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 23:11:05 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36 5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.39 6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38 7 0.852 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.354 0.662 0.516- 76 1.62 43 1.70 80 1.71 74 1.74 78 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39 16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.103 0.543 0.824- 48 1.61 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.350 0.386 0.445- 4 2.35 32 2.35 25 2.35 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.358 0.543 0.435- 43 1.61 27 2.38 6 2.38 38 2.39 27 0.611 0.539 0.308- 52 1.67 30 2.37 26 2.38 5 2.39 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.309 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.39 16 2.39 38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.363 0.595 0.518- 26 1.61 11 1.70 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.179 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.048- 62 1.01 36 1.67 48 0.128 0.603 0.777- 63 1.00 17 1.61 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.870 0.591 0.536- 66 0.99 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.67 56 0.594 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.011 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.091 0.624 0.703- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.941 0.623 0.520- 51 0.99 67 0.514 0.595 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.595 0.106- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.430 0.754 0.662- 79 0.98 74 0.435 0.688 0.654- 42 1.69 11 1.74 75 0.782 0.681 0.716- 42 1.60 76 0.275 0.682 0.385- 11 1.62 77 0.552 0.678 0.889- 42 1.60 78 0.140 0.662 0.573- 11 1.75 79 0.436 0.793 0.659- 73 0.98 80 0.562 0.674 0.464- 11 1.71 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) 0.849470060 0.307656730 0.062958970 0.849763310 0.385209210 0.444656970 0.099545020 0.307448310 0.193029590 0.099907670 0.383504790 0.318588190 0.860297980 0.541735140 0.439010210 0.106085080 0.538423350 0.306238060 0.851626080 0.458636470 0.065559570 0.845566870 0.229694530 0.442255130 0.100843970 0.458813080 0.194484890 0.095484060 0.228955930 0.313848860 0.354170930 0.662363830 0.516377950 0.849691680 0.307958590 0.565012120 0.850480040 0.384152730 0.938420830 0.099936570 0.309234320 0.694045230 0.100401050 0.387809880 0.811842070 0.850560060 0.537536590 0.951031470 0.102557380 0.543166630 0.823536290 0.850838490 0.464100460 0.561786540 0.845667370 0.228971300 0.942664930 0.100457400 0.466829680 0.692110960 0.095897630 0.230198260 0.814746070 0.349197280 0.307510800 0.062833740 0.349555510 0.386201670 0.444886290 0.599073840 0.307814740 0.193052480 0.599610850 0.383910080 0.318717650 0.357903950 0.542519900 0.435175080 0.610508730 0.539301180 0.307501940 0.352049790 0.458192240 0.067970630 0.345434050 0.229938030 0.442098330 0.603541720 0.459340600 0.194769530 0.595493360 0.229249160 0.313893790 0.349175630 0.308521900 0.564136950 0.349829310 0.384127190 0.939260850 0.598955340 0.308438850 0.693535920 0.599739300 0.386540730 0.812393160 0.351691440 0.536531790 0.953785710 0.598728050 0.540869560 0.821830920 0.350240490 0.465268480 0.561677830 0.345756780 0.228901590 0.942771370 0.600083610 0.464881490 0.691821750 0.595533790 0.229662250 0.814572630 0.587669810 0.661891940 0.748107210 0.363101900 0.595348110 0.518034480 0.111673800 0.589682400 0.208999430 0.334634440 0.178543180 0.540777140 0.084386480 0.177262740 0.215995670 0.364281000 0.588756030 0.047696860 0.128066970 0.603038850 0.776599920 0.334449080 0.177394190 0.041087880 0.084638840 0.179499150 0.714128890 0.870369940 0.591217960 0.535699140 0.616459110 0.590797340 0.210767340 0.834404780 0.178290640 0.540934130 0.584644660 0.177611590 0.215838850 0.860780140 0.589829640 0.045065480 0.593707440 0.596433320 0.746483980 0.834581420 0.177396380 0.040854810 0.584650980 0.178768600 0.714493820 0.011028770 0.593625410 0.149309810 0.933566430 0.175058040 0.601177850 0.183326780 0.173680990 0.155797610 0.263202570 0.594279530 0.106320210 0.090746600 0.623540920 0.702843860 0.933545450 0.173788620 0.101019960 0.184133430 0.175730490 0.654306500 0.940747260 0.623417000 0.520449810 0.514019300 0.595029700 0.152685420 0.433873960 0.174823740 0.600743490 0.683634560 0.174035360 0.155669540 0.760972130 0.594749190 0.105525360 0.433486060 0.173891770 0.101234130 0.683964870 0.175261070 0.654418510 0.430369960 0.754333030 0.661749610 0.434698860 0.688200490 0.653953400 0.781559490 0.680532340 0.716051770 0.275025740 0.681644170 0.384853720 0.552446180 0.677966400 0.888658390 0.140092830 0.661949350 0.573339590 0.435994560 0.792921410 0.659331960 0.561754630 0.674091210 0.464354330 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) 0.84947006 0.30765673 0.06295897 0.84976331 0.38520921 0.44465697 0.09954502 0.30744831 0.19302959 0.09990767 0.38350479 0.31858819 0.86029798 0.54173514 0.43901021 0.10608508 0.53842335 0.30623806 0.85162608 0.45863647 0.06555957 0.84556687 0.22969453 0.44225513 0.10084397 0.45881308 0.19448489 0.09548406 0.22895593 0.31384886 0.35417093 0.66236383 0.51637795 0.84969168 0.30795859 0.56501212 0.85048004 0.38415273 0.93842083 0.09993657 0.30923432 0.69404523 0.10040105 0.38780988 0.81184207 0.85056006 0.53753659 0.95103147 0.10255738 0.54316663 0.82353629 0.85083849 0.46410046 0.56178654 0.84566737 0.22897130 0.94266493 0.10045740 0.46682968 0.69211096 0.09589763 0.23019826 0.81474607 0.34919728 0.30751080 0.06283374 0.34955551 0.38620167 0.44488629 0.59907384 0.30781474 0.19305248 0.59961085 0.38391008 0.31871765 0.35790395 0.54251990 0.43517508 0.61050873 0.53930118 0.30750194 0.35204979 0.45819224 0.06797063 0.34543405 0.22993803 0.44209833 0.60354172 0.45934060 0.19476953 0.59549336 0.22924916 0.31389379 0.34917563 0.30852190 0.56413695 0.34982931 0.38412719 0.93926085 0.59895534 0.30843885 0.69353592 0.59973930 0.38654073 0.81239316 0.35169144 0.53653179 0.95378571 0.59872805 0.54086956 0.82183092 0.35024049 0.46526848 0.56167783 0.34575678 0.22890159 0.94277137 0.60008361 0.46488149 0.69182175 0.59553379 0.22966225 0.81457263 0.58766981 0.66189194 0.74810721 0.36310190 0.59534811 0.51803448 0.11167380 0.58968240 0.20899943 0.33463444 0.17854318 0.54077714 0.08438648 0.17726274 0.21599567 0.36428100 0.58875603 0.04769686 0.12806697 0.60303885 0.77659992 0.33444908 0.17739419 0.04108788 0.08463884 0.17949915 0.71412889 0.87036994 0.59121796 0.53569914 0.61645911 0.59079734 0.21076734 0.83440478 0.17829064 0.54093413 0.58464466 0.17761159 0.21583885 0.86078014 0.58982964 0.04506548 0.59370744 0.59643332 0.74648398 0.83458142 0.17739638 0.04085481 0.58465098 0.17876860 0.71449382 0.01102877 0.59362541 0.14930981 0.93356643 0.17505804 0.60117785 0.18332678 0.17368099 0.15579761 0.26320257 0.59427953 0.10632021 0.09074660 0.62354092 0.70284386 0.93354545 0.17378862 0.10101996 0.18413343 0.17573049 0.65430650 0.94074726 0.62341700 0.52044981 0.51401930 0.59502970 0.15268542 0.43387396 0.17482374 0.60074349 0.68363456 0.17403536 0.15566954 0.76097213 0.59474919 0.10552536 0.43348606 0.17389177 0.10123413 0.68396487 0.17526107 0.65441851 0.43036996 0.75433303 0.66174961 0.43469886 0.68820049 0.65395340 0.78155949 0.68053234 0.71605177 0.27502574 0.68164417 0.38485372 0.55244618 0.67796640 0.88865839 0.14009283 0.66194935 0.57333959 0.43599456 0.79292141 0.65933196 0.56175463 0.67409121 0.46435433 position of ions in cartesian coordinates (Angst): 6.50957402 7.79177588 0.68230273 6.51182122 9.75588549 4.81886319 0.76282344 7.78649739 2.09191185 0.76560247 9.71271901 3.45262305 6.59254945 13.72009250 4.75766779 0.81294058 13.63621745 3.31878148 6.52609581 11.61551897 0.71048611 6.47966348 5.81728961 4.79283383 0.77277743 11.61999183 2.10768332 0.73170390 5.79858367 3.40126170 2.71404725 16.77515883 5.59612210 6.51127231 7.79942084 6.12318325 6.51731359 9.72912887 10.16991052 0.76582393 7.83173024 7.52154861 0.76938329 9.82175058 8.79814359 6.51792680 13.61375919 10.30657531 0.78590746 13.75634670 8.92487689 6.52006043 11.75390107 6.08822680 6.48043362 5.79897294 10.21590494 0.76981510 11.82302184 7.50058642 0.73487313 5.83004717 8.82961499 2.67593368 7.78808002 0.68094558 2.67867883 9.78102073 4.82134840 4.59076274 7.79577767 2.09215992 4.59487790 9.72298347 3.45402604 2.74265376 13.73996749 4.71610549 4.67838945 13.65844954 3.33247847 2.69779275 11.60426831 0.73661539 2.64709567 5.82345654 4.79113455 4.62500055 11.63335190 2.11076804 4.56332517 5.80601008 3.40174861 2.67576777 7.81368734 6.11369880 2.68077699 9.72848204 10.17901404 4.58985467 7.81158400 7.51602908 4.59586223 9.78960784 8.80411590 2.69504667 13.58831142 10.33642372 4.58811292 13.69817065 8.90639536 2.68392790 11.78348258 6.08704868 2.64956878 5.79720745 10.21705846 4.59850071 11.77368159 7.49745218 4.56363499 5.81647208 8.82773538 4.50337252 16.76320765 8.10743234 2.78248617 15.07790530 5.61407435 0.85576750 14.93441440 2.26498116 2.56433718 4.52182029 5.86054247 0.64666203 4.48939161 2.34080123 2.79152173 14.91095297 0.51690327 0.98139000 15.27268252 8.41621525 2.56291674 4.49272073 0.44528004 0.64859589 4.54603137 7.73920045 6.66973189 14.97330430 5.80551086 4.72398781 14.96265159 2.28414046 6.39412727 4.51542441 5.86224381 4.48019049 4.49822665 2.33910174 6.59624429 14.93814343 0.48838632 4.54963948 15.10538955 8.08984098 6.39548088 4.49277620 0.44275420 4.48023892 4.52752932 7.74315530 0.08451457 15.03427586 1.61810923 7.15401291 4.43355493 6.51512067 1.40485145 4.39867949 1.68841921 2.01694761 15.05084223 1.15221976 0.69540027 15.79192205 7.61690165 7.15385214 4.40140535 1.09477957 1.41103289 4.45058554 7.09088966 7.20904033 15.78878363 5.64024991 3.93898130 15.06984119 1.65469159 3.32481954 4.42762100 6.51041339 5.23876000 4.40765433 1.68703128 5.83140553 15.06273694 1.14360576 3.32184703 4.40401775 1.09710059 5.24129120 4.43869691 7.09210354 3.29796804 19.10438918 7.17155258 3.33114083 17.42950325 7.08706302 5.98916853 17.23529815 7.76003920 2.10754975 17.26345658 4.17075983 4.23345032 17.17031264 9.63062202 1.07354537 16.76466163 6.21343021 3.34106991 20.08168621 7.14535188 4.30478191 17.07216880 5.03232861 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 2355 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 : 1696 total energy-change (2. order) : 0.2102231E+04 (-0.1160265E+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 = 23803.57945447 -Hartree energ DENC = -37979.27412616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06873014 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01693715 eigenvalues EBANDS = -532.24763861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.23070987 eV energy without entropy = 2102.21377272 energy(sigma->0) = 2102.22506415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2244247E+04 (-0.2154060E+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 = 23803.57945447 -Hartree energ DENC = -37979.27412616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06873014 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02043257 eigenvalues EBANDS = -2776.49816972 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.01632582 eV energy without entropy = -142.03675839 energy(sigma->0) = -142.02313668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3242017E+03 (-0.3208997E+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 = 23803.57945447 -Hartree energ DENC = -37979.27412616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06873014 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02227806 eigenvalues EBANDS = -3100.65720243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.21806915 eV energy without entropy = -466.19579110 energy(sigma->0) = -466.21064314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1281430E+02 (-0.1276202E+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 = 23803.57945447 -Hartree energ DENC = -37979.27412616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06873014 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02514619 eigenvalues EBANDS = -3113.46863087 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.03236573 eV energy without entropy = -479.00721954 energy(sigma->0) = -479.02398367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4638682E+00 (-0.4636528E+00) number of electron 326.0000265 magnetization augmentation part 12.2120493 magnetization Broyden mixing: rms(total) = 0.42744E+01 rms(broyden)= 0.42710E+01 rms(prec ) = 0.44599E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -37979.27412616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06873014 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02524248 eigenvalues EBANDS = -3113.93240276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.49623391 eV energy without entropy = -479.47099143 energy(sigma->0) = -479.48781975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3203914E+02 (-0.1439169E+02) number of electron 326.0000233 magnetization augmentation part 9.4301301 magnetization Broyden mixing: rms(total) = 0.27066E+01 rms(broyden)= 0.27047E+01 rms(prec ) = 0.27663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38385.85689964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36728062 PAW double counting = 19899.74890163 -19230.79093460 entropy T*S EENTRO = 0.00983650 eigenvalues EBANDS = -2695.39660995 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.45709677 eV energy without entropy = -447.46693327 energy(sigma->0) = -447.46037561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1131786E+01 (-0.6476641E+01) number of electron 326.0000240 magnetization augmentation part 9.1185696 magnetization Broyden mixing: rms(total) = 0.13683E+01 rms(broyden)= 0.13666E+01 rms(prec ) = 0.14375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 1.2021 0.7885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38439.23336211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.35414247 PAW double counting = 26851.20111419 -26182.25371994 entropy T*S EENTRO = -0.01651559 eigenvalues EBANDS = -2647.10187016 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.58888247 eV energy without entropy = -448.57236688 energy(sigma->0) = -448.58337727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) : 0.1922866E+01 (-0.8550456E+00) number of electron 326.0000232 magnetization augmentation part 9.0177204 magnetization Broyden mixing: rms(total) = 0.10030E+01 rms(broyden)= 0.10005E+01 rms(prec ) = 0.10830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0195 1.2820 1.2820 0.4943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38447.34432881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.96870765 PAW double counting = 30807.76674241 -30138.44376039 entropy T*S EENTRO = 0.01757444 eigenvalues EBANDS = -2640.09228046 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.66601647 eV energy without entropy = -446.68359091 energy(sigma->0) = -446.67187462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2556334E-01 (-0.1845116E+01) number of electron 326.0000245 magnetization augmentation part 9.4186329 magnetization Broyden mixing: rms(total) = 0.55495E+00 rms(broyden)= 0.55073E+00 rms(prec ) = 0.64153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 2.2129 0.9622 0.9622 0.4140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38464.23904811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.28330920 PAW double counting = 32865.88150656 -32196.37890796 entropy T*S EENTRO = -0.01403902 eigenvalues EBANDS = -2624.68572915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.69157981 eV energy without entropy = -446.67754079 energy(sigma->0) = -446.68690014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.8059865E+00 (-0.8794545E-01) number of electron 326.0000233 magnetization augmentation part 9.1593800 magnetization Broyden mixing: rms(total) = 0.42189E+00 rms(broyden)= 0.41860E+00 rms(prec ) = 0.46960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1017 2.2720 1.0489 1.0489 0.7690 0.3699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38494.57928272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31713523 PAW double counting = 34942.71746870 -34273.44139537 entropy T*S EENTRO = -0.02482826 eigenvalues EBANDS = -2596.33601959 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88559333 eV energy without entropy = -445.86076507 energy(sigma->0) = -445.87731724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2807047E-01 (-0.2554249E+00) number of electron 326.0000244 magnetization augmentation part 9.3328113 magnetization Broyden mixing: rms(total) = 0.42260E+00 rms(broyden)= 0.41919E+00 rms(prec ) = 0.49061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 2.2912 1.3828 0.9570 0.9570 0.5002 0.3214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38499.62957938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69070166 PAW double counting = 35010.28010289 -34340.93241286 entropy T*S EENTRO = -0.00994347 eigenvalues EBANDS = -2591.77386132 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91366380 eV energy without entropy = -445.90372033 energy(sigma->0) = -445.91034931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.9982805E-01 (-0.1587595E+00) number of electron 326.0000234 magnetization augmentation part 9.1493209 magnetization Broyden mixing: rms(total) = 0.24624E+00 rms(broyden)= 0.24278E+00 rms(prec ) = 0.27356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 2.0947 2.0947 0.9101 0.9101 0.9439 0.4974 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38498.20848849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87232603 PAW double counting = 35000.67669847 -34331.31160055 entropy T*S EENTRO = -0.05396693 eigenvalues EBANDS = -2593.25013296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81383575 eV energy without entropy = -445.75986882 energy(sigma->0) = -445.79584677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.3102128E-01 (-0.9510687E-01) number of electron 326.0000242 magnetization augmentation part 9.3023548 magnetization Broyden mixing: rms(total) = 0.30056E+00 rms(broyden)= 0.29878E+00 rms(prec ) = 0.34792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 2.4278 2.4278 0.9247 0.9247 0.8358 0.8358 0.4486 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38497.31326464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75029818 PAW double counting = 34776.63581959 -34107.15878222 entropy T*S EENTRO = -0.05180672 eigenvalues EBANDS = -2594.16844989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84485703 eV energy without entropy = -445.79305031 energy(sigma->0) = -445.82758812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.5489506E-01 (-0.3905638E-01) number of electron 326.0000237 magnetization augmentation part 9.2078271 magnetization Broyden mixing: rms(total) = 0.59642E-01 rms(broyden)= 0.55296E-01 rms(prec ) = 0.63065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 2.5625 2.5625 1.2029 0.8694 0.8694 0.8655 0.8655 0.4379 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38496.34975264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83845871 PAW double counting = 34681.93237242 -34012.43670620 entropy T*S EENTRO = -0.07740385 eigenvalues EBANDS = -2595.15825909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78996196 eV energy without entropy = -445.71255812 energy(sigma->0) = -445.76416068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.9155880E-02 (-0.1388283E-02) number of electron 326.0000236 magnetization augmentation part 9.2120690 magnetization Broyden mixing: rms(total) = 0.63993E-01 rms(broyden)= 0.63800E-01 rms(prec ) = 0.72908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 2.6757 2.5433 1.2586 0.9660 0.9660 0.8330 0.7733 0.7733 0.4446 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.97175797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86589718 PAW double counting = 34646.30390435 -33976.78294610 entropy T*S EENTRO = -0.07660109 eigenvalues EBANDS = -2595.59894288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79911784 eV energy without entropy = -445.72251676 energy(sigma->0) = -445.77358415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.9804647E-03 (-0.4839935E-03) number of electron 326.0000237 magnetization augmentation part 9.2229177 magnetization Broyden mixing: rms(total) = 0.20696E-01 rms(broyden)= 0.20565E-01 rms(prec ) = 0.24225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.9239 2.2893 1.6945 0.9740 0.9740 0.8005 0.8005 0.8438 0.8438 0.4414 0.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38496.33461828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90067035 PAW double counting = 34630.31261588 -33960.79385522 entropy T*S EENTRO = -0.07953638 eigenvalues EBANDS = -2595.26474240 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79813738 eV energy without entropy = -445.71860100 energy(sigma->0) = -445.77162525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2113102E-02 (-0.2018080E-03) number of electron 326.0000237 magnetization augmentation part 9.2267396 magnetization Broyden mixing: rms(total) = 0.96303E-02 rms(broyden)= 0.93327E-02 rms(prec ) = 0.12288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 2.9749 2.2925 2.2925 0.9258 0.9258 0.8468 0.8468 0.8839 0.8839 0.2890 0.4419 0.6176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38496.46693892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92743014 PAW double counting = 34636.77421788 -33967.25950758 entropy T*S EENTRO = -0.08076025 eigenvalues EBANDS = -2595.15602042 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80025048 eV energy without entropy = -445.71949023 energy(sigma->0) = -445.77333040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2180678E-02 (-0.4828292E-04) number of electron 326.0000238 magnetization augmentation part 9.2288140 magnetization Broyden mixing: rms(total) = 0.15636E-01 rms(broyden)= 0.15601E-01 rms(prec ) = 0.18681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 3.1206 2.4081 2.4081 0.9950 0.9950 1.0272 1.0272 0.8137 0.8137 0.2890 0.4419 0.7775 0.6431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38496.31001145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93305844 PAW double counting = 34636.66041344 -33967.14979992 entropy T*S EENTRO = -0.08102701 eigenvalues EBANDS = -2595.31639332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80243116 eV energy without entropy = -445.72140414 energy(sigma->0) = -445.77542215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2114947E-02 (-0.5650861E-04) number of electron 326.0000238 magnetization augmentation part 9.2295128 magnetization Broyden mixing: rms(total) = 0.13188E-01 rms(broyden)= 0.13188E-01 rms(prec ) = 0.15639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 3.5790 2.4087 2.4087 1.4294 0.9676 0.9676 1.0704 0.8222 0.8222 0.9141 0.2890 0.4420 0.7319 0.5848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.80029562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92133772 PAW double counting = 34621.88054623 -33952.37019240 entropy T*S EENTRO = -0.08095773 eigenvalues EBANDS = -2595.81631298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80454610 eV energy without entropy = -445.72358837 energy(sigma->0) = -445.77756019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1602676E-02 (-0.6060017E-04) number of electron 326.0000237 magnetization augmentation part 9.2255769 magnetization Broyden mixing: rms(total) = 0.72316E-02 rms(broyden)= 0.70628E-02 rms(prec ) = 0.80037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 4.0599 2.7009 2.2043 1.8414 1.0151 1.0151 0.9873 0.9873 0.8277 0.8277 0.8479 0.8479 0.2890 0.4418 0.5753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.44770950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91978540 PAW double counting = 34622.30598405 -33952.79578833 entropy T*S EENTRO = -0.08014636 eigenvalues EBANDS = -2596.16960271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80614878 eV energy without entropy = -445.72600242 energy(sigma->0) = -445.77943333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.8411094E-03 (-0.1698472E-04) number of electron 326.0000237 magnetization augmentation part 9.2264983 magnetization Broyden mixing: rms(total) = 0.18272E-02 rms(broyden)= 0.18170E-02 rms(prec ) = 0.21684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 4.6003 2.8830 2.3529 2.0612 1.1051 1.1051 1.0193 1.0193 0.8538 0.8538 0.8638 0.8638 0.7742 0.2890 0.4419 0.5815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.37296127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92283081 PAW double counting = 34628.98191683 -33959.47133991 entropy T*S EENTRO = -0.08040127 eigenvalues EBANDS = -2596.24836376 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80698989 eV energy without entropy = -445.72658862 energy(sigma->0) = -445.78018947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.5878958E-03 (-0.1628862E-04) number of electron 326.0000237 magnetization augmentation part 9.2256069 magnetization Broyden mixing: rms(total) = 0.18926E-02 rms(broyden)= 0.18895E-02 rms(prec ) = 0.21550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 5.8305 3.1432 2.4013 1.9845 1.3631 1.0416 1.0416 0.9766 0.9766 0.8352 0.8352 0.8562 0.8562 0.8290 0.2890 0.4419 0.5832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.26279108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92423924 PAW double counting = 34635.61452505 -33966.10294037 entropy T*S EENTRO = -0.08035998 eigenvalues EBANDS = -2596.36157933 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80757779 eV energy without entropy = -445.72721781 energy(sigma->0) = -445.78079113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.2635515E-03 (-0.6803867E-05) number of electron 326.0000237 magnetization augmentation part 9.2278056 magnetization Broyden mixing: rms(total) = 0.72889E-02 rms(broyden)= 0.72607E-02 rms(prec ) = 0.83581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 6.2759 3.1146 2.3666 2.1161 1.1385 1.1385 1.2705 0.2890 0.9458 0.9458 0.8631 0.8631 0.4418 0.8545 0.8545 0.8439 0.8152 0.5853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.18376400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92093101 PAW double counting = 34635.33714892 -33965.82620886 entropy T*S EENTRO = -0.08069006 eigenvalues EBANDS = -2596.43658703 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80784134 eV energy without entropy = -445.72715128 energy(sigma->0) = -445.78094465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.6425636E-04 (-0.6986529E-05) number of electron 326.0000237 magnetization augmentation part 9.2253852 magnetization Broyden mixing: rms(total) = 0.28902E-02 rms(broyden)= 0.28114E-02 rms(prec ) = 0.32595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 6.7184 3.0430 2.4385 2.4385 1.2644 1.2644 1.0375 1.0375 1.1230 1.0162 1.0162 0.2890 0.8311 0.8311 0.8054 0.8054 0.4418 0.7583 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.11329221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92005264 PAW double counting = 34634.02451509 -33964.51360031 entropy T*S EENTRO = -0.08029146 eigenvalues EBANDS = -2596.50661802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80790559 eV energy without entropy = -445.72761413 energy(sigma->0) = -445.78114177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8079859E-04 (-0.2079135E-05) number of electron 326.0000237 magnetization augmentation part 9.2267295 magnetization Broyden mixing: rms(total) = 0.16768E-02 rms(broyden)= 0.16625E-02 rms(prec ) = 0.19259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 6.9956 3.1568 2.4152 2.4152 1.6877 1.0681 1.0681 1.1857 1.1857 0.9626 0.9626 0.2890 0.8431 0.8431 0.4418 0.8439 0.8439 0.8301 0.6810 0.5879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.07100442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91777771 PAW double counting = 34632.70526723 -33963.19335049 entropy T*S EENTRO = -0.08046623 eigenvalues EBANDS = -2596.54753886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80798639 eV energy without entropy = -445.72752016 energy(sigma->0) = -445.78116432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.4641499E-04 (-0.7159747E-06) number of electron 326.0000237 magnetization augmentation part 9.2260021 magnetization Broyden mixing: rms(total) = 0.10841E-02 rms(broyden)= 0.10718E-02 rms(prec ) = 0.12292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 7.3832 2.8921 2.8921 2.5130 1.8726 1.0769 1.0769 1.1090 1.1090 0.9986 0.9986 0.2890 0.8284 0.8284 0.9961 0.9961 0.4418 0.7715 0.7715 0.6907 0.5867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.07897856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91995655 PAW double counting = 34634.03374253 -33964.52209559 entropy T*S EENTRO = -0.08036453 eigenvalues EBANDS = -2596.54162188 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80803281 eV energy without entropy = -445.72766827 energy(sigma->0) = -445.78124463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2792204E-04 (-0.4691455E-06) number of electron 326.0000237 magnetization augmentation part 9.2259020 magnetization Broyden mixing: rms(total) = 0.76261E-03 rms(broyden)= 0.76250E-03 rms(prec ) = 0.87774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4870 7.5005 3.2573 3.0665 2.3963 1.5436 1.5436 1.1174 1.1174 1.0791 1.0791 1.0121 1.0121 0.2890 0.8330 0.8330 0.4418 0.8548 0.8548 0.8646 0.8012 0.5881 0.6281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.07548757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92064740 PAW double counting = 34633.82645237 -33964.31477939 entropy T*S EENTRO = -0.08037410 eigenvalues EBANDS = -2596.54584811 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80806073 eV energy without entropy = -445.72768663 energy(sigma->0) = -445.78126936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1842528E-04 (-0.1851743E-06) number of electron 326.0000237 magnetization augmentation part 9.2261574 magnetization Broyden mixing: rms(total) = 0.17303E-03 rms(broyden)= 0.15981E-03 rms(prec ) = 0.18459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 7.6710 3.4846 2.8649 2.4538 1.9257 1.5823 1.1370 1.1370 1.1008 1.1008 0.9780 0.9780 0.2890 0.8316 0.8316 0.4418 1.0141 0.9477 0.9477 0.7744 0.7744 0.5873 0.6549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.05897635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92009826 PAW double counting = 34633.46212580 -33963.95039523 entropy T*S EENTRO = -0.08041203 eigenvalues EBANDS = -2596.56184828 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80807915 eV energy without entropy = -445.72766712 energy(sigma->0) = -445.78127514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1018139E-04 (-0.9892928E-07) number of electron 326.0000237 magnetization augmentation part 9.2262522 magnetization Broyden mixing: rms(total) = 0.48659E-03 rms(broyden)= 0.48484E-03 rms(prec ) = 0.55497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 7.7335 3.7630 2.8730 2.5077 2.2562 1.4696 1.1181 1.1181 1.1411 1.1411 1.0795 1.0795 0.2890 0.9048 0.9048 0.8375 0.8375 0.4418 0.9148 0.9148 0.7842 0.7842 0.5873 0.6545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.05026678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92006466 PAW double counting = 34633.24755799 -33963.73599282 entropy T*S EENTRO = -0.08042830 eigenvalues EBANDS = -2596.57035277 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80808934 eV energy without entropy = -445.72766103 energy(sigma->0) = -445.78127990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5251266E-05 (-0.3183829E-07) number of electron 326.0000237 magnetization augmentation part 9.2262522 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23803.57945447 -Hartree energ DENC = -38495.04296056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92008111 PAW double counting = 34633.34311307 -33963.83154384 entropy T*S EENTRO = -0.08041777 eigenvalues EBANDS = -2596.57769527 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80809459 eV energy without entropy = -445.72767682 energy(sigma->0) = -445.78128866 -------------------------------------------------------------------------------------------------------- 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 -89.9194 2 -89.9297 3 -89.9136 4 -89.9040 5 -90.0901 6 -90.1137 7 -89.7896 8 -90.2590 9 -89.7927 10 -90.2493 11 -89.8453 12 -89.8788 13 -89.9142 14 -89.9005 15 -89.9834 16 -90.1249 17 -90.0850 18 -89.9097 19 -90.2496 20 -89.9450 21 -90.2625 22 -89.9116 23 -89.9466 24 -89.9183 25 -89.9017 26 -90.0418 27 -90.1313 28 -89.7665 29 -90.2625 30 -89.7945 31 -90.2520 32 -89.8892 33 -89.9169 34 -89.8911 35 -89.9662 36 -90.0816 37 -90.2015 38 -89.9114 39 -90.2433 40 -89.9463 41 -90.2590 42 -90.0917 43 -76.1114 44 -76.8182 45 -77.0361 46 -77.0339 47 -76.7682 48 -76.3512 49 -77.0327 50 -77.0390 51 -76.4649 52 -76.8260 53 -77.0257 54 -77.0345 55 -76.8106 56 -76.5100 57 -77.0375 58 -77.0294 59 -39.9827 60 -40.3391 61 -40.3653 62 -39.9334 63 -39.6682 64 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-.802E+01 -.337E-02 -.361E-02 -.167E-02 0.112E+02 -.811E+03 -.240E+02 -.911E+01 0.858E+03 0.227E+02 -.209E+01 -.471E+02 0.143E+01 -.120E-03 0.368E-02 0.230E-03 -.243E+03 -.757E+03 0.235E+03 0.274E+03 0.765E+03 -.247E+03 -.321E+02 -.844E+01 0.121E+02 0.148E-02 -.352E-02 -.485E-02 ----------------------------------------------------------------------------------------------- -.580E+02 0.673E+02 0.333E+02 -.568E-13 0.125E-11 0.284E-13 0.580E+02 -.672E+02 -.332E+02 0.435E-03 -.443E-01 -.365E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50957 7.79178 0.68230 -0.001402 0.011740 0.005674 6.51182 9.75589 4.81886 0.001213 -0.000341 0.004629 0.76282 7.78650 2.09191 -0.010106 0.013167 0.002563 0.76560 9.71272 3.45262 -0.021801 -0.006595 -0.001139 6.59255 13.72009 4.75767 -0.030677 -0.094353 -0.087349 0.81294 13.63622 3.31878 0.065437 -0.007807 0.012272 6.52610 11.61552 0.71049 -0.009485 -0.000487 -0.023522 6.47966 5.81729 4.79283 0.000442 -0.000781 -0.006624 0.77278 11.61999 2.10768 0.006870 -0.017422 -0.034292 0.73170 5.79858 3.40126 -0.001540 0.009502 -0.001730 2.71405 16.77516 5.59612 0.084955 -0.126618 0.025466 6.51127 7.79942 6.12318 -0.001633 0.004970 -0.001232 6.51731 9.72913 10.16991 -0.004170 -0.004085 -0.004140 0.76582 7.83173 7.52155 -0.007336 -0.006965 -0.008502 0.76938 9.82175 8.79814 0.004604 -0.016660 0.024070 6.51793 13.61376 10.30658 0.028343 0.026807 -0.026414 0.78591 13.75635 8.92488 -0.012371 -0.268400 0.051711 6.52006 11.75390 6.08823 -0.002120 -0.012383 0.006963 6.48043 5.79897 10.21590 0.000775 0.013460 -0.000941 0.76982 11.82302 7.50059 -0.009801 0.014964 0.023097 0.73487 5.83005 8.82961 -0.001602 0.000626 0.009546 2.67593 7.78808 0.68095 0.010737 0.008291 0.009917 2.67868 9.78102 4.82135 0.013309 -0.009599 -0.023440 4.59076 7.79578 2.09216 0.013123 0.007316 -0.006058 4.59488 9.72298 3.45403 0.030153 -0.015875 -0.012832 2.74265 13.73997 4.71611 0.021017 -0.090912 -0.026163 4.67839 13.65845 3.33248 -0.062204 0.041783 0.056271 2.69779 11.60427 0.73662 0.021352 -0.018438 0.002873 2.64710 5.82346 4.79113 0.002374 -0.008103 -0.011105 4.62500 11.63335 2.11077 -0.002027 0.019657 0.029803 4.56333 5.80601 3.40175 0.006135 0.013084 -0.002550 2.67577 7.81369 6.11370 0.005260 -0.024566 0.020989 2.68078 9.72848 10.17901 0.014884 0.007857 -0.009174 4.58985 7.81158 7.51603 0.012801 0.007135 0.005325 4.59586 9.78961 8.80412 0.010742 -0.007157 0.018749 2.69505 13.58831 10.33642 -0.003765 0.006720 0.008014 4.58811 13.69817 8.90640 0.002251 0.011328 -0.009599 2.68393 11.78348 6.08705 0.012049 0.033780 -0.016428 2.64957 5.79721 10.21706 0.002789 -0.002904 -0.005864 4.59850 11.77368 7.49745 0.013799 0.029768 0.020769 4.56363 5.81647 8.82774 0.005515 0.002798 0.005786 4.50337 16.76321 8.10743 -0.101886 0.012331 -0.011151 2.78249 15.07791 5.61407 -0.005599 -0.009436 -0.045179 0.85577 14.93441 2.26498 -0.022315 0.006214 -0.002131 2.56434 4.52182 5.86054 -0.001600 0.001752 0.014860 0.64666 4.48939 2.34080 0.007973 0.002290 -0.001545 2.79152 14.91095 0.51690 0.004253 0.011406 0.030910 0.98139 15.27268 8.41622 -0.118697 0.366637 -0.335408 2.56292 4.49272 0.44528 0.003236 -0.007827 0.003481 0.64860 4.54603 7.73920 0.003388 0.004470 -0.006104 6.66973 14.97330 5.80551 0.155449 0.263736 0.056141 4.72399 14.96265 2.28414 -0.006175 -0.003865 -0.002393 6.39413 4.51542 5.86224 0.005537 -0.002522 0.005410 4.48019 4.49823 2.33910 0.004721 0.004101 -0.000771 6.59624 14.93814 0.48839 0.000383 0.013129 0.007138 4.54964 15.10539 8.08984 0.013252 0.035207 -0.026089 6.39548 4.49278 0.44275 0.009154 0.003908 -0.001750 4.48024 4.52753 7.74316 0.006915 0.002336 -0.004007 0.08451 15.03428 1.61811 -0.006654 0.018968 -0.022039 7.15401 4.43355 6.51512 -0.001357 -0.002761 -0.002932 1.40485 4.39868 1.68842 -0.001443 -0.000076 0.005212 2.01695 15.05084 1.15222 -0.009115 0.006585 0.010950 0.69540 15.79192 7.61690 0.285352 -0.104596 0.133364 7.15385 4.40141 1.09478 -0.003868 -0.002297 -0.005160 1.41103 4.45059 7.09089 -0.000739 0.007650 0.002683 7.20904 15.78878 5.64025 -0.119663 -0.139041 0.080328 3.93898 15.06984 1.65469 0.019390 -0.004654 -0.015582 3.32482 4.42762 6.51041 0.000936 0.011412 -0.001437 5.23876 4.40765 1.68703 -0.004771 -0.002529 0.005797 5.83141 15.06274 1.14361 0.017096 0.001012 0.004100 3.32185 4.40402 1.09710 -0.003401 -0.003907 -0.003744 5.24129 4.43870 7.09210 -0.001585 -0.003061 0.004592 3.29797 19.10439 7.17155 -0.006573 0.166270 -0.048342 3.33114 17.42950 7.08706 -0.062311 0.159345 -0.011741 5.98917 17.23530 7.76004 -0.041900 0.013954 0.026488 2.10755 17.26346 4.17076 0.007766 0.105761 0.040349 4.23345 17.17031 9.63062 0.002753 0.003451 -0.017819 1.07355 16.76466 6.21343 0.057461 -0.045955 0.081670 3.34107 20.08169 7.14535 -0.027311 -0.135030 0.052492 4.30478 17.07217 5.03233 -0.266937 -0.298673 -0.026031 ----------------------------------------------------------------------------------- total drift: 0.023061 0.020719 0.084639 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.8080945864 eV energy without entropy= -445.7276768198 energy(sigma->0) = -445.78128866 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.928 0.061 1.713 3 0.725 0.924 0.057 1.706 4 0.723 0.934 0.062 1.720 5 0.707 0.920 0.172 1.799 6 0.714 0.916 0.154 1.784 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.592 0.883 0.453 1.929 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.922 0.057 1.704 15 0.724 0.919 0.060 1.702 16 0.716 0.912 0.153 1.782 17 0.707 0.916 0.185 1.808 18 0.726 0.920 0.055 1.701 19 0.706 0.916 0.149 1.771 20 0.727 0.911 0.054 1.692 21 0.706 0.914 0.148 1.768 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.923 0.056 1.704 25 0.723 0.933 0.062 1.719 26 0.705 0.920 0.185 1.810 27 0.716 0.908 0.152 1.775 28 0.727 0.942 0.060 1.728 29 0.707 0.914 0.148 1.769 30 0.727 0.936 0.059 1.722 31 0.706 0.915 0.148 1.770 32 0.725 0.925 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.706 36 0.716 0.917 0.154 1.787 37 0.706 0.911 0.176 1.793 38 0.727 0.917 0.055 1.699 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.697 41 0.706 0.914 0.149 1.769 42 0.629 0.950 0.480 2.058 43 1.241 2.959 0.005 4.205 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.195 48 1.241 2.955 0.008 4.204 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.009 4.197 52 1.247 2.938 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.937 0.009 4.193 56 1.237 2.968 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.932 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 0.136 0.006 0.000 0.142 63 0.136 0.006 0.000 0.142 64 0.139 0.006 0.000 0.145 65 0.139 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 0.132 0.007 0.000 0.139 74 1.013 2.057 0.006 3.077 75 1.474 3.748 0.006 5.228 76 1.473 3.750 0.005 5.229 77 1.474 3.749 0.006 5.229 78 1.470 3.741 0.003 5.215 79 1.471 3.742 0.007 5.220 80 1.478 3.714 0.004 5.196 -------------------------------------------------- tot 61.80 110.33 5.04 177.17 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 772.742 User time (sec): 770.890 System time (sec): 1.852 Elapsed time (sec): 772.832 Maximum memory used (kb): 1604168. Average memory used (kb): N/A Minor page faults: 178367 Major page faults: 0 Voluntary context switches: 8267