692523170 0.595029390 0.229248350 0.814729170 0.603914250 0.660075250 0.738655490 0.353127100 0.593476100 0.520092450 0.111033230 0.589701820 0.211801060 0.334089510 0.177994430 0.541181910 0.083790600 0.176893020 0.215985010 0.362763290 0.588831040 0.047476030 0.124663540 0.598662830 0.752482790 0.333923340 0.176890390 0.041081670 0.084127020 0.178549790 0.714553820 0.854345810 0.593618720 0.527131160 0.614379230 0.589946510 0.211680840 0.833956220 0.178087340 0.541416470 0.584087240 0.176968610 0.215948350 0.861737570 0.589946930 0.044765470 0.593922140 0.595217230 0.743044790 0.833983840 0.176943490 0.040986220 0.584055990 0.178322860 0.714736700 0.011314500 0.593475060 0.151411680 0.933212480 0.174676230 0.601536060 0.182787720 0.173258010 0.155875860 0.262185970 0.593891170 0.106439730 0.027443480 0.622564570 0.736318140 0.932960320 0.173349520 0.101150180 0.183511020 0.174918640 0.654607060 0.938507810 0.622542760 0.518137480 0.513077710 0.594048410 0.152559760 0.433306710 0.174441070 0.601259150 0.683030790 0.173396960 0.155761080 0.761683110 0.594208180 0.104865510 0.432926810 0.173336720 0.101221500 0.683389410 0.174815120 0.654693000 0.434459210 0.746111240 0.655024540 0.470608020 0.685547200 0.628192730 0.805175930 0.674622840 0.719766530 0.363420600 0.678882290 0.385211260 0.557247710 0.679918510 0.874265870 0.132154440 0.668613380 0.547810320 0.416430370 0.784707240 0.675588460 0.587828380 0.742248760 0.519352390 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) 0.84839919 0.30717143 0.06301006 0.84864212 0.38526306 0.44487345 0.09839415 0.30704968 0.19316560 0.09844771 0.38331001 0.31803454 0.85616696 0.54107944 0.43680370 0.10305835 0.53736400 0.30705089 0.84994963 0.45883693 0.06446703 0.84518154 0.22928860 0.44218997 0.09929088 0.45840692 0.19268746 0.09506458 0.22854361 0.31397944 0.33724964 0.65821930 0.52179313 0.84887172 0.30769255 0.56454466 0.84928978 0.38382706 0.93897070 0.09897993 0.30824636 0.69380537 0.09935880 0.38642001 0.81218617 0.85080902 0.53780356 0.94912072 0.10149342 0.54165129 0.82431187 0.84999503 0.46403886 0.56275523 0.84511364 0.22846612 0.94262492 0.09904786 0.46517796 0.69332953 0.09523316 0.22940718 0.81473805 0.34829326 0.30701163 0.06300711 0.34877925 0.38534704 0.44451059 0.59827256 0.30713435 0.19317099 0.59897672 0.38347169 0.31788271 0.35375744 0.53991181 0.43404122 0.60657099 0.53822569 0.30847199 0.35059989 0.45807038 0.06679323 0.34513037 0.22922684 0.44203561 0.60163640 0.45889139 0.19355320 0.59515181 0.22860215 0.31400196 0.34860670 0.30774321 0.56411216 0.34914073 0.38360916 0.93931046 0.59853856 0.30792378 0.69346920 0.59911172 0.38585284 0.81228248 0.35023026 0.53670931 0.95203707 0.59808433 0.54007128 0.82374911 0.34895586 0.46376153 0.56332703 0.34507044 0.22840536 0.94273195 0.59950638 0.46425237 0.69252317 0.59502939 0.22924835 0.81472917 0.60391425 0.66007525 0.73865549 0.35312710 0.59347610 0.52009245 0.11103323 0.58970182 0.21180106 0.33408951 0.17799443 0.54118191 0.08379060 0.17689302 0.21598501 0.36276329 0.58883104 0.04747603 0.12466354 0.59866283 0.75248279 0.33392334 0.17689039 0.04108167 0.08412702 0.17854979 0.71455382 0.85434581 0.59361872 0.52713116 0.61437923 0.58994651 0.21168084 0.83395622 0.17808734 0.54141647 0.58408724 0.17696861 0.21594835 0.86173757 0.58994693 0.04476547 0.59392214 0.59521723 0.74304479 0.83398384 0.17694349 0.04098622 0.58405599 0.17832286 0.71473670 0.01131450 0.59347506 0.15141168 0.93321248 0.17467623 0.60153606 0.18278772 0.17325801 0.15587586 0.26218597 0.59389117 0.10643973 0.02744348 0.62256457 0.73631814 0.93296032 0.17334952 0.10115018 0.18351102 0.17491864 0.65460706 0.93850781 0.62254276 0.51813748 0.51307771 0.59404841 0.15255976 0.43330671 0.17444107 0.60125915 0.68303079 0.17339696 0.15576108 0.76168311 0.59420818 0.10486551 0.43292681 0.17333672 0.10122150 0.68338941 0.17481512 0.65469300 0.43445921 0.74611124 0.65502454 0.47060802 0.68554720 0.62819273 0.80517593 0.67462284 0.71976653 0.36342060 0.67888229 0.38521126 0.55724771 0.67991851 0.87426587 0.13215444 0.66861338 0.54781032 0.41643037 0.78470724 0.67558846 0.58782838 0.74224876 0.51935239 position of ions in cartesian coordinates (Angst): 6.50136783 7.77948507 0.68285640 6.50322943 9.75724931 4.82120924 0.75400421 7.77640161 2.09338583 0.75441465 9.70778598 3.44662300 6.56089303 13.70348611 4.73375527 0.78974644 13.60938814 3.32759033 6.51324901 11.62059586 0.69864597 6.47671066 5.80700894 4.79212767 0.76087594 11.60970534 2.08820410 0.72848938 5.78814118 3.40267683 2.58437772 16.67019364 5.65480782 6.50498888 7.79268306 6.11811726 6.50819251 9.72088089 10.17586961 0.75849310 7.80670896 7.51894918 0.76139642 9.78655046 8.80187269 6.51983460 13.62052052 10.28586801 0.77775423 13.71796890 8.93328206 6.51359691 11.75234098 6.09872474 6.47619033 5.78617865 10.21547134 0.75901366 11.78119005 7.51379238 0.72978123 5.81001212 8.82952808 2.66900608 7.77543794 0.68282443 2.67273027 9.75937620 4.81727684 4.58462245 7.77854597 2.09344424 4.59001850 9.71188072 3.44497758 2.71087864 13.67391448 4.70381755 4.64821415 13.63121147 3.34299116 2.68668202 11.60118206 0.72385560 2.64476854 5.80544480 4.79045483 4.61039990 11.62197512 2.09758635 4.56070784 5.78962377 3.40292088 2.67140800 7.79396609 6.11343015 2.67550033 9.71536231 10.17955168 4.58666084 7.79853924 7.51530602 4.59105302 9.77218620 8.80291643 2.68384951 13.59280733 10.31747326 4.58318003 13.67795325 8.92718328 2.67408365 11.74531726 6.10492149 2.64430929 5.78463983 10.21663125 4.59407734 11.75774837 7.50505365 4.55976972 5.80598956 8.82943184 4.62785529 16.71719780 8.00500160 2.70604828 15.03049440 5.63637710 0.85085874 14.93490623 2.29534316 2.56016132 4.50792253 5.86492907 0.64209575 4.48002800 2.34068571 2.77989137 14.91285269 0.51451008 0.95530917 15.16185457 8.15485164 2.55888795 4.47996140 0.44521274 0.64467377 4.52198769 7.74380553 6.54693738 15.03410643 5.71265744 4.70804948 14.94110330 2.29404030 6.39068991 4.51027559 5.86747105 4.47591893 4.48194241 2.34028842 6.60358117 14.94111394 0.48513504 4.55128475 15.07459061 8.05256958 6.39090156 4.48130622 0.44417832 4.47567946 4.51624042 7.74578745 0.08670414 15.03046806 1.64088774 7.15130056 4.42388514 6.51900268 1.40072058 4.38796701 1.68926722 2.00915731 15.04100655 1.15351503 0.21030213 15.76719481 7.97967113 7.14936823 4.39028461 1.09619080 1.40626330 4.43002446 7.09414691 7.19187920 15.76664245 5.61519059 3.93176580 15.04498884 1.65332978 3.32047265 4.41792943 6.51600174 5.23413325 4.39148609 1.68802332 5.83685384 15.04903521 1.13645480 3.31756144 4.38996044 1.09696371 5.23688139 4.42740269 7.09507826 3.32930437 18.89616249 7.09867125 3.60631632 17.36230550 6.80788795 6.17014367 17.08563297 7.80029702 2.78492840 17.19350865 4.17463458 4.27024493 17.21975217 9.47464654 1.01271269 16.93343618 5.93676287 3.19114757 19.87365250 7.32152779 4.50458766 18.79834055 5.62835688 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2350 Maximum index for augmentation-charges 4212 (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) : 0.2090114E+04 (-0.1160992E+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 = 22767.68410068 -Hartree energ DENC = -36948.60943566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64918622 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00454500 eigenvalues EBANDS = -538.70148967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.11425946 eV energy without entropy = 2090.10971446 energy(sigma->0) = 2090.11274446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2230083E+04 (-0.2141454E+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 = 22767.68410068 -Hartree energ DENC = -36948.60943566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64918622 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01527545 eigenvalues EBANDS = -2768.76451799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.96858931 eV energy without entropy = -139.95331386 energy(sigma->0) = -139.96349749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3250927E+03 (-0.3209957E+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 = 22767.68410068 -Hartree energ DENC = -36948.60943566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64918622 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02972288 eigenvalues EBANDS = -3093.84273354 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.06125228 eV energy without entropy = -465.03152941 energy(sigma->0) = -465.05134466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1270881E+02 (-0.1266049E+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 = 22767.68410068 -Hartree energ DENC = -36948.60943566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64918622 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03030153 eigenvalues EBANDS = -3106.55096197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.77005937 eV energy without entropy = -477.73975784 energy(sigma->0) = -477.75995886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4556788E+00 (-0.4554224E+00) number of electron 326.0000020 magnetization augmentation part 12.2475430 magnetization Broyden mixing: rms(total) = 0.43005E+01 rms(broyden)= 0.42973E+01 rms(prec ) = 0.44978E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -36948.60943566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.64918622 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03035354 eigenvalues EBANDS = -3107.00658873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.22573814 eV energy without entropy = -478.19538460 energy(sigma->0) = -478.21562029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2971589E+02 (-0.1471276E+02) number of electron 325.9999922 magnetization augmentation part 8.4511417 magnetization Broyden mixing: rms(total) = 0.37652E+01 rms(broyden)= 0.37629E+01 rms(prec ) = 0.40531E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5980 0.5980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37347.74918340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30742311 PAW double counting = 19932.57565233 -19263.80824288 entropy T*S EENTRO = 0.00884609 eigenvalues EBANDS = -2698.41031362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.50984348 eV energy without entropy = -448.51868957 energy(sigma->0) = -448.51279218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5083975E+01 (-0.2289029E+02) number of electron 326.0000049 magnetization augmentation part 9.4359129 magnetization Broyden mixing: rms(total) = 0.20632E+01 rms(broyden)= 0.20603E+01 rms(prec ) = 0.21846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7857 1.1639 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37374.70636472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24297013 PAW double counting = 24068.61069577 -23398.57003097 entropy T*S EENTRO = -0.02358351 eigenvalues EBANDS = -2677.71348023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.59381865 eV energy without entropy = -453.57023513 energy(sigma->0) = -453.58595748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6143866E+01 (-0.9005803E+00) number of electron 326.0000048 magnetization augmentation part 9.5043971 magnetization Broyden mixing: rms(total) = 0.12843E+01 rms(broyden)= 0.12841E+01 rms(prec ) = 0.13924E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 0.4628 0.9646 2.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37419.16293711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57606904 PAW double counting = 29336.97036855 -28667.50317715 entropy T*S EENTRO = 0.00563614 eigenvalues EBANDS = -2630.90188738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.44995302 eV energy without entropy = -447.45558916 energy(sigma->0) = -447.45183173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5771041E+00 (-0.3575070E+01) number of electron 325.9999995 magnetization augmentation part 8.9296811 magnetization Broyden mixing: rms(total) = 0.10465E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.11099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 2.0516 0.9963 0.4358 0.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37445.16557599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49498884 PAW double counting = 35137.13987668 -34468.77151036 entropy T*S EENTRO = 0.02053761 eigenvalues EBANDS = -2609.15714059 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.87284893 eV energy without entropy = -446.89338654 energy(sigma->0) = -446.87969480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.8288088E+00 (-0.3959611E+00) number of electron 325.9999989 magnetization augmentation part 8.9165632 magnetization Broyden mixing: rms(total) = 0.10085E+01 rms(broyden)= 0.10081E+01 rms(prec ) = 0.10710E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8913 1.9441 0.9784 0.4605 0.5368 0.5368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37446.77315433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59492858 PAW double counting = 35306.27198180 -34637.69143730 entropy T*S EENTRO = 0.01440021 eigenvalues EBANDS = -2607.02673397 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04404012 eV energy without entropy = -446.05844033 energy(sigma->0) = -446.04884019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1214708E+01 (-0.1369001E+00) number of electron 326.0000003 magnetization augmentation part 9.0292291 magnetization Broyden mixing: rms(total) = 0.62354E+00 rms(broyden)= 0.62320E+00 rms(prec ) = 0.67790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 1.8191 0.9697 0.9697 0.9510 0.4306 0.4637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37446.24319346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.12001512 PAW double counting = 34641.47455729 -33972.49274881 entropy T*S EENTRO = 0.02072024 eigenvalues EBANDS = -2606.27465777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.82933251 eV energy without entropy = -444.85005275 energy(sigma->0) = -444.83623925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.1821628E+00 (-0.8320443E+00) number of electron 326.0000036 magnetization augmentation part 9.4648469 magnetization Broyden mixing: rms(total) = 0.79196E+00 rms(broyden)= 0.78599E+00 rms(prec ) = 0.90510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9166 2.1346 0.8575 0.8575 0.9121 0.9121 0.4586 0.2840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37448.38081947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.94252007 PAW double counting = 34177.44380626 -33508.13488107 entropy T*S EENTRO = -0.00968409 eigenvalues EBANDS = -2604.43841193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.01149534 eV energy without entropy = -445.00181125 energy(sigma->0) = -445.00826731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4904228E+00 (-0.7911406E-01) number of electron 325.9999999 magnetization augmentation part 9.0344571 magnetization Broyden mixing: rms(total) = 0.50486E+00 rms(broyden)= 0.49738E+00 rms(prec ) = 0.53679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 2.1868 1.1148 1.1148 0.8090 0.5730 0.5730 0.4443 0.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37450.61467405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00895913 PAW double counting = 34952.04796901 -34282.77122489 entropy T*S EENTRO = 0.00869489 eigenvalues EBANDS = -2602.76677148 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52107250 eV energy without entropy = -444.52976739 energy(sigma->0) = -444.52397080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1415730E+00 (-0.1573274E+00) number of electron 326.0000019 magnetization augmentation part 9.2520648 magnetization Broyden mixing: rms(total) = 0.18940E+00 rms(broyden)= 0.18649E+00 rms(prec ) = 0.21988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 2.0751 2.0751 1.0369 0.7871 0.7871 0.6537 0.5873 0.4214 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37451.18757721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00279628 PAW double counting = 34792.74623913 -34123.31050637 entropy T*S EENTRO = -0.03726319 eigenvalues EBANDS = -2602.15916303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37949950 eV energy without entropy = -444.34223631 energy(sigma->0) = -444.36707844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2257930E+00 (-0.1436417E+00) number of electron 326.0000013 magnetization augmentation part 9.1629563 magnetization Broyden mixing: rms(total) = 0.98115E+00 rms(broyden)= 0.97605E+00 rms(prec ) = 0.10410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 2.1900 2.1900 0.8131 0.8131 0.9633 0.7319 0.5449 0.4191 0.2606 0.0496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37447.84882189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12655320 PAW double counting = 34648.43945423 -33978.90125045 entropy T*S EENTRO = -0.06238205 eigenvalues EBANDS = -2605.92482044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.60529252 eV energy without entropy = -444.54291047 energy(sigma->0) = -444.58449850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) : 0.2875657E+00 (-0.5861709E-01) number of electron 326.0000022 magnetization augmentation part 9.2890223 magnetization Broyden mixing: rms(total) = 0.52749E+00 rms(broyden)= 0.52572E+00 rms(prec ) = 0.57327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 2.2196 2.2196 0.9332 0.9332 0.9938 0.5819 0.5819 0.4876 0.4511 0.2681 0.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37447.75370708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17910516 PAW double counting = 34645.80431758 -33976.23818706 entropy T*S EENTRO = -0.07616541 eigenvalues EBANDS = -2605.79906487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31772679 eV energy without entropy = -444.24156138 energy(sigma->0) = -444.29233832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.1255800E-01 (-0.3752553E-01) number of electron 326.0000013 magnetization augmentation part 9.1837572 magnetization Broyden mixing: rms(total) = 0.18521E+00 rms(broyden)= 0.18150E+00 rms(prec ) = 0.19188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 2.1109 2.1109 2.1271 0.8819 0.8819 0.9527 0.6008 0.5558 0.5558 0.4261 0.2684 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37445.96913750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18738500 PAW double counting = 34693.47484594 -34023.92112537 entropy T*S EENTRO = -0.05727576 eigenvalues EBANDS = -2607.58583598 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30516879 eV energy without entropy = -444.24789303 energy(sigma->0) = -444.28607687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8150869E-01 (-0.1663794E-01) number of electron 326.0000008 magnetization augmentation part 9.1364901 magnetization Broyden mixing: rms(total) = 0.16962E+00 rms(broyden)= 0.16554E+00 rms(prec ) = 0.18379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 2.5027 1.8169 1.5646 1.0891 1.0891 0.9254 0.9254 0.5852 0.5852 0.5109 0.4250 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37445.16719067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25772254 PAW double counting = 34855.55422874 -34186.06342745 entropy T*S EENTRO = -0.00357784 eigenvalues EBANDS = -2608.53040771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38667748 eV energy without entropy = -444.38309965 energy(sigma->0) = -444.38548487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1513680E-03 (-0.4291045E-02) number of electron 326.0000009 magnetization augmentation part 9.1438361 magnetization Broyden mixing: rms(total) = 0.88856E-01 rms(broyden)= 0.87953E-01 rms(prec ) = 0.96634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 2.5462 1.4661 1.4661 1.3412 1.3412 0.9492 0.9492 0.7236 0.5543 0.5543 0.4552 0.4196 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37445.26867352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28915805 PAW double counting = 34813.22546997 -34143.70705897 entropy T*S EENTRO = -0.04102343 eigenvalues EBANDS = -2608.45067585 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38682885 eV energy without entropy = -444.34580543 energy(sigma->0) = -444.37315438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.8094844E-04 (-0.1241817E-02) number of electron 326.0000011 magnetization augmentation part 9.1628374 magnetization Broyden mixing: rms(total) = 0.73195E-01 rms(broyden)= 0.73100E-01 rms(prec ) = 0.78080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9816 2.5790 2.1457 2.1457 1.0439 1.0439 0.9201 0.9201 0.7670 0.7670 0.5647 0.5647 0.4988 0.4246 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37445.17894539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27807927 PAW double counting = 34806.61289442 -34137.08534535 entropy T*S EENTRO = -0.04190841 eigenvalues EBANDS = -2608.53749734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38674790 eV energy without entropy = -444.34483949 energy(sigma->0) = -444.37277843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2342154E-02 (-0.5348106E-03) number of electron 326.0000010 magnetization augmentation part 9.1596738 magnetization Broyden mixing: rms(total) = 0.48757E-01 rms(broyden)= 0.47944E-01 rms(prec ) = 0.54467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0292 2.6727 2.2106 2.2106 1.4422 0.9888 0.9888 1.1555 0.7983 0.7983 0.7687 0.5857 0.5857 0.4985 0.4249 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37444.73101362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29205822 PAW double counting = 34823.09726747 -34153.57594619 entropy T*S EENTRO = -0.02230005 eigenvalues EBANDS = -2609.01513079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38909006 eV energy without entropy = -444.36679001 energy(sigma->0) = -444.38165671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.3189667E-02 (-0.5045802E-03) number of electron 326.0000011 magnetization augmentation part 9.1743703 magnetization Broyden mixing: rms(total) = 0.11292E-01 rms(broyden)= 0.11075E-01 rms(prec ) = 0.12480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 3.0950 2.4493 2.0919 2.0919 0.9972 0.9972 1.0523 0.7748 0.7748 0.8344 0.8344 0.5780 0.5780 0.4990 0.4248 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37444.65052262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29480971 PAW double counting = 34806.57792530 -34137.05152041 entropy T*S EENTRO = -0.02864283 eigenvalues EBANDS = -2609.10030375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39227973 eV energy without entropy = -444.36363689 energy(sigma->0) = -444.38273211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.3357804E-02 (-0.2947182E-03) number of electron 326.0000012 magnetization augmentation part 9.1879882 magnetization Broyden mixing: rms(total) = 0.18784E-01 rms(broyden)= 0.18643E-01 rms(prec ) = 0.22193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 3.3309 2.5583 2.0863 2.0863 1.1212 1.1212 0.9436 0.9436 0.9849 0.7763 0.7763 0.7353 0.5795 0.5795 0.5001 0.4249 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37444.44804425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29062976 PAW double counting = 34795.28687774 -34125.75674128 entropy T*S EENTRO = -0.02972803 eigenvalues EBANDS = -2609.30460635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39563753 eV energy without entropy = -444.36590950 energy(sigma->0) = -444.38572818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5226675E-03 (-0.9367101E-04) number of electron 326.0000012 magnetization augmentation part 9.1828167 magnetization Broyden mixing: rms(total) = 0.12794E-01 rms(broyden)= 0.12687E-01 rms(prec ) = 0.13525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1430 3.6544 2.3457 2.3457 2.2376 1.2911 1.2911 0.9401 0.9401 1.1464 0.7501 0.7501 0.8017 0.8017 0.5793 0.5793 0.4994 0.4248 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37444.11286174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29060148 PAW double counting = 34796.32332098 -34126.79482637 entropy T*S EENTRO = -0.02554751 eigenvalues EBANDS = -2609.64282192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39616020 eV energy without entropy = -444.37061269 energy(sigma->0) = -444.38764436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.7142713E-03 (-0.2394981E-04) number of electron 326.0000012 magnetization augmentation part 9.1851061 magnetization Broyden mixing: rms(total) = 0.11856E-01 rms(broyden)= 0.11842E-01 rms(prec ) = 0.13419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 3.9635 2.6254 2.6254 1.5383 1.5383 1.2253 1.2253 0.9663 0.9663 1.1342 0.7629 0.7629 0.7774 0.7774 0.5793 0.5793 0.4995 0.4248 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37444.02228353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29315278 PAW double counting = 34800.63524851 -34131.11046047 entropy T*S EENTRO = -0.02740739 eigenvalues EBANDS = -2609.73109925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39687447 eV energy without entropy = -444.36946708 energy(sigma->0) = -444.38773867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3360404E-03 (-0.3112841E-04) number of electron 326.0000012 magnetization augmentation part 9.1802411 magnetization Broyden mixing: rms(total) = 0.12423E-01 rms(broyden)= 0.12378E-01 rms(prec ) = 0.13150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2029 4.6208 2.4099 2.4099 1.9659 1.9659 1.2197 1.2197 0.9601 0.9601 1.0880 0.7564 0.7564 0.8428 0.8428 0.8204 0.5799 0.5799 0.4994 0.4248 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37443.89258622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29576458 PAW double counting = 34809.23789738 -34139.71641856 entropy T*S EENTRO = -0.02502288 eigenvalues EBANDS = -2609.86281969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39721051 eV energy without entropy = -444.37218763 energy(sigma->0) = -444.38886955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.1154997E-03 (-0.7545398E-05) number of electron 326.0000012 magnetization augmentation part 9.1809167 magnetization Broyden mixing: rms(total) = 0.54955E-02 rms(broyden)= 0.54578E-02 rms(prec ) = 0.59102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2413 5.1738 2.4557 2.4557 2.2330 2.2330 1.2218 1.2218 0.9663 0.9663 1.0237 1.0237 0.7642 0.7642 0.8936 0.7451 0.7451 0.5799 0.5799 0.4994 0.4248 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37443.80166465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29474574 PAW double counting = 34809.72786630 -34140.20633398 entropy T*S EENTRO = -0.02688969 eigenvalues EBANDS = -2609.95102460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39732601 eV energy without entropy = -444.37043631 energy(sigma->0) = -444.38836278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.2992441E-03 (-0.6900458E-05) number of electron 326.0000012 magnetization augmentation part 9.1792041 magnetization Broyden mixing: rms(total) = 0.48830E-02 rms(broyden)= 0.48739E-02 rms(prec ) = 0.53419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 5.5277 2.5628 2.5628 2.1003 2.1003 1.5087 1.5087 0.9651 0.9651 1.0764 1.0764 1.0422 0.7592 0.7592 0.7828 0.7828 0.2679 0.5799 0.5799 0.4248 0.4994 0.6683 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37443.71318986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29594106 PAW double counting = 34812.69451715 -34143.17470052 entropy T*S EENTRO = -0.02676086 eigenvalues EBANDS = -2610.03940711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39762525 eV energy without entropy = -444.37086439 energy(sigma->0) = -444.38870496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.9433797E-04 (-0.1708528E-05) number of electron 326.0000012 magnetization augmentation part 9.1791041 magnetization Broyden mixing: rms(total) = 0.34307E-02 rms(broyden)= 0.34237E-02 rms(prec ) = 0.37380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3044 6.1856 2.7747 2.3991 2.3991 2.1039 1.5210 1.5210 1.0878 1.0878 0.9532 0.9532 0.9562 0.9562 0.9424 0.7630 0.7630 0.7588 0.7588 0.5799 0.5799 0.4994 0.4248 0.2679 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37443.68618199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29578971 PAW double counting = 34811.87897165 -34142.35883679 entropy T*S EENTRO = -0.02721439 eigenvalues EBANDS = -2610.06622267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39771959 eV energy without entropy = -444.37050520 energy(sigma->0) = -444.38864813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.6910958E-04 (-0.2451040E-05) number of electron 326.0000012 magnetization augmentation part 9.1801990 magnetization Broyden mixing: rms(total) = 0.21787E-02 rms(broyden)= 0.21070E-02 rms(prec ) = 0.22902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 6.3064 2.8743 2.4526 2.4526 1.6765 1.5752 1.5752 1.1595 1.1595 0.9646 0.9646 1.0742 1.0742 0.7657 0.7657 0.8805 0.7812 0.7812 0.2679 0.5800 0.5800 0.4248 0.4994 0.5985 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37443.63747261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29373523 PAW double counting = 34810.10864669 -34140.58691637 entropy T*S EENTRO = -0.02838095 eigenvalues EBANDS = -2610.11337559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39778870 eV energy without entropy = -444.36940775 energy(sigma->0) = -444.38832838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3118038E-04 (-0.1074514E-05) number of electron 326.0000012 magnetization augmentation part 9.1804535 magnetization Broyden mixing: rms(total) = 0.32273E-02 rms(broyden)= 0.32178E-02 rms(prec ) = 0.34776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 6.3904 3.0243 2.4181 2.4181 1.8394 1.5757 1.5757 1.1720 1.1720 1.1379 1.1379 0.9654 0.9654 0.8446 0.8446 0.7599 0.7599 0.8424 0.7444 0.7444 0.5799 0.5799 0.2679 0.4994 0.4248 0.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37443.61966126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29344723 PAW double counting = 34809.95367749 -34140.43165183 entropy T*S EENTRO = -0.02869122 eigenvalues EBANDS = -2610.13091518 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39781988 eV energy without entropy = -444.36912866 energy(sigma->0) = -444.38825614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.5532605E-05 (-0.5121863E-06) number of electron 326.0000012 magnetization augmentation part 9.1804535 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22767.68410068 -Hartree energ DENC = -37443.59773728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29414923 PAW double counting = 34810.30096943 -34140.77931268 entropy T*S EENTRO = -0.02838306 eigenvalues EBANDS = -2610.15348593 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39782541 eV energy without entropy = -444.36944235 energy(sigma->0) = -444.38836439 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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-.873E-02 ----------------------------------------------------------------------------------------------- -.744E+02 0.476E+02 0.203E+02 0.199E-12 0.193E-11 0.284E-13 0.744E+02 -.475E+02 -.203E+02 -.195E-01 -.107E+00 0.217E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50137 7.77949 0.68286 -0.003927 0.010791 0.005333 6.50323 9.75725 4.82121 -0.002960 -0.006612 -0.002112 0.75400 7.77640 2.09339 -0.005259 0.006359 -0.003427 0.75441 9.70779 3.44662 -0.011739 -0.009540 -0.003906 6.56089 13.70349 4.73376 -0.021273 -0.008954 -0.011871 0.78975 13.60939 3.32759 0.042084 0.008354 0.039914 6.51325 11.62060 0.69865 -0.008642 -0.018985 0.002183 6.47671 5.80701 4.79213 0.002419 -0.001590 -0.000539 0.76088 11.60971 2.08820 0.017592 -0.005136 0.009253 0.72849 5.78814 3.40268 0.001637 0.002590 -0.000323 2.58438 16.67019 5.65481 -0.018229 -0.037257 -0.203999 6.50499 7.79268 6.11812 0.000147 0.004072 -0.002266 6.50819 9.72088 10.17587 -0.003811 -0.028829 0.000661 0.75849 7.80671 7.51895 -0.004710 -0.012548 -0.013982 0.76140 9.78655 8.80187 -0.001650 -0.013571 0.011087 6.51983 13.62052 10.28587 -0.004657 0.017642 -0.031495 0.77775 13.71797 8.93328 0.014865 -0.060331 0.001690 6.51360 11.75234 6.09872 -0.000761 -0.001245 0.004283 6.47619 5.78618 10.21547 0.001110 0.012926 0.004048 0.75901 11.78119 7.51379 -0.002693 0.033188 0.032654 0.72978 5.81001 8.82953 -0.000484 -0.007175 0.005692 2.66901 7.77544 0.68282 0.004213 0.006492 0.009334 2.67273 9.75938 4.81728 0.000435 -0.010770 -0.022302 4.58462 7.77855 2.09344 0.003667 0.011333 -0.001635 4.59002 9.71188 3.44498 0.013112 -0.014340 -0.003767 2.71088 13.67391 4.70382 0.021680 -0.023376 -0.003688 4.64821 13.63121 3.34299 -0.048373 0.019569 0.043047 2.68668 11.60118 0.72386 0.006519 0.011596 -0.021818 2.64477 5.80544 4.79045 0.003805 -0.007204 -0.005344 4.61040 11.62198 2.09759 -0.017282 0.008639 0.033789 4.56071 5.78962 3.40292 0.005612 0.008922 -0.003192 2.67141 7.79397 6.11343 0.000421 -0.008483 0.008932 2.67550 9.71536 10.17955 0.007522 -0.003332 0.008182 4.58666 7.79854 7.51531 0.006445 -0.001998 -0.005223 4.59105 9.77219 8.80292 0.002243 -0.006128 0.014216 2.68385 13.59281 10.31747 0.000371 0.025288 -0.032070 4.58318 13.67795 8.92718 -0.032763 0.055722 -0.039099 2.67408 11.74532 6.10492 0.004497 0.050590 -0.012524 2.64431 5.78464 10.21663 0.003017 -0.001656 0.002325 4.59408 11.75775 7.50505 0.011514 0.037023 0.020014 4.55977 5.80599 8.82943 0.003247 -0.006536 0.004752 4.62786 16.71720 8.00500 0.112515 -0.069602 -0.114622 2.70605 15.03049 5.63638 0.051144 0.012350 -0.044008 0.85086 14.93491 2.29534 -0.008171 -0.010224 0.007944 2.56016 4.50792 5.86493 0.000225 0.003281 0.005989 0.64210 4.48003 2.34069 0.004445 0.003411 0.000735 2.77989 14.91285 0.51451 0.012259 -0.007563 -0.001154 0.95531 15.16185 8.15485 0.040862 0.004518 0.000726 2.55889 4.47996 0.44521 0.002427 -0.001356 -0.000329 0.64467 4.52199 7.74381 0.000781 0.002161 -0.003853 6.54694 15.03411 5.71266 -0.023810 -0.007433 0.004251 4.70805 14.94110 2.29404 0.011987 -0.008700 0.004402 6.39069 4.51028 5.86747 0.003362 0.001185 0.002903 4.47592 4.48194 2.34029 0.003411 0.006578 0.001827 6.60358 14.94111 0.48514 -0.003202 0.007368 0.004152 4.55128 15.07459 8.05257 -0.046153 0.070510 -0.049937 6.39090 4.48131 0.44418 0.004711 0.009516 -0.003755 4.47568 4.51624 7.74579 0.001179 0.000939 -0.002652 0.08670 15.03047 1.64089 -0.009535 0.022095 -0.003302 7.15130 4.42389 6.51900 0.001858 -0.002216 -0.000721 1.40072 4.38797 1.68927 0.001156 -0.000711 0.003168 2.00916 15.04101 1.15352 0.000191 -0.000737 0.005870 0.21030 15.76719 7.97967 -0.096626 0.035315 0.003132 7.14937 4.39028 1.09619 -0.001006 -0.000297 -0.003817 1.40626 4.43002 7.09415 0.002082 0.001225 0.002317 7.19188 15.76664 5.61519 -0.017352 0.011419 -0.031077 3.93177 15.04499 1.65333 0.004772 0.000039 0.018248 3.32047 4.41793 6.51600 0.001890 0.004344 -0.001439 5.23413 4.39149 1.68802 -0.001306 -0.002322 0.003952 5.83685 15.04904 1.13645 -0.000366 0.015705 0.009742 3.31756 4.38996 1.09696 -0.000306 -0.001840 -0.003138 5.23688 4.42740 7.09508 0.001555 -0.000971 0.003249 3.32930 18.89616 7.09867 -0.255185 1.811568 0.337215 3.60632 17.36231 6.80789 0.311519 0.195085 -0.290105 6.17014 17.08563 7.80030 0.166645 0.028229 -0.034351 2.78493 17.19351 4.17463 0.060332 -0.017236 -0.239878 4.27024 17.21975 9.47465 -0.099456 0.089697 -0.053862 1.01271 16.93344 5.93676 0.040973 0.106514 0.081672 3.19115 19.87365 7.32153 -0.343388 -0.939331 0.369070 4.50459 18.79834 5.62836 0.074618 -1.408010 0.174631 ----------------------------------------------------------------------------------- total drift: -0.007829 0.032068 -0.024537 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3978254129 eV energy without entropy= -444.3694423526 energy(sigma->0) = -444.38836439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.926 0.061 1.710 3 0.725 0.924 0.057 1.705 4 0.723 0.931 0.062 1.717 5 0.705 0.923 0.165 1.793 6 0.710 0.926 0.152 1.788 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.626 0.951 0.483 2.059 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.711 0.926 0.152 1.788 17 0.705 0.923 0.166 1.794 18 0.726 0.920 0.056 1.701 19 0.706 0.916 0.149 1.771 20 0.726 0.915 0.055 1.696 21 0.706 0.915 0.149 1.770 22 0.725 0.924 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.725 0.924 0.057 1.705 25 0.723 0.931 0.062 1.716 26 0.705 0.915 0.168 1.788 27 0.711 0.920 0.152 1.783 28 0.726 0.941 0.060 1.727 29 0.706 0.915 0.148 1.769 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 1.707 33 0.723 0.930 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.710 0.928 0.153 1.791 37 0.704 0.915 0.167 1.786 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.624 0.948 0.483 2.056 43 1.238 2.968 0.005 4.211 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 2.937 0.009 4.193 48 1.245 2.945 0.010 4.199 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 0.010 4.198 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 1.247 2.935 0.009 4.191 56 1.237 2.967 0.005 4.209 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 0.148 0.006 0.000 0.154 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.125 0.006 0.000 0.131 74 0.998 2.082 0.007 3.087 75 1.473 3.755 0.005 5.233 76 1.475 3.752 0.006 5.233 77 1.475 3.749 0.006 5.229 78 1.472 3.755 0.005 5.232 79 1.472 3.731 0.006 5.208 80 1.498 3.571 0.001 5.070 -------------------------------------------------- tot 61.81 110.35 5.01 177.18 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 788.976 User time (sec): 786.960 System time (sec): 2.016 Elapsed time (sec): 789.071 Maximum memory used (kb): 1588092. Average memory used (kb): N/A Minor page faults: 182604 Major page faults: 0 Voluntary context switches: 8601