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 10:25:22 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 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.857 0.541 0.436- 51 1.67 6 2.35 27 2.36 18 2.38 6 0.103 0.537 0.307- 44 1.69 26 2.35 5 2.35 9 2.35 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.37 3 2.38 11 0.337 0.657 0.523- 78 1.59 76 1.61 43 1.64 74 1.72 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.949- 55 1.69 17 2.33 7 2.35 37 2.37 17 0.100 0.538 0.826- 48 1.73 16 2.33 36 2.35 20 2.36 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.692- 17 2.36 18 2.37 38 2.38 15 2.38 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37 27 0.606 0.540 0.311- 52 1.69 26 2.35 5 2.36 30 2.37 28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.351 0.537 0.951- 47 1.68 28 2.35 17 2.35 37 2.36 37 0.599 0.540 0.823- 56 1.67 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 38 2.37 35 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.603 0.660 0.743- 75 1.58 77 1.59 56 1.62 74 1.74 43 0.345 0.592 0.524- 11 1.64 26 1.68 44 0.112 0.590 0.211- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.118 0.601 0.762- 63 0.95 17 1.73 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.857 0.594 0.530- 66 0.98 5 1.67 52 0.616 0.590 0.209- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.592 0.596 0.742- 42 1.62 37 1.67 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.056 0.627 0.719- 48 0.95 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.947 0.621 0.527- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.444 0.746 0.648- 79 1.02 74 0.464 0.687 0.633- 11 1.72 42 1.74 75 0.800 0.677 0.721- 42 1.58 76 0.337 0.681 0.386- 11 1.61 77 0.550 0.681 0.876- 42 1.59 78 0.140 0.667 0.563- 11 1.59 79 0.431 0.785 0.664- 73 1.02 80 0.566 0.728 0.511- 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) 0.848670340 0.307355780 0.062929460 0.849174120 0.385216050 0.444487840 0.098555980 0.307198880 0.192717120 0.098844510 0.383284650 0.317787550 0.857290080 0.541453430 0.436211720 0.103024590 0.537372630 0.306764340 0.847813400 0.458637680 0.066000130 0.845028680 0.229471200 0.442066910 0.099196950 0.458394150 0.192409850 0.094923330 0.228742850 0.313989590 0.336608290 0.656705810 0.523464110 0.848967250 0.307848380 0.564705460 0.849252060 0.383945940 0.938993840 0.098764130 0.308563190 0.693992810 0.099834180 0.386875370 0.812577740 0.851093090 0.537017840 0.949426800 0.099576390 0.538388140 0.826076820 0.850674350 0.464117030 0.561577450 0.845054870 0.228704970 0.942606190 0.099935990 0.465190480 0.691502580 0.095142290 0.229706310 0.815004070 0.348616120 0.307353610 0.063032410 0.349442400 0.384725450 0.443830670 0.598709850 0.307452680 0.192635310 0.599631470 0.383597620 0.317766830 0.352335490 0.538668310 0.432898230 0.606116400 0.539754050 0.310701410 0.351690350 0.458456960 0.067402110 0.344933950 0.229206210 0.441933830 0.600782770 0.459886610 0.196661900 0.595017580 0.228952840 0.314010150 0.348417160 0.307541820 0.564649150 0.350039110 0.384007240 0.939397090 0.598663120 0.308094680 0.693314540 0.599585160 0.386063730 0.812239080 0.350679650 0.536738600 0.951220570 0.598867110 0.540013130 0.822649740 0.350370730 0.463111410 0.562298070 0.345066230 0.228707150 0.942721560 0.600593340 0.464374260 0.691387850 0.595000400 0.229461600 0.814925140 0.603485010 0.659936560 0.743404740 0.344963150 0.592160310 0.524328270 0.112473470 0.589633450 0.210738190 0.334052080 0.177896180 0.540923520 0.083839940 0.177090040 0.215993270 0.362338630 0.589187020 0.046473120 0.118428790 0.600622320 0.762200750 0.333984670 0.177193590 0.041080760 0.084190980 0.178998180 0.714401510 0.857258240 0.593813520 0.529627650 0.615710110 0.590171560 0.209458950 0.833918210 0.178250150 0.541289950 0.584175710 0.177328590 0.215883810 0.862168250 0.589739400 0.044051240 0.592487520 0.595990250 0.742060780 0.834104310 0.177203010 0.040991610 0.583987060 0.178640620 0.714643750 0.012380060 0.593743230 0.150550740 0.933134220 0.174938530 0.601478980 0.182825570 0.173534850 0.155850560 0.262237670 0.593666340 0.106530310 0.055969960 0.627250340 0.718529520 0.933017370 0.173674450 0.101226540 0.183594910 0.175357580 0.654479680 0.947231100 0.621344700 0.527075560 0.513746440 0.594273320 0.150543950 0.433105660 0.174542260 0.601194650 0.683110550 0.173759490 0.155683370 0.762774060 0.593692490 0.105054640 0.433005520 0.173677740 0.101209490 0.683309840 0.175192560 0.654570650 0.444422450 0.746009320 0.647660960 0.464498980 0.686934560 0.633267530 0.799983030 0.676648240 0.720910610 0.337234500 0.680709480 0.385774760 0.549983920 0.680707230 0.876142660 0.139757550 0.666797520 0.563458010 0.431241430 0.785486330 0.663987620 0.565928500 0.728280310 0.510550640 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) 0.84867034 0.30735578 0.06292946 0.84917412 0.38521605 0.44448784 0.09855598 0.30719888 0.19271712 0.09884451 0.38328465 0.31778755 0.85729008 0.54145343 0.43621172 0.10302459 0.53737263 0.30676434 0.84781340 0.45863768 0.06600013 0.84502868 0.22947120 0.44206691 0.09919695 0.45839415 0.19240985 0.09492333 0.22874285 0.31398959 0.33660829 0.65670581 0.52346411 0.84896725 0.30784838 0.56470546 0.84925206 0.38394594 0.93899384 0.09876413 0.30856319 0.69399281 0.09983418 0.38687537 0.81257774 0.85109309 0.53701784 0.94942680 0.09957639 0.53838814 0.82607682 0.85067435 0.46411703 0.56157745 0.84505487 0.22870497 0.94260619 0.09993599 0.46519048 0.69150258 0.09514229 0.22970631 0.81500407 0.34861612 0.30735361 0.06303241 0.34944240 0.38472545 0.44383067 0.59870985 0.30745268 0.19263531 0.59963147 0.38359762 0.31776683 0.35233549 0.53866831 0.43289823 0.60611640 0.53975405 0.31070141 0.35169035 0.45845696 0.06740211 0.34493395 0.22920621 0.44193383 0.60078277 0.45988661 0.19666190 0.59501758 0.22895284 0.31401015 0.34841716 0.30754182 0.56464915 0.35003911 0.38400724 0.93939709 0.59866312 0.30809468 0.69331454 0.59958516 0.38606373 0.81223908 0.35067965 0.53673860 0.95122057 0.59886711 0.54001313 0.82264974 0.35037073 0.46311141 0.56229807 0.34506623 0.22870715 0.94272156 0.60059334 0.46437426 0.69138785 0.59500040 0.22946160 0.81492514 0.60348501 0.65993656 0.74340474 0.34496315 0.59216031 0.52432827 0.11247347 0.58963345 0.21073819 0.33405208 0.17789618 0.54092352 0.08383994 0.17709004 0.21599327 0.36233863 0.58918702 0.04647312 0.11842879 0.60062232 0.76220075 0.33398467 0.17719359 0.04108076 0.08419098 0.17899818 0.71440151 0.85725824 0.59381352 0.52962765 0.61571011 0.59017156 0.20945895 0.83391821 0.17825015 0.54128995 0.58417571 0.17732859 0.21588381 0.86216825 0.58973940 0.04405124 0.59248752 0.59599025 0.74206078 0.83410431 0.17720301 0.04099161 0.58398706 0.17864062 0.71464375 0.01238006 0.59374323 0.15055074 0.93313422 0.17493853 0.60147898 0.18282557 0.17353485 0.15585056 0.26223767 0.59366634 0.10653031 0.05596996 0.62725034 0.71852952 0.93301737 0.17367445 0.10122654 0.18359491 0.17535758 0.65447968 0.94723110 0.62134470 0.52707556 0.51374644 0.59427332 0.15054395 0.43310566 0.17454226 0.60119465 0.68311055 0.17375949 0.15568337 0.76277406 0.59369249 0.10505464 0.43300552 0.17367774 0.10120949 0.68330984 0.17519256 0.65457065 0.44442245 0.74600932 0.64766096 0.46449898 0.68693456 0.63326753 0.79998303 0.67664824 0.72091061 0.33723450 0.68070948 0.38577476 0.54998392 0.68070723 0.87614266 0.13975755 0.66679752 0.56345801 0.43124143 0.78548633 0.66398762 0.56592850 0.72828031 0.51055064 position of ions in cartesian coordinates (Angst): 6.50344568 7.78415396 0.68198292 6.50730620 9.75605873 4.81703029 0.75524433 7.78018027 2.08852554 0.75745536 9.70714370 3.44394630 6.56949961 13.71295786 4.72733982 0.78948774 13.60960670 3.32448491 6.49687887 11.61554961 0.71526057 6.47553928 5.81163351 4.79079404 0.76015615 11.60938192 2.08519557 0.72740697 5.79318717 3.40278682 2.57946299 16.63186269 5.67291666 6.50572093 7.79662964 6.11985989 6.50790346 9.72389167 10.17612038 0.75683940 7.81473306 7.52098052 0.76503930 9.79808300 8.80611624 6.52201146 13.60062122 10.28918508 0.76306383 13.63532571 8.95240928 6.51880261 11.75432073 6.08596084 6.47573997 5.79222781 10.21526836 0.76581948 11.78150713 7.49399325 0.72908488 5.81758795 8.83241101 2.67148019 7.78409900 0.68309862 2.67781206 9.74363369 4.80990837 4.58797345 7.78660806 2.08763894 4.59503592 9.71507004 3.44372176 2.69998209 13.64242135 4.69143067 4.64473058 13.66991902 3.36715196 2.69503832 11.61097266 0.73045419 2.64326335 5.80492232 4.78935182 4.60385844 11.64718026 2.13127614 4.55967922 5.79850542 3.40300964 2.66995554 7.78886564 6.11924965 2.68238470 9.72544416 10.18049051 4.58761535 7.80286748 7.51362993 4.59468104 9.77752724 8.80244609 2.68729323 13.59354913 10.30862463 4.58917855 13.67648053 8.91526912 2.68492594 11.72885219 6.09377038 2.64427703 5.79228302 10.21651865 4.60240682 11.76083538 7.49274989 4.55954757 5.81139037 8.83155562 4.62456598 16.71368531 8.05647045 2.64348711 14.99717044 5.68228179 0.86189545 14.93317468 2.28382456 2.55987449 4.50543423 5.86212883 0.64247384 4.48501777 2.34077523 2.77663716 14.92186831 0.50364128 0.90753166 15.21148100 8.26016770 2.55935792 4.48764030 0.44520288 0.64516390 4.53334371 7.74215491 6.56925562 15.03903997 5.73971255 4.71824814 14.94680296 2.26996110 6.39039864 4.51439895 5.86609992 4.47659688 4.49105934 2.33958898 6.60688152 14.93585799 0.47739474 4.54029111 15.09416827 8.04190561 6.39182474 4.48787887 0.44423674 4.47515124 4.52428807 7.74478013 0.09486964 15.03725979 1.63155751 7.15070084 4.43052820 6.51838409 1.40101063 4.39497832 1.68899304 2.00955349 15.03531246 1.15449667 0.42890340 15.88586756 7.78689123 7.14980541 4.39851386 1.09701833 1.40690615 4.44114114 7.09276646 7.25872664 15.73630014 5.71205488 3.93689034 15.05068496 1.63148393 3.31893198 4.42049219 6.51530273 5.23474446 4.40066760 1.68718116 5.84521390 15.03597474 1.13850445 3.31816460 4.39859718 1.09683356 5.23627163 4.43696181 7.09375232 3.40565368 18.89358124 7.01887022 3.55950213 17.39744205 6.86288487 6.13034996 17.13692866 7.81269572 2.58426170 17.23978443 4.18074138 4.21458178 17.23972745 9.49498580 1.07097608 16.88744735 6.10634095 3.30464620 19.89338389 7.19580647 4.33676669 18.44457279 5.53297003 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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 4216 (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) : 0.2092677E+04 (-0.1160869E+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 = 23060.90039798 -Hartree energ DENC = -37243.20376171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90971419 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00994033 eigenvalues EBANDS = -535.02657668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.67706699 eV energy without entropy = 2092.66712667 energy(sigma->0) = 2092.67375355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2229208E+04 (-0.2133401E+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 = 23060.90039798 -Hartree energ DENC = -37243.20376171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90971419 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00365925 eigenvalues EBANDS = -2764.22793319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.53057059 eV energy without entropy = -136.53422984 energy(sigma->0) = -136.53179034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3265531E+03 (-0.3216640E+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 = 23060.90039798 -Hartree energ DENC = -37243.20376171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90971419 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03129705 eigenvalues EBANDS = -3090.74609293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.08368663 eV energy without entropy = -463.05238958 energy(sigma->0) = -463.07325428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1306977E+02 (-0.1302016E+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 = 23060.90039798 -Hartree energ DENC = -37243.20376171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90971419 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03056637 eigenvalues EBANDS = -3103.81659120 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.15345422 eV energy without entropy = -476.12288785 energy(sigma->0) = -476.14326543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4757379E+00 (-0.4755024E+00) number of electron 325.9999722 magnetization augmentation part 12.2625529 magnetization Broyden mixing: rms(total) = 0.42937E+01 rms(broyden)= 0.42904E+01 rms(prec ) = 0.44952E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37243.20376171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90971419 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03067136 eigenvalues EBANDS = -3104.29222414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.62919215 eV energy without entropy = -476.59852079 energy(sigma->0) = -476.61896836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2774721E+02 (-0.1503658E+02) number of electron 325.9999767 magnetization augmentation part 8.6287814 magnetization Broyden mixing: rms(total) = 0.34440E+01 rms(broyden)= 0.34416E+01 rms(prec ) = 0.36879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 0.6626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37645.86862296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.58099085 PAW double counting = 19892.47193814 -19223.73705836 entropy T*S EENTRO = 0.01063448 eigenvalues EBANDS = -2694.12213649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.88198216 eV energy without entropy = -448.89261665 energy(sigma->0) = -448.88552699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2012 total energy-change (2. order) :-0.1664415E+01 (-0.1678447E+02) number of electron 325.9999758 magnetization augmentation part 9.4213477 magnetization Broyden mixing: rms(total) = 0.19336E+01 rms(broyden)= 0.19311E+01 rms(prec ) = 0.20640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8197 1.1817 0.4578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37665.31408168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.00273447 PAW double counting = 24524.84929729 -23854.97584369 entropy T*S EENTRO = -0.01276422 eigenvalues EBANDS = -2677.87801186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.54639751 eV energy without entropy = -450.53363329 energy(sigma->0) = -450.54214277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.5006576E+01 (-0.1028740E+01) number of electron 325.9999755 magnetization augmentation part 9.1715647 magnetization Broyden mixing: rms(total) = 0.11907E+01 rms(broyden)= 0.11885E+01 rms(prec ) = 0.12476E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8909 1.2553 0.9576 0.4598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37708.71444952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22087776 PAW double counting = 29649.72205380 -28980.34515860 entropy T*S EENTRO = 0.02088356 eigenvalues EBANDS = -2633.22630078 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53982158 eV energy without entropy = -445.56070514 energy(sigma->0) = -445.54678277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.5167309E+00 (-0.2523459E+01) number of electron 325.9999758 magnetization augmentation part 9.4078251 magnetization Broyden mixing: rms(total) = 0.86239E+00 rms(broyden)= 0.85989E+00 rms(prec ) = 0.10008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9844 1.9912 0.9228 0.6402 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37725.20523382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.35633043 PAW double counting = 32108.98106698 -31440.07938985 entropy T*S EENTRO = -0.02435633 eigenvalues EBANDS = -2617.83378028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02309068 eV energy without entropy = -444.99873435 energy(sigma->0) = -445.01497190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.7370666E+00 (-0.1427568E+01) number of electron 325.9999752 magnetization augmentation part 8.9940352 magnetization Broyden mixing: rms(total) = 0.10642E+01 rms(broyden)= 0.10584E+01 rms(prec ) = 0.11133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7938 1.9842 0.9242 0.6308 0.3860 0.0440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37742.29972428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50063163 PAW double counting = 34998.36169095 -34329.51631772 entropy T*S EENTRO = 0.01903473 eigenvalues EBANDS = -2604.60774481 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76015732 eV energy without entropy = -445.77919204 energy(sigma->0) = -445.76650222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.4225546E+00 (-0.9645112E-01) number of electron 325.9999753 magnetization augmentation part 8.9776054 magnetization Broyden mixing: rms(total) = 0.98684E+00 rms(broyden)= 0.98670E+00 rms(prec ) = 0.10385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7750 1.8266 0.9032 0.6727 0.3944 0.4266 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37742.62941885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.48751828 PAW double counting = 34955.74013679 -34286.81772068 entropy T*S EENTRO = 0.00464156 eigenvalues EBANDS = -2603.90503198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33760270 eV energy without entropy = -445.34224426 energy(sigma->0) = -445.33914989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) : 0.8215530E+00 (-0.6482705E-01) number of electron 325.9999753 magnetization augmentation part 9.0404598 magnetization Broyden mixing: rms(total) = 0.65157E+00 rms(broyden)= 0.65141E+00 rms(prec ) = 0.68882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9948 1.8516 1.8516 1.1100 0.6248 0.6248 0.5158 0.3850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37741.37991319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14147035 PAW double counting = 34290.27969149 -33621.15221996 entropy T*S EENTRO = 0.01294102 eigenvalues EBANDS = -2604.20029163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51604974 eV energy without entropy = -444.52899076 energy(sigma->0) = -444.52036341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.6534126E+00 (-0.1220107E+01) number of electron 325.9999757 magnetization augmentation part 9.5210318 magnetization Broyden mixing: rms(total) = 0.10871E+01 rms(broyden)= 0.10811E+01 rms(prec ) = 0.12041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 2.2621 1.2169 1.2169 0.5730 0.5730 0.6203 0.4745 0.3457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37749.99953850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79104060 PAW double counting = 33791.44030566 -33121.84618481 entropy T*S EENTRO = 0.00285162 eigenvalues EBANDS = -2597.34020906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16946231 eV energy without entropy = -445.17231393 energy(sigma->0) = -445.17041285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.7690823E+00 (-0.7212727E-01) number of electron 325.9999756 magnetization augmentation part 9.3310296 magnetization Broyden mixing: rms(total) = 0.60026E+00 rms(broyden)= 0.59987E+00 rms(prec ) = 0.64899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 2.2701 1.4147 0.6219 0.6219 0.8621 0.6664 0.6664 0.4030 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37749.22066533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04425419 PAW double counting = 34062.23890227 -33392.72118629 entropy T*S EENTRO = -0.06271294 eigenvalues EBANDS = -2597.46124405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40037996 eV energy without entropy = -444.33766702 energy(sigma->0) = -444.37947565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1645224E+00 (-0.1170865E+00) number of electron 325.9999755 magnetization augmentation part 9.1698861 magnetization Broyden mixing: rms(total) = 0.22072E+00 rms(broyden)= 0.21687E+00 rms(prec ) = 0.23121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 2.3897 1.4774 0.9582 0.7762 0.7762 0.5691 0.5691 0.6036 0.4966 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37747.87487058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16793006 PAW double counting = 34390.28930777 -33720.80827779 entropy T*S EENTRO = -0.02753325 eigenvalues EBANDS = -2598.76468600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23585761 eV energy without entropy = -444.20832436 energy(sigma->0) = -444.22667986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.9691513E-02 (-0.1408632E-01) number of electron 325.9999755 magnetization augmentation part 9.1462780 magnetization Broyden mixing: rms(total) = 0.11734E+00 rms(broyden)= 0.11655E+00 rms(prec ) = 0.12754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 2.4799 1.5589 0.8652 0.8652 0.9369 0.9369 0.5897 0.5897 0.6011 0.4365 0.3624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37747.84421791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27745416 PAW double counting = 34540.54393040 -33871.06561393 entropy T*S EENTRO = -0.02739888 eigenvalues EBANDS = -2598.89259212 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22616609 eV energy without entropy = -444.19876721 energy(sigma->0) = -444.21703313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.6927201E-02 (-0.4157946E-02) number of electron 325.9999755 magnetization augmentation part 9.1581281 magnetization Broyden mixing: rms(total) = 0.67845E-01 rms(broyden)= 0.67767E-01 rms(prec ) = 0.74779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9387 2.5217 1.6993 1.1361 0.8966 0.8966 0.7595 0.7595 0.5943 0.5943 0.5774 0.4645 0.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37747.55943271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32767046 PAW double counting = 34566.61483686 -33897.09539585 entropy T*S EENTRO = -0.02612347 eigenvalues EBANDS = -2599.26306636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21923889 eV energy without entropy = -444.19311543 energy(sigma->0) = -444.21053107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) : 0.2983685E-02 (-0.1465459E-02) number of electron 325.9999755 magnetization augmentation part 9.1700186 magnetization Broyden mixing: rms(total) = 0.42073E-01 rms(broyden)= 0.42018E-01 rms(prec ) = 0.44930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0180 2.6660 1.6641 1.6641 1.0337 1.0337 0.8557 0.8557 0.8678 0.5917 0.5917 0.5943 0.4515 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37747.77820646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36526017 PAW double counting = 34578.24095713 -33908.70888377 entropy T*S EENTRO = -0.02237203 eigenvalues EBANDS = -2599.09528243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21625521 eV energy without entropy = -444.19388318 energy(sigma->0) = -444.20879787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2566965E-02 (-0.9282297E-03) number of electron 325.9999755 magnetization augmentation part 9.1775467 magnetization Broyden mixing: rms(total) = 0.27575E-01 rms(broyden)= 0.27487E-01 rms(prec ) = 0.29724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0437 2.7576 2.2878 0.8696 0.8696 1.2855 1.0986 1.0986 0.8803 0.8803 0.5908 0.5908 0.5855 0.3636 0.4532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37747.79575914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42164889 PAW double counting = 34628.15157995 -33958.60354078 entropy T*S EENTRO = -0.01986211 eigenvalues EBANDS = -2599.15516116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21882217 eV energy without entropy = -444.19896006 energy(sigma->0) = -444.21220147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1930158E-02 (-0.3576501E-03) number of electron 325.9999755 magnetization augmentation part 9.1753841 magnetization Broyden mixing: rms(total) = 0.15500E-01 rms(broyden)= 0.15490E-01 rms(prec ) = 0.17252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 2.7901 2.2586 1.5605 0.8765 0.8765 0.9145 0.9145 0.9030 0.9030 0.5906 0.5906 0.5798 0.4556 0.3637 0.3337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37747.47062012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43695669 PAW double counting = 34661.58819603 -33992.03710685 entropy T*S EENTRO = -0.01995241 eigenvalues EBANDS = -2599.50049786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22075233 eV energy without entropy = -444.20079992 energy(sigma->0) = -444.21410153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.3999978E-03 (-0.6498283E-04) number of electron 325.9999755 magnetization augmentation part 9.1749454 magnetization Broyden mixing: rms(total) = 0.12671E-01 rms(broyden)= 0.12662E-01 rms(prec ) = 0.14134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 2.8505 2.0781 2.0781 0.8780 0.8780 0.8196 0.8196 0.9248 0.9248 0.8566 0.8566 0.5916 0.5916 0.5876 0.4528 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37747.38673667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44257369 PAW double counting = 34670.70199191 -34001.15278582 entropy T*S EENTRO = -0.02021003 eigenvalues EBANDS = -2599.58825759 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22115233 eV energy without entropy = -444.20094230 energy(sigma->0) = -444.21441565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1018450E-02 (-0.3281478E-04) number of electron 325.9999755 magnetization augmentation part 9.1746940 magnetization Broyden mixing: rms(total) = 0.90189E-02 rms(broyden)= 0.90142E-02 rms(prec ) = 0.10652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1005 3.1275 2.3454 2.0844 1.2142 1.2142 1.1973 0.8711 0.8711 0.5909 0.5909 0.8675 0.8675 0.3636 0.4526 0.5895 0.7305 0.7305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37747.42595466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45982170 PAW double counting = 34686.82240028 -34017.27888507 entropy T*S EENTRO = -0.01997921 eigenvalues EBANDS = -2599.56184599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22217078 eV energy without entropy = -444.20219157 energy(sigma->0) = -444.21551104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.2100698E-02 (-0.1094283E-03) number of electron 325.9999755 magnetization augmentation part 9.1721484 magnetization Broyden mixing: rms(total) = 0.58123E-02 rms(broyden)= 0.57978E-02 rms(prec ) = 0.64729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 3.3469 2.5764 1.5941 1.5941 1.4502 0.8635 0.8635 1.0046 1.0046 0.9211 0.9211 0.5910 0.5910 0.7899 0.7899 0.5880 0.3636 0.4527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37746.95425397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46673512 PAW double counting = 34703.13172919 -34033.59200176 entropy T*S EENTRO = -0.02045248 eigenvalues EBANDS = -2600.03829977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22427148 eV energy without entropy = -444.20381900 energy(sigma->0) = -444.21745399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.9217399E-03 (-0.3946816E-04) number of electron 325.9999755 magnetization augmentation part 9.1744569 magnetization Broyden mixing: rms(total) = 0.46408E-02 rms(broyden)= 0.46343E-02 rms(prec ) = 0.51331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 4.0187 2.5141 2.1031 1.5089 1.5089 0.8717 0.8717 1.0086 1.0086 1.0137 1.0137 0.5910 0.5910 0.7962 0.7962 0.8188 0.5882 0.3636 0.4526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37746.56310599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45740668 PAW double counting = 34691.49801607 -34021.95545781 entropy T*S EENTRO = -0.02028938 eigenvalues EBANDS = -2600.42403498 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22519322 eV energy without entropy = -444.20490384 energy(sigma->0) = -444.21843009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7719128E-03 (-0.1500279E-04) number of electron 325.9999755 magnetization augmentation part 9.1753335 magnetization Broyden mixing: rms(total) = 0.45667E-02 rms(broyden)= 0.45647E-02 rms(prec ) = 0.50077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2319 4.6447 2.4684 2.4684 1.6722 1.6722 1.2075 0.8703 0.8703 0.9685 0.9685 0.5910 0.5910 0.9200 0.9200 0.8288 0.8288 0.3636 0.4526 0.5879 0.7428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37746.30204591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45737504 PAW double counting = 34693.52738520 -34023.98471680 entropy T*S EENTRO = -0.02014274 eigenvalues EBANDS = -2600.68609209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22596513 eV energy without entropy = -444.20582239 energy(sigma->0) = -444.21925088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.3938282E-03 (-0.9641727E-05) number of electron 325.9999755 magnetization augmentation part 9.1743722 magnetization Broyden mixing: rms(total) = 0.30891E-02 rms(broyden)= 0.30816E-02 rms(prec ) = 0.32764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 4.6659 2.6105 2.6105 1.7123 1.7123 1.4990 0.8695 0.8695 0.9715 0.9715 0.9961 0.9961 0.5910 0.5910 0.8171 0.8171 0.8165 0.8165 0.3636 0.4526 0.5880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37746.09264139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45733021 PAW double counting = 34699.03581082 -34029.49351899 entropy T*S EENTRO = -0.02032691 eigenvalues EBANDS = -2600.89528488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22635896 eV energy without entropy = -444.20603205 energy(sigma->0) = -444.21958332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.2271043E-03 (-0.3529563E-05) number of electron 325.9999755 magnetization augmentation part 9.1741142 magnetization Broyden mixing: rms(total) = 0.22616E-02 rms(broyden)= 0.22574E-02 rms(prec ) = 0.23840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 5.2278 2.5462 2.5462 1.5365 1.5365 1.4975 1.4975 0.8694 0.8694 0.9997 0.9997 0.5910 0.5910 0.9099 0.9099 0.3636 0.4526 0.5880 0.8573 0.8573 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37745.89648569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45382835 PAW double counting = 34697.22260641 -34027.68062393 entropy T*S EENTRO = -0.02043475 eigenvalues EBANDS = -2601.08774864 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22658606 eV energy without entropy = -444.20615132 energy(sigma->0) = -444.21977448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1432 total energy-change (2. order) :-0.1342937E-03 (-0.2077829E-05) number of electron 325.9999755 magnetization augmentation part 9.1741778 magnetization Broyden mixing: rms(total) = 0.17758E-02 rms(broyden)= 0.17755E-02 rms(prec ) = 0.18566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 5.7953 2.7032 2.5902 2.1271 1.6883 1.6883 0.8690 0.8690 1.2128 1.2128 0.5910 0.5910 1.0195 1.0195 0.9506 0.9506 0.3636 0.4526 0.8496 0.8496 0.5880 0.8261 0.8261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37745.76237982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45269456 PAW double counting = 34694.69298404 -34025.15135484 entropy T*S EENTRO = -0.02042514 eigenvalues EBANDS = -2601.22051134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22672036 eV energy without entropy = -444.20629522 energy(sigma->0) = -444.21991198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.8580991E-04 (-0.1435840E-05) number of electron 325.9999755 magnetization augmentation part 9.1741546 magnetization Broyden mixing: rms(total) = 0.11046E-02 rms(broyden)= 0.11043E-02 rms(prec ) = 0.11578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 6.8643 3.0764 2.4293 2.4293 1.6071 1.6071 1.4833 0.8692 0.8692 1.0068 1.0068 1.1231 1.1231 0.5910 0.5910 0.9081 0.9081 0.3636 0.4526 0.5880 0.8480 0.8480 0.8709 0.8709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37745.63435408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45155735 PAW double counting = 34693.49083390 -34023.94956937 entropy T*S EENTRO = -0.02047549 eigenvalues EBANDS = -2601.34707066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22680617 eV energy without entropy = -444.20633068 energy(sigma->0) = -444.21998101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.2644686E-04 (-0.9647384E-06) number of electron 325.9999755 magnetization augmentation part 9.1741944 magnetization Broyden mixing: rms(total) = 0.62796E-03 rms(broyden)= 0.62722E-03 rms(prec ) = 0.65415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3830 7.0696 3.1340 2.4528 2.4528 1.5795 1.5795 1.5011 1.3319 1.3319 0.8693 0.8693 1.0082 1.0082 0.5910 0.5910 0.9111 0.9111 0.8349 0.8349 0.8305 0.8305 0.3636 0.4526 0.5880 0.6469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37745.58241478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45158920 PAW double counting = 34693.55774361 -34024.01658882 entropy T*S EENTRO = -0.02045824 eigenvalues EBANDS = -2601.39897577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22683261 eV energy without entropy = -444.20637438 energy(sigma->0) = -444.22001320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7275641E-05 (-0.4752370E-06) number of electron 325.9999755 magnetization augmentation part 9.1741944 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23060.90039798 -Hartree energ DENC = -37745.56002917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45122956 PAW double counting = 34693.24315396 -34023.70168102 entropy T*S EENTRO = -0.02044817 eigenvalues EBANDS = -2601.42133722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22683989 eV energy without entropy = -444.20639172 energy(sigma->0) = -444.22002383 -------------------------------------------------------------------------------------------------------- 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 -89.7441 2 -89.7858 3 -89.7418 4 -89.7606 5 -89.9302 6 -89.9070 7 -89.6108 8 -90.0816 9 -89.6225 10 -90.0742 11 -90.9058 12 -89.7154 13 -89.7697 14 -89.7293 15 -89.8275 16 -89.8698 17 -89.9559 18 -89.7471 19 -90.0688 20 -89.7723 21 -90.0793 22 -89.7418 23 -89.8000 24 -89.7458 25 -89.7508 26 -90.0714 27 -89.9408 28 -89.5983 29 -90.0844 30 -89.6212 31 -90.0774 32 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.181 26.766 0.002 0.001 0.000 0.003 0.002 0.000 26.766 37.354 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.294 -0.000 -0.000 8.007 -0.001 -0.000 0.001 0.002 -0.000 4.294 -0.000 -0.001 8.007 -0.000 0.000 0.000 -0.000 -0.000 4.294 -0.000 -0.000 8.007 0.003 0.004 8.007 -0.001 -0.000 14.941 -0.001 -0.000 0.002 0.003 -0.001 8.007 -0.000 -0.001 14.941 -0.000 0.000 0.000 -0.000 -0.000 8.007 -0.000 -0.000 14.941 total augmentation occupancy for first ion, spin component: 1 5.540 -2.068 -0.002 0.024 -0.005 0.004 -0.006 0.002 -2.068 0.885 -0.017 -0.030 0.003 0.002 0.006 -0.001 -0.002 -0.017 2.984 0.006 0.007 -0.667 0.003 -0.002 0.024 -0.030 0.006 2.897 0.005 0.003 -0.649 -0.002 -0.005 0.003 0.007 0.005 2.875 -0.002 -0.001 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0.00000 ------------------------------------------------------------------------------------- Total 1.2110754 -23.5404866 -21.9221642 -1.7063907 3.2725942 -1.8536115 in kB 0.9225454 -17.9321350 -16.6993663 -1.2998554 2.4929222 -1.4120019 external PRESSURE = -11.2363186 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 6.50345 7.78415 0.68198 0.000695 -0.001321 0.001266 6.50731 9.75606 4.81703 0.009880 -0.012854 0.011090 0.75524 7.78018 2.08853 0.002307 -0.006173 0.002917 0.75746 9.70714 3.44395 -0.005560 0.002921 -0.012990 6.56950 13.71296 4.72734 0.007479 0.276445 0.227637 0.78949 13.60961 3.32448 -0.004877 0.027952 -0.062933 6.49688 11.61555 0.71526 -0.019845 -0.008222 0.034694 6.47554 5.81163 4.79079 0.004614 0.011943 -0.006052 0.76016 11.60938 2.08520 0.000303 0.003408 -0.026631 0.72741 5.79319 3.40279 0.002322 0.007126 0.007911 2.57946 16.63186 5.67292 0.306544 0.370347 -0.769305 6.50572 7.79663 6.11986 0.003808 -0.002989 -0.002178 6.50790 9.72389 10.17612 0.000036 0.012620 0.020059 0.75684 7.81473 7.52098 0.001730 -0.005027 0.005487 0.76504 9.79808 8.80612 -0.003277 -0.036576 -0.007506 6.52201 13.60062 10.28919 -0.226725 0.073472 0.068445 0.76306 13.63533 8.95241 0.072117 2.392844 -0.898212 6.51880 11.75432 6.08596 -0.013491 -0.009464 0.030835 6.47574 5.79223 10.21527 0.004043 0.009017 -0.011798 0.76582 11.78151 7.49399 -0.026655 -0.214442 -0.126183 0.72908 5.81759 8.83241 0.005286 0.008514 0.006892 2.67148 7.78410 0.68310 0.002164 -0.001386 0.000003 2.67781 9.74363 4.80991 -0.012223 -0.002712 0.007275 4.58797 7.78661 2.08764 0.001567 0.001262 0.008419 4.59504 9.71507 3.44372 0.004632 0.004490 0.007734 2.69998 13.64242 4.69143 0.019299 0.444226 0.236741 4.64473 13.66992 3.36715 0.021938 -0.023279 -0.146083 2.69504 11.61097 0.73045 0.011191 0.008715 0.027265 2.64326 5.80492 4.78935 0.004682 0.012843 -0.009880 4.60386 11.64718 2.13128 0.008948 -0.056792 -0.058220 4.55968 5.79851 3.40301 0.005508 0.009944 0.009379 2.66996 7.78887 6.11925 0.001907 0.002110 -0.002671 2.68238 9.72544 10.18049 -0.001497 0.011844 0.022706 4.58762 7.80287 7.51363 0.003540 -0.001684 0.003336 4.59468 9.77753 8.80245 -0.000844 0.001293 -0.015369 2.68729 13.59355 10.30862 0.054679 0.099900 0.000498 4.58918 13.67648 8.91527 -0.047841 0.159143 0.024810 2.68493 11.72885 6.09377 0.007142 0.013186 0.069638 2.64428 5.79228 10.21652 0.005123 0.007777 -0.010903 4.60241 11.76084 7.49275 0.007935 0.019193 -0.007165 4.55955 5.81139 8.83156 0.005279 0.007989 0.006793 4.62457 16.71369 8.05647 -0.096436 0.176260 -0.415237 2.64349 14.99717 5.68228 0.447128 -0.111024 -0.504498 0.86190 14.93317 2.28382 -0.036896 -0.025700 0.038285 2.55987 4.50543 5.86213 0.001686 -0.002719 0.005853 0.64247 4.48502 2.34078 -0.001952 -0.012185 -0.010965 2.77664 14.92187 0.50364 0.001884 -0.104147 -0.060089 0.90753 15.21148 8.26017 1.133836 -2.467551 1.464264 2.55936 4.48764 0.44520 -0.003051 -0.011841 0.007148 0.64516 4.53334 7.74215 -0.003688 -0.013546 -0.009330 6.56926 15.03904 5.73971 -0.056670 -0.191135 -0.180392 4.71825 14.94680 2.26996 -0.097197 -0.014491 0.145075 6.39040 4.51440 5.86610 -0.000164 -0.006937 0.006188 4.47660 4.49106 2.33959 -0.000853 -0.004442 -0.006809 6.60688 14.93586 0.47739 0.052406 -0.080157 -0.071396 4.54029 15.09417 8.04191 -0.045129 -0.359677 0.153834 6.39182 4.48788 0.44424 -0.002366 -0.009861 0.008346 4.47515 4.52429 7.74478 -0.001238 -0.013485 -0.010699 0.09487 15.03726 1.63156 0.019258 -0.018030 0.015610 7.15070 4.43053 6.51838 0.001736 0.001311 -0.002995 1.40101 4.39498 1.68899 0.001890 0.000536 0.000389 2.00955 15.03531 1.15450 0.018617 -0.003571 -0.042591 0.42890 15.88587 7.78689 -0.961188 0.298539 -0.339620 7.14981 4.39851 1.09702 0.002526 -0.001246 -0.002873 1.40691 4.44114 7.09277 0.003510 -0.001256 -0.001304 7.25873 15.73630 5.71205 -0.090214 -0.100726 -0.153863 3.93689 15.05068 1.63148 0.030103 -0.032908 0.043294 3.31893 4.42049 6.51530 0.004063 0.001636 -0.003659 5.23474 4.40067 1.68718 0.000996 0.001636 0.002501 5.84521 15.03597 1.13850 -0.004131 -0.006553 -0.027177 3.31816 4.39860 1.09683 0.001750 0.000714 -0.000386 5.23627 4.43696 7.09375 0.003089 -0.002202 0.000086 3.40565 18.89358 7.01887 -0.464829 2.103811 0.522339 3.55950 17.39744 6.86288 0.496141 -0.370762 -0.880548 6.13035 17.13693 7.81270 0.351241 0.185577 -0.068528 2.58426 17.23978 4.18074 0.135723 -0.695840 0.535360 4.21458 17.23973 9.49499 -0.086887 0.068467 0.106299 1.07098 16.88745 6.10634 -1.222820 0.374966 0.316342 3.30465 19.89338 7.19581 -0.149695 -0.923888 0.285508 4.33677 18.44457 5.53297 0.393952 -1.245177 0.468486 ----------------------------------------------------------------------------------- total drift: 0.029954 0.009407 0.087144 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2268398895 eV energy without entropy= -444.2063917179 energy(sigma->0) = -444.22002383 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.920 0.159 1.783 6 0.708 0.931 0.152 1.791 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.149 1.772 11 0.626 0.941 0.475 2.043 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.724 0.920 0.060 1.704 16 0.710 0.929 0.151 1.790 17 0.704 0.889 0.143 1.735 18 0.725 0.921 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.725 0.923 0.056 1.705 21 0.706 0.916 0.149 1.771 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.912 0.155 1.772 27 0.709 0.922 0.150 1.782 28 0.725 0.940 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.936 0.059 1.720 31 0.706 0.916 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.709 0.926 0.151 1.786 37 0.704 0.907 0.158 1.769 38 0.724 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.149 1.771 42 0.626 0.959 0.496 2.082 43 1.240 2.956 0.005 4.201 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.934 0.009 4.190 48 1.231 2.951 0.008 4.190 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.243 2.938 0.009 4.191 52 1.246 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.932 0.009 4.189 56 1.237 2.968 0.005 4.211 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 0.136 0.006 0.000 0.142 63 0.153 0.006 0.000 0.160 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.125 0.006 0.000 0.131 74 1.012 2.039 0.008 3.059 75 1.473 3.757 0.006 5.236 76 1.476 3.739 0.006 5.220 77 1.475 3.749 0.006 5.230 78 1.471 3.772 0.005 5.248 79 1.471 3.733 0.006 5.210 80 1.500 3.581 0.002 5.084 -------------------------------------------------- tot 61.81 110.30 4.97 177.08 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 859.729 User time (sec): 857.586 System time (sec): 2.144 Elapsed time (sec): 860.012 Maximum memory used (kb): 1593616. Average memory used (kb): N/A Minor page faults: 175255 Major page faults: 0 Voluntary context switches: 10534