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 20:57:17 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 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.383 0.318- 9 2.33 2 2.35 3 2.36 23 2.36 5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.38 7 0.851 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 0.353 0.662 0.516- 76 1.62 80 1.69 43 1.69 78 1.75 74 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 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 20 2.38 5 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 0.101 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 24 2.38 39 2.38 23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 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 2.36 24 2.36 26 0.357 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39 27 0.610 0.539 0.308- 52 1.68 30 2.36 26 2.37 5 2.38 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 0.603 0.460 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 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 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38 36 0.352 0.537 0.953- 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 2.38 16 2.39 38 0.350 0.465 0.561- 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 37 2.38 18 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.589 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70 43 0.363 0.595 0.518- 26 1.62 11 1.69 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.178 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 0.047- 62 1.01 36 1.67 48 0.124 0.603 0.778- 63 0.99 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.180 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 1.68 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 0.596 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 0.012 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.091 0.624 0.704- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.944 0.623 0.523- 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 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.433 0.754 0.661- 79 0.96 74 0.436 0.689 0.653- 42 1.70 11 1.75 75 0.784 0.680 0.717- 42 1.60 76 0.275 0.681 0.384- 11 1.62 77 0.553 0.678 0.888- 42 1.60 78 0.141 0.663 0.574- 11 1.75 79 0.436 0.792 0.658- 73 0.96 80 0.558 0.675 0.465- 11 1.69 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) 0.849420760 0.307629520 0.062842160 0.849895170 0.385158480 0.444538180 0.099430190 0.307422330 0.192864720 0.099775080 0.383454420 0.318132990 0.859392890 0.541864640 0.438652390 0.105255710 0.538342550 0.306556320 0.850748160 0.458625300 0.065919980 0.845563780 0.229734970 0.442253170 0.100517290 0.458889930 0.194338330 0.095443300 0.228983750 0.313765640 0.353471360 0.661936350 0.515709030 0.849704000 0.307970350 0.564959200 0.850082410 0.384183500 0.938703960 0.099803330 0.309212080 0.694212440 0.100425670 0.387799720 0.812255840 0.850775910 0.537358620 0.951089930 0.101975430 0.543004110 0.822974070 0.850887230 0.464097590 0.561592040 0.845614240 0.228996530 0.942659470 0.100585840 0.466798130 0.691791060 0.095824340 0.230160430 0.814832080 0.349177370 0.307626110 0.062770080 0.349386110 0.386191570 0.444912630 0.599137110 0.307780290 0.192820060 0.599647640 0.383796790 0.318570050 0.357243860 0.542283010 0.434194210 0.609712770 0.539481710 0.308072720 0.351966150 0.458400290 0.067865370 0.345419300 0.229800160 0.442091000 0.602982570 0.459553020 0.195458460 0.595520740 0.229320010 0.313868050 0.349097440 0.308424970 0.564162260 0.350066630 0.384273470 0.939487870 0.599058630 0.308434940 0.693580210 0.599668810 0.386502680 0.812419990 0.351597110 0.536646840 0.953185590 0.599307110 0.540666380 0.821535880 0.350384060 0.465339760 0.561175210 0.345777150 0.228984480 0.942786770 0.600156480 0.464806060 0.691553790 0.595556350 0.229705850 0.814606080 0.588836120 0.661807290 0.748230170 0.362559570 0.595153730 0.518463200 0.112105710 0.589530760 0.208939710 0.334672390 0.178339430 0.540654470 0.084326880 0.177277840 0.215952140 0.364218810 0.588846230 0.047188070 0.124178970 0.603494300 0.778060830 0.334479800 0.177466740 0.041087960 0.084630910 0.179509140 0.714066520 0.869530250 0.591381850 0.535772670 0.616001770 0.590940130 0.211033420 0.834391630 0.178337130 0.540935180 0.584658790 0.177687190 0.215826190 0.860894340 0.589748150 0.044804540 0.595810020 0.596372930 0.746181510 0.834560190 0.177456880 0.040908230 0.584576080 0.178845780 0.714458620 0.011587590 0.593739070 0.149502220 0.933546610 0.175107790 0.601173940 0.183290950 0.173716890 0.155796450 0.263541780 0.594171320 0.106242900 0.090854790 0.623966650 0.703634820 0.933543530 0.173848410 0.101036400 0.184139660 0.175735380 0.654273130 0.943555140 0.623001030 0.522623990 0.513942040 0.595016640 0.152728960 0.433790050 0.174741110 0.600763870 0.683660290 0.174110470 0.155695390 0.761451510 0.594681720 0.105344690 0.433487670 0.173960230 0.101234100 0.683879860 0.175335840 0.654405180 0.433470110 0.753690230 0.660503470 0.436175780 0.688545490 0.653063450 0.783592980 0.679933220 0.717124940 0.275447000 0.681220180 0.384191060 0.552506890 0.678316880 0.888419640 0.140683940 0.663033990 0.574386020 0.436234420 0.791505350 0.658483390 0.557772410 0.675219220 0.465300640 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) 0.84942076 0.30762952 0.06284216 0.84989517 0.38515848 0.44453818 0.09943019 0.30742233 0.19286472 0.09977508 0.38345442 0.31813299 0.85939289 0.54186464 0.43865239 0.10525571 0.53834255 0.30655632 0.85074816 0.45862530 0.06591998 0.84556378 0.22973497 0.44225317 0.10051729 0.45888993 0.19433833 0.09544330 0.22898375 0.31376564 0.35347136 0.66193635 0.51570903 0.84970400 0.30797035 0.56495920 0.85008241 0.38418350 0.93870396 0.09980333 0.30921208 0.69421244 0.10042567 0.38779972 0.81225584 0.85077591 0.53735862 0.95108993 0.10197543 0.54300411 0.82297407 0.85088723 0.46409759 0.56159204 0.84561424 0.22899653 0.94265947 0.10058584 0.46679813 0.69179106 0.09582434 0.23016043 0.81483208 0.34917737 0.30762611 0.06277008 0.34938611 0.38619157 0.44491263 0.59913711 0.30778029 0.19282006 0.59964764 0.38379679 0.31857005 0.35724386 0.54228301 0.43419421 0.60971277 0.53948171 0.30807272 0.35196615 0.45840029 0.06786537 0.34541930 0.22980016 0.44209100 0.60298257 0.45955302 0.19545846 0.59552074 0.22932001 0.31386805 0.34909744 0.30842497 0.56416226 0.35006663 0.38427347 0.93948787 0.59905863 0.30843494 0.69358021 0.59966881 0.38650268 0.81241999 0.35159711 0.53664684 0.95318559 0.59930711 0.54066638 0.82153588 0.35038406 0.46533976 0.56117521 0.34577715 0.22898448 0.94278677 0.60015648 0.46480606 0.69155379 0.59555635 0.22970585 0.81460608 0.58883612 0.66180729 0.74823017 0.36255957 0.59515373 0.51846320 0.11210571 0.58953076 0.20893971 0.33467239 0.17833943 0.54065447 0.08432688 0.17727784 0.21595214 0.36421881 0.58884623 0.04718807 0.12417897 0.60349430 0.77806083 0.33447980 0.17746674 0.04108796 0.08463091 0.17950914 0.71406652 0.86953025 0.59138185 0.53577267 0.61600177 0.59094013 0.21103342 0.83439163 0.17833713 0.54093518 0.58465879 0.17768719 0.21582619 0.86089434 0.58974815 0.04480454 0.59581002 0.59637293 0.74618151 0.83456019 0.17745688 0.04090823 0.58457608 0.17884578 0.71445862 0.01158759 0.59373907 0.14950222 0.93354661 0.17510779 0.60117394 0.18329095 0.17371689 0.15579645 0.26354178 0.59417132 0.10624290 0.09085479 0.62396665 0.70363482 0.93354353 0.17384841 0.10103640 0.18413966 0.17573538 0.65427313 0.94355514 0.62300103 0.52262399 0.51394204 0.59501664 0.15272896 0.43379005 0.17474111 0.60076387 0.68366029 0.17411047 0.15569539 0.76145151 0.59468172 0.10534469 0.43348767 0.17396023 0.10123410 0.68387986 0.17533584 0.65440518 0.43347011 0.75369023 0.66050347 0.43617578 0.68854549 0.65306345 0.78359298 0.67993322 0.71712494 0.27544700 0.68122018 0.38419106 0.55250689 0.67831688 0.88841964 0.14068394 0.66303399 0.57438602 0.43623442 0.79150535 0.65848339 0.55777241 0.67521922 0.46530064 position of ions in cartesian coordinates (Angst): 6.50919623 7.79108675 0.68103683 6.51283168 9.75460070 4.81757584 0.76194349 7.78583941 2.09012512 0.76458642 9.71144333 3.44768993 6.58561366 13.72337225 4.75379000 0.80658503 13.63417109 3.32223054 6.51936822 11.61523607 0.71439196 6.47963980 5.81831380 4.79281259 0.77027404 11.62193815 2.10609501 0.73139155 5.79928825 3.40035982 2.70868638 16.76433239 5.58887284 6.51136672 7.79971868 6.12260974 6.51426652 9.72990816 10.17297888 0.76480290 7.83116698 7.52336071 0.76957195 9.82149327 8.80262772 6.51958088 13.60925188 10.30720885 0.78144792 13.75223069 8.91878397 6.52043393 11.75382838 6.08611895 6.48002648 5.79961192 10.21584577 0.77079935 11.82222280 7.49711958 0.73431150 5.82908908 8.83054711 2.67578110 7.79100039 0.68025568 2.67738070 9.78076494 4.82163385 4.59124759 7.79490518 2.08964112 4.59515983 9.72011426 3.45242646 2.73759542 13.73396797 4.70547554 4.67228993 13.66302168 3.33866417 2.69715180 11.60953742 0.73547466 2.64698264 5.81996481 4.79105511 4.62071573 11.63873170 2.11823415 4.56353498 5.80780444 3.40146966 2.67516859 7.81123248 6.11397309 2.68259559 9.73218676 10.18147431 4.59064619 7.81148498 7.51650907 4.59532206 9.78864417 8.80440666 2.69432381 13.59122520 10.32992007 4.59255031 13.69302487 8.90319793 2.68502809 11.78528783 6.08160166 2.64972488 5.79930674 10.21722535 4.59905912 11.77177124 7.49454823 4.56380787 5.81757630 8.82809789 4.51231007 16.76106379 8.10876489 2.77833024 15.07298240 5.61872050 0.85907727 14.93057393 2.26433396 2.56462799 4.51666007 5.85921306 0.64620531 4.48977403 2.34032949 2.79104516 14.91323739 0.51138938 0.95159587 15.28421734 8.43204751 2.56315216 4.49455815 0.44528091 0.64853513 4.54628438 7.73852453 6.66329726 14.97745501 5.80630773 4.72048316 14.96626792 2.28702404 6.39402650 4.51660182 5.86225519 4.48029877 4.50014131 2.33896454 6.59711942 14.93607960 0.48555845 4.56575176 15.10386010 8.08656303 6.39531819 4.49430843 0.44333312 4.47966496 4.52948399 7.74277382 0.08879686 15.03715443 1.62019443 7.15386103 4.43481491 6.51507829 1.40457688 4.39958870 1.68840664 2.01954701 15.04810168 1.15138193 0.69622934 15.80270417 7.62547349 7.15383742 4.40291960 1.09495774 1.41108063 4.45070938 7.09052802 7.23055739 15.77824869 5.66381206 3.93838925 15.06951043 1.65516345 3.32417653 4.42552830 6.51063426 5.23895717 4.40955659 1.68731142 5.83507907 15.06102818 1.14164780 3.32185936 4.40575158 1.09710026 5.24063976 4.44059055 7.09195908 3.32172480 19.08810950 7.15804784 3.34245862 17.43824079 7.07741840 6.00475137 17.22012472 7.77166943 2.11077791 17.25271852 4.16357841 4.23391555 17.17918897 9.62803463 1.07807510 16.79213144 6.22477064 3.34290798 20.04582280 7.13615570 4.27426576 17.10073701 5.04258401 -------------------------------------------------------------------------------------------------------- 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 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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 2347 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 : 1696 total energy-change (2. order) : 0.2103007E+04 (-0.1160354E+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 = 23811.69580453 -Hartree energ DENC = -37986.10125293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13918403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01047646 eigenvalues EBANDS = -532.82444237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.00712260 eV energy without entropy = 2102.99664614 energy(sigma->0) = 2103.00363045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2245102E+04 (-0.2154696E+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 = 23811.69580453 -Hartree energ DENC = -37986.10125293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13918403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01816636 eigenvalues EBANDS = -2777.93397695 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.09472208 eV energy without entropy = -142.11288844 energy(sigma->0) = -142.10077753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3240784E+03 (-0.3207919E+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 = 23811.69580453 -Hartree energ DENC = -37986.10125293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13918403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02276785 eigenvalues EBANDS = -3101.97145861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.17313795 eV energy without entropy = -466.15037009 energy(sigma->0) = -466.16554866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1276131E+02 (-0.1270983E+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 = 23811.69580453 -Hartree energ DENC = -37986.10125293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13918403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02560101 eigenvalues EBANDS = -3114.72993171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.93444420 eV energy without entropy = -478.90884319 energy(sigma->0) = -478.92591053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4683934E+00 (-0.4681640E+00) number of electron 326.0000160 magnetization augmentation part 12.2173951 magnetization Broyden mixing: rms(total) = 0.42733E+01 rms(broyden)= 0.42699E+01 rms(prec ) = 0.44598E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -37986.10125293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13918403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02568787 eigenvalues EBANDS = -3115.19823820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.40283756 eV energy without entropy = -479.37714969 energy(sigma->0) = -479.39427493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.3179552E+02 (-0.1437885E+02) number of electron 326.0000145 magnetization augmentation part 9.4482698 magnetization Broyden mixing: rms(total) = 0.27077E+01 rms(broyden)= 0.27058E+01 rms(prec ) = 0.27666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 0.9076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38392.75554794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45559224 PAW double counting = 19898.79954901 -19229.85493927 entropy T*S EENTRO = 0.01611722 eigenvalues EBANDS = -2696.84576777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.60731778 eV energy without entropy = -447.62343500 energy(sigma->0) = -447.61269019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.7751633E+00 (-0.5897428E+01) number of electron 326.0000143 magnetization augmentation part 9.1224160 magnetization Broyden mixing: rms(total) = 0.13680E+01 rms(broyden)= 0.13663E+01 rms(prec ) = 0.14375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 1.1991 0.7913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38446.12273567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.49360170 PAW double counting = 26855.95407860 -26187.05679373 entropy T*S EENTRO = -0.01489252 eigenvalues EBANDS = -2648.21341821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.38248110 eV energy without entropy = -448.36758858 energy(sigma->0) = -448.37751692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) : 0.1484346E+01 (-0.8604405E+00) number of electron 326.0000145 magnetization augmentation part 9.0217290 magnetization Broyden mixing: rms(total) = 0.99962E+00 rms(broyden)= 0.99718E+00 rms(prec ) = 0.10791E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 1.2808 1.2808 0.4960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38453.57113539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.07994400 PAW double counting = 30814.46541149 -30145.18521294 entropy T*S EENTRO = 0.00459678 eigenvalues EBANDS = -2642.26941814 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.89813547 eV energy without entropy = -446.90273225 energy(sigma->0) = -446.89966773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.4280918E+00 (-0.1420143E+01) number of electron 326.0000147 magnetization augmentation part 9.4234362 magnetization Broyden mixing: rms(total) = 0.55454E+00 rms(broyden)= 0.55035E+00 rms(prec ) = 0.64168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 2.2119 0.9624 0.9624 0.4149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38470.06047452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.37370192 PAW double counting = 32856.10283742 -32186.63401374 entropy T*S EENTRO = -0.01354863 eigenvalues EBANDS = -2626.81622484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.47004366 eV energy without entropy = -446.45649503 energy(sigma->0) = -446.46552745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4256430E+00 (-0.8520772E-01) number of electron 326.0000146 magnetization augmentation part 9.1128856 magnetization Broyden mixing: rms(total) = 0.57145E+00 rms(broyden)= 0.56759E+00 rms(prec ) = 0.64437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 2.2742 1.0465 1.0465 0.7003 0.3510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38500.45007771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42090778 PAW double counting = 34945.18910177 -34275.94869791 entropy T*S EENTRO = -0.00920128 eigenvalues EBANDS = -2598.82411206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04440068 eV energy without entropy = -446.03519940 energy(sigma->0) = -446.04133359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2149497E+00 (-0.3532377E+00) number of electron 326.0000146 magnetization augmentation part 9.3168806 magnetization Broyden mixing: rms(total) = 0.36561E+00 rms(broyden)= 0.36100E+00 rms(prec ) = 0.42165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 2.3094 1.3115 0.9510 0.9510 0.5326 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38506.04492967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73503961 PAW double counting = 34995.89530383 -34326.56397389 entropy T*S EENTRO = -0.03967175 eigenvalues EBANDS = -2593.38889781 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82945095 eV energy without entropy = -445.78977920 energy(sigma->0) = -445.81622704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3710595E-01 (-0.1374830E+00) number of electron 326.0000145 magnetization augmentation part 9.1545287 magnetization Broyden mixing: rms(total) = 0.24134E+00 rms(broyden)= 0.23865E+00 rms(prec ) = 0.26984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0689 2.1693 1.7571 0.8862 0.8862 0.9599 0.5195 0.3039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38504.72566779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91687507 PAW double counting = 34981.30245935 -34311.94488899 entropy T*S EENTRO = -0.04803646 eigenvalues EBANDS = -2594.87076490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79234500 eV energy without entropy = -445.74430854 energy(sigma->0) = -445.77633285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.6568951E-02 (-0.7288938E-01) number of electron 326.0000146 magnetization augmentation part 9.2900858 magnetization Broyden mixing: rms(total) = 0.24406E+00 rms(broyden)= 0.24227E+00 rms(prec ) = 0.28172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 2.3775 2.3775 0.9052 0.9052 0.8691 0.8691 0.4617 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38504.20624018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82516711 PAW double counting = 34803.61817716 -34134.16717377 entropy T*S EENTRO = -0.06624817 eigenvalues EBANDS = -2595.38027483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79891395 eV energy without entropy = -445.73266578 energy(sigma->0) = -445.77683123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3094257E-01 (-0.2642391E-01) number of electron 326.0000146 magnetization augmentation part 9.2130603 magnetization Broyden mixing: rms(total) = 0.53097E-01 rms(broyden)= 0.49989E-01 rms(prec ) = 0.56959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 2.7023 2.5091 1.1283 0.8788 0.8788 0.8746 0.8746 0.4492 0.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.86692241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91634906 PAW double counting = 34695.24841484 -34025.77165839 entropy T*S EENTRO = -0.07483952 eigenvalues EBANDS = -2595.79699368 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76797138 eV energy without entropy = -445.69313186 energy(sigma->0) = -445.74302488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6314149E-02 (-0.1389351E-02) number of electron 326.0000146 magnetization augmentation part 9.2206549 magnetization Broyden mixing: rms(total) = 0.44830E-01 rms(broyden)= 0.44719E-01 rms(prec ) = 0.51175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 2.7644 2.4767 1.2282 0.9073 0.9073 0.8039 0.8039 0.6902 0.4583 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.71900751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95542091 PAW double counting = 34636.47934233 -33966.97552074 entropy T*S EENTRO = -0.07563641 eigenvalues EBANDS = -2596.01656284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77428553 eV energy without entropy = -445.69864912 energy(sigma->0) = -445.74907339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1258833E-03 (-0.3948358E-03) number of electron 326.0000146 magnetization augmentation part 9.2271754 magnetization Broyden mixing: rms(total) = 0.23118E-01 rms(broyden)= 0.23091E-01 rms(prec ) = 0.26848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 2.9380 2.4227 1.3348 0.9923 0.9923 0.8791 0.7739 0.7739 0.2918 0.4493 0.5514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38504.08157019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98234389 PAW double counting = 34635.54271472 -33966.04102098 entropy T*S EENTRO = -0.07695990 eigenvalues EBANDS = -2595.67734593 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77415965 eV energy without entropy = -445.69719975 energy(sigma->0) = -445.74850635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1544371E-02 (-0.1700138E-03) number of electron 326.0000146 magnetization augmentation part 9.2313288 magnetization Broyden mixing: rms(total) = 0.99616E-02 rms(broyden)= 0.96792E-02 rms(prec ) = 0.12758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 2.9375 2.2479 2.2479 0.9146 0.9146 0.9190 0.9190 0.7692 0.7692 0.2919 0.4528 0.6234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38504.42886850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01149097 PAW double counting = 34635.57196008 -33966.07419980 entropy T*S EENTRO = -0.07868494 eigenvalues EBANDS = -2595.35508057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77570402 eV energy without entropy = -445.69701909 energy(sigma->0) = -445.74947571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2551687E-02 (-0.3893552E-04) number of electron 326.0000146 magnetization augmentation part 9.2302386 magnetization Broyden mixing: rms(total) = 0.76594E-02 rms(broyden)= 0.76534E-02 rms(prec ) = 0.98940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2243 3.2513 2.4576 2.4206 0.9648 0.9648 1.0703 1.0703 0.7884 0.7884 0.7907 0.2919 0.4527 0.6045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38504.45400209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02720878 PAW double counting = 34643.55019820 -33974.05996830 entropy T*S EENTRO = -0.07873542 eigenvalues EBANDS = -2595.34063562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77825571 eV energy without entropy = -445.69952029 energy(sigma->0) = -445.75201057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2455735E-02 (-0.6060616E-04) number of electron 326.0000146 magnetization augmentation part 9.2350144 magnetization Broyden mixing: rms(total) = 0.21813E-01 rms(broyden)= 0.21777E-01 rms(prec ) = 0.25438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2136 3.2292 2.4829 2.4829 1.1404 1.1404 0.9955 0.9955 0.7957 0.7957 0.2919 0.8571 0.4526 0.7122 0.6187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38504.07471982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01731308 PAW double counting = 34630.59267880 -33961.10227590 entropy T*S EENTRO = -0.07930837 eigenvalues EBANDS = -2595.71207796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78071144 eV energy without entropy = -445.70140307 energy(sigma->0) = -445.75427532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.9438370E-03 (-0.6489928E-04) number of electron 326.0000146 magnetization augmentation part 9.2262728 magnetization Broyden mixing: rms(total) = 0.13649E-01 rms(broyden)= 0.13403E-01 rms(prec ) = 0.15457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 3.7956 2.3729 2.1738 2.1738 0.9511 0.9511 1.0308 1.0308 0.7970 0.7970 0.2919 0.8367 0.4523 0.6368 0.6368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.89721749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01880392 PAW double counting = 34635.44445650 -33965.95540184 entropy T*S EENTRO = -0.07748958 eigenvalues EBANDS = -2595.89248553 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78165528 eV energy without entropy = -445.70416570 energy(sigma->0) = -445.75582542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1290178E-02 (-0.3065094E-04) number of electron 326.0000146 magnetization augmentation part 9.2286241 magnetization Broyden mixing: rms(total) = 0.74159E-02 rms(broyden)= 0.74156E-02 rms(prec ) = 0.84091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 4.4041 2.8153 2.2491 2.2491 1.0459 1.0459 1.0778 1.0778 0.2919 0.7985 0.7985 0.7932 0.7932 0.4523 0.6216 0.5698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.57315408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01002882 PAW double counting = 34632.90551948 -33963.41191676 entropy T*S EENTRO = -0.07781701 eigenvalues EBANDS = -2596.21328464 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78294546 eV energy without entropy = -445.70512845 energy(sigma->0) = -445.75700646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4533388E-03 (-0.1599686E-04) number of electron 326.0000146 magnetization augmentation part 9.2312027 magnetization Broyden mixing: rms(total) = 0.26715E-02 rms(broyden)= 0.25807E-02 rms(prec ) = 0.29569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 5.3550 3.0117 2.5025 1.5281 1.5281 1.1265 0.9845 0.9845 0.8932 0.8932 0.2919 0.7605 0.7605 0.4524 0.6601 0.6601 0.5689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.56482959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01302295 PAW double counting = 34636.93881279 -33967.44525369 entropy T*S EENTRO = -0.07832095 eigenvalues EBANDS = -2596.22450905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78339880 eV energy without entropy = -445.70507785 energy(sigma->0) = -445.75729181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2229141E-03 (-0.7407095E-05) number of electron 326.0000146 magnetization augmentation part 9.2300480 magnetization Broyden mixing: rms(total) = 0.21898E-02 rms(broyden)= 0.21870E-02 rms(prec ) = 0.24168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 6.4243 3.1109 2.3558 2.1753 1.0553 1.0553 1.2293 1.0546 0.9230 0.9230 0.2919 0.7824 0.7824 0.7853 0.7853 0.4524 0.6077 0.6077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.61273807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01869421 PAW double counting = 34641.41848760 -33971.92729941 entropy T*S EENTRO = -0.07831515 eigenvalues EBANDS = -2596.18012963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78362171 eV energy without entropy = -445.70530656 energy(sigma->0) = -445.75751666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.1377491E-03 (-0.3692213E-05) number of electron 326.0000146 magnetization augmentation part 9.2301617 magnetization Broyden mixing: rms(total) = 0.15457E-02 rms(broyden)= 0.15453E-02 rms(prec ) = 0.17591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 6.6797 3.1343 2.3811 1.8459 1.8459 1.0537 1.0537 0.9688 0.9688 0.9214 0.9214 0.2919 0.7723 0.7723 0.7741 0.7741 0.4524 0.6016 0.6016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.51043226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01390644 PAW double counting = 34638.94814429 -33969.45606866 entropy T*S EENTRO = -0.07832010 eigenvalues EBANDS = -2596.27866790 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78375946 eV energy without entropy = -445.70543936 energy(sigma->0) = -445.75765276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.6148259E-04 (-0.1067871E-05) number of electron 326.0000146 magnetization augmentation part 9.2294329 magnetization Broyden mixing: rms(total) = 0.15215E-02 rms(broyden)= 0.15042E-02 rms(prec ) = 0.17550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 7.1053 3.0076 2.4473 2.4473 1.5931 0.9829 0.9829 0.9437 0.9437 1.0698 1.0164 1.0164 0.2919 0.7937 0.7937 0.7925 0.7925 0.4524 0.6152 0.6152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.49844202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01481839 PAW double counting = 34638.31899090 -33968.82752671 entropy T*S EENTRO = -0.07815598 eigenvalues EBANDS = -2596.29118425 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78382094 eV energy without entropy = -445.70566497 energy(sigma->0) = -445.75776895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.5874195E-04 (-0.4318025E-06) number of electron 326.0000146 magnetization augmentation part 9.2295840 magnetization Broyden mixing: rms(total) = 0.11172E-02 rms(broyden)= 0.11171E-02 rms(prec ) = 0.12904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 7.4006 3.1047 2.7846 2.4716 1.5525 1.5525 0.9893 0.9893 0.9386 0.9386 0.9926 0.9926 1.0315 0.2919 0.7765 0.7765 0.4524 0.7784 0.7784 0.6081 0.6081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.45866073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01366248 PAW double counting = 34637.27074485 -33967.77865203 entropy T*S EENTRO = -0.07817447 eigenvalues EBANDS = -2596.33047851 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78387968 eV energy without entropy = -445.70570521 energy(sigma->0) = -445.75782153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.4090782E-04 (-0.2733856E-06) number of electron 326.0000146 magnetization augmentation part 9.2297806 magnetization Broyden mixing: rms(total) = 0.67538E-03 rms(broyden)= 0.67440E-03 rms(prec ) = 0.77474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 7.6280 3.0971 3.0971 2.5242 1.6516 1.6516 1.0338 1.0338 1.0897 1.0027 1.0027 0.9398 0.9398 0.2919 0.9554 0.7826 0.7826 0.7852 0.7852 0.4524 0.6086 0.6086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.43310564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01335241 PAW double counting = 34637.45128898 -33967.95895744 entropy T*S EENTRO = -0.07819691 eigenvalues EBANDS = -2596.35598072 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78392059 eV energy without entropy = -445.70572368 energy(sigma->0) = -445.75785495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1834258E-04 (-0.1488246E-06) number of electron 326.0000146 magnetization augmentation part 9.2301304 magnetization Broyden mixing: rms(total) = 0.66170E-03 rms(broyden)= 0.65213E-03 rms(prec ) = 0.75439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 7.7178 3.4502 3.2388 2.3500 2.0254 1.4055 1.2684 1.2684 1.0391 1.0391 0.2919 0.9207 0.9207 0.9730 0.9730 0.7791 0.7791 0.9012 0.7934 0.7934 0.4524 0.6098 0.6098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.42533048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01345990 PAW double counting = 34637.43685036 -33967.94463300 entropy T*S EENTRO = -0.07827299 eigenvalues EBANDS = -2596.36369146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78393893 eV energy without entropy = -445.70566595 energy(sigma->0) = -445.75784794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.8039795E-05 (-0.8373946E-07) number of electron 326.0000146 magnetization augmentation part 9.2301304 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.69580453 -Hartree energ DENC = -38503.41886594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01378806 PAW double counting = 34637.75275279 -33968.26071621 entropy T*S EENTRO = -0.07824291 eigenvalues EBANDS = -2596.37034149 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78394697 eV energy without entropy = -445.70570406 energy(sigma->0) = -445.75786600 -------------------------------------------------------------------------------------------------------- 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 -89.9078 2 -89.9135 3 -89.9013 4 -89.8879 5 -90.0530 6 -90.0689 7 -89.7687 8 -90.2465 9 -89.7741 10 -90.2389 11 -89.8554 12 -89.8653 13 -89.9040 14 -89.8890 15 -89.9784 16 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-.228E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50920 7.79109 0.68104 0.000870 0.015372 0.009003 6.51283 9.75460 4.81758 -0.003930 0.012675 -0.001689 0.76194 7.78584 2.09013 0.000261 0.010742 0.001341 0.76459 9.71144 3.44769 -0.006981 0.008372 0.027194 6.58561 13.72337 4.75379 0.013899 -0.054909 -0.019353 0.80659 13.63417 3.32223 0.064658 0.014385 0.000063 6.51937 11.61524 0.71439 0.005634 0.001803 -0.009625 6.47964 5.81831 4.79281 0.002799 -0.000903 -0.008931 0.77027 11.62194 2.10610 0.005157 -0.040967 -0.035838 0.73139 5.79929 3.40036 0.000198 0.005052 0.012200 2.70869 16.76433 5.58887 -0.123475 0.066461 0.355985 6.51137 7.79972 6.12261 0.002495 0.004649 0.010045 6.51427 9.72991 10.17298 0.008089 0.002185 -0.017677 0.76480 7.83117 7.52336 0.001127 0.001768 -0.014021 0.76957 9.82149 8.80263 -0.005050 0.000494 -0.000173 6.51958 13.60925 10.30721 0.013474 0.015760 -0.008877 0.78145 13.75223 8.91878 0.010358 -0.099206 0.026842 6.52043 11.75383 6.08612 -0.002118 -0.001190 -0.016714 6.48003 5.79961 10.21585 0.003551 0.003145 -0.008572 0.77080 11.82222 7.49712 -0.011147 -0.007572 0.008346 0.73431 5.82909 8.83055 0.003102 0.008920 0.004077 2.67578 7.79100 0.68026 0.004173 -0.006681 0.010052 2.67738 9.78076 4.82163 0.016431 -0.041162 -0.048985 4.59125 7.79491 2.08964 0.003115 0.016485 0.003686 4.59516 9.72011 3.45243 0.014325 0.014510 0.006779 2.73760 13.73397 4.70548 0.014042 0.065508 0.097399 4.67229 13.66302 3.33866 -0.041037 0.049954 0.024953 2.69715 11.60954 0.73547 0.017808 -0.013150 0.024698 2.64698 5.81996 4.79106 0.001049 0.005940 -0.010014 4.62072 11.63873 2.11823 0.002095 -0.008506 0.002119 4.56353 5.80780 3.40147 -0.000707 0.002353 0.006011 2.67517 7.81123 6.11397 0.002256 -0.016038 0.023477 2.68260 9.73219 10.18147 0.000504 0.002464 -0.016817 4.59065 7.81148 7.51651 -0.000656 0.007648 -0.007233 4.59532 9.78864 8.80441 0.010958 0.006407 0.007435 2.69432 13.59123 10.32992 0.008374 0.009222 0.027770 4.59255 13.69302 8.90320 -0.011747 0.087874 -0.028986 2.68503 11.78529 6.08160 0.007444 0.006286 0.011748 2.64972 5.79931 10.21723 0.000003 -0.007161 -0.010904 4.59906 11.77177 7.49455 0.013165 0.007584 0.008560 4.56381 5.81758 8.82810 0.001081 0.001390 0.005245 4.51231 16.76106 8.10876 -0.143713 0.034139 -0.084283 2.77833 15.07298 5.61872 -0.034087 -0.111102 -0.130653 0.85908 14.93057 2.26433 -0.000242 0.011407 0.011119 2.56463 4.51666 5.85921 -0.002539 0.017615 0.007320 0.64621 4.48977 2.34033 0.003114 -0.000351 0.000277 2.79105 14.91324 0.51139 0.010019 -0.001432 0.009973 0.95160 15.28422 8.43205 -0.074756 0.186878 -0.233985 2.56315 4.49456 0.44528 0.000247 -0.005131 0.001885 0.64854 4.54628 7.73852 0.001829 0.004846 -0.001354 6.66330 14.97746 5.80631 0.171805 0.222658 0.024481 4.72048 14.96627 2.28702 0.019679 -0.019838 0.002923 6.39403 4.51660 5.86226 0.001673 -0.004985 0.001848 4.48030 4.50014 2.33896 0.001747 -0.003147 0.000820 6.59712 14.93608 0.48556 0.011086 0.012247 -0.008587 4.56575 15.10386 8.08656 -0.055683 0.008481 0.024409 6.39532 4.49431 0.44333 0.002500 -0.002400 -0.002156 4.47966 4.52948 7.74277 0.002180 -0.004843 -0.001388 0.08880 15.03715 1.62019 -0.024401 0.011578 -0.031007 7.15386 4.43481 6.51508 0.000951 -0.003250 -0.000959 1.40458 4.39959 1.68841 0.002803 -0.001732 -0.000230 2.01955 15.04810 1.15138 -0.024457 0.007083 0.014070 0.69623 15.80270 7.62547 0.231013 -0.067919 0.073769 7.15384 4.40292 1.09496 0.001117 -0.003611 -0.000453 1.41108 4.45071 7.09053 0.001253 0.004877 0.000839 7.23056 15.77825 5.66381 -0.142007 -0.138332 0.039964 3.93839 15.06951 1.65516 0.010044 0.006612 -0.022155 3.32418 4.42553 6.51063 0.002679 0.009322 -0.002095 5.23896 4.40956 1.68731 -0.000474 -0.004356 -0.000230 5.83508 15.06103 1.14165 -0.013165 0.004099 0.019094 3.32186 4.40575 1.09710 0.001232 -0.003593 -0.000385 5.24064 4.44059 7.09196 0.003657 -0.003617 -0.000248 3.32172 19.08811 7.15805 -0.069266 -0.668176 -0.027334 3.34246 17.43824 7.07742 0.024457 -0.145289 0.103976 6.00475 17.22012 7.77167 -0.069196 0.068167 0.002888 2.11078 17.25272 4.16358 -0.155546 0.059451 -0.062243 4.23392 17.17919 9.62803 -0.007394 -0.023896 -0.054932 1.07808 16.79213 6.22477 0.062646 -0.144588 0.024599 3.34291 20.04582 7.13616 0.016354 0.848291 0.033109 4.27427 17.10074 5.04258 0.187199 -0.314124 -0.183303 ----------------------------------------------------------------------------------- total drift: 0.022721 0.013798 0.100578 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7839469744 eV energy without entropy= -445.7057040620 energy(sigma->0) = -445.75786600 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.928 0.061 1.713 3 0.724 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.706 0.920 0.171 1.797 6 0.713 0.919 0.154 1.786 7 0.727 0.940 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.938 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.593 0.890 0.462 1.945 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.704 15 0.724 0.917 0.060 1.701 16 0.716 0.912 0.153 1.782 17 0.707 0.913 0.182 1.803 18 0.726 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.924 0.057 1.705 25 0.723 0.932 0.062 1.718 26 0.705 0.920 0.182 1.806 27 0.714 0.912 0.152 1.779 28 0.727 0.941 0.059 1.727 29 0.706 0.913 0.148 1.768 30 0.727 0.935 0.059 1.721 31 0.706 0.916 0.149 1.771 32 0.725 0.924 0.057 1.706 33 0.723 0.932 0.062 1.717 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.706 36 0.716 0.916 0.154 1.786 37 0.706 0.910 0.174 1.790 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 0.915 0.149 1.770 42 0.628 0.946 0.476 2.050 43 1.241 2.958 0.005 4.204 44 1.247 2.938 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 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 1.247 2.933 0.009 4.189 51 1.244 2.942 0.009 4.195 52 1.247 2.937 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.937 0.009 4.194 56 1.237 2.967 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.137 0.006 0.000 0.143 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 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.008 0.001 0.146 74 1.016 2.046 0.006 3.069 75 1.474 3.748 0.006 5.228 76 1.473 3.752 0.005 5.231 77 1.474 3.748 0.006 5.228 78 1.471 3.740 0.003 5.214 79 1.471 3.753 0.007 5.231 80 1.479 3.719 0.004 5.202 -------------------------------------------------- tot 61.81 110.34 5.03 177.18 total amount of memory used by VASP MPI-rank0 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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): 777.677 User time (sec): 775.950 System time (sec): 1.728 Elapsed time (sec): 777.676 Maximum memory used (kb): 1587656. Average memory used (kb): N/A Minor page faults: 175904 Major page faults: 0 Voluntary context switches: 8138