vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 22:03:44 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.063- 13 2.36 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 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38 7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.37 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.34 28 2.36 7 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.354 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79 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 35 2.36 15 2.36 1 2.36 14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.544 0.821- 48 1.60 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 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 0.101 0.467 0.691- 38 2.38 18 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 0.350 0.386 0.444- 32 2.35 25 2.35 4 2.35 38 2.36 24 0.600 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 0.354 0.541 0.435- 43 1.62 6 2.38 38 2.38 27 2.38 27 0.610 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 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 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.600 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40 38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69 43 0.340 0.592 0.525- 26 1.62 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.111 0.604 0.779- 63 1.01 17 1.60 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.876 0.591 0.539- 66 0.99 5 1.63 52 0.617 0.591 0.209- 67 1.01 27 1.67 53 0.835 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.02 16 1.67 56 0.592 0.597 0.745- 37 1.62 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.114 0.626 0.700- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.948 0.623 0.529- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.434 0.754 0.656- 79 0.97 74 0.440 0.689 0.648- 42 1.69 11 1.73 75 0.783 0.682 0.718- 42 1.60 76 0.265 0.684 0.394- 11 1.62 77 0.548 0.679 0.887- 42 1.60 78 0.140 0.661 0.584- 11 1.79 79 0.437 0.792 0.659- 73 0.97 80 0.554 0.660 0.451- 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) 0.849699880 0.307871990 0.062647700 0.850188600 0.385216360 0.444516590 0.099632900 0.307592920 0.192764390 0.100056510 0.383584460 0.318190030 0.861482810 0.542431400 0.439340190 0.104652690 0.537961610 0.304743950 0.849437960 0.458855440 0.065749550 0.845898660 0.229901120 0.442316800 0.100078950 0.458711040 0.193122990 0.095682580 0.229136760 0.313700810 0.353786060 0.659374400 0.517095880 0.850098070 0.308125060 0.565187590 0.850109930 0.384430450 0.938399620 0.100104850 0.309572680 0.694486450 0.100823820 0.388287510 0.812290650 0.851867480 0.537753410 0.951247810 0.103369360 0.543618070 0.820879080 0.851184850 0.464301930 0.560809570 0.846048030 0.229218960 0.942603850 0.101403410 0.466966010 0.690680090 0.096312630 0.230443680 0.814910160 0.349493380 0.307859760 0.062694090 0.350021340 0.385500910 0.444448170 0.599530770 0.308039650 0.192674860 0.600172380 0.383996590 0.318526830 0.353953970 0.541324500 0.435057810 0.609607830 0.541122430 0.310139420 0.353229450 0.458692650 0.068396080 0.345585530 0.229864730 0.442148770 0.603271010 0.460484180 0.197578800 0.595783290 0.229550970 0.313883880 0.349197690 0.308262940 0.564396450 0.350582230 0.384615910 0.939523680 0.599224720 0.308704900 0.693538220 0.599889130 0.386857020 0.812249470 0.353557950 0.536967150 0.953663440 0.600280080 0.541598810 0.819311920 0.351346590 0.464308350 0.560580880 0.346231420 0.229206540 0.942772190 0.600845660 0.465138590 0.691069350 0.595991490 0.229942010 0.814594380 0.587293450 0.663050420 0.746248340 0.340494980 0.592171570 0.524804930 0.112824230 0.589602280 0.208328060 0.334887480 0.178335950 0.540491440 0.084624890 0.177411200 0.215930070 0.363982420 0.589206850 0.047095820 0.110879790 0.604385300 0.779498300 0.334861950 0.177702900 0.041096850 0.084960570 0.179879220 0.713938420 0.875507040 0.590646250 0.538984150 0.617389770 0.591187020 0.209451380 0.834670670 0.178423310 0.540791240 0.585009170 0.177911620 0.215838350 0.861160380 0.590065680 0.044679490 0.592178650 0.597227890 0.744842070 0.834877850 0.177691720 0.040889780 0.584887830 0.179102330 0.714379700 0.012122610 0.594183150 0.149031210 0.933796480 0.175230600 0.601035700 0.183616550 0.173838140 0.155818260 0.263443570 0.594228780 0.106763720 0.113700290 0.625602320 0.700439580 0.933896610 0.174004910 0.100951840 0.184513760 0.175999230 0.654235260 0.947584390 0.622696750 0.529058970 0.514565550 0.595674290 0.152031800 0.434022650 0.174781470 0.600554620 0.684004650 0.174324300 0.155713480 0.761701100 0.594771240 0.105865530 0.433870500 0.174157600 0.101214190 0.684189160 0.175501460 0.654366750 0.433924070 0.754181150 0.656132300 0.439915000 0.688790980 0.647602540 0.782597030 0.681543690 0.717919280 0.265459080 0.683760020 0.393585250 0.547651790 0.678652490 0.886757980 0.140098180 0.660922180 0.584494140 0.437109630 0.792373660 0.659030520 0.554052920 0.659820520 0.451427630 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) 0.84969988 0.30787199 0.06264770 0.85018860 0.38521636 0.44451659 0.09963290 0.30759292 0.19276439 0.10005651 0.38358446 0.31819003 0.86148281 0.54243140 0.43934019 0.10465269 0.53796161 0.30474395 0.84943796 0.45885544 0.06574955 0.84589866 0.22990112 0.44231680 0.10007895 0.45871104 0.19312299 0.09568258 0.22913676 0.31370081 0.35378606 0.65937440 0.51709588 0.85009807 0.30812506 0.56518759 0.85010993 0.38443045 0.93839962 0.10010485 0.30957268 0.69448645 0.10082382 0.38828751 0.81229065 0.85186748 0.53775341 0.95124781 0.10336936 0.54361807 0.82087908 0.85118485 0.46430193 0.56080957 0.84604803 0.22921896 0.94260385 0.10140341 0.46696601 0.69068009 0.09631263 0.23044368 0.81491016 0.34949338 0.30785976 0.06269409 0.35002134 0.38550091 0.44444817 0.59953077 0.30803965 0.19267486 0.60017238 0.38399659 0.31852683 0.35395397 0.54132450 0.43505781 0.60960783 0.54112243 0.31013942 0.35322945 0.45869265 0.06839608 0.34558553 0.22986473 0.44214877 0.60327101 0.46048418 0.19757880 0.59578329 0.22955097 0.31388388 0.34919769 0.30826294 0.56439645 0.35058223 0.38461591 0.93952368 0.59922472 0.30870490 0.69353822 0.59988913 0.38685702 0.81224947 0.35355795 0.53696715 0.95366344 0.60028008 0.54159881 0.81931192 0.35134659 0.46430835 0.56058088 0.34623142 0.22920654 0.94277219 0.60084566 0.46513859 0.69106935 0.59599149 0.22994201 0.81459438 0.58729345 0.66305042 0.74624834 0.34049498 0.59217157 0.52480493 0.11282423 0.58960228 0.20832806 0.33488748 0.17833595 0.54049144 0.08462489 0.17741120 0.21593007 0.36398242 0.58920685 0.04709582 0.11087979 0.60438530 0.77949830 0.33486195 0.17770290 0.04109685 0.08496057 0.17987922 0.71393842 0.87550704 0.59064625 0.53898415 0.61738977 0.59118702 0.20945138 0.83467067 0.17842331 0.54079124 0.58500917 0.17791162 0.21583835 0.86116038 0.59006568 0.04467949 0.59217865 0.59722789 0.74484207 0.83487785 0.17769172 0.04088978 0.58488783 0.17910233 0.71437970 0.01212261 0.59418315 0.14903121 0.93379648 0.17523060 0.60103570 0.18361655 0.17383814 0.15581826 0.26344357 0.59422878 0.10676372 0.11370029 0.62560232 0.70043958 0.93389661 0.17400491 0.10095184 0.18451376 0.17599923 0.65423526 0.94758439 0.62269675 0.52905897 0.51456555 0.59567429 0.15203180 0.43402265 0.17478147 0.60055462 0.68400465 0.17432430 0.15571348 0.76170110 0.59477124 0.10586553 0.43387050 0.17415760 0.10121419 0.68418916 0.17550146 0.65436675 0.43392407 0.75418115 0.65613230 0.43991500 0.68879098 0.64760254 0.78259703 0.68154369 0.71791928 0.26545908 0.68376002 0.39358525 0.54765179 0.67865249 0.88675798 0.14009818 0.66092218 0.58449414 0.43710963 0.79237366 0.65903052 0.55405292 0.65982052 0.45142763 position of ions in cartesian coordinates (Angst): 6.51133515 7.79722759 0.67892941 6.51508026 9.75606658 4.81734186 0.76349688 7.79015981 2.08903781 0.76674304 9.71473675 3.44830808 6.60162892 13.73772612 4.76124387 0.80196403 13.62452333 3.30258942 6.50932803 11.62106464 0.71254497 6.48220602 5.82252175 4.79350216 0.76691500 11.61740754 2.09292405 0.73322518 5.80316341 3.39965724 2.71109796 16.69944793 5.60390250 6.51438652 7.80363689 6.12508486 6.51447740 9.73616246 10.16968067 0.76711348 7.84029961 7.52633023 0.77262302 9.83384714 8.80300497 6.52794569 13.61925041 10.30891984 0.79212974 13.76777996 8.89608002 6.52271462 11.75900354 6.07763912 6.48335066 5.80524522 10.21524300 0.77706447 11.82647456 7.48507971 0.73805331 5.83626273 8.83139328 2.67820272 7.79691785 0.67943215 2.68224853 9.76327315 4.81660037 4.59426424 7.80147378 2.08806755 4.59918097 9.72517444 3.45195807 2.71238467 13.70969255 4.71483460 4.67148576 13.70457489 3.36106153 2.70683260 11.61694179 0.74122610 2.64825647 5.82160012 4.79168118 4.62292608 11.66231444 2.14121283 4.56554693 5.81365378 3.40164122 2.67593682 7.80712887 6.11651107 2.68654669 9.74085946 10.18186240 4.59191895 7.81832204 7.51605401 4.59701039 9.79761826 8.80255869 2.70934993 13.59933743 10.33509865 4.60000628 13.71663978 8.87909630 2.69240405 11.75916613 6.07516075 2.65320599 5.80493067 10.21706734 4.60434038 11.78019296 7.48929822 4.56714239 5.82355733 8.82797109 4.50048844 16.79254755 8.08728729 2.60924708 14.99745562 5.68744748 0.86458336 14.93238526 2.25770535 2.56627625 4.51657194 5.85744626 0.64848899 4.49315153 2.34009031 2.78923368 14.92237052 0.51038965 0.84968292 15.30678298 8.44762575 2.56608061 4.50053919 0.44537725 0.65106134 4.55565710 7.73713628 6.70909800 14.95882506 5.84111137 4.73111955 14.97252071 2.26987906 6.39616481 4.51878443 5.86069527 4.48298377 4.50582527 2.33909632 6.59915811 14.94412142 0.48420325 4.53792421 15.12551299 8.07204717 6.39775245 4.50025604 0.44313318 4.48205393 4.53598143 7.74191855 0.09289677 15.04840129 1.61508997 7.15577581 4.43792522 6.51358015 1.40707198 4.40265950 1.68864300 2.01879442 15.04955693 1.15702619 0.87129669 15.84412948 7.59084584 7.15654311 4.40688315 1.09404134 1.41394739 4.45739170 7.09011761 7.26143394 15.77054243 5.73354961 3.94316727 15.08616620 1.64760814 3.32595897 4.42655047 6.50836656 5.24159603 4.41497209 1.68750747 5.83699170 15.06329538 1.14729227 3.32479303 4.41075021 1.09688449 5.24300995 4.44478508 7.09154261 3.32520354 19.10054264 7.11067633 3.37111264 17.44445812 7.01823710 5.99711930 17.26091180 7.78027790 2.03423948 17.31704302 4.26538569 4.19671043 17.18768869 9.61002679 1.07358636 16.73864732 6.33431496 3.34961481 20.06781379 7.14208509 4.24576293 16.71074645 4.89223860 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2350 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2096397E+04 (-0.1161091E+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 = 24072.77263500 -Hartree energ DENC = -38247.59711954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20861305 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00499151 eigenvalues EBANDS = -539.07898910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.39748382 eV energy without entropy = 2096.39249231 energy(sigma->0) = 2096.39581998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2237147E+04 (-0.2145858E+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 = 24072.77263500 -Hartree energ DENC = -38247.59711954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20861305 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02028682 eigenvalues EBANDS = -2776.24146731 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.74969908 eV energy without entropy = -140.76998590 energy(sigma->0) = -140.75646136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3255128E+03 (-0.3220486E+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 = 24072.77263500 -Hartree energ DENC = -38247.59711954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20861305 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01492225 eigenvalues EBANDS = -3101.71910392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.26254476 eV energy without entropy = -466.24762252 energy(sigma->0) = -466.25757068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1291443E+02 (-0.1286125E+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 = 24072.77263500 -Hartree energ DENC = -38247.59711954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20861305 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01639187 eigenvalues EBANDS = -3114.63205980 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.17697026 eV energy without entropy = -479.16057839 energy(sigma->0) = -479.17150630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4857504E+00 (-0.4854958E+00) number of electron 325.9999824 magnetization augmentation part 12.2023996 magnetization Broyden mixing: rms(total) = 0.42689E+01 rms(broyden)= 0.42655E+01 rms(prec ) = 0.44519E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38247.59711954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20861305 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01642022 eigenvalues EBANDS = -3115.11778184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.66272065 eV energy without entropy = -479.64630043 energy(sigma->0) = -479.65724724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3257117E+02 (-0.1426735E+02) number of electron 325.9999843 magnetization augmentation part 9.4547206 magnetization Broyden mixing: rms(total) = 0.27143E+01 rms(broyden)= 0.27124E+01 rms(prec ) = 0.27758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 0.9075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38652.85080863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42890948 PAW double counting = 19892.57131070 -19223.57935691 entropy T*S EENTRO = 0.01392469 eigenvalues EBANDS = -2697.33004395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.09155541 eV energy without entropy = -447.10548010 energy(sigma->0) = -447.09619698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2038795E+01 (-0.7674273E+01) number of electron 325.9999858 magnetization augmentation part 9.1008188 magnetization Broyden mixing: rms(total) = 0.13677E+01 rms(broyden)= 0.13658E+01 rms(prec ) = 0.14345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9927 1.1931 0.7923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38709.32117997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.47005957 PAW double counting = 26865.23593581 -26196.30172552 entropy T*S EENTRO = -0.01555319 eigenvalues EBANDS = -2646.85239612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.13035022 eV energy without entropy = -449.11479703 energy(sigma->0) = -449.12516582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2918735E+01 (-0.8087867E+00) number of electron 325.9999849 magnetization augmentation part 9.0993673 magnetization Broyden mixing: rms(total) = 0.82867E+00 rms(broyden)= 0.82715E+00 rms(prec ) = 0.87495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 1.4891 1.1430 0.5489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38716.97302619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.99145659 PAW double counting = 30786.39954059 -30117.03271853 entropy T*S EENTRO = -0.02804427 eigenvalues EBANDS = -2639.22333273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.21161534 eV energy without entropy = -446.18357107 energy(sigma->0) = -446.20226725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5498192E+00 (-0.1277905E+01) number of electron 325.9999854 magnetization augmentation part 9.4063047 magnetization Broyden mixing: rms(total) = 0.46692E+00 rms(broyden)= 0.46431E+00 rms(prec ) = 0.54203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1436 2.1758 0.9662 0.9662 0.4661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38737.13644878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.78396251 PAW double counting = 33211.05798786 -32541.57402750 entropy T*S EENTRO = -0.00794364 eigenvalues EBANDS = -2621.53947425 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.76143459 eV energy without entropy = -446.75349095 energy(sigma->0) = -446.75878671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.7098138E+00 (-0.5709943E-01) number of electron 325.9999849 magnetization augmentation part 9.1842941 magnetization Broyden mixing: rms(total) = 0.39861E+00 rms(broyden)= 0.39618E+00 rms(prec ) = 0.44265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 2.2385 1.0935 1.0935 0.8228 0.4023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38762.58537806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46283449 PAW double counting = 34909.97634706 -34240.74212800 entropy T*S EENTRO = -0.04228056 eigenvalues EBANDS = -2597.77552491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05162077 eV energy without entropy = -446.00934021 energy(sigma->0) = -446.03752725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1642701E+00 (-0.3535303E+00) number of electron 325.9999856 magnetization augmentation part 9.3155520 magnetization Broyden mixing: rms(total) = 0.41414E+00 rms(broyden)= 0.41141E+00 rms(prec ) = 0.48188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1083 2.3231 1.4898 0.9470 0.9470 0.5933 0.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38768.52219913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87486666 PAW double counting = 34936.33473823 -34267.04667232 entropy T*S EENTRO = 0.01080144 eigenvalues EBANDS = -2592.52193493 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.21589084 eV energy without entropy = -446.22669228 energy(sigma->0) = -446.21949132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2181707E+00 (-0.9073131E-01) number of electron 325.9999851 magnetization augmentation part 9.1524580 magnetization Broyden mixing: rms(total) = 0.23284E+00 rms(broyden)= 0.22981E+00 rms(prec ) = 0.26042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 2.4141 2.4141 0.9976 0.9976 0.9518 0.5434 0.3253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38767.11643698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09260546 PAW double counting = 34962.51407672 -34293.17371918 entropy T*S EENTRO = -0.06335684 eigenvalues EBANDS = -2593.90539851 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99772011 eV energy without entropy = -445.93436328 energy(sigma->0) = -445.97660117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1750592E-01 (-0.8014642E-01) number of electron 325.9999854 magnetization augmentation part 9.2957631 magnetization Broyden mixing: rms(total) = 0.24918E+00 rms(broyden)= 0.24771E+00 rms(prec ) = 0.29007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1628 2.4299 2.4299 0.9492 0.9492 0.8597 0.8597 0.5088 0.3156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38763.42915983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82773931 PAW double counting = 34640.46449353 -33970.95144062 entropy T*S EENTRO = -0.04724001 eigenvalues EBANDS = -2597.53412763 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01522604 eV energy without entropy = -445.96798602 energy(sigma->0) = -445.99947937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.3866720E-01 (-0.2981546E-01) number of electron 325.9999852 magnetization augmentation part 9.2224590 magnetization Broyden mixing: rms(total) = 0.61757E-01 rms(broyden)= 0.59083E-01 rms(prec ) = 0.67374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1663 2.3862 2.3862 1.4574 0.9569 0.9569 0.7798 0.7798 0.4818 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38763.15387348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93968170 PAW double counting = 34637.29914265 -33967.79748479 entropy T*S EENTRO = -0.07829751 eigenvalues EBANDS = -2597.84023662 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97655884 eV energy without entropy = -445.89826133 energy(sigma->0) = -445.95045967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4005397E-02 (-0.9786701E-03) number of electron 325.9999852 magnetization augmentation part 9.2260565 magnetization Broyden mixing: rms(total) = 0.15695E-01 rms(broyden)= 0.15688E-01 rms(prec ) = 0.19345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 2.8765 2.4481 1.3920 0.9432 0.9432 0.8896 0.8896 0.7505 0.4864 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38764.21251791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03129091 PAW double counting = 34650.24525660 -33980.75450625 entropy T*S EENTRO = -0.07949681 eigenvalues EBANDS = -2596.86509997 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98056423 eV energy without entropy = -445.90106742 energy(sigma->0) = -445.95406530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1775259E-02 (-0.2429241E-03) number of electron 325.9999852 magnetization augmentation part 9.2286209 magnetization Broyden mixing: rms(total) = 0.93452E-02 rms(broyden)= 0.93416E-02 rms(prec ) = 0.12418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2205 2.9778 2.4410 1.9216 0.9095 0.9095 1.0020 1.0020 0.7335 0.7335 0.4837 0.3117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38763.34961266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01817997 PAW double counting = 34594.90628213 -33925.38924793 entropy T*S EENTRO = -0.07960822 eigenvalues EBANDS = -2597.74284198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98233949 eV energy without entropy = -445.90273128 energy(sigma->0) = -445.95580342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.3763078E-02 (-0.1075411E-02) number of electron 325.9999853 magnetization augmentation part 9.2440451 magnetization Broyden mixing: rms(total) = 0.53043E-01 rms(broyden)= 0.52860E-01 rms(prec ) = 0.61862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2402 3.3463 2.2731 2.2731 0.9262 0.9262 0.9891 0.9891 0.9139 0.7256 0.7256 0.4826 0.3117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38763.33194113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02834239 PAW double counting = 34586.39363830 -33916.88393968 entropy T*S EENTRO = -0.07743729 eigenvalues EBANDS = -2597.76927437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98610257 eV energy without entropy = -445.90866528 energy(sigma->0) = -445.96029014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.1305253E-02 (-0.2702452E-02) number of electron 325.9999852 magnetization augmentation part 9.2167033 magnetization Broyden mixing: rms(total) = 0.46405E-01 rms(broyden)= 0.45935E-01 rms(prec ) = 0.53120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 3.4711 2.4503 2.4503 1.4343 0.9210 0.9210 0.9960 0.9960 0.7360 0.7360 0.3116 0.5016 0.4570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38763.01088273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05459077 PAW double counting = 34598.13195563 -33928.62888871 entropy T*S EENTRO = -0.07931088 eigenvalues EBANDS = -2598.10938111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98740782 eV energy without entropy = -445.90809695 energy(sigma->0) = -445.96097087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1595330E-02 (-0.9955301E-04) number of electron 325.9999852 magnetization augmentation part 9.2217107 magnetization Broyden mixing: rms(total) = 0.28864E-01 rms(broyden)= 0.28864E-01 rms(prec ) = 0.33275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 3.4534 2.5618 2.5618 1.7938 0.8980 0.8980 0.9532 0.9532 0.7505 0.7505 0.3116 0.4823 0.5849 0.5849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38762.55463870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03912171 PAW double counting = 34597.19676426 -33927.69197527 entropy T*S EENTRO = -0.07930344 eigenvalues EBANDS = -2598.55348093 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98900315 eV energy without entropy = -445.90969972 energy(sigma->0) = -445.96256867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.7010213E-03 (-0.4945856E-04) number of electron 325.9999852 magnetization augmentation part 9.2274589 magnetization Broyden mixing: rms(total) = 0.12104E-01 rms(broyden)= 0.12045E-01 rms(prec ) = 0.13951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 3.9645 2.7686 2.4441 1.7468 0.9285 0.9285 0.9309 0.9309 0.8370 0.8370 0.3116 0.6856 0.6856 0.4723 0.5085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38762.31131699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02849776 PAW double counting = 34594.07891871 -33924.57213957 entropy T*S EENTRO = -0.07943698 eigenvalues EBANDS = -2598.78873632 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98970418 eV energy without entropy = -445.91026720 energy(sigma->0) = -445.96322518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8603223E-03 (-0.5004701E-04) number of electron 325.9999852 magnetization augmentation part 9.2315532 magnetization Broyden mixing: rms(total) = 0.58430E-02 rms(broyden)= 0.56511E-02 rms(prec ) = 0.65702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 4.8567 2.9595 2.4079 1.7610 0.9234 0.9234 1.0604 1.0604 1.0580 0.7506 0.7506 0.7408 0.7408 0.3116 0.5142 0.4740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38762.22871291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02855458 PAW double counting = 34594.16536164 -33924.65846030 entropy T*S EENTRO = -0.07935105 eigenvalues EBANDS = -2598.87246567 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99056450 eV energy without entropy = -445.91121345 energy(sigma->0) = -445.96411415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.6894054E-03 (-0.2113324E-04) number of electron 325.9999852 magnetization augmentation part 9.2338313 magnetization Broyden mixing: rms(total) = 0.13297E-01 rms(broyden)= 0.13270E-01 rms(prec ) = 0.15277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 5.3948 2.9166 2.2912 1.8044 1.6724 0.9281 0.9281 0.9014 0.9014 0.9540 0.9540 0.3116 0.7056 0.7056 0.6713 0.4761 0.5197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38762.11329080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02638791 PAW double counting = 34596.34922085 -33926.84157000 entropy T*S EENTRO = -0.07925006 eigenvalues EBANDS = -2598.98726101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99125390 eV energy without entropy = -445.91200385 energy(sigma->0) = -445.96483722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1157627E-03 (-0.1397777E-04) number of electron 325.9999852 magnetization augmentation part 9.2319504 magnetization Broyden mixing: rms(total) = 0.56051E-02 rms(broyden)= 0.55909E-02 rms(prec ) = 0.64211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 5.8875 2.9729 2.4716 1.9414 1.6232 1.0990 1.0990 0.8675 0.8675 0.9064 0.9064 0.8611 0.7923 0.7923 0.3116 0.6956 0.4755 0.5164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38762.05452116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02687887 PAW double counting = 34596.45949514 -33926.95287585 entropy T*S EENTRO = -0.07938021 eigenvalues EBANDS = -2599.04547566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99136967 eV energy without entropy = -445.91198946 energy(sigma->0) = -445.96490960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2018039E-03 (-0.1033560E-04) number of electron 325.9999852 magnetization augmentation part 9.2303619 magnetization Broyden mixing: rms(total) = 0.13646E-02 rms(broyden)= 0.12586E-02 rms(prec ) = 0.13931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 6.6236 2.7341 2.6175 2.6175 1.4809 1.0245 1.0245 0.9841 0.9841 0.8627 0.8627 0.9268 0.9268 0.3116 0.7456 0.7456 0.7152 0.4755 0.5172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38762.01954006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02813993 PAW double counting = 34599.00119040 -33929.49563796 entropy T*S EENTRO = -0.07942455 eigenvalues EBANDS = -2599.08080843 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99157147 eV energy without entropy = -445.91214692 energy(sigma->0) = -445.96509662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.1125694E-03 (-0.2409084E-05) number of electron 325.9999852 magnetization augmentation part 9.2294093 magnetization Broyden mixing: rms(total) = 0.41273E-02 rms(broyden)= 0.41120E-02 rms(prec ) = 0.47649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 7.0668 3.1768 2.5328 2.5328 1.0800 1.0800 1.3231 1.0563 1.0563 1.0649 0.9073 0.9073 0.8270 0.8270 0.3116 0.7539 0.7539 0.6881 0.4756 0.5181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38761.99486628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02881742 PAW double counting = 34598.55258367 -33929.04641818 entropy T*S EENTRO = -0.07946316 eigenvalues EBANDS = -2599.10684672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99168404 eV energy without entropy = -445.91222088 energy(sigma->0) = -445.96519632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4416041E-04 (-0.2131199E-05) number of electron 325.9999852 magnetization augmentation part 9.2301861 magnetization Broyden mixing: rms(total) = 0.65650E-03 rms(broyden)= 0.62520E-03 rms(prec ) = 0.72413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 7.1298 3.2403 2.4907 2.4907 1.0949 1.0949 1.3114 1.2575 1.2575 0.9728 0.9728 0.8841 0.8841 0.3116 0.9041 0.7473 0.7473 0.7115 0.7115 0.4756 0.5180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38761.99647813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02890163 PAW double counting = 34599.07945497 -33929.57336352 entropy T*S EENTRO = -0.07942742 eigenvalues EBANDS = -2599.10532494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99172820 eV energy without entropy = -445.91230078 energy(sigma->0) = -445.96525239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2994890E-04 (-0.3838981E-06) number of electron 325.9999852 magnetization augmentation part 9.2301996 magnetization Broyden mixing: rms(total) = 0.34928E-03 rms(broyden)= 0.34483E-03 rms(prec ) = 0.41631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 7.5419 3.3770 2.6824 2.6824 1.8562 1.6381 1.1552 1.1552 1.0470 1.0470 0.8864 0.8864 0.9661 0.9661 0.3116 0.7595 0.7595 0.7993 0.7244 0.7244 0.4756 0.5180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38761.99712497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02944006 PAW double counting = 34598.85949133 -33929.35375711 entropy T*S EENTRO = -0.07943119 eigenvalues EBANDS = -2599.10488549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99175815 eV energy without entropy = -445.91232696 energy(sigma->0) = -445.96528109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3740689E-04 (-0.3067384E-06) number of electron 325.9999852 magnetization augmentation part 9.2303640 magnetization Broyden mixing: rms(total) = 0.51053E-03 rms(broyden)= 0.50555E-03 rms(prec ) = 0.58201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 7.6314 4.0736 2.7874 2.3897 2.3897 1.3953 1.1344 1.1344 1.1654 1.1654 0.9412 0.9412 0.8926 0.8926 0.3116 0.9116 0.7542 0.7542 0.8366 0.7320 0.7320 0.4756 0.5181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38761.98370453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02917671 PAW double counting = 34598.17854671 -33928.67298930 entropy T*S EENTRO = -0.07941798 eigenvalues EBANDS = -2599.11791638 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99179556 eV energy without entropy = -445.91237758 energy(sigma->0) = -445.96532290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1051980E-04 (-0.1756972E-06) number of electron 325.9999852 magnetization augmentation part 9.2301353 magnetization Broyden mixing: rms(total) = 0.50037E-03 rms(broyden)= 0.49671E-03 rms(prec ) = 0.57598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 7.7173 4.1471 2.6099 2.5949 2.5949 1.1476 1.1476 1.3082 1.3082 1.1773 1.1773 0.9946 0.9946 0.8739 0.8739 0.3116 0.7561 0.7561 0.8338 0.8338 0.7085 0.7085 0.5181 0.4756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38761.96977765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02892020 PAW double counting = 34598.26242308 -33928.75671273 entropy T*S EENTRO = -0.07943087 eigenvalues EBANDS = -2599.13173730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99180607 eV energy without entropy = -445.91237521 energy(sigma->0) = -445.96532912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4798330E-05 (-0.4562069E-07) number of electron 325.9999852 magnetization augmentation part 9.2301353 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24072.77263500 -Hartree energ DENC = -38761.96032111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02860059 PAW double counting = 34598.04224043 -33928.53626167 entropy T*S EENTRO = -0.07942882 eigenvalues EBANDS = -2599.14114950 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99181087 eV energy without entropy = -445.91238206 energy(sigma->0) = -445.96533460 -------------------------------------------------------------------------------------------------------- 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 -89.9435 2 -89.9461 3 -89.9371 4 -89.9303 5 -90.0798 6 -90.1053 7 -89.8207 8 -90.2848 9 -89.8149 10 -90.2767 11 -89.7494 12 -89.9040 13 -89.9432 14 -89.9316 15 -90.0226 16 -90.2466 17 -90.1788 18 -89.9271 19 -90.2712 20 -89.9802 21 -90.2861 22 -89.9393 23 -89.9521 24 -89.9412 25 -89.9188 26 -90.0105 27 -90.1653 28 -89.8125 29 -90.2865 30 -89.8395 31 -90.2793 32 -89.9068 33 -89.9492 34 -89.9180 35 -89.9943 36 -90.2100 37 -90.3152 38 -89.9192 39 -90.2684 40 -89.9844 41 -90.2832 42 -90.0222 43 -76.0768 44 -76.8619 45 -77.0567 46 -77.0570 47 -76.8144 48 -76.2358 49 -77.0569 50 -77.0646 51 -76.3822 52 -76.8460 53 -77.0481 54 -77.0564 55 -76.8439 56 -76.5350 57 -77.0602 58 -77.0529 59 -40.0340 60 -40.3651 61 -40.3930 62 -39.9460 63 -39.2047 64 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-.606E+01 0.422E-02 0.386E-02 0.225E-02 0.945E+01 -.814E+03 -.216E+02 -.836E+01 0.862E+03 0.230E+02 -.108E+01 -.477E+02 -.136E+01 0.681E-04 -.480E-02 -.198E-03 -.237E+03 -.702E+03 0.230E+03 0.270E+03 0.705E+03 -.246E+03 -.328E+02 -.323E+01 0.153E+02 -.159E-02 0.410E-02 0.628E-02 ----------------------------------------------------------------------------------------------- -.749E+02 0.730E+02 0.350E+02 -.568E-13 0.568E-12 0.000E+00 0.749E+02 -.730E+02 -.350E+02 -.535E-03 0.485E-01 0.544E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51134 7.79723 0.67893 0.000308 0.013867 0.004219 6.51508 9.75607 4.81734 -0.003699 0.014032 -0.001847 0.76350 7.79016 2.08904 0.000949 0.011557 0.000409 0.76674 9.71474 3.44831 -0.014163 -0.002963 0.005823 6.60163 13.73773 4.76124 -0.030932 -0.009754 0.001652 0.80196 13.62452 3.30259 0.070417 0.010276 0.016676 6.50933 11.62106 0.71254 -0.009253 0.003371 0.000189 6.48221 5.82252 4.79350 -0.001916 -0.007273 -0.005885 0.76692 11.61741 2.09292 -0.002867 -0.024687 -0.036985 0.73323 5.80316 3.39966 0.003748 -0.000550 0.002822 2.71110 16.69945 5.60390 -0.054081 0.008119 0.055217 6.51439 7.80364 6.12508 0.000866 0.001743 0.002855 6.51448 9.73616 10.16968 0.003057 0.008721 -0.010378 0.76711 7.84030 7.52633 -0.003768 -0.008478 -0.008547 0.77262 9.83385 8.80300 -0.001853 -0.005538 0.009917 6.52795 13.61925 10.30892 0.027621 0.018608 -0.011961 0.79213 13.76778 8.89608 0.007499 -0.088352 0.010678 6.52271 11.75900 6.07764 0.006963 -0.013029 -0.005005 6.48335 5.80525 10.21524 0.001407 -0.002246 -0.001985 0.77706 11.82647 7.48508 -0.009438 0.006174 0.009294 0.73805 5.83626 8.83139 -0.000943 0.002258 -0.000021 2.67820 7.79692 0.67943 0.005105 0.000545 0.008274 2.68225 9.76327 4.81660 0.007945 -0.028022 -0.043862 4.59426 7.80147 2.08807 0.004373 0.010648 -0.000918 4.59918 9.72517 3.45196 0.020752 0.008581 -0.011759 2.71238 13.70969 4.71483 0.018801 -0.005624 0.020828 4.67149 13.70457 3.36106 -0.059369 0.050584 0.024188 2.70683 11.61694 0.74123 0.020563 -0.019532 0.017228 2.64826 5.82160 4.79168 0.002687 -0.008817 -0.010761 4.62293 11.66231 2.14121 -0.000373 0.004527 0.006754 4.56555 5.81365 3.40164 0.003581 0.006181 -0.002016 2.67594 7.80713 6.11651 0.001122 -0.032250 0.024293 2.68655 9.74086 10.18186 0.006843 0.003211 -0.012250 4.59192 7.81832 7.51605 0.008260 0.009027 0.001050 4.59701 9.79762 8.80256 0.012466 -0.004261 0.006305 2.70935 13.59934 10.33510 -0.008569 0.006017 0.016901 4.60001 13.71664 8.87910 -0.014794 0.063848 -0.025203 2.69240 11.75917 6.07516 0.005508 0.025895 0.003106 2.65321 5.80493 10.21707 0.003281 -0.009499 -0.004336 4.60434 11.78019 7.48930 0.019406 -0.004278 -0.004837 4.56714 5.82356 8.82797 0.001165 -0.000027 0.002088 4.50049 16.79255 8.08729 -0.045699 0.028929 -0.056002 2.60925 14.99746 5.68745 -0.020061 -0.041129 -0.082966 0.86458 14.93239 2.25771 -0.015661 0.004574 -0.000426 2.56628 4.51657 5.85745 -0.003373 0.008277 0.002363 0.64849 4.49315 2.34009 0.001352 0.004699 0.006084 2.78923 14.92237 0.51039 0.001790 0.010103 0.010054 0.84968 15.30678 8.44763 -0.014997 0.183115 -0.207719 2.56608 4.50054 0.44538 -0.001129 -0.001597 -0.001408 0.65106 4.55566 7.73714 0.000097 0.007101 0.004335 6.70910 14.95883 5.84111 -0.001124 -0.011398 0.010188 4.73112 14.97252 2.26988 -0.005694 -0.014896 0.002580 6.39616 4.51878 5.86070 0.000338 0.001228 -0.003533 4.48298 4.50583 2.33910 0.000350 0.002332 0.006803 6.59916 14.94412 0.48420 0.002279 0.007317 -0.008155 4.53792 15.12551 8.07205 0.037916 0.018873 0.015306 6.39775 4.50026 0.44313 0.001609 0.002119 -0.005963 4.48205 4.53598 7.74192 -0.000160 0.004163 0.004822 0.09290 15.04840 1.61509 0.000860 0.012403 -0.013364 7.15578 4.43793 6.51358 0.003444 -0.003729 0.002749 1.40707 4.40266 1.68864 0.003732 -0.000086 -0.000248 2.01879 15.04956 1.15703 -0.013818 0.000848 0.005621 0.87130 15.84413 7.59085 0.089923 -0.054009 0.082368 7.15654 4.40688 1.09404 0.002132 -0.001710 0.001312 1.41395 4.45739 7.09012 0.004181 0.003658 -0.001825 7.26143 15.77054 5.73355 0.000613 0.009136 0.035644 3.94317 15.08617 1.64761 0.023021 -0.005469 -0.005791 3.32596 4.42655 6.50837 0.004634 0.006656 0.003079 5.24160 4.41497 1.68751 0.001298 -0.003012 0.000092 5.83699 15.06330 1.14729 0.006196 -0.005912 0.008590 3.32479 4.41075 1.09688 0.003445 -0.002381 0.002422 5.24301 4.44479 7.09154 0.004521 -0.001049 0.000923 3.32520 19.10054 7.11068 -0.040898 -0.288324 -0.056058 3.37111 17.44446 7.01824 0.051213 -0.008855 0.026034 5.99712 17.26091 7.78028 -0.109564 -0.011656 0.038948 2.03424 17.31704 4.26539 0.029993 0.006347 0.122293 4.19671 17.18769 9.61003 0.009977 -0.001381 -0.098503 1.07359 16.73865 6.33431 0.014803 -0.064919 0.066772 3.34961 20.06781 7.14209 0.001001 0.387962 0.049695 4.24576 16.71075 4.89224 -0.077216 -0.200937 -0.019325 ----------------------------------------------------------------------------------- total drift: 0.028870 -0.014800 0.046839 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9918108733 eV energy without entropy= -445.9123820553 energy(sigma->0) = -445.96533460 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.714 3 0.725 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.706 0.919 0.173 1.798 6 0.714 0.919 0.154 1.787 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.940 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.596 0.888 0.452 1.936 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.917 0.060 1.700 16 0.719 0.903 0.153 1.775 17 0.709 0.908 0.187 1.804 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.062 1.715 24 0.725 0.923 0.057 1.705 25 0.723 0.933 0.062 1.719 26 0.706 0.923 0.183 1.813 27 0.715 0.903 0.152 1.769 28 0.727 0.940 0.059 1.726 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.706 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 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 1.707 36 0.719 0.907 0.154 1.780 37 0.707 0.904 0.176 1.787 38 0.727 0.921 0.056 1.704 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.914 0.149 1.769 42 0.629 0.946 0.476 2.051 43 1.244 2.951 0.006 4.202 44 1.247 2.938 0.009 4.194 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 2.952 0.008 4.201 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.199 52 1.247 2.940 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.964 0.005 4.207 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.130 0.006 0.000 0.136 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.134 0.007 0.001 0.142 74 1.008 2.074 0.006 3.088 75 1.475 3.747 0.006 5.227 76 1.473 3.750 0.005 5.228 77 1.474 3.748 0.006 5.228 78 1.471 3.739 0.003 5.213 79 1.471 3.747 0.007 5.225 80 1.475 3.731 0.004 5.210 -------------------------------------------------- tot 61.81 110.32 5.03 177.16 total amount of memory used by VASP MPI-rank0 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 789.508 User time (sec): 787.560 System time (sec): 1.948 Elapsed time (sec): 789.594 Maximum memory used (kb): 1583456. Average memory used (kb): N/A Minor page faults: 175310 Major page faults: 0 Voluntary context switches: 8376