vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 17:25:26 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.860 0.543 0.440- 51 1.63 6 2.38 18 2.38 27 2.38 6 0.105 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.38 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.350 0.660 0.518- 76 1.62 80 1.72 43 1.72 74 1.73 78 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.544 0.821- 48 1.59 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.37 24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.353 0.541 0.434- 43 1.62 27 2.36 6 2.36 38 2.37 27 0.608 0.541 0.311- 52 1.67 26 2.36 30 2.38 5 2.38 28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.351 0.465 0.560- 23 2.37 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 18 2.38 38 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.588 0.663 0.746- 75 1.59 77 1.60 56 1.66 74 1.69 43 0.339 0.592 0.523- 26 1.62 11 1.72 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.110 0.604 0.781- 63 1.02 17 1.59 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.539- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.597 0.744- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.110 0.626 0.702- 48 1.02 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.950 0.622 0.531- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.438 0.753 0.654- 79 0.98 74 0.442 0.689 0.647- 42 1.69 11 1.73 75 0.784 0.681 0.719- 42 1.59 76 0.265 0.683 0.391- 11 1.62 77 0.547 0.679 0.885- 42 1.60 78 0.142 0.662 0.586- 11 1.76 79 0.437 0.791 0.659- 73 0.98 80 0.555 0.660 0.452- 11 1.72 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) 0.849595890 0.307932850 0.062633720 0.850221220 0.385253770 0.444353580 0.099524640 0.307629150 0.192571780 0.099665720 0.383580230 0.317850510 0.859962210 0.542773270 0.439733070 0.104606210 0.537970040 0.305458950 0.848495250 0.458905080 0.066305600 0.845881070 0.229954480 0.442226270 0.099666030 0.458704380 0.192778160 0.095630650 0.229177370 0.313651610 0.349917850 0.660162890 0.517995410 0.850065760 0.308178280 0.565205770 0.849591200 0.384535870 0.938829900 0.099884970 0.309547350 0.694573620 0.100643210 0.388237290 0.812986580 0.852268890 0.537575150 0.951081360 0.103296850 0.543630440 0.820528780 0.851144590 0.464248380 0.560535100 0.845959910 0.229270800 0.942575190 0.101251160 0.466804890 0.690505990 0.096151080 0.230448790 0.814977050 0.349539070 0.307966370 0.062723420 0.349962090 0.385433300 0.443874240 0.599590050 0.308088880 0.192470410 0.600532540 0.383961350 0.318339720 0.353490930 0.541072610 0.434025350 0.607861880 0.541381300 0.310740160 0.353425130 0.458826240 0.068749170 0.345534420 0.229709540 0.442046000 0.602586030 0.460625640 0.198395640 0.595818950 0.229673790 0.313874530 0.349118030 0.308095330 0.564678670 0.350883830 0.384793440 0.939717430 0.599379040 0.308705360 0.693572220 0.600014220 0.386777760 0.812419290 0.353634840 0.537109460 0.953367090 0.600875140 0.541817340 0.818702850 0.351488230 0.464616330 0.560202770 0.346234430 0.229253790 0.942700400 0.601210950 0.465007330 0.690913370 0.595989730 0.229962200 0.814609510 0.588067170 0.662684820 0.745748770 0.339497690 0.592212530 0.523206910 0.112947230 0.589441100 0.208428470 0.334889480 0.178171710 0.540378080 0.084592020 0.177451910 0.215914660 0.364092130 0.589317080 0.046847000 0.109595300 0.604185260 0.781201450 0.334853120 0.177768290 0.041065340 0.084945110 0.179940410 0.713869250 0.874940070 0.590823930 0.539211350 0.616522060 0.591411790 0.210306530 0.834627580 0.178518740 0.540762910 0.585017150 0.178049760 0.215852320 0.861281000 0.590019350 0.044223170 0.595219900 0.597297740 0.744425520 0.834871740 0.177770590 0.040899620 0.584790850 0.179174120 0.714302460 0.012584330 0.594329530 0.149048090 0.933767530 0.175292990 0.601011250 0.183582550 0.173876090 0.155794280 0.263687620 0.594147590 0.106710680 0.110481770 0.625905640 0.702020020 0.933881300 0.174062080 0.100980880 0.184517930 0.176020940 0.654168490 0.950300550 0.622410000 0.531105950 0.514785370 0.595557510 0.151899750 0.433939320 0.174713560 0.600581180 0.683996300 0.174407280 0.155736680 0.762395450 0.594690790 0.105652670 0.433830620 0.174228010 0.101218440 0.684112250 0.175576110 0.654289860 0.438070750 0.752835880 0.653505480 0.442111680 0.689371390 0.647181840 0.783938030 0.680560280 0.719280070 0.265194490 0.682754020 0.391474830 0.546615130 0.679186170 0.885070650 0.141549520 0.661897470 0.585515940 0.436554560 0.791469690 0.659489140 0.554802170 0.659504030 0.452391140 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) 0.84959589 0.30793285 0.06263372 0.85022122 0.38525377 0.44435358 0.09952464 0.30762915 0.19257178 0.09966572 0.38358023 0.31785051 0.85996221 0.54277327 0.43973307 0.10460621 0.53797004 0.30545895 0.84849525 0.45890508 0.06630560 0.84588107 0.22995448 0.44222627 0.09966603 0.45870438 0.19277816 0.09563065 0.22917737 0.31365161 0.34991785 0.66016289 0.51799541 0.85006576 0.30817828 0.56520577 0.84959120 0.38453587 0.93882990 0.09988497 0.30954735 0.69457362 0.10064321 0.38823729 0.81298658 0.85226889 0.53757515 0.95108136 0.10329685 0.54363044 0.82052878 0.85114459 0.46424838 0.56053510 0.84595991 0.22927080 0.94257519 0.10125116 0.46680489 0.69050599 0.09615108 0.23044879 0.81497705 0.34953907 0.30796637 0.06272342 0.34996209 0.38543330 0.44387424 0.59959005 0.30808888 0.19247041 0.60053254 0.38396135 0.31833972 0.35349093 0.54107261 0.43402535 0.60786188 0.54138130 0.31074016 0.35342513 0.45882624 0.06874917 0.34553442 0.22970954 0.44204600 0.60258603 0.46062564 0.19839564 0.59581895 0.22967379 0.31387453 0.34911803 0.30809533 0.56467867 0.35088383 0.38479344 0.93971743 0.59937904 0.30870536 0.69357222 0.60001422 0.38677776 0.81241929 0.35363484 0.53710946 0.95336709 0.60087514 0.54181734 0.81870285 0.35148823 0.46461633 0.56020277 0.34623443 0.22925379 0.94270040 0.60121095 0.46500733 0.69091337 0.59598973 0.22996220 0.81460951 0.58806717 0.66268482 0.74574877 0.33949769 0.59221253 0.52320691 0.11294723 0.58944110 0.20842847 0.33488948 0.17817171 0.54037808 0.08459202 0.17745191 0.21591466 0.36409213 0.58931708 0.04684700 0.10959530 0.60418526 0.78120145 0.33485312 0.17776829 0.04106534 0.08494511 0.17994041 0.71386925 0.87494007 0.59082393 0.53921135 0.61652206 0.59141179 0.21030653 0.83462758 0.17851874 0.54076291 0.58501715 0.17804976 0.21585232 0.86128100 0.59001935 0.04422317 0.59521990 0.59729774 0.74442552 0.83487174 0.17777059 0.04089962 0.58479085 0.17917412 0.71430246 0.01258433 0.59432953 0.14904809 0.93376753 0.17529299 0.60101125 0.18358255 0.17387609 0.15579428 0.26368762 0.59414759 0.10671068 0.11048177 0.62590564 0.70202002 0.93388130 0.17406208 0.10098088 0.18451793 0.17602094 0.65416849 0.95030055 0.62241000 0.53110595 0.51478537 0.59555751 0.15189975 0.43393932 0.17471356 0.60058118 0.68399630 0.17440728 0.15573668 0.76239545 0.59469079 0.10565267 0.43383062 0.17422801 0.10121844 0.68411225 0.17557611 0.65428986 0.43807075 0.75283588 0.65350548 0.44211168 0.68937139 0.64718184 0.78393803 0.68056028 0.71928007 0.26519449 0.68275402 0.39147483 0.54661513 0.67918617 0.88507065 0.14154952 0.66189747 0.58551594 0.43655456 0.79146969 0.65948914 0.55480217 0.65950403 0.45239114 position of ions in cartesian coordinates (Angst): 6.51053826 7.79876895 0.67877791 6.51533023 9.75701403 4.81557528 0.76266727 7.79107738 2.08695045 0.76374838 9.71462962 3.44462862 6.58997641 13.74638439 4.76550161 0.80160785 13.62473683 3.31033806 6.50210395 11.62232184 0.71857103 6.48207123 5.82387315 4.79252107 0.76375075 11.61723887 2.08918704 0.73282723 5.80419191 3.39912405 2.68145548 16.71941738 5.61365094 6.51413893 7.80498475 6.12528188 6.51050232 9.73883235 10.17434372 0.76542851 7.83965810 7.52727491 0.77123898 9.83257525 8.81054694 6.53102173 13.61473576 10.30711598 0.79157409 13.76809325 8.89228373 6.52240611 11.75764732 6.07466462 6.48267539 5.80655813 10.21493240 0.77589776 11.82239401 7.48319295 0.73681534 5.83639215 8.83211818 2.67855285 7.79961788 0.67975001 2.68179449 9.76156084 4.81038055 4.59471851 7.80272059 2.08585188 4.60194091 9.72428194 3.44993031 2.70883635 13.70331314 4.70364556 4.65810637 13.71113108 3.36757191 2.70833211 11.62032512 0.74505263 2.64786481 5.81766975 4.79056743 4.61767701 11.66589708 2.15006513 4.56582020 5.81676434 3.40153989 2.67532638 7.80288395 6.11956956 2.68885788 9.74535562 10.18396212 4.59310152 7.81833369 7.51642248 4.59796897 9.79561091 8.80439907 2.70993914 13.60294161 10.33188703 4.60456629 13.72217432 8.87249565 2.69348946 11.76696610 6.07106307 2.65322906 5.80612734 10.21628934 4.60713963 11.77686864 7.48760783 4.56712890 5.82406867 8.82813506 4.50641753 16.78328829 8.08187332 2.60160475 14.99849298 5.67012932 0.86552592 14.92830319 2.25879352 2.56629157 4.51241236 5.85621775 0.64823711 4.49418256 2.33992331 2.79007440 14.92516223 0.50769312 0.83983974 15.30171673 8.46608323 2.56601294 4.50219527 0.44503577 0.65094287 4.55720681 7.73638667 6.70475325 14.96332502 5.84357359 4.72447020 14.97821328 2.27914655 6.39583461 4.52120131 5.86038825 4.48304492 4.50932383 2.33924771 6.60008243 14.94294806 0.47925799 4.56122962 15.12728202 8.06753291 6.39770563 4.50225352 0.44323982 4.48131076 4.53779960 7.74108148 0.09643498 15.05210854 1.61527290 7.15555396 4.43950532 6.51331518 1.40681144 4.40362063 1.68838312 2.02066460 15.04750069 1.15645138 0.84663285 15.85181142 7.60797348 7.15642579 4.40833105 1.09435605 1.41397935 4.45794153 7.08939401 7.28224814 15.76328014 5.75573327 3.94485177 15.08320861 1.64617708 3.32532040 4.42483056 6.50865440 5.24153205 4.41707365 1.68775889 5.84231257 15.06125789 1.14498545 3.32448742 4.41253343 1.09693055 5.24242058 4.44667568 7.09070933 3.35697996 19.06647206 7.08220880 3.38794602 17.45915770 7.01367787 6.00739552 17.23600576 7.79502513 2.03221190 17.29156486 4.24251452 4.18876640 17.20120478 9.59174075 1.08470813 16.76334770 6.34538848 3.34536125 20.04491966 7.14705528 4.25150451 16.70273096 4.90268041 -------------------------------------------------------------------------------------------------------- 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 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. 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 4215 (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) : 0.2096555E+04 (-0.1161110E+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 = 24103.50950871 -Hartree energ DENC = -38278.28932337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21778103 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00211906 eigenvalues EBANDS = -538.97223867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.55519964 eV energy without entropy = 2096.55308059 energy(sigma->0) = 2096.55449329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239473E+04 (-0.2149515E+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 = 24103.50950871 -Hartree energ DENC = -38278.28932337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21778103 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01396546 eigenvalues EBANDS = -2778.45704413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.91775941 eV energy without entropy = -142.93172487 energy(sigma->0) = -142.92241457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3232248E+03 (-0.3198541E+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 = 24103.50950871 -Hartree energ DENC = -38278.28932337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21778103 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01521083 eigenvalues EBANDS = -3101.65270123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.14259280 eV energy without entropy = -466.12738197 energy(sigma->0) = -466.13752252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1299571E+02 (-0.1294305E+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 = 24103.50950871 -Hartree energ DENC = -38278.28932337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21778103 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01545880 eigenvalues EBANDS = -3114.64816196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.13830150 eV energy without entropy = -479.12284270 energy(sigma->0) = -479.13314857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4690080E+00 (-0.4687420E+00) number of electron 325.9999811 magnetization augmentation part 12.2014610 magnetization Broyden mixing: rms(total) = 0.42720E+01 rms(broyden)= 0.42687E+01 rms(prec ) = 0.44548E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38278.28932337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21778103 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01548574 eigenvalues EBANDS = -3115.11714301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.60730949 eV energy without entropy = -479.59182375 energy(sigma->0) = -479.60214758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3251880E+02 (-0.1425838E+02) number of electron 325.9999841 magnetization augmentation part 9.4424275 magnetization Broyden mixing: rms(total) = 0.27119E+01 rms(broyden)= 0.27100E+01 rms(prec ) = 0.27733E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38683.62816984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.43995026 PAW double counting = 19904.61793491 -19235.63295301 entropy T*S EENTRO = 0.01184705 eigenvalues EBANDS = -2697.28850318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.08851090 eV energy without entropy = -447.10035795 energy(sigma->0) = -447.09245992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1974666E+01 (-0.7589485E+01) number of electron 325.9999849 magnetization augmentation part 9.1017085 magnetization Broyden mixing: rms(total) = 0.13662E+01 rms(broyden)= 0.13644E+01 rms(prec ) = 0.14331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 1.1955 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38739.12506747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.44657375 PAW double counting = 26887.36710619 -26218.40823504 entropy T*S EENTRO = -0.01506668 eigenvalues EBANDS = -2647.71987017 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.06317652 eV energy without entropy = -449.04810984 energy(sigma->0) = -449.05815429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.2881516E+01 (-0.8244342E+00) number of electron 325.9999845 magnetization augmentation part 9.0984297 magnetization Broyden mixing: rms(total) = 0.83329E+00 rms(broyden)= 0.83171E+00 rms(prec ) = 0.88085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0598 1.4929 1.1396 0.5469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38746.74480482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.98775584 PAW double counting = 30812.18886618 -30142.81342470 entropy T*S EENTRO = -0.02807667 eigenvalues EBANDS = -2640.16335909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.18166034 eV energy without entropy = -446.15358367 energy(sigma->0) = -446.17230145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5363544E+00 (-0.1303083E+01) number of electron 325.9999843 magnetization augmentation part 9.4094345 magnetization Broyden mixing: rms(total) = 0.47144E+00 rms(broyden)= 0.46868E+00 rms(prec ) = 0.54680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1431 2.1791 0.9649 0.9649 0.4636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38767.07910672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79048680 PAW double counting = 33236.08924140 -32566.61285309 entropy T*S EENTRO = -0.00712014 eigenvalues EBANDS = -2622.29004586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.71801469 eV energy without entropy = -446.71089455 energy(sigma->0) = -446.71564131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7140759E+00 (-0.5906926E-01) number of electron 325.9999843 magnetization augmentation part 9.1814100 magnetization Broyden mixing: rms(total) = 0.39008E+00 rms(broyden)= 0.38757E+00 rms(prec ) = 0.43254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 2.2391 1.0836 1.0836 0.8111 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.67956759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48026958 PAW double counting = 34946.74700783 -34277.52428724 entropy T*S EENTRO = -0.04269949 eigenvalues EBANDS = -2598.37604477 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00393876 eV energy without entropy = -445.96123927 energy(sigma->0) = -445.98970560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1318176E+00 (-0.3169565E+00) number of electron 325.9999845 magnetization augmentation part 9.3233375 magnetization Broyden mixing: rms(total) = 0.41838E+00 rms(broyden)= 0.41556E+00 rms(prec ) = 0.48734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 2.3146 1.4864 0.9453 0.9453 0.5747 0.3424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38797.97940544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85974135 PAW double counting = 34973.74311226 -34304.45391269 entropy T*S EENTRO = 0.01728852 eigenvalues EBANDS = -2593.71396328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13575638 eV energy without entropy = -446.15304489 energy(sigma->0) = -446.14151921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1705122E+00 (-0.1054622E+00) number of electron 325.9999845 magnetization augmentation part 9.1426669 magnetization Broyden mixing: rms(total) = 0.26711E+00 rms(broyden)= 0.26387E+00 rms(prec ) = 0.30001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 2.3399 2.3399 0.9826 0.9826 0.9599 0.5351 0.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38796.59987412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08952048 PAW double counting = 34994.87477313 -34325.54350520 entropy T*S EENTRO = -0.05648538 eigenvalues EBANDS = -2595.12105599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96524416 eV energy without entropy = -445.90875878 energy(sigma->0) = -445.94641570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2091608E-01 (-0.1095391E+00) number of electron 325.9999844 magnetization augmentation part 9.3051841 magnetization Broyden mixing: rms(total) = 0.28822E+00 rms(broyden)= 0.28640E+00 rms(prec ) = 0.33466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 2.3954 2.3954 0.9527 0.9527 0.8690 0.8345 0.4971 0.3032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38793.78839880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84238330 PAW double counting = 34697.55930402 -34028.07239694 entropy T*S EENTRO = -0.03630020 eigenvalues EBANDS = -2597.88213454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98616024 eV energy without entropy = -445.94986005 energy(sigma->0) = -445.97406018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.5418342E-01 (-0.3689816E-01) number of electron 325.9999844 magnetization augmentation part 9.2222724 magnetization Broyden mixing: rms(total) = 0.55143E-01 rms(broyden)= 0.51506E-01 rms(prec ) = 0.58699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.3899 2.3899 1.3923 0.9406 0.9406 0.7899 0.7899 0.4810 0.3002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38793.09810564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94430550 PAW double counting = 34686.40467226 -34016.91819805 entropy T*S EENTRO = -0.07696489 eigenvalues EBANDS = -2598.57906892 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93197683 eV energy without entropy = -445.85501193 energy(sigma->0) = -445.90632186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6881471E-02 (-0.1154819E-02) number of electron 325.9999844 magnetization augmentation part 9.2186569 magnetization Broyden mixing: rms(total) = 0.48063E-01 rms(broyden)= 0.47930E-01 rms(prec ) = 0.54987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 2.6507 2.5799 1.2855 0.9593 0.9593 0.8945 0.8945 0.6882 0.4835 0.3006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38793.83381598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01792554 PAW double counting = 34691.34519508 -34021.85974872 entropy T*S EENTRO = -0.07858724 eigenvalues EBANDS = -2597.92120989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93885830 eV energy without entropy = -445.86027105 energy(sigma->0) = -445.91266255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1476526E-02 (-0.1725901E-02) number of electron 325.9999844 magnetization augmentation part 9.2433582 magnetization Broyden mixing: rms(total) = 0.43385E-01 rms(broyden)= 0.42986E-01 rms(prec ) = 0.50832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 2.9918 2.2632 1.9286 0.9613 0.9613 0.8366 0.8366 0.8353 0.6301 0.4819 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38793.43572477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00520913 PAW double counting = 34634.67982881 -33965.17256236 entropy T*S EENTRO = -0.07692481 eigenvalues EBANDS = -2598.33154374 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94033482 eV energy without entropy = -445.86341002 energy(sigma->0) = -445.91469322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.9084606E-03 (-0.8215554E-03) number of electron 325.9999844 magnetization augmentation part 9.2272029 magnetization Broyden mixing: rms(total) = 0.13537E-01 rms(broyden)= 0.13168E-01 rms(prec ) = 0.16001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 3.1062 2.3022 2.3022 0.9473 0.9473 0.9798 0.9798 0.7883 0.7883 0.3007 0.4859 0.5831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38793.51491676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04738614 PAW double counting = 34638.24665893 -33968.75073005 entropy T*S EENTRO = -0.07878583 eigenvalues EBANDS = -2598.28223863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94124328 eV energy without entropy = -445.86245746 energy(sigma->0) = -445.91498134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2888781E-02 (-0.2963330E-03) number of electron 325.9999844 magnetization augmentation part 9.2375883 magnetization Broyden mixing: rms(total) = 0.30447E-01 rms(broyden)= 0.30333E-01 rms(prec ) = 0.35712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 3.4576 2.3003 2.2168 1.4126 0.9446 0.9446 0.9357 0.9357 0.7507 0.7507 0.3007 0.4888 0.5489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38793.34487299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04354551 PAW double counting = 34632.48479701 -33962.99386475 entropy T*S EENTRO = -0.07766787 eigenvalues EBANDS = -2598.44745190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94413207 eV energy without entropy = -445.86646420 energy(sigma->0) = -445.91824278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1505379E-02 (-0.2947705E-03) number of electron 325.9999844 magnetization augmentation part 9.2264635 magnetization Broyden mixing: rms(total) = 0.16068E-01 rms(broyden)= 0.15776E-01 rms(prec ) = 0.18251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 3.6066 2.5052 2.4629 1.9097 0.9397 0.9397 0.9006 0.9006 0.9177 0.9177 0.6594 0.3008 0.5008 0.5008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.77159709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03597594 PAW double counting = 34627.33994005 -33957.84602536 entropy T*S EENTRO = -0.07848578 eigenvalues EBANDS = -2599.01682812 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94563744 eV energy without entropy = -445.86715167 energy(sigma->0) = -445.91947552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1944739E-02 (-0.5145368E-04) number of electron 325.9999844 magnetization augmentation part 9.2297591 magnetization Broyden mixing: rms(total) = 0.72906E-02 rms(broyden)= 0.72899E-02 rms(prec ) = 0.84141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 4.3631 2.7736 2.3857 1.7774 1.0278 1.0278 1.0450 1.0450 0.8863 0.8863 0.7244 0.7244 0.3008 0.5034 0.5034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.45783011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02785264 PAW double counting = 34632.03762430 -33962.54241205 entropy T*S EENTRO = -0.07834655 eigenvalues EBANDS = -2599.32585333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94758218 eV energy without entropy = -445.86923563 energy(sigma->0) = -445.92146667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.7428771E-03 (-0.2400980E-04) number of electron 325.9999844 magnetization augmentation part 9.2309853 magnetization Broyden mixing: rms(total) = 0.23212E-02 rms(broyden)= 0.22396E-02 rms(prec ) = 0.25774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 4.8657 2.8056 2.4628 1.7907 1.1066 1.1066 0.9891 0.9891 0.8893 0.8893 0.7889 0.7889 0.3008 0.6658 0.5006 0.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.46558895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03460965 PAW double counting = 34634.66679399 -33965.17314551 entropy T*S EENTRO = -0.07841091 eigenvalues EBANDS = -2599.32396625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94832506 eV energy without entropy = -445.86991415 energy(sigma->0) = -445.92218809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.3322264E-03 (-0.4320447E-05) number of electron 325.9999844 magnetization augmentation part 9.2313545 magnetization Broyden mixing: rms(total) = 0.30971E-02 rms(broyden)= 0.30897E-02 rms(prec ) = 0.35271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 5.8272 3.0473 2.3460 1.8227 1.8227 1.0181 1.0181 0.9713 0.9713 0.8887 0.8887 0.3008 0.7695 0.7695 0.6973 0.5025 0.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.38024644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03210888 PAW double counting = 34636.49020600 -33966.99560693 entropy T*S EENTRO = -0.07844577 eigenvalues EBANDS = -2599.40805594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94865729 eV energy without entropy = -445.87021152 energy(sigma->0) = -445.92250870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.2830998E-03 (-0.2565046E-05) number of electron 325.9999844 magnetization augmentation part 9.2316244 magnetization Broyden mixing: rms(total) = 0.31881E-02 rms(broyden)= 0.31873E-02 rms(prec ) = 0.36732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4567 6.4091 2.8251 2.5442 2.3018 1.6760 1.0512 1.0512 1.0001 1.0001 0.8941 0.8941 0.3008 0.8525 0.8525 0.8466 0.7171 0.5024 0.5024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.31056982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03027601 PAW double counting = 34636.08601404 -33966.59154096 entropy T*S EENTRO = -0.07844332 eigenvalues EBANDS = -2599.47605925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94894039 eV energy without entropy = -445.87049706 energy(sigma->0) = -445.92279261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1448 total energy-change (2. order) :-0.1585166E-03 (-0.4372796E-05) number of electron 325.9999844 magnetization augmentation part 9.2302489 magnetization Broyden mixing: rms(total) = 0.28902E-02 rms(broyden)= 0.28584E-02 rms(prec ) = 0.32990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 6.9734 2.9650 2.5366 2.5366 1.4305 1.4305 1.0550 1.0550 0.9947 0.9947 0.9006 0.9006 0.3008 0.8431 0.8431 0.7124 0.7124 0.5025 0.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.26367948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03053958 PAW double counting = 34635.86513601 -33966.37072483 entropy T*S EENTRO = -0.07845473 eigenvalues EBANDS = -2599.52329838 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94909890 eV energy without entropy = -445.87064417 energy(sigma->0) = -445.92294733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.5627976E-04 (-0.8296936E-06) number of electron 325.9999844 magnetization augmentation part 9.2305328 magnetization Broyden mixing: rms(total) = 0.15207E-02 rms(broyden)= 0.15205E-02 rms(prec ) = 0.17526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 7.1235 3.1719 2.5165 2.5165 1.4612 1.1880 1.1880 1.0027 1.0027 0.8918 0.8918 1.0735 0.9951 0.8707 0.8707 0.3008 0.7367 0.7367 0.5026 0.5026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.26786435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03121256 PAW double counting = 34635.91539751 -33966.42099514 entropy T*S EENTRO = -0.07843478 eigenvalues EBANDS = -2599.51985390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94915518 eV energy without entropy = -445.87072040 energy(sigma->0) = -445.92301026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.3406784E-04 (-0.7387745E-06) number of electron 325.9999844 magnetization augmentation part 9.2307754 magnetization Broyden mixing: rms(total) = 0.31723E-03 rms(broyden)= 0.29160E-03 rms(prec ) = 0.33015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 7.2502 3.1637 2.6030 2.4353 1.5215 1.2218 1.2218 1.1127 1.1127 1.0713 1.0080 1.0080 0.9032 0.9032 0.3008 0.8188 0.8188 0.7113 0.7113 0.5025 0.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.27691579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03191065 PAW double counting = 34636.30945275 -33966.81514604 entropy T*S EENTRO = -0.07843280 eigenvalues EBANDS = -2599.51144094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94918925 eV energy without entropy = -445.87075645 energy(sigma->0) = -445.92304498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1752053E-04 (-0.1676135E-06) number of electron 325.9999844 magnetization augmentation part 9.2307379 magnetization Broyden mixing: rms(total) = 0.12695E-03 rms(broyden)= 0.12638E-03 rms(prec ) = 0.16575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5449 7.5892 3.5634 2.9054 2.4930 1.8767 1.8767 1.2436 1.2436 1.0683 1.0683 0.9067 0.9067 0.9844 0.9844 0.3008 0.8407 0.8407 0.7999 0.7454 0.7454 0.5025 0.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.26349111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03148271 PAW double counting = 34635.93380555 -33966.43949607 entropy T*S EENTRO = -0.07843835 eigenvalues EBANDS = -2599.52445242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94920677 eV energy without entropy = -445.87076842 energy(sigma->0) = -445.92306065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3371366E-04 (-0.2616703E-06) number of electron 325.9999844 magnetization augmentation part 9.2307599 magnetization Broyden mixing: rms(total) = 0.21006E-03 rms(broyden)= 0.20996E-03 rms(prec ) = 0.22985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 7.6660 3.9904 2.9988 2.4424 2.1238 1.6121 1.1582 1.1582 1.0990 1.0990 0.9742 0.9742 0.9016 0.9016 0.3008 0.8937 0.8937 0.8061 0.8061 0.7378 0.7378 0.5025 0.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.24738861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03115721 PAW double counting = 34635.40107703 -33965.90687206 entropy T*S EENTRO = -0.07843985 eigenvalues EBANDS = -2599.54015711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94924048 eV energy without entropy = -445.87080063 energy(sigma->0) = -445.92309387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4141297E-05 (-0.3595133E-07) number of electron 325.9999844 magnetization augmentation part 9.2307599 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24103.50950871 -Hartree energ DENC = -38792.24745574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03138927 PAW double counting = 34635.51234705 -33966.01814872 entropy T*S EENTRO = -0.07844046 eigenvalues EBANDS = -2599.54031893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94924463 eV energy without entropy = -445.87080416 energy(sigma->0) = -445.92309781 -------------------------------------------------------------------------------------------------------- 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 -89.9318 2 -89.9352 3 -89.9246 4 -89.9132 5 -90.0706 6 -90.0784 7 -89.8080 8 -90.2751 9 -89.7969 10 -90.2671 11 -89.8407 12 -89.8959 13 -89.9339 14 -89.9226 15 -90.0194 16 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0.585E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51054 7.79877 0.67878 0.002068 -0.006254 -0.006691 6.51533 9.75701 4.81558 -0.002273 -0.005867 0.007748 0.76267 7.79108 2.08695 0.003018 -0.001255 0.011444 0.76375 9.71463 3.44463 0.014200 -0.000672 0.002730 6.58998 13.74638 4.76550 0.039729 -0.148759 -0.114613 0.80161 13.62474 3.31034 -0.081026 -0.037933 -0.086537 6.50210 11.62232 0.71857 -0.004515 0.003695 -0.018473 6.48207 5.82387 4.79252 0.002841 0.005082 0.005010 0.76375 11.61724 2.08919 0.001078 0.019771 0.020170 0.73283 5.80419 3.39912 0.002960 0.004471 -0.002066 2.68146 16.71942 5.61365 0.678864 -0.541744 -0.215789 6.51414 7.80498 6.12528 0.003977 0.003122 -0.010019 6.51050 9.73883 10.17434 0.015956 0.006574 -0.012077 0.76543 7.83966 7.52727 0.006665 0.013187 0.009757 0.77124 9.83258 8.81055 0.005867 0.010122 -0.028273 6.53102 13.61474 10.30712 -0.011186 0.012039 0.020756 0.79157 13.76809 8.89228 -0.006424 -0.563559 0.163245 6.52241 11.75765 6.07466 0.004363 0.031810 -0.009878 6.48268 5.80656 10.21493 0.002918 0.004096 0.003622 0.77590 11.82239 7.48319 0.012952 0.033153 0.008811 0.73682 5.83639 8.83212 0.008308 0.008363 -0.006671 2.67855 7.79962 0.67975 -0.000453 -0.007560 -0.012495 2.68179 9.76156 4.81038 0.008309 -0.017392 0.036984 4.59472 7.80272 2.08585 -0.000563 0.005698 0.012626 4.60194 9.72428 3.44993 -0.013874 0.003863 0.006612 2.70884 13.70331 4.70365 -0.021629 0.207413 0.203178 4.65811 13.71113 3.36757 0.083656 0.016182 0.000141 2.70833 11.62033 0.74505 0.004622 -0.000028 -0.019953 2.64786 5.81767 4.79057 0.001941 0.019304 0.014028 4.61768 11.66590 2.15007 0.031061 0.029699 -0.007243 4.56582 5.81676 3.40154 -0.002183 0.000492 -0.000012 2.67533 7.80288 6.11957 0.003218 0.015827 -0.026175 2.68886 9.74536 10.18396 -0.004282 -0.009355 -0.000190 4.59310 7.81833 7.51642 -0.005417 0.003841 0.001969 4.59797 9.79561 8.80440 -0.006189 0.019560 -0.018027 2.70994 13.60294 10.33189 0.023148 -0.029667 0.017721 4.60457 13.72217 8.87250 -0.011880 -0.157899 0.067424 2.69349 11.76697 6.07106 -0.000607 -0.121986 0.016191 2.65323 5.80613 10.21629 -0.001669 0.006384 0.005209 4.60714 11.77687 7.48761 -0.007470 0.036016 0.008690 4.56713 5.82407 8.82814 0.002309 0.006151 0.000058 4.50642 16.78329 8.08187 -0.077305 0.274618 -0.129756 2.60160 14.99849 5.67013 -0.109987 0.169214 0.017410 0.86553 14.92830 2.25879 0.000790 0.026346 -0.016658 2.56629 4.51241 5.85622 0.001450 0.005947 0.002299 0.64824 4.49418 2.33992 0.000967 -0.004982 -0.002463 2.79007 14.92516 0.50769 -0.001445 0.012381 0.003397 0.83984 15.30172 8.46608 -0.000606 0.874888 -0.762466 2.56601 4.50220 0.44504 0.002111 -0.005243 0.003882 0.65094 4.55721 7.73639 0.002551 -0.003497 -0.002293 6.70475 14.96333 5.84357 0.135099 0.222544 0.115797 4.72447 14.97821 2.27915 0.027445 -0.012440 -0.058767 6.39583 4.52120 5.86039 0.002117 -0.010103 0.003847 4.48304 4.50932 2.33925 0.001035 -0.011228 -0.003728 6.60008 14.94295 0.47926 -0.008427 0.016073 0.015982 4.56123 15.12728 8.06753 -0.082074 -0.056549 -0.049536 6.39771 4.50225 0.44324 0.001782 -0.005816 0.003252 4.48131 4.53780 7.74108 0.003459 -0.005883 -0.001715 0.09643 15.05211 1.61527 0.005518 -0.017542 0.014665 7.15555 4.43951 6.51332 -0.000012 -0.000707 -0.001404 1.40681 4.40362 1.68838 0.000764 0.001348 0.001864 2.02066 15.04750 1.15645 -0.014506 0.007995 0.017274 0.84663 15.85181 7.60797 0.128312 -0.274978 0.467255 7.15643 4.40833 1.09436 0.000100 0.000740 -0.002326 1.41398 4.45794 7.08939 -0.000761 0.005139 0.003619 7.28225 15.76328 5.75573 -0.144201 -0.119649 -0.009938 3.94485 15.08321 1.64618 -0.000407 0.021414 -0.004224 3.32532 4.42483 6.50865 -0.000194 0.006733 -0.004014 5.24153 4.41707 1.68776 0.001287 -0.000742 -0.000302 5.84231 15.06126 1.14499 -0.004969 -0.000563 0.006622 3.32449 4.41253 1.09693 0.001818 -0.000165 -0.000697 5.24242 4.44668 7.09071 0.001803 -0.000051 0.002396 3.35698 19.06647 7.08221 -0.049619 0.040730 0.024164 3.38795 17.45916 7.01368 -0.003143 -0.150784 -0.136943 6.00740 17.23601 7.79503 0.055196 0.087590 -0.026935 2.03221 17.29156 4.24251 -0.016535 0.101523 0.201998 4.18877 17.20120 9.59174 -0.025619 -0.036161 0.033420 1.08471 16.76335 6.34539 -0.195232 -0.056826 0.077758 3.34536 20.04492 7.14706 0.003573 0.115602 0.006834 4.25150 16.70273 4.90268 -0.424521 -0.092900 0.141493 ----------------------------------------------------------------------------------- total drift: 0.028730 -0.021510 0.059419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9492446253 eV energy without entropy= -445.8708041645 energy(sigma->0) = -445.92309781 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.063 1.720 5 0.705 0.919 0.174 1.799 6 0.714 0.919 0.153 1.786 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.594 0.878 0.443 1.916 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.718 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.902 0.153 1.775 17 0.710 0.914 0.193 1.817 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.909 0.054 1.689 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.706 0.929 0.184 1.819 27 0.714 0.907 0.153 1.774 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.768 30 0.728 0.930 0.058 1.716 31 0.707 0.915 0.149 1.770 32 0.725 0.926 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.707 36 0.719 0.905 0.154 1.778 37 0.707 0.904 0.178 1.789 38 0.727 0.919 0.055 1.702 39 0.706 0.917 0.149 1.773 40 0.725 0.915 0.055 1.695 41 0.706 0.915 0.149 1.770 42 0.629 0.954 0.484 2.067 43 1.243 2.947 0.006 4.196 44 1.247 2.939 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.938 0.009 4.194 48 1.241 2.954 0.008 4.203 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.948 0.009 4.200 52 1.247 2.939 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.971 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.128 0.005 0.000 0.134 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.140 0.006 0.000 0.146 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.131 0.007 0.000 0.139 74 1.008 2.074 0.006 3.089 75 1.474 3.750 0.006 5.230 76 1.474 3.749 0.005 5.228 77 1.474 3.749 0.006 5.229 78 1.471 3.744 0.003 5.218 79 1.471 3.742 0.007 5.220 80 1.476 3.721 0.004 5.201 -------------------------------------------------- tot 61.80 110.33 5.04 177.17 total amount of memory used by VASP MPI-rank0 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. 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): 778.947 User time (sec): 777.183 System time (sec): 1.764 Elapsed time (sec): 778.975 Maximum memory used (kb): 1589876. Average memory used (kb): N/A Minor page faults: 181016 Major page faults: 0 Voluntary context switches: 8274