vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 22:57:37 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38 7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.353 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36 24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.541 0.435- 43 1.61 6 2.38 38 2.38 27 2.38 27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.600 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40 38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68 43 0.340 0.592 0.524- 26 1.61 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.111 0.604 0.779- 63 1.00 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.539- 66 0.99 5 1.63 52 0.617 0.591 0.209- 67 1.01 27 1.67 53 0.835 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.02 16 1.67 56 0.593 0.597 0.745- 37 1.62 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.113 0.626 0.701- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.948 0.623 0.530- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.434 0.754 0.655- 79 0.98 74 0.440 0.689 0.647- 42 1.68 11 1.73 75 0.783 0.681 0.718- 42 1.60 76 0.265 0.684 0.394- 11 1.62 77 0.547 0.679 0.886- 42 1.60 78 0.140 0.661 0.585- 11 1.79 79 0.437 0.793 0.659- 73 0.98 80 0.554 0.660 0.452- 11 1.69 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849685580 0.307899110 0.062641870 0.850172420 0.385244480 0.444496520 0.099625750 0.307612110 0.192741490 0.099969450 0.383587890 0.318162470 0.861261120 0.542467520 0.439393740 0.104783160 0.537959680 0.304792050 0.849215940 0.458885640 0.065829070 0.845891430 0.229905580 0.442295470 0.100008520 0.458683990 0.192958820 0.095691700 0.229145580 0.313703330 0.353290850 0.659383900 0.517386370 0.850105830 0.308141120 0.565185540 0.850060470 0.384468240 0.938425070 0.100067410 0.309569330 0.694485010 0.100790270 0.388277870 0.812387160 0.852001480 0.537753910 0.951191770 0.103453730 0.543549360 0.820868640 0.851211560 0.464306320 0.560723060 0.846041780 0.229224990 0.942593470 0.101351940 0.466925100 0.690660170 0.096292090 0.230454450 0.814905910 0.349521670 0.307872070 0.062702720 0.350063280 0.385409330 0.444237110 0.599551500 0.308071350 0.192656180 0.600290760 0.384026070 0.318459100 0.353783540 0.541321580 0.435216010 0.609164120 0.541258650 0.310371380 0.353384290 0.458694590 0.068499310 0.345582240 0.229841090 0.442118830 0.603211890 0.460565040 0.197777040 0.595791650 0.229577800 0.313877470 0.349192890 0.308197390 0.564492780 0.350668350 0.384642080 0.939509040 0.599275590 0.308719280 0.693540180 0.599966770 0.386858540 0.812242680 0.353571740 0.536986730 0.953704200 0.600278100 0.541656140 0.819238940 0.351387120 0.464282430 0.560591310 0.346234280 0.229204970 0.942754070 0.600978060 0.465120670 0.691032200 0.595991810 0.229949350 0.814599980 0.587495510 0.663032160 0.745851550 0.340103980 0.592205600 0.524385310 0.112798450 0.589599130 0.208347460 0.334872180 0.178325780 0.540483470 0.084623690 0.177423370 0.215941460 0.363961540 0.589241060 0.047090620 0.110851870 0.604456980 0.779301000 0.334856200 0.177709890 0.041092330 0.084963460 0.179895520 0.713936750 0.875310460 0.590673690 0.539067910 0.617318850 0.591191400 0.209491890 0.834665860 0.178438010 0.540780550 0.585012750 0.177932390 0.215858130 0.861201080 0.590082230 0.044572010 0.592673440 0.597222760 0.744764210 0.834881710 0.177702650 0.040877230 0.584875170 0.179116900 0.714379540 0.012194290 0.594209270 0.148992340 0.933797350 0.175235590 0.601035740 0.183619150 0.173847930 0.155817880 0.263394730 0.594224870 0.106787790 0.113288880 0.625614070 0.700929130 0.933895870 0.174014990 0.100957790 0.184526470 0.176013380 0.654221680 0.947941430 0.622628630 0.529506150 0.514701780 0.595660200 0.151928470 0.434018140 0.174786140 0.600561310 0.684002910 0.174334990 0.155719350 0.761852850 0.594735490 0.105858010 0.433875950 0.174167850 0.101217070 0.684191100 0.175516720 0.654361860 0.434391870 0.753798650 0.655383330 0.440498260 0.688745610 0.647434620 0.782792000 0.681439150 0.718258900 0.265484250 0.683591100 0.393703480 0.547256280 0.678760450 0.886007310 0.140099820 0.661045870 0.584730090 0.437009000 0.792539380 0.659359310 0.553881950 0.659573140 0.451810820 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) 0.84968558 0.30789911 0.06264187 0.85017242 0.38524448 0.44449652 0.09962575 0.30761211 0.19274149 0.09996945 0.38358789 0.31816247 0.86126112 0.54246752 0.43939374 0.10478316 0.53795968 0.30479205 0.84921594 0.45888564 0.06582907 0.84589143 0.22990558 0.44229547 0.10000852 0.45868399 0.19295882 0.09569170 0.22914558 0.31370333 0.35329085 0.65938390 0.51738637 0.85010583 0.30814112 0.56518554 0.85006047 0.38446824 0.93842507 0.10006741 0.30956933 0.69448501 0.10079027 0.38827787 0.81238716 0.85200148 0.53775391 0.95119177 0.10345373 0.54354936 0.82086864 0.85121156 0.46430632 0.56072306 0.84604178 0.22922499 0.94259347 0.10135194 0.46692510 0.69066017 0.09629209 0.23045445 0.81490591 0.34952167 0.30787207 0.06270272 0.35006328 0.38540933 0.44423711 0.59955150 0.30807135 0.19265618 0.60029076 0.38402607 0.31845910 0.35378354 0.54132158 0.43521601 0.60916412 0.54125865 0.31037138 0.35338429 0.45869459 0.06849931 0.34558224 0.22984109 0.44211883 0.60321189 0.46056504 0.19777704 0.59579165 0.22957780 0.31387747 0.34919289 0.30819739 0.56449278 0.35066835 0.38464208 0.93950904 0.59927559 0.30871928 0.69354018 0.59996677 0.38685854 0.81224268 0.35357174 0.53698673 0.95370420 0.60027810 0.54165614 0.81923894 0.35138712 0.46428243 0.56059131 0.34623428 0.22920497 0.94275407 0.60097806 0.46512067 0.69103220 0.59599181 0.22994935 0.81459998 0.58749551 0.66303216 0.74585155 0.34010398 0.59220560 0.52438531 0.11279845 0.58959913 0.20834746 0.33487218 0.17832578 0.54048347 0.08462369 0.17742337 0.21594146 0.36396154 0.58924106 0.04709062 0.11085187 0.60445698 0.77930100 0.33485620 0.17770989 0.04109233 0.08496346 0.17989552 0.71393675 0.87531046 0.59067369 0.53906791 0.61731885 0.59119140 0.20949189 0.83466586 0.17843801 0.54078055 0.58501275 0.17793239 0.21585813 0.86120108 0.59008223 0.04457201 0.59267344 0.59722276 0.74476421 0.83488171 0.17770265 0.04087723 0.58487517 0.17911690 0.71437954 0.01219429 0.59420927 0.14899234 0.93379735 0.17523559 0.60103574 0.18361915 0.17384793 0.15581788 0.26339473 0.59422487 0.10678779 0.11328888 0.62561407 0.70092913 0.93389587 0.17401499 0.10095779 0.18452647 0.17601338 0.65422168 0.94794143 0.62262863 0.52950615 0.51470178 0.59566020 0.15192847 0.43401814 0.17478614 0.60056131 0.68400291 0.17433499 0.15571935 0.76185285 0.59473549 0.10585801 0.43387595 0.17416785 0.10121707 0.68419110 0.17551672 0.65436186 0.43439187 0.75379865 0.65538333 0.44049826 0.68874561 0.64743462 0.78279200 0.68143915 0.71825890 0.26548425 0.68359110 0.39370348 0.54725628 0.67876045 0.88600731 0.14009982 0.66104587 0.58473009 0.43700900 0.79253938 0.65935931 0.55388195 0.65957314 0.45181082 position of ions in cartesian coordinates (Angst): 6.51122557 7.79791444 0.67886623 6.51495627 9.75677875 4.81712436 0.76344208 7.79064582 2.08878964 0.76607589 9.71482362 3.44800941 6.59993009 13.73864091 4.76182420 0.80296383 13.62447445 3.30311069 6.50762667 11.62182950 0.71340675 6.48215062 5.82263470 4.79327101 0.76637529 11.61672247 2.09114490 0.73329507 5.80338679 3.39968455 2.70730311 16.69968853 5.60705061 6.51444599 7.80404363 6.12506265 6.51409839 9.73711954 10.16995647 0.76682657 7.84021477 7.52631462 0.77236592 9.83360299 8.80405087 6.52897254 13.61926308 10.30831252 0.79277628 13.76603980 8.89596688 6.52291931 11.75911472 6.07670159 6.48330276 5.80539794 10.21513051 0.77667005 11.82543847 7.48486383 0.73789591 5.83653549 8.83134722 2.67841951 7.79722962 0.67952568 2.68256992 9.76095377 4.81431306 4.59442310 7.80227662 2.08786511 4.60008812 9.72592105 3.45122407 2.71107865 13.70961860 4.71654906 4.66808557 13.70802482 3.36357534 2.70801915 11.61699093 0.74234483 2.64823126 5.82100141 4.79135671 4.62247303 11.66436232 2.14336120 4.56561099 5.81433328 3.40157175 2.67590004 7.80546874 6.11755502 2.68720663 9.74152225 10.18170374 4.59230877 7.81868623 7.51607525 4.59760536 9.79765676 8.80248511 2.70945560 13.59983332 10.33554038 4.59999111 13.71809173 8.87830539 2.69271464 11.75850968 6.07527378 2.65322791 5.80489091 10.21687097 4.60535497 11.77973911 7.48889562 4.56714484 5.82374323 8.82803178 4.50203684 16.79208509 8.08298717 2.60625081 14.99831747 5.68289994 0.86438580 14.93230549 2.25791559 2.56615900 4.51631437 5.85735989 0.64847980 4.49345975 2.34021375 2.78907368 14.92323693 0.51033329 0.84946896 15.30859837 8.44548756 2.56603655 4.50071622 0.44532826 0.65108349 4.55606992 7.73711818 6.70759159 14.95952001 5.84201910 4.73057608 14.97263163 2.27031808 6.39612795 4.51915673 5.86057942 4.48301120 4.50635130 2.33931068 6.59947000 14.94454057 0.48303846 4.54171584 15.12538306 8.07120338 6.39778203 4.50053285 0.44299717 4.48195692 4.53635043 7.74191681 0.09344606 15.04906281 1.61466873 7.15578247 4.43805160 6.51358058 1.40709191 4.40290744 1.68863888 2.01842016 15.04945790 1.15728705 0.86814402 15.84442706 7.59615122 7.15653744 4.40713844 1.09410582 1.41404479 4.45775006 7.08997044 7.26416997 15.76881721 5.73839582 3.94421121 15.08580936 1.64648833 3.32592441 4.42666874 6.50843906 5.24158270 4.41524282 1.68757108 5.83815457 15.06238997 1.14721078 3.32483479 4.41100980 1.09691570 5.24302482 4.44517155 7.09148961 3.32878834 19.09085537 7.10255955 3.37558222 17.44330907 7.01641731 5.99861338 17.25826420 7.78395845 2.03443236 17.31276492 4.26666698 4.19367960 17.19042291 9.60189158 1.07359893 16.74177991 6.33687202 3.34884367 20.07201085 7.14564828 4.24445277 16.70448126 4.89639133 -------------------------------------------------------------------------------------------------------- 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 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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 2349 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2096614E+04 (-0.1161104E+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 = 24081.74283960 -Hartree energ DENC = -38256.33113849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22665405 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00444218 eigenvalues EBANDS = -539.11567117 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.61447906 eV energy without entropy = 2096.61003688 energy(sigma->0) = 2096.61299833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237676E+04 (-0.2146084E+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 = 24081.74283960 -Hartree energ DENC = -38256.33113849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22665405 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01923255 eigenvalues EBANDS = -2776.80660159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.06166098 eV energy without entropy = -141.08089354 energy(sigma->0) = -141.06807183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3252929E+03 (-0.3218598E+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 = 24081.74283960 -Hartree energ DENC = -38256.33113849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22665405 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01482961 eigenvalues EBANDS = -3102.06548721 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.35460877 eV energy without entropy = -466.33977916 energy(sigma->0) = -466.34966556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1286665E+02 (-0.1281543E+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 = 24081.74283960 -Hartree energ DENC = -38256.33113849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22665405 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01634296 eigenvalues EBANDS = -3114.93062487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.22125978 eV energy without entropy = -479.20491682 energy(sigma->0) = -479.21581212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4774569E+00 (-0.4772132E+00) number of electron 325.9999811 magnetization augmentation part 12.2043644 magnetization Broyden mixing: rms(total) = 0.42720E+01 rms(broyden)= 0.42686E+01 rms(prec ) = 0.44549E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38256.33113849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.22665405 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01637341 eigenvalues EBANDS = -3115.40805130 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.69871666 eV energy without entropy = -479.68234325 energy(sigma->0) = -479.69325885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3260343E+02 (-0.1430990E+02) number of electron 325.9999834 magnetization augmentation part 9.4452882 magnetization Broyden mixing: rms(total) = 0.27107E+01 rms(broyden)= 0.27088E+01 rms(prec ) = 0.27720E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38661.57608587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45395204 PAW double counting = 19900.48234148 -19231.49559024 entropy T*S EENTRO = 0.01579447 eigenvalues EBANDS = -2697.60041136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.09528568 eV energy without entropy = -447.11108015 energy(sigma->0) = -447.10055050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2045674E+01 (-0.7642633E+01) number of electron 325.9999847 magnetization augmentation part 9.1019946 magnetization Broyden mixing: rms(total) = 0.13668E+01 rms(broyden)= 0.13650E+01 rms(prec ) = 0.14337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 1.1956 0.7923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38717.27986861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.46993342 PAW double counting = 26877.17166773 -26208.22185749 entropy T*S EENTRO = -0.01530397 eigenvalues EBANDS = -2647.89024496 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.14096006 eV energy without entropy = -449.12565609 energy(sigma->0) = -449.13585874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2933575E+01 (-0.8167179E+00) number of electron 325.9999840 magnetization augmentation part 9.1058655 magnetization Broyden mixing: rms(total) = 0.82144E+00 rms(broyden)= 0.81994E+00 rms(prec ) = 0.86655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 1.5050 1.1345 0.5513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38725.15194819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.00986757 PAW double counting = 30804.38891840 -30135.01592502 entropy T*S EENTRO = -0.02963835 eigenvalues EBANDS = -2640.03337296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.20738475 eV energy without entropy = -446.17774640 energy(sigma->0) = -446.19750530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5359351E+00 (-0.1227750E+01) number of electron 325.9999843 magnetization augmentation part 9.4072505 magnetization Broyden mixing: rms(total) = 0.46223E+00 rms(broyden)= 0.45965E+00 rms(prec ) = 0.53682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 2.1719 0.9650 0.9650 0.4684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38745.74886493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.85359748 PAW double counting = 33261.49250455 -32592.02335532 entropy T*S EENTRO = -0.00814793 eigenvalues EBANDS = -2621.93376756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.74331990 eV energy without entropy = -446.73517196 energy(sigma->0) = -446.74060392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.6776063E+00 (-0.5659920E-01) number of electron 325.9999839 magnetization augmentation part 9.1786565 magnetization Broyden mixing: rms(total) = 0.41289E+00 rms(broyden)= 0.41044E+00 rms(prec ) = 0.45905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 2.2268 1.0906 1.0906 0.8170 0.4001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38770.60861899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48838266 PAW double counting = 34929.43484676 -34260.21195524 entropy T*S EENTRO = -0.04040452 eigenvalues EBANDS = -2598.75267807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06571358 eV energy without entropy = -446.02530906 energy(sigma->0) = -446.05224541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1630780E+00 (-0.3706586E+00) number of electron 325.9999845 magnetization augmentation part 9.3181367 magnetization Broyden mixing: rms(total) = 0.41152E+00 rms(broyden)= 0.40870E+00 rms(prec ) = 0.47866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 2.3242 1.4805 0.9457 0.9457 0.5996 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38776.14069817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86534004 PAW double counting = 34946.03008485 -34276.73967107 entropy T*S EENTRO = 0.00879075 eigenvalues EBANDS = -2593.87735179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.22879159 eV energy without entropy = -446.23758234 energy(sigma->0) = -446.23172184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2305476E+00 (-0.8604748E-01) number of electron 325.9999840 magnetization augmentation part 9.1586192 magnetization Broyden mixing: rms(total) = 0.21747E+00 rms(broyden)= 0.21446E+00 rms(prec ) = 0.24264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 2.3849 2.3849 0.9941 0.9941 0.9524 0.5534 0.3262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38774.93423378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10581053 PAW double counting = 34986.19318977 -34316.85391180 entropy T*S EENTRO = -0.06547925 eigenvalues EBANDS = -2595.06833331 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99824403 eV energy without entropy = -445.93276479 energy(sigma->0) = -445.97641762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1687838E-01 (-0.6981186E-01) number of electron 325.9999843 magnetization augmentation part 9.2915492 magnetization Broyden mixing: rms(total) = 0.23273E+00 rms(broyden)= 0.23137E+00 rms(prec ) = 0.27131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 2.4196 2.4196 0.9504 0.9504 0.8671 0.8671 0.5151 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38771.44875844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86609543 PAW double counting = 34682.80248682 -34013.30338797 entropy T*S EENTRO = -0.05102411 eigenvalues EBANDS = -2598.50524796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01512241 eV energy without entropy = -445.96409830 energy(sigma->0) = -445.99811438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3412487E-01 (-0.2441444E-01) number of electron 325.9999841 magnetization augmentation part 9.2250507 magnetization Broyden mixing: rms(total) = 0.52505E-01 rms(broyden)= 0.49855E-01 rms(prec ) = 0.56800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 2.3819 2.3819 1.4738 0.9612 0.9612 0.7770 0.7770 0.4842 0.3133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38771.06473184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96462934 PAW double counting = 34668.85900783 -33999.36561595 entropy T*S EENTRO = -0.07864075 eigenvalues EBANDS = -2598.92035999 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98099754 eV energy without entropy = -445.90235679 energy(sigma->0) = -445.95478396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.4530382E-02 (-0.8826302E-03) number of electron 325.9999841 magnetization augmentation part 9.2232609 magnetization Broyden mixing: rms(total) = 0.27116E-01 rms(broyden)= 0.27071E-01 rms(prec ) = 0.31521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 2.8464 2.4670 1.3779 0.9432 0.9432 0.8928 0.8928 0.7293 0.4919 0.3139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38772.01220623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05396538 PAW double counting = 34678.65742699 -34009.17310945 entropy T*S EENTRO = -0.07945958 eigenvalues EBANDS = -2598.05685885 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98552792 eV energy without entropy = -445.90606835 energy(sigma->0) = -445.95904140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1467907E-02 (-0.2960205E-03) number of electron 325.9999841 magnetization augmentation part 9.2316914 magnetization Broyden mixing: rms(total) = 0.69909E-02 rms(broyden)= 0.68339E-02 rms(prec ) = 0.10427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 2.9693 2.4471 1.8713 0.9196 0.9196 1.0005 1.0005 0.7284 0.7284 0.4897 0.3138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38771.17734507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03647039 PAW double counting = 34622.48237204 -33952.97168294 entropy T*S EENTRO = -0.07948957 eigenvalues EBANDS = -2598.90203449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98699583 eV energy without entropy = -445.90750626 energy(sigma->0) = -445.96049931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.3070338E-02 (-0.4518916E-03) number of electron 325.9999842 magnetization augmentation part 9.2413221 magnetization Broyden mixing: rms(total) = 0.38416E-01 rms(broyden)= 0.38302E-01 rms(prec ) = 0.45040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2474 3.3534 2.2824 2.2824 0.9224 0.9224 0.9900 0.9900 0.9706 0.7260 0.7260 0.4893 0.3138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38771.15717842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05112285 PAW double counting = 34615.34890572 -33945.84566819 entropy T*S EENTRO = -0.07818888 eigenvalues EBANDS = -2598.93377306 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99006617 eV energy without entropy = -445.91187729 energy(sigma->0) = -445.96400321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.2385682E-02 (-0.1649608E-02) number of electron 325.9999841 magnetization augmentation part 9.2179293 magnetization Broyden mixing: rms(total) = 0.45699E-01 rms(broyden)= 0.45339E-01 rms(prec ) = 0.52453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 3.4968 2.4770 2.4770 1.4438 0.9177 0.9177 0.9854 0.9854 0.3137 0.7702 0.6922 0.4796 0.5336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38770.83300042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07591956 PAW double counting = 34627.86074688 -33958.36377195 entropy T*S EENTRO = -0.07929886 eigenvalues EBANDS = -2599.27776088 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99245185 eV energy without entropy = -445.91315299 energy(sigma->0) = -445.96601890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1023037E-02 (-0.1596318E-03) number of electron 325.9999841 magnetization augmentation part 9.2285277 magnetization Broyden mixing: rms(total) = 0.78325E-02 rms(broyden)= 0.76242E-02 rms(prec ) = 0.88309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 3.4908 2.8227 2.4123 1.7713 0.9024 0.9024 0.9184 0.9184 0.8561 0.8561 0.3137 0.6316 0.4859 0.5424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38770.44873737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05831756 PAW double counting = 34625.97138162 -33956.47229077 entropy T*S EENTRO = -0.07935665 eigenvalues EBANDS = -2599.64750309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99347489 eV energy without entropy = -445.91411823 energy(sigma->0) = -445.96702267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1287812E-02 (-0.3453942E-04) number of electron 325.9999841 magnetization augmentation part 9.2300184 magnetization Broyden mixing: rms(total) = 0.57363E-02 rms(broyden)= 0.57230E-02 rms(prec ) = 0.67220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 4.1835 2.7159 2.4058 1.7204 0.9314 0.9314 0.9631 0.9631 0.8383 0.8383 0.7157 0.7157 0.3137 0.4756 0.5058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38770.18137641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05073041 PAW double counting = 34624.23739925 -33954.73763976 entropy T*S EENTRO = -0.07943774 eigenvalues EBANDS = -2599.90915226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99476270 eV energy without entropy = -445.91532495 energy(sigma->0) = -445.96828345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.6996308E-03 (-0.1990868E-04) number of electron 325.9999841 magnetization augmentation part 9.2322238 magnetization Broyden mixing: rms(total) = 0.40745E-02 rms(broyden)= 0.40064E-02 rms(prec ) = 0.46870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 5.0176 3.0016 2.4178 1.8147 1.3992 0.9531 0.9531 0.8976 0.8976 0.8371 0.8371 0.8497 0.3137 0.6756 0.4794 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38770.08489409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05081139 PAW double counting = 34622.82096578 -33953.32048379 entropy T*S EENTRO = -0.07937090 eigenvalues EBANDS = -2600.00720452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99546233 eV energy without entropy = -445.91609143 energy(sigma->0) = -445.96900536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.6200264E-03 (-0.8441521E-05) number of electron 325.9999841 magnetization augmentation part 9.2325451 magnetization Broyden mixing: rms(total) = 0.48056E-02 rms(broyden)= 0.48013E-02 rms(prec ) = 0.54984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 5.9300 2.9729 2.2975 2.2975 1.5248 0.9802 0.9802 0.8979 0.8979 0.9540 0.9540 0.3137 0.7570 0.7570 0.7074 0.5096 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38769.97136555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05020976 PAW double counting = 34626.93862181 -33957.43832707 entropy T*S EENTRO = -0.07937971 eigenvalues EBANDS = -2600.12055541 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99608235 eV energy without entropy = -445.91670265 energy(sigma->0) = -445.96962245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.2025184E-03 (-0.2796950E-05) number of electron 325.9999841 magnetization augmentation part 9.2319416 magnetization Broyden mixing: rms(total) = 0.26285E-02 rms(broyden)= 0.26257E-02 rms(prec ) = 0.29989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 6.2029 3.2415 2.5146 1.8375 1.8375 1.1075 1.1075 0.9739 0.9739 0.8433 0.8433 0.9015 0.8261 0.8261 0.3137 0.6827 0.4789 0.5111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38769.90880196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04946673 PAW double counting = 34626.54879650 -33957.04878659 entropy T*S EENTRO = -0.07940104 eigenvalues EBANDS = -2600.18227232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99628487 eV energy without entropy = -445.91688383 energy(sigma->0) = -445.96981786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.1571234E-03 (-0.8329379E-05) number of electron 325.9999841 magnetization augmentation part 9.2301903 magnetization Broyden mixing: rms(total) = 0.42744E-02 rms(broyden)= 0.42438E-02 rms(prec ) = 0.49080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 6.7902 3.0122 2.4729 2.4729 1.6437 0.9784 0.9784 0.9185 0.9185 0.9805 0.9805 0.8838 0.8838 0.3137 0.8233 0.7198 0.7198 0.5106 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38769.89459224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05135251 PAW double counting = 34628.96479635 -33959.46596145 entropy T*S EENTRO = -0.07944809 eigenvalues EBANDS = -2600.19730289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99644200 eV energy without entropy = -445.91699390 energy(sigma->0) = -445.96995930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.3563906E-04 (-0.1191954E-05) number of electron 325.9999841 magnetization augmentation part 9.2307547 magnetization Broyden mixing: rms(total) = 0.19467E-02 rms(broyden)= 0.19452E-02 rms(prec ) = 0.22419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 7.1104 3.1505 2.5643 2.5643 1.3112 1.3112 1.1333 1.1333 0.9849 0.9849 0.8962 0.8962 0.8421 0.8421 0.3137 0.7837 0.7837 0.6941 0.5107 0.4786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38769.88180792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05072288 PAW double counting = 34627.59567608 -33958.09608875 entropy T*S EENTRO = -0.07942576 eigenvalues EBANDS = -2600.21026799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99647764 eV energy without entropy = -445.91705188 energy(sigma->0) = -445.97000238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.4924398E-04 (-0.9804636E-06) number of electron 325.9999841 magnetization augmentation part 9.2308723 magnetization Broyden mixing: rms(total) = 0.15453E-02 rms(broyden)= 0.15448E-02 rms(prec ) = 0.18000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 7.2589 3.2207 2.5065 2.5065 1.4529 1.4529 1.0170 1.0170 1.0344 1.0344 0.9559 0.9559 0.8643 0.8643 0.3137 0.8356 0.7864 0.7864 0.6945 0.5105 0.4786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38769.87158696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05075479 PAW double counting = 34627.33852515 -33957.83858208 entropy T*S EENTRO = -0.07943049 eigenvalues EBANDS = -2600.22092110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99652688 eV energy without entropy = -445.91709639 energy(sigma->0) = -445.97005005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2125904E-04 (-0.9608628E-06) number of electron 325.9999841 magnetization augmentation part 9.2314984 magnetization Broyden mixing: rms(total) = 0.10407E-02 rms(broyden)= 0.10213E-02 rms(prec ) = 0.11791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 7.4969 3.3852 2.9553 2.2904 2.2904 1.5369 1.1152 1.1152 0.3137 1.0483 1.0483 0.9195 0.9195 0.8482 0.8482 0.8896 0.8484 0.8484 0.7190 0.7190 0.5104 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38769.87721106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05078955 PAW double counting = 34627.18872282 -33957.68910640 entropy T*S EENTRO = -0.07939602 eigenvalues EBANDS = -2600.21506083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99654814 eV energy without entropy = -445.91715212 energy(sigma->0) = -445.97008280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3042317E-04 (-0.3037071E-06) number of electron 325.9999841 magnetization augmentation part 9.2313182 magnetization Broyden mixing: rms(total) = 0.54422E-03 rms(broyden)= 0.54417E-03 rms(prec ) = 0.62254E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 7.6097 3.9015 2.7237 2.3420 2.3420 1.5136 1.0510 1.0510 1.1614 1.1614 0.9491 0.9491 0.8626 0.8626 0.3137 0.8772 0.8772 0.8276 0.8276 0.7010 0.7010 0.5104 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38769.87338801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05135382 PAW double counting = 34627.07380264 -33957.57456657 entropy T*S EENTRO = -0.07940598 eigenvalues EBANDS = -2600.21908828 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99657856 eV energy without entropy = -445.91717258 energy(sigma->0) = -445.97010990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6510330E-05 (-0.8685134E-07) number of electron 325.9999841 magnetization augmentation part 9.2313182 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24081.74283960 -Hartree energ DENC = -38769.86074145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05093982 PAW double counting = 34627.01903394 -33957.51962522 entropy T*S EENTRO = -0.07941151 eigenvalues EBANDS = -2600.23149447 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99658507 eV energy without entropy = -445.91717357 energy(sigma->0) = -445.97011457 -------------------------------------------------------------------------------------------------------- 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 -89.9471 2 -89.9509 3 -89.9405 4 -89.9334 5 -90.0854 6 -90.1109 7 -89.8255 8 -90.2891 9 -89.8187 10 -90.2806 11 -89.7487 12 -89.9092 13 -89.9479 14 -89.9369 15 -90.0283 16 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0.211E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51123 7.79791 0.67887 -0.000583 0.008733 0.000374 6.51496 9.75678 4.81712 -0.000925 0.004404 0.001399 0.76344 7.79065 2.08879 -0.000009 0.006486 0.002575 0.76608 9.71482 3.44801 -0.009358 -0.001650 0.000278 6.59993 13.73864 4.76182 -0.016959 -0.003399 -0.003156 0.80296 13.62447 3.30311 0.040444 -0.002180 0.002523 6.50763 11.62183 0.71341 -0.005933 0.003713 -0.008102 6.48215 5.82263 4.79327 0.000333 -0.002862 -0.002896 0.76638 11.61672 2.09114 0.000185 -0.011860 -0.017946 0.73330 5.80339 3.39968 0.001703 0.002595 -0.000378 2.70730 16.69969 5.60705 -0.027450 -0.026113 0.028966 6.51445 7.80404 6.12506 -0.000857 0.001729 -0.001464 6.51410 9.73712 10.16996 0.000885 0.005318 -0.002948 0.76683 7.84021 7.52631 -0.003276 -0.004247 -0.003398 0.77237 9.83360 8.80405 0.000324 -0.004471 0.003831 6.52897 13.61926 10.30831 0.015331 0.017061 -0.013769 0.79278 13.76604 8.89597 0.012763 0.037723 -0.031053 6.52292 11.75911 6.07670 0.003182 -0.008669 -0.001979 6.48330 5.80540 10.21513 0.001856 0.006212 -0.001195 0.77667 11.82544 7.48486 -0.003666 0.005868 0.006721 0.73790 5.83654 8.83135 -0.000146 0.001384 0.001720 2.67842 7.79723 0.67953 0.003441 0.001212 0.003088 2.68257 9.76095 4.81431 0.005844 -0.013218 -0.019827 4.59442 7.80228 2.08787 0.005961 0.007651 -0.001919 4.60009 9.72592 3.45122 0.015523 0.002416 -0.009909 2.71108 13.70962 4.71655 0.014635 -0.048475 -0.015785 4.66809 13.70802 3.36358 -0.032145 0.016374 0.015733 2.70802 11.61699 0.74234 0.015478 -0.017419 0.005747 2.64823 5.82100 4.79136 0.001630 -0.006453 -0.004688 4.62247 11.66436 2.14336 0.002101 0.012784 0.012087 4.56561 5.81433 3.40157 0.003350 0.005071 -0.002678 2.67590 7.80547 6.11756 0.003895 -0.018089 0.010772 2.68721 9.74152 10.18170 0.005673 0.000098 -0.007176 4.59231 7.81869 7.51608 0.007899 0.003374 0.002903 4.59761 9.79766 8.80249 0.007052 -0.002525 0.003579 2.70946 13.59983 10.33554 -0.002954 0.005377 0.010763 4.59999 13.71809 8.87831 -0.005744 0.019310 -0.008276 2.69271 11.75851 6.07527 0.005083 0.007446 -0.003772 2.65323 5.80489 10.21687 0.002393 -0.004202 -0.001041 4.60535 11.77974 7.48890 0.013125 0.006558 0.003567 4.56714 5.82374 8.82803 0.003225 0.002896 0.002041 4.50204 16.79209 8.08299 -0.021875 -0.005044 -0.001673 2.60625 14.99832 5.68290 -0.043847 -0.013030 -0.000980 0.86439 14.93231 2.25792 -0.007955 0.004889 0.000123 2.56616 4.51631 5.85736 0.000626 0.004085 0.005500 0.64848 4.49346 2.34021 0.004210 0.002349 0.001084 2.78907 14.92324 0.51033 -0.003423 0.007816 0.012878 0.84947 15.30860 8.44549 -0.021969 -0.063564 0.046049 2.56604 4.50072 0.44533 0.002223 -0.002663 0.002115 0.65108 4.55607 7.73712 0.003293 0.004130 -0.001100 6.70759 14.95952 5.84202 0.003480 -0.015859 0.011002 4.73058 14.97263 2.27032 0.003357 -0.000240 -0.004288 6.39613 4.51916 5.86058 0.002795 -0.000833 0.001076 4.48301 4.50635 2.33931 0.003151 0.001851 0.001732 6.59947 14.94454 0.48304 -0.000134 0.009548 0.001660 4.54172 15.12538 8.07120 0.021191 0.033156 -0.008545 6.39778 4.50053 0.44300 0.004200 0.000626 -0.000818 4.48196 4.53635 7.74192 0.003089 0.002732 -0.000074 0.09345 15.04906 1.61467 -0.001069 0.008960 -0.010005 7.15578 4.43805 6.51358 0.000576 -0.002516 -0.000340 1.40709 4.40291 1.68864 0.000719 0.000261 0.002331 2.01842 15.04946 1.15729 -0.007056 0.003428 0.004130 0.86814 15.84443 7.59615 0.093273 0.045009 -0.097838 7.15654 4.40714 1.09411 -0.000346 -0.001103 -0.001241 1.41404 4.45775 7.08997 0.000781 0.003878 0.000981 7.26417 15.76882 5.73840 -0.000482 0.012729 0.029482 3.94421 15.08581 1.64649 0.009054 0.000186 -0.011065 3.32592 4.42667 6.50844 0.001473 0.006351 0.000412 5.24158 4.41524 1.68757 -0.001047 -0.002204 0.002534 5.83815 15.06239 1.14721 0.008670 -0.003904 0.003974 3.32483 4.41101 1.09692 0.000391 -0.001965 -0.000077 5.24302 4.44517 7.09149 0.001274 -0.000806 0.003361 3.32879 19.09086 7.10256 -0.025682 0.203636 -0.018333 3.37558 17.44331 7.01642 -0.017644 0.074509 -0.030409 5.99861 17.25826 7.78396 -0.041364 0.010770 0.009372 2.03443 17.31276 4.26667 0.010810 0.041915 0.081416 4.19368 17.19042 9.60189 -0.004293 0.005547 -0.026275 1.07360 16.74178 6.33687 0.018885 -0.054885 0.047095 3.34884 20.07201 7.14565 -0.011213 -0.149825 0.018512 4.24445 16.70448 4.89639 -0.071430 -0.185884 -0.029070 ----------------------------------------------------------------------------------- total drift: 0.020892 -0.034249 0.044373 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9965850720 eV energy without entropy= -445.9171735664 energy(sigma->0) = -445.97011457 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.924 0.057 1.705 2 0.723 0.929 0.061 1.714 3 0.725 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.706 0.919 0.173 1.798 6 0.714 0.919 0.153 1.786 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.596 0.889 0.454 1.940 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.917 0.060 1.700 16 0.719 0.903 0.153 1.775 17 0.708 0.906 0.185 1.800 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.062 1.715 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.719 26 0.706 0.925 0.185 1.816 27 0.715 0.903 0.152 1.770 28 0.727 0.940 0.059 1.726 29 0.707 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.706 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.707 36 0.719 0.906 0.154 1.779 37 0.707 0.904 0.176 1.787 38 0.727 0.920 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.950 0.480 2.059 43 1.244 2.954 0.006 4.204 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.938 0.009 4.194 48 1.241 2.954 0.008 4.203 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.199 52 1.247 2.940 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.965 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.132 0.006 0.000 0.138 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.131 0.007 0.000 0.138 74 1.008 2.077 0.006 3.091 75 1.475 3.748 0.006 5.228 76 1.473 3.750 0.005 5.229 77 1.474 3.749 0.006 5.228 78 1.471 3.739 0.003 5.214 79 1.471 3.741 0.006 5.218 80 1.475 3.731 0.004 5.210 -------------------------------------------------- tot 61.80 110.33 5.04 177.17 total amount of memory used by VASP MPI-rank0 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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): 780.526 User time (sec): 778.642 System time (sec): 1.884 Elapsed time (sec): 780.588 Maximum memory used (kb): 1573252. Average memory used (kb): N/A Minor page faults: 170658 Major page faults: 0 Voluntary context switches: 8300