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 15:23:13 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.104 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.657 0.524- 76 1.59 78 1.62 43 1.63 74 1.68 12 0.848 0.308 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.099 0.541 0.823- 48 1.65 16 2.35 36 2.35 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.38 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.68 43 0.361 0.593 0.519- 11 1.63 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.122 0.597 0.747- 63 1.00 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.593 0.594 0.743- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.023 0.623 0.736- 48 1.00 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.621 0.520- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.456 0.724 0.640- 74 1.04 74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68 75 0.804 0.674 0.722- 42 1.61 76 0.377 0.680 0.390- 11 1.59 77 0.560 0.681 0.877- 42 1.60 78 0.132 0.670 0.545- 11 1.62 79 0.435 0.792 0.659- 80 1.65 80 0.571 0.780 0.545- 79 1.65 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) 0.848110630 0.306894890 0.063234770 0.848396530 0.385097400 0.444661860 0.097995730 0.306844440 0.192992280 0.098221210 0.383035030 0.317941230 0.854611960 0.541006020 0.435513220 0.103727740 0.537363600 0.308468210 0.849106230 0.458242970 0.065154240 0.844589160 0.229084680 0.442026240 0.099440720 0.458297330 0.192928180 0.094520080 0.228389330 0.314156510 0.337338650 0.657048580 0.524360210 0.848365860 0.307505380 0.564454770 0.849146820 0.383340840 0.938986100 0.098333660 0.307775420 0.693464080 0.099243940 0.385801890 0.812295530 0.848939790 0.537110800 0.948551730 0.099048070 0.541280060 0.823012910 0.849948720 0.463985060 0.562510090 0.844649500 0.228324340 0.942650220 0.098835630 0.464689000 0.693146800 0.094663300 0.229141860 0.815004200 0.347994840 0.306872280 0.063276060 0.348684060 0.384919930 0.444274230 0.598060090 0.306849220 0.192852910 0.598837020 0.382974350 0.317824130 0.355138100 0.539580650 0.433518110 0.605393630 0.537755440 0.308350300 0.349840940 0.458140440 0.066026770 0.344642950 0.228927900 0.441927680 0.600096910 0.458444100 0.193565400 0.594619740 0.228416440 0.314036790 0.348194260 0.307330950 0.564422820 0.349014980 0.383396610 0.939381970 0.598272150 0.307664040 0.693298100 0.599028390 0.385607440 0.812397070 0.347854970 0.536688790 0.950077970 0.596718090 0.539313730 0.824151790 0.349354850 0.463693410 0.563250370 0.344568430 0.228300640 0.942747620 0.599882020 0.464115240 0.692560990 0.594585450 0.229082380 0.815041190 0.602083290 0.658485320 0.742335020 0.361488720 0.593344730 0.518791890 0.111637670 0.589613830 0.212276110 0.333676190 0.177712090 0.541358860 0.083441380 0.176717530 0.215997770 0.361864180 0.588673450 0.046298750 0.122301150 0.597320280 0.747319010 0.333504440 0.176697510 0.041079010 0.083693940 0.178221090 0.714761400 0.847661880 0.595070890 0.521667810 0.613925450 0.589366600 0.210864180 0.833572070 0.177937900 0.541629470 0.583660770 0.176728240 0.215912670 0.862088510 0.589327170 0.044457380 0.592579680 0.594249450 0.742552730 0.833687220 0.176748560 0.041051290 0.583581230 0.178132760 0.714883150 0.011819220 0.593243210 0.151817500 0.932885780 0.174664770 0.601806100 0.182498050 0.173247520 0.155843640 0.261770740 0.593316470 0.106035390 0.023414680 0.622747440 0.736395140 0.932642400 0.173331990 0.101332380 0.183105220 0.174808510 0.654718070 0.942556860 0.621086820 0.520336670 0.512900460 0.593312660 0.151412550 0.432884350 0.174422580 0.601597490 0.682643950 0.173277800 0.155681120 0.762113030 0.593532210 0.104821790 0.432549000 0.173253300 0.101264840 0.682973890 0.174797700 0.654786110 0.456186640 0.723842600 0.639730380 0.462073350 0.682731530 0.636735400 0.804495620 0.673719440 0.721551060 0.377112890 0.679771020 0.390319710 0.559501440 0.681024800 0.876721010 0.131979970 0.669610590 0.545200570 0.434525730 0.792331800 0.659072570 0.570945830 0.779679280 0.545339740 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) 0.84811063 0.30689489 0.06323477 0.84839653 0.38509740 0.44466186 0.09799573 0.30684444 0.19299228 0.09822121 0.38303503 0.31794123 0.85461196 0.54100602 0.43551322 0.10372774 0.53736360 0.30846821 0.84910623 0.45824297 0.06515424 0.84458916 0.22908468 0.44202624 0.09944072 0.45829733 0.19292818 0.09452008 0.22838933 0.31415651 0.33733865 0.65704858 0.52436021 0.84836586 0.30750538 0.56445477 0.84914682 0.38334084 0.93898610 0.09833366 0.30777542 0.69346408 0.09924394 0.38580189 0.81229553 0.84893979 0.53711080 0.94855173 0.09904807 0.54128006 0.82301291 0.84994872 0.46398506 0.56251009 0.84464950 0.22832434 0.94265022 0.09883563 0.46468900 0.69314680 0.09466330 0.22914186 0.81500420 0.34799484 0.30687228 0.06327606 0.34868406 0.38491993 0.44427423 0.59806009 0.30684922 0.19285291 0.59883702 0.38297435 0.31782413 0.35513810 0.53958065 0.43351811 0.60539363 0.53775544 0.30835030 0.34984094 0.45814044 0.06602677 0.34464295 0.22892790 0.44192768 0.60009691 0.45844410 0.19356540 0.59461974 0.22841644 0.31403679 0.34819426 0.30733095 0.56442282 0.34901498 0.38339661 0.93938197 0.59827215 0.30766404 0.69329810 0.59902839 0.38560744 0.81239707 0.34785497 0.53668879 0.95007797 0.59671809 0.53931373 0.82415179 0.34935485 0.46369341 0.56325037 0.34456843 0.22830064 0.94274762 0.59988202 0.46411524 0.69256099 0.59458545 0.22908238 0.81504119 0.60208329 0.65848532 0.74233502 0.36148872 0.59334473 0.51879189 0.11163767 0.58961383 0.21227611 0.33367619 0.17771209 0.54135886 0.08344138 0.17671753 0.21599777 0.36186418 0.58867345 0.04629875 0.12230115 0.59732028 0.74731901 0.33350444 0.17669751 0.04107901 0.08369394 0.17822109 0.71476140 0.84766188 0.59507089 0.52166781 0.61392545 0.58936660 0.21086418 0.83357207 0.17793790 0.54162947 0.58366077 0.17672824 0.21591267 0.86208851 0.58932717 0.04445738 0.59257968 0.59424945 0.74255273 0.83368722 0.17674856 0.04105129 0.58358123 0.17813276 0.71488315 0.01181922 0.59324321 0.15181750 0.93288578 0.17466477 0.60180610 0.18249805 0.17324752 0.15584364 0.26177074 0.59331647 0.10603539 0.02341468 0.62274744 0.73639514 0.93264240 0.17333199 0.10133238 0.18310522 0.17480851 0.65471807 0.94255686 0.62108682 0.52033667 0.51290046 0.59331266 0.15141255 0.43288435 0.17442258 0.60159749 0.68264395 0.17327780 0.15568112 0.76211303 0.59353221 0.10482179 0.43254900 0.17325330 0.10126484 0.68297389 0.17479770 0.65478611 0.45618664 0.72384260 0.63973038 0.46207335 0.68273153 0.63673540 0.80449562 0.67371944 0.72155106 0.37711289 0.67977102 0.39031971 0.55950144 0.68102480 0.87672101 0.13197997 0.66961059 0.54520057 0.43452573 0.79233180 0.65907257 0.57094583 0.77967928 0.54533974 position of ions in cartesian coordinates (Angst): 6.49915657 7.77248136 0.68529164 6.50134745 9.75305377 4.81891619 0.75095108 7.77120366 2.09150752 0.75267895 9.70082178 3.44561177 6.54897691 13.70162666 4.71977000 0.79487604 13.60937801 3.34295019 6.50678595 11.60555311 0.70609344 6.47217119 5.80184442 4.79035329 0.76202418 11.60692984 2.09081285 0.72431683 5.78423385 3.40459578 2.58505981 16.64054375 5.68262793 6.50111242 7.78794275 6.11714310 6.50709700 9.70856678 10.17603650 0.75354067 7.79478184 7.51525054 0.76051624 9.77089583 8.80305786 6.50551050 13.60297554 10.27970172 0.75901527 13.70856706 8.91920489 6.51324204 11.75097843 6.09606810 6.47263358 5.78258790 10.21574552 0.75738732 11.76880655 7.51181209 0.72541433 5.80329257 8.83241242 2.66671926 7.77190874 0.68573911 2.67200082 9.74855913 4.81471534 4.58299428 7.77132472 2.08999713 4.58894797 9.69928498 3.44434273 2.72145877 13.66552746 4.69814847 4.63919193 13.61930182 3.34167237 2.68086611 11.60295641 0.71554927 2.64103339 5.79787378 4.78928517 4.59860263 11.61064697 2.09771857 4.55663053 5.78492044 3.40329834 2.66824743 7.78352511 6.11679685 2.67453669 9.70997922 10.18032665 4.58461931 7.79196101 7.51345177 4.59041446 9.76597115 8.80415827 2.66564742 13.59228763 10.29624198 4.57271040 13.65876739 8.93154723 2.67714115 11.74359204 6.10409070 2.64046234 5.78198767 10.21680107 4.59695591 11.75427539 7.50546351 4.55636776 5.80178617 8.83281329 4.61382446 16.67693091 8.04487762 2.77012421 15.02716730 5.62228260 0.85549063 14.93267778 2.30049140 2.55699401 4.50077193 5.86684672 0.63941964 4.47558351 2.34082399 2.77300140 14.90886153 0.50175159 0.93720594 15.12785288 8.09889041 2.55567787 4.47507648 0.44518391 0.64135503 4.51366297 7.74605513 6.49571775 15.07088437 5.65344969 4.70457212 14.92641638 2.28518994 6.38774613 4.50649084 5.86977939 4.47265085 4.47585475 2.33990174 6.60627046 14.92541777 0.48179619 4.54099735 15.05008042 8.04723700 6.38862854 4.47636938 0.44488350 4.47204132 4.51142591 7.74737457 0.09057186 15.02459619 1.64528572 7.14879702 4.42359490 6.52192918 1.39850081 4.38770134 1.68891805 2.00597536 15.02645158 1.14913309 0.17942903 15.77182621 7.98050559 7.14693198 4.38984065 1.09816535 1.40315361 4.42723529 7.09534995 7.22290747 15.72976902 5.63902378 3.93040752 15.02635509 1.64089717 3.31723606 4.41746115 6.51966841 5.23116885 4.38846822 1.68715677 5.84014836 15.03191546 1.13598099 3.31466624 4.38784773 1.09743340 5.23369722 4.42696151 7.09608732 3.49580384 18.33218246 6.93292446 3.54091429 17.29099528 6.90046708 6.16493039 17.06275328 7.81963644 2.88985379 17.21601681 4.22999618 4.28751548 17.24777029 9.50125353 1.01137571 16.95869172 5.90848033 3.32981412 20.06675363 7.14254080 4.37521499 19.74631338 5.90998855 -------------------------------------------------------------------------------------------------------- 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 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. 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 2344 Maximum index for augmentation-charges 4217 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2096943E+04 (-0.1159882E+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 = 22064.70452075 -Hartree energ DENC = -36248.40081779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75101275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02662089 eigenvalues EBANDS = -529.22611077 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.94257871 eV energy without entropy = 2096.91595782 energy(sigma->0) = 2096.93370508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2236567E+04 (-0.2149224E+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 = 22064.70452075 -Hartree energ DENC = -36248.40081779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75101275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00590005 eigenvalues EBANDS = -2765.77252106 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.62455241 eV energy without entropy = -139.63045247 energy(sigma->0) = -139.62651910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3223132E+03 (-0.3185052E+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 = 22064.70452075 -Hartree energ DENC = -36248.40081779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75101275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00395079 eigenvalues EBANDS = -3088.08377258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.93775319 eV energy without entropy = -461.94170398 energy(sigma->0) = -461.93907012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1364931E+02 (-0.1346253E+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 = 22064.70452075 -Hartree energ DENC = -36248.40081779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75101275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02939358 eigenvalues EBANDS = -3101.69973404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.58705903 eV energy without entropy = -475.55766545 energy(sigma->0) = -475.57726117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.5160346E+00 (-0.5156226E+00) number of electron 325.9999770 magnetization augmentation part 12.3423738 magnetization Broyden mixing: rms(total) = 0.43399E+01 rms(broyden)= 0.43368E+01 rms(prec ) = 0.45446E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36248.40081779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75101275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02992817 eigenvalues EBANDS = -3102.21523404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.10309362 eV energy without entropy = -476.07316544 energy(sigma->0) = -476.09311756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1963997E+02 (-0.1942986E+02) number of electron 325.9999817 magnetization augmentation part 7.8751867 magnetization Broyden mixing: rms(total) = 0.40888E+01 rms(broyden)= 0.40870E+01 rms(prec ) = 0.44879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5431 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36635.56879515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01815700 PAW double counting = 19964.32775895 -19295.92911986 entropy T*S EENTRO = 0.01881449 eigenvalues EBANDS = -2715.91633550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.46312510 eV energy without entropy = -456.48193960 energy(sigma->0) = -456.46939660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4110693E+01 (-0.4277964E+01) number of electron 325.9999799 magnetization augmentation part 9.6089902 magnetization Broyden mixing: rms(total) = 0.22009E+01 rms(broyden)= 0.21984E+01 rms(prec ) = 0.23426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 1.1630 0.3638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36674.19326568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.42664186 PAW double counting = 23607.97444991 -22937.52610739 entropy T*S EENTRO = -0.02113200 eigenvalues EBANDS = -2673.59941422 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.35243257 eV energy without entropy = -452.33130056 energy(sigma->0) = -452.34538856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6991306E+01 (-0.9744174E+00) number of electron 325.9999794 magnetization augmentation part 9.5563280 magnetization Broyden mixing: rms(total) = 0.11867E+01 rms(broyden)= 0.11863E+01 rms(prec ) = 0.12993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 0.3962 0.9538 1.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36720.33217061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28081693 PAW double counting = 29111.57891549 -28442.08716651 entropy T*S EENTRO = -0.04775205 eigenvalues EBANDS = -2624.34016497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36112675 eV energy without entropy = -445.31337471 energy(sigma->0) = -445.34520940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1476236E+01 (-0.5337542E+01) number of electron 325.9999767 magnetization augmentation part 8.8716854 magnetization Broyden mixing: rms(total) = 0.10694E+01 rms(broyden)= 0.10602E+01 rms(prec ) = 0.11107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8812 1.9027 0.9666 0.3704 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36747.57774404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30549038 PAW double counting = 34603.77346913 -33935.30537429 entropy T*S EENTRO = 0.03650729 eigenvalues EBANDS = -2603.65610588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.83736245 eV energy without entropy = -446.87386974 energy(sigma->0) = -446.84953155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6660566E+00 (-0.1856249E+00) number of electron 325.9999770 magnetization augmentation part 8.8437767 magnetization Broyden mixing: rms(total) = 0.96232E+00 rms(broyden)= 0.96202E+00 rms(prec ) = 0.10126E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9668 1.5888 0.4045 0.9536 0.9436 0.9436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36748.03677159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35635748 PAW double counting = 34672.02213062 -34003.31245469 entropy T*S EENTRO = 0.02771404 eigenvalues EBANDS = -2602.81467667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.17130585 eV energy without entropy = -446.19901989 energy(sigma->0) = -446.18054386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.1518716E+01 (-0.2595824E+00) number of electron 325.9999773 magnetization augmentation part 8.9662583 magnetization Broyden mixing: rms(total) = 0.58417E+00 rms(broyden)= 0.58382E+00 rms(prec ) = 0.62353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 1.9791 1.9791 1.1055 0.4073 0.7405 0.6196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36745.83569666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.51702921 PAW double counting = 33760.07856261 -33090.57049244 entropy T*S EENTRO = 0.00324364 eigenvalues EBANDS = -2603.43163127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65258995 eV energy without entropy = -444.65583359 energy(sigma->0) = -444.65367116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1591801E+01 (-0.2074467E+01) number of electron 325.9999800 magnetization augmentation part 9.7373595 magnetization Broyden mixing: rms(total) = 0.14119E+01 rms(broyden)= 0.14022E+01 rms(prec ) = 0.15384E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 2.3071 1.1007 1.1007 0.8270 0.8270 0.3923 0.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36759.95002222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.56941160 PAW double counting = 33689.66269369 -33019.65990030 entropy T*S EENTRO = -0.00740312 eigenvalues EBANDS = -2591.44556580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.24439119 eV energy without entropy = -446.23698807 energy(sigma->0) = -446.24192349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2018535E+01 (-0.1159243E+00) number of electron 325.9999770 magnetization augmentation part 9.0205007 magnetization Broyden mixing: rms(total) = 0.34627E+00 rms(broyden)= 0.31941E+00 rms(prec ) = 0.35657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 2.3408 1.1062 1.1062 0.7747 0.7747 0.4186 0.4911 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36759.15312110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90228489 PAW double counting = 34711.02812137 -34041.41622402 entropy T*S EENTRO = 0.00443975 eigenvalues EBANDS = -2591.17775228 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22585644 eV energy without entropy = -444.23029619 energy(sigma->0) = -444.22733635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9821230E-01 (-0.2821988E-01) number of electron 325.9999774 magnetization augmentation part 9.0809394 magnetization Broyden mixing: rms(total) = 0.16481E+00 rms(broyden)= 0.16461E+00 rms(prec ) = 0.18324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 2.3166 1.1708 1.1708 0.7467 0.7467 0.6165 0.6165 0.3805 0.3505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36761.60716622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85621805 PAW double counting = 34738.53506802 -34068.93092382 entropy T*S EENTRO = -0.02850514 eigenvalues EBANDS = -2588.73515459 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32406874 eV energy without entropy = -444.29556360 energy(sigma->0) = -444.31456702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1452245E-01 (-0.1322513E-02) number of electron 325.9999775 magnetization augmentation part 9.0987346 magnetization Broyden mixing: rms(total) = 0.12830E+00 rms(broyden)= 0.12828E+00 rms(prec ) = 0.14272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0422 2.5121 1.4808 1.4808 1.0615 1.0615 0.7735 0.7735 0.5656 0.4014 0.3115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36764.88106810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95675472 PAW double counting = 34774.03032556 -34104.41748211 entropy T*S EENTRO = -0.02842291 eigenvalues EBANDS = -2585.55604841 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30954629 eV energy without entropy = -444.28112337 energy(sigma->0) = -444.30007198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2431655E-02 (-0.3756975E-02) number of electron 325.9999777 magnetization augmentation part 9.1185852 magnetization Broyden mixing: rms(total) = 0.58794E-01 rms(broyden)= 0.58240E-01 rms(prec ) = 0.64670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 2.4751 2.3012 1.2428 1.2428 0.9015 0.9015 0.7622 0.7622 0.5756 0.4007 0.3128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36772.87880332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22235235 PAW double counting = 34904.40895218 -34234.80478167 entropy T*S EENTRO = -0.02198471 eigenvalues EBANDS = -2577.81924442 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30711463 eV energy without entropy = -444.28512992 energy(sigma->0) = -444.29978640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.8032139E-02 (-0.5979026E-03) number of electron 325.9999777 magnetization augmentation part 9.1344555 magnetization Broyden mixing: rms(total) = 0.25089E-01 rms(broyden)= 0.24415E-01 rms(prec ) = 0.26149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0176 2.5246 2.2498 1.2381 1.2381 0.9013 0.9013 0.7399 0.7399 0.5432 0.3122 0.4033 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36775.34813769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24700334 PAW double counting = 34897.22103491 -34227.61382920 entropy T*S EENTRO = -0.01906081 eigenvalues EBANDS = -2575.38855229 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31514677 eV energy without entropy = -444.29608596 energy(sigma->0) = -444.30879317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3645839E-02 (-0.1165126E-03) number of electron 325.9999777 magnetization augmentation part 9.1355064 magnetization Broyden mixing: rms(total) = 0.25663E-01 rms(broyden)= 0.25658E-01 rms(prec ) = 0.27860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0303 2.5673 1.7250 1.7250 1.1472 0.7706 0.7706 0.9086 0.9086 0.7844 0.7844 0.5880 0.4007 0.3128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36775.74509952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25434479 PAW double counting = 34901.65844749 -34232.05553552 entropy T*S EENTRO = -0.01929034 eigenvalues EBANDS = -2574.99805447 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31879261 eV energy without entropy = -444.29950227 energy(sigma->0) = -444.31236250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6901224E-03 (-0.1921697E-04) number of electron 325.9999777 magnetization augmentation part 9.1354714 magnetization Broyden mixing: rms(total) = 0.21692E-01 rms(broyden)= 0.21686E-01 rms(prec ) = 0.23555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 2.4861 2.1878 2.1878 1.4983 1.1791 1.1791 0.7742 0.7742 0.8825 0.8825 0.8144 0.4007 0.5899 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36776.43830109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27494762 PAW double counting = 34914.27559281 -34244.67998090 entropy T*S EENTRO = -0.01914421 eigenvalues EBANDS = -2574.31899193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31948273 eV energy without entropy = -444.30033852 energy(sigma->0) = -444.31310133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2826039E-02 (-0.1101093E-03) number of electron 325.9999777 magnetization augmentation part 9.1392693 magnetization Broyden mixing: rms(total) = 0.10092E-01 rms(broyden)= 0.10007E-01 rms(prec ) = 0.10802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 2.7514 2.2123 2.2123 1.7088 0.9333 0.9333 1.0634 1.0321 1.0321 0.7651 0.7651 0.7237 0.6013 0.4007 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36779.00798030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31537441 PAW double counting = 34930.72395639 -34261.14304942 entropy T*S EENTRO = -0.01867316 eigenvalues EBANDS = -2571.77833164 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32230877 eV energy without entropy = -444.30363561 energy(sigma->0) = -444.31608438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1298838E-02 (-0.5844417E-04) number of electron 325.9999778 magnetization augmentation part 9.1450584 magnetization Broyden mixing: rms(total) = 0.80707E-02 rms(broyden)= 0.79814E-02 rms(prec ) = 0.85755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 2.7365 2.2922 2.2922 1.5305 0.9257 0.9257 1.0376 1.0376 1.0989 0.7638 0.7638 0.6845 0.6105 0.4007 0.3127 0.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36779.86644812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31777020 PAW double counting = 34922.73878144 -34253.15616239 entropy T*S EENTRO = -0.01875937 eigenvalues EBANDS = -2570.92518435 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32360761 eV energy without entropy = -444.30484824 energy(sigma->0) = -444.31735449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1118355E-03 (-0.1746530E-04) number of electron 325.9999778 magnetization augmentation part 9.1447180 magnetization Broyden mixing: rms(total) = 0.55701E-02 rms(broyden)= 0.55692E-02 rms(prec ) = 0.60016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 2.6572 2.3820 2.3820 1.5121 1.1339 0.9342 0.9342 0.9995 0.9995 0.7681 0.7681 0.7314 0.5984 0.4007 0.3127 0.6062 0.6062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36779.89855002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31664197 PAW double counting = 34921.54519830 -34251.96253821 entropy T*S EENTRO = -0.01870979 eigenvalues EBANDS = -2570.89215667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32371945 eV energy without entropy = -444.30500966 energy(sigma->0) = -444.31748285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2953023E-03 (-0.2423120E-05) number of electron 325.9999778 magnetization augmentation part 9.1456778 magnetization Broyden mixing: rms(total) = 0.60908E-02 rms(broyden)= 0.60884E-02 rms(prec ) = 0.65800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 2.8036 2.8036 2.2784 1.4243 1.4243 1.3116 1.3116 0.9335 0.9335 0.9490 0.9490 0.7684 0.7684 0.3127 0.4007 0.5921 0.7037 0.7037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36780.13071498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31480718 PAW double counting = 34919.39301577 -34249.80854022 entropy T*S EENTRO = -0.01875532 eigenvalues EBANDS = -2570.66022215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32401475 eV energy without entropy = -444.30525943 energy(sigma->0) = -444.31776298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6887571E-03 (-0.1518934E-04) number of electron 325.9999777 magnetization augmentation part 9.1449933 magnetization Broyden mixing: rms(total) = 0.30821E-02 rms(broyden)= 0.30490E-02 rms(prec ) = 0.33005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 3.6022 2.5318 2.1028 1.6583 1.6583 1.2930 1.2930 0.9108 0.9108 0.8725 0.8725 0.7587 0.7587 0.8570 0.8570 0.3127 0.4007 0.7496 0.5943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36780.63126173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30989615 PAW double counting = 34916.92864921 -34247.33907369 entropy T*S EENTRO = -0.01873966 eigenvalues EBANDS = -2570.16056875 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32470351 eV energy without entropy = -444.30596385 energy(sigma->0) = -444.31845695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3568823E-03 (-0.1028969E-04) number of electron 325.9999777 magnetization augmentation part 9.1453133 magnetization Broyden mixing: rms(total) = 0.30833E-02 rms(broyden)= 0.30799E-02 rms(prec ) = 0.32486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 3.3926 2.5661 2.5661 1.6778 1.6778 1.1140 1.1140 1.0933 1.0933 0.9001 0.9001 0.9783 0.7654 0.7654 0.3127 0.4007 0.7167 0.7167 0.6046 0.6046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36781.19006864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31966806 PAW double counting = 34920.56084141 -34250.97336059 entropy T*S EENTRO = -0.01878728 eigenvalues EBANDS = -2569.60974832 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32506039 eV energy without entropy = -444.30627311 energy(sigma->0) = -444.31879796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4825287E-04 (-0.2715700E-05) number of electron 325.9999777 magnetization augmentation part 9.1444576 magnetization Broyden mixing: rms(total) = 0.22888E-02 rms(broyden)= 0.22870E-02 rms(prec ) = 0.23969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 3.7149 2.5116 2.1334 1.5327 1.5327 1.1973 1.1973 0.9451 0.9451 1.1618 1.1618 1.0243 0.3127 0.4007 0.7677 0.7677 0.7964 0.7964 0.5944 0.7593 0.7593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36781.27480451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32240300 PAW double counting = 34923.46209883 -34253.87635399 entropy T*S EENTRO = -0.01876178 eigenvalues EBANDS = -2569.52608515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32510864 eV energy without entropy = -444.30634686 energy(sigma->0) = -444.31885471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.8223726E-04 (-0.1530630E-05) number of electron 325.9999778 magnetization augmentation part 9.1448268 magnetization Broyden mixing: rms(total) = 0.22814E-02 rms(broyden)= 0.22764E-02 rms(prec ) = 0.24695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 4.8608 2.6088 1.5975 1.5975 1.9279 1.7917 1.7917 1.1611 1.1611 0.9266 0.9266 1.0022 1.0022 0.7657 0.7657 0.3127 0.4007 0.8717 0.7735 0.7735 0.5949 0.7252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36781.42911007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32376235 PAW double counting = 34923.97977936 -34254.39537180 entropy T*S EENTRO = -0.01877296 eigenvalues EBANDS = -2569.37187271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32519088 eV energy without entropy = -444.30641792 energy(sigma->0) = -444.31893322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.1658604E-03 (-0.2429386E-05) number of electron 325.9999777 magnetization augmentation part 9.1440740 magnetization Broyden mixing: rms(total) = 0.12036E-02 rms(broyden)= 0.11951E-02 rms(prec ) = 0.12513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 5.2932 2.5680 2.3465 2.3465 1.6100 1.6100 1.2584 1.2584 1.0963 1.0963 0.9358 0.9358 0.9472 0.9472 0.7666 0.7666 0.3127 0.4007 0.7599 0.7599 0.5948 0.7433 0.7433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36781.73543053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32543693 PAW double counting = 34925.21927545 -34255.63625421 entropy T*S EENTRO = -0.01874066 eigenvalues EBANDS = -2569.06603867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32535674 eV energy without entropy = -444.30661607 energy(sigma->0) = -444.31910985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.2962284E-04 (-0.3710411E-06) number of electron 325.9999777 magnetization augmentation part 9.1442795 magnetization Broyden mixing: rms(total) = 0.10475E-02 rms(broyden)= 0.10472E-02 rms(prec ) = 0.11144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 5.4396 2.5470 2.3929 2.3929 1.6658 1.6658 1.4241 0.9487 0.9487 1.1326 1.1326 1.0544 1.0544 0.7655 0.7655 0.3127 0.4007 0.9423 0.9423 0.5949 0.7390 0.7390 0.8118 0.7012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36781.80108898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32543726 PAW double counting = 34925.11528093 -34255.53182034 entropy T*S EENTRO = -0.01874971 eigenvalues EBANDS = -2569.00084048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32538636 eV energy without entropy = -444.30663665 energy(sigma->0) = -444.31913646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1756983E-04 (-0.6236318E-06) number of electron 325.9999777 magnetization augmentation part 9.1443669 magnetization Broyden mixing: rms(total) = 0.79200E-03 rms(broyden)= 0.79161E-03 rms(prec ) = 0.87520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 5.4900 2.5693 2.5693 2.5650 1.6262 1.6262 1.3440 1.3440 0.9411 0.9411 0.9831 0.9831 1.1170 1.1170 0.3127 0.4007 0.7662 0.7662 0.8922 0.8922 0.8042 0.8042 0.5949 0.7927 0.7018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36781.82625417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32492585 PAW double counting = 34924.64491331 -34255.06060199 entropy T*S EENTRO = -0.01875327 eigenvalues EBANDS = -2568.97602862 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32540393 eV energy without entropy = -444.30665066 energy(sigma->0) = -444.31915284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1614607E-04 (-0.3041312E-06) number of electron 325.9999777 magnetization augmentation part 9.1444035 magnetization Broyden mixing: rms(total) = 0.84180E-03 rms(broyden)= 0.84161E-03 rms(prec ) = 0.93983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 6.3735 2.6732 2.6732 2.5554 1.5370 1.5370 1.5547 1.5547 1.5209 0.9399 0.9399 0.9940 0.9940 1.0324 1.0324 0.3127 0.4007 0.7656 0.7656 0.8849 0.8849 0.5949 0.7884 0.7884 0.8500 0.7151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36781.84964525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32476154 PAW double counting = 34924.33422655 -34254.74980190 entropy T*S EENTRO = -0.01875153 eigenvalues EBANDS = -2568.95260444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32542008 eV energy without entropy = -444.30666855 energy(sigma->0) = -444.31916957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1261812E-04 (-0.2014933E-06) number of electron 325.9999777 magnetization augmentation part 9.1442623 magnetization Broyden mixing: rms(total) = 0.68066E-03 rms(broyden)= 0.68042E-03 rms(prec ) = 0.75658E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 6.5413 2.8938 2.8938 2.6356 1.5880 1.5880 1.7597 1.7597 1.2511 1.2511 0.9410 0.9410 0.9905 0.9905 0.9885 0.9885 0.7659 0.7659 0.3127 0.4007 0.8775 0.8775 0.7597 0.7597 0.5949 0.7659 0.6792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36781.89882294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32551155 PAW double counting = 34924.73909165 -34255.15490553 entropy T*S EENTRO = -0.01874529 eigenvalues EBANDS = -2568.90395709 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32543269 eV energy without entropy = -444.30668740 energy(sigma->0) = -444.31918426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8444291E-05 (-0.6550025E-07) number of electron 325.9999777 magnetization augmentation part 9.1442623 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22064.70452075 -Hartree energ DENC = -36781.90074372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32527367 PAW double counting = 34924.56047576 -34254.97613117 entropy T*S EENTRO = -0.01874179 eigenvalues EBANDS = -2568.90196884 atomic energy EATOM = 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-.178E+02 -.432E+02 0.234E-03 -.304E-02 0.292E-03 0.197E+03 -.745E+03 0.507E+02 -.237E+03 0.758E+03 -.437E+02 0.401E+02 -.126E+02 -.718E+01 0.404E-03 -.374E-02 -.176E-03 0.162E+03 -.768E+03 -.197E+03 -.171E+03 0.777E+03 0.208E+03 0.911E+01 -.890E+01 -.107E+02 -.339E-02 0.127E-02 0.471E-02 -.194E+03 -.702E+03 0.246E+03 0.205E+03 0.702E+03 -.258E+03 -.103E+02 0.568E-01 0.121E+02 0.299E-02 -.121E-02 -.376E-02 ----------------------------------------------------------------------------------------------- -.700E+02 0.194E+01 0.501E+01 -.114E-12 0.227E-12 -.171E-12 0.700E+02 -.192E+01 -.504E+01 -.181E-02 -.351E-01 0.280E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49916 7.77248 0.68529 0.003730 -0.001624 -0.003604 6.50135 9.75305 4.81892 0.004675 0.001816 0.017726 0.75095 7.77120 2.09151 0.000492 0.000397 0.007500 0.75268 9.70082 3.44561 0.003534 0.014564 -0.011136 6.54898 13.70163 4.71977 0.002708 -0.003999 0.003752 0.79488 13.60938 3.34295 -0.030058 -0.015536 -0.028886 6.50679 11.60555 0.70609 0.032392 0.041514 -0.031738 6.47217 5.80184 4.79035 -0.000614 -0.000185 0.004075 0.76202 11.60693 2.09081 -0.001251 0.016144 0.019015 0.72432 5.78423 3.40460 0.001954 -0.001914 -0.004163 2.58506 16.64054 5.68263 0.094388 -0.159698 0.139522 6.50111 7.78794 6.11714 -0.000690 0.001761 -0.006962 6.50710 9.70857 10.17604 -0.002370 0.008540 0.011817 0.75354 7.79478 7.51525 0.003916 0.007360 0.007965 0.76052 9.77090 8.80306 0.003151 0.023719 -0.025378 6.50551 13.60298 10.27970 0.060612 -0.010669 0.020907 0.75902 13.70857 8.91920 0.011989 -0.242283 0.129007 6.51324 11.75098 6.09607 0.006614 0.003937 0.022788 6.47263 5.78259 10.21575 -0.000102 -0.001447 0.005929 0.75739 11.76881 7.51181 0.002337 -0.009389 0.000650 0.72541 5.80329 8.83241 0.001837 -0.000347 -0.005570 2.66672 7.77191 0.68574 0.000384 -0.000145 -0.004539 2.67200 9.74856 4.81472 -0.009252 0.026978 0.035780 4.58299 7.77132 2.09000 -0.000095 -0.006505 0.004740 4.58895 9.69928 3.44434 -0.005354 0.009963 -0.013790 2.72146 13.66553 4.69815 -0.016383 -0.150559 -0.088659 4.63919 13.61930 3.34167 0.038331 -0.048111 -0.038663 2.68087 11.60296 0.71555 -0.010856 0.009396 -0.009607 2.64103 5.79787 4.78929 0.000789 0.005317 0.006164 4.59860 11.61065 2.09772 0.011248 0.022338 -0.005514 4.55663 5.78492 3.40330 0.000527 -0.003671 -0.003369 2.66825 7.78353 6.11680 0.003656 0.017077 -0.015293 2.67454 9.70998 10.18033 -0.000595 -0.000765 0.007234 4.58462 7.79196 7.51345 0.001608 0.005990 0.012821 4.59041 9.76597 8.80416 -0.004218 -0.002600 -0.014020 2.66565 13.59229 10.29624 0.001626 -0.045852 0.060852 4.57271 13.65877 8.93155 0.011260 -0.027771 0.029640 2.67714 11.74359 6.10409 -0.012692 -0.037706 0.021627 2.64046 5.78199 10.21680 0.000538 -0.001300 0.004944 4.59696 11.75428 7.50546 -0.011717 -0.055687 -0.033293 4.55637 5.80179 8.83281 0.001919 0.002474 -0.008798 4.61382 16.67693 8.04488 -0.119830 -0.183053 -0.037321 2.77012 15.02717 5.62228 -0.143871 -0.035098 0.069647 0.85549 14.93268 2.30049 -0.018442 0.015510 -0.008978 2.55699 4.50077 5.86685 0.008501 0.000088 0.003192 0.63942 4.47558 2.34082 0.007805 -0.003496 -0.002247 2.77300 14.90886 0.50175 -0.029609 0.015911 0.020601 0.93721 15.12785 8.09889 -0.836272 0.872736 -0.235379 2.55568 4.47508 0.44518 0.009124 -0.003287 0.002847 0.64136 4.51366 7.74606 0.009540 -0.005703 -0.003032 6.49572 15.07088 5.65345 0.042657 0.027581 -0.002815 4.70457 14.92642 2.28519 -0.017789 0.025266 -0.014959 6.38775 4.50649 5.86978 0.007510 -0.002817 0.002064 4.47265 4.47585 2.33990 0.007648 -0.002750 -0.001145 6.60627 14.92542 0.48180 -0.046576 0.031325 0.021669 4.54100 15.05008 8.04724 0.049212 -0.003632 0.064710 6.38863 4.47637 0.44488 0.007441 -0.003736 0.001890 4.47204 4.51143 7.74737 0.008967 -0.003372 -0.002255 0.09057 15.02460 1.64529 0.018693 -0.019515 0.028631 7.14880 4.42359 6.52193 -0.003254 0.002403 -0.004039 1.39850 4.38770 1.68892 -0.003622 0.002897 0.003077 2.00598 15.02645 1.14913 0.028178 -0.003367 -0.015530 0.17943 15.77183 7.98051 0.721319 -0.674727 0.160926 7.14693 4.38984 1.09817 -0.003634 0.002967 -0.004613 1.40315 4.42724 7.09535 -0.004058 0.000900 0.003921 7.22291 15.72977 5.63902 -0.075506 -0.039523 -0.041399 3.93041 15.02636 1.64090 0.012159 -0.012038 0.028850 3.31724 4.41746 6.51967 -0.003320 0.004775 -0.004766 5.23117 4.38847 1.68716 -0.004209 0.004011 0.005007 5.84015 15.03192 1.13598 0.022476 -0.003843 -0.018665 3.31467 4.38785 1.09743 -0.003869 0.003666 -0.003640 5.23370 4.42696 7.09609 -0.003792 0.001775 0.004336 3.49580 18.33218 6.93292 -0.035019 -0.045409 0.013881 3.54091 17.29100 6.90047 0.051620 0.226372 0.096968 6.16493 17.06275 7.81964 -0.056477 0.000925 -0.007575 2.88985 17.21602 4.23000 -0.011876 0.138299 -0.087402 4.28752 17.24777 9.50125 0.050399 -0.019475 -0.013072 1.01138 16.95869 5.90848 0.059122 -0.048647 -0.132651 3.32981 20.06675 7.14254 0.009080 0.067825 -0.009762 4.37521 19.74631 5.90999 0.089606 0.276734 -0.102445 ----------------------------------------------------------------------------------- total drift: -0.008459 -0.020380 -0.024233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3254411392 eV energy without entropy= -444.3066993460 energy(sigma->0) = -444.31919387 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.717 5 0.704 0.925 0.163 1.792 6 0.709 0.927 0.151 1.787 7 0.725 0.937 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.725 0.938 0.059 1.722 10 0.706 0.917 0.148 1.771 11 0.629 0.959 0.488 2.076 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.724 0.922 0.060 1.705 16 0.710 0.927 0.151 1.787 17 0.705 0.927 0.166 1.799 18 0.726 0.919 0.055 1.700 19 0.706 0.918 0.148 1.772 20 0.726 0.916 0.055 1.696 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.707 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.923 0.169 1.795 27 0.710 0.927 0.152 1.789 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.931 0.152 1.793 37 0.704 0.922 0.168 1.794 38 0.725 0.919 0.055 1.699 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.486 2.068 43 1.236 2.979 0.005 4.221 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.246 2.931 0.009 4.186 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.936 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.236 2.977 0.005 4.218 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.141 0.005 0.000 0.146 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 0.136 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 0.136 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 0.145 0.004 0.000 0.149 74 0.960 2.270 0.008 3.238 75 1.472 3.752 0.005 5.230 76 1.474 3.751 0.006 5.231 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.557 0.004 5.063 80 1.504 3.550 0.003 5.058 -------------------------------------------------- tot 61.82 110.39 5.01 177.23 total amount of memory used by VASP MPI-rank0 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. 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): 801.986 User time (sec): 800.134 System time (sec): 1.852 Elapsed time (sec): 802.060 Maximum memory used (kb): 1597264. Average memory used (kb): N/A Minor page faults: 180266 Major page faults: 0 Voluntary context switches: 8476