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 15:09:40 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 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 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 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.849 0.458 0.066- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.332 0.658 0.529- 76 1.59 78 1.63 43 1.64 74 1.67 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37 17 0.099 0.542 0.823- 48 1.64 16 2.36 36 2.36 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 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 2.35 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36 26 0.355 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.39 27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 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 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.597 0.540 0.823- 56 1.63 36 2.36 16 2.37 40 2.38 38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 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 0.599 0.660 0.743- 77 1.60 75 1.61 56 1.64 74 1.68 43 0.359 0.594 0.520- 26 1.63 11 1.64 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.129 0.599 0.754- 63 1.00 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.594 0.595 0.743- 37 1.63 42 1.64 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 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.034 0.624 0.731- 48 1.00 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.944 0.622 0.522- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 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 0.448 0.726 0.645- 74 1.09 74 0.453 0.683 0.642- 73 1.09 11 1.67 42 1.68 75 0.801 0.675 0.721- 42 1.61 76 0.363 0.679 0.392- 11 1.59 77 0.558 0.680 0.879- 42 1.60 78 0.125 0.668 0.553- 11 1.63 79 0.444 0.785 0.650- 80 0.573 0.765 0.520- 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) 0.848351160 0.307133400 0.063004770 0.848717880 0.385137780 0.444556250 0.098304010 0.307015370 0.192891650 0.098487800 0.383134180 0.317907930 0.855791130 0.541387820 0.436530080 0.103879960 0.537482180 0.307699860 0.848733000 0.458337830 0.065558930 0.844931070 0.229319210 0.442126340 0.099491760 0.458321740 0.192825640 0.094799670 0.228577070 0.313973360 0.331540860 0.657812870 0.528624980 0.848776820 0.307681460 0.564582230 0.849084090 0.383628200 0.938970680 0.098671190 0.308107270 0.693781320 0.099455610 0.386207580 0.812615730 0.848727170 0.537225330 0.949018800 0.099236950 0.541748130 0.823136770 0.850096720 0.464029500 0.561876240 0.844989630 0.228521420 0.942646040 0.099076180 0.465069580 0.692934900 0.095020580 0.229403730 0.814901160 0.348366830 0.307109730 0.063052880 0.349044010 0.384942660 0.444079300 0.598389780 0.307144350 0.192837430 0.599236250 0.383177870 0.317928120 0.354565210 0.540691170 0.434893820 0.605648000 0.538575480 0.309085560 0.350693880 0.458297040 0.066597760 0.344914730 0.229075000 0.441971830 0.600529360 0.458921450 0.194804950 0.594964040 0.228707160 0.313956220 0.348428610 0.307458740 0.564479480 0.349567770 0.383726430 0.939472730 0.598565900 0.307885320 0.693424710 0.599257300 0.385877890 0.812278420 0.348571650 0.536792960 0.950588550 0.597057010 0.540197990 0.822775260 0.349645960 0.463841950 0.562577900 0.344931940 0.228501350 0.942759260 0.600104290 0.464392440 0.692465080 0.594909810 0.229259930 0.814895210 0.598645580 0.659561660 0.742846600 0.358528790 0.593853520 0.519507470 0.111837660 0.589569150 0.211438220 0.333899690 0.177825890 0.541179900 0.083628310 0.176915330 0.215916580 0.362420940 0.588739000 0.046596140 0.128882640 0.598760980 0.753992410 0.333735370 0.176961020 0.041132510 0.083930030 0.178606420 0.714471610 0.853000150 0.594253890 0.525964700 0.614307910 0.589837930 0.211009780 0.833770130 0.178122290 0.541484870 0.583928670 0.177064620 0.215850980 0.862029600 0.589408300 0.044569740 0.594272080 0.594840080 0.742671220 0.833885190 0.177001250 0.041069370 0.583790250 0.178375690 0.714676430 0.012015140 0.593538160 0.151104210 0.933080740 0.174758190 0.601602000 0.182719280 0.173346240 0.155849300 0.262229570 0.593598850 0.106158530 0.034284760 0.623780740 0.730820030 0.932897160 0.173451640 0.101231270 0.183417800 0.175030790 0.654579140 0.944173130 0.621512930 0.522221350 0.513408240 0.593902490 0.151430470 0.433102520 0.174431920 0.601346410 0.682935810 0.173487920 0.155708080 0.762336300 0.593923030 0.104940430 0.432825950 0.173430600 0.101219390 0.683216510 0.174932630 0.654669620 0.448355800 0.726417070 0.644878850 0.453153910 0.683449290 0.641546570 0.800813790 0.674780000 0.721312770 0.362747390 0.678831880 0.391798660 0.557808340 0.680499170 0.879080490 0.125010760 0.668367730 0.552876650 0.444405920 0.784899940 0.650309130 0.573055300 0.764507480 0.520101320 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) 0.84835116 0.30713340 0.06300477 0.84871788 0.38513778 0.44455625 0.09830401 0.30701537 0.19289165 0.09848780 0.38313418 0.31790793 0.85579113 0.54138782 0.43653008 0.10387996 0.53748218 0.30769986 0.84873300 0.45833783 0.06555893 0.84493107 0.22931921 0.44212634 0.09949176 0.45832174 0.19282564 0.09479967 0.22857707 0.31397336 0.33154086 0.65781287 0.52862498 0.84877682 0.30768146 0.56458223 0.84908409 0.38362820 0.93897068 0.09867119 0.30810727 0.69378132 0.09945561 0.38620758 0.81261573 0.84872717 0.53722533 0.94901880 0.09923695 0.54174813 0.82313677 0.85009672 0.46402950 0.56187624 0.84498963 0.22852142 0.94264604 0.09907618 0.46506958 0.69293490 0.09502058 0.22940373 0.81490116 0.34836683 0.30710973 0.06305288 0.34904401 0.38494266 0.44407930 0.59838978 0.30714435 0.19283743 0.59923625 0.38317787 0.31792812 0.35456521 0.54069117 0.43489382 0.60564800 0.53857548 0.30908556 0.35069388 0.45829704 0.06659776 0.34491473 0.22907500 0.44197183 0.60052936 0.45892145 0.19480495 0.59496404 0.22870716 0.31395622 0.34842861 0.30745874 0.56447948 0.34956777 0.38372643 0.93947273 0.59856590 0.30788532 0.69342471 0.59925730 0.38587789 0.81227842 0.34857165 0.53679296 0.95058855 0.59705701 0.54019799 0.82277526 0.34964596 0.46384195 0.56257790 0.34493194 0.22850135 0.94275926 0.60010429 0.46439244 0.69246508 0.59490981 0.22925993 0.81489521 0.59864558 0.65956166 0.74284660 0.35852879 0.59385352 0.51950747 0.11183766 0.58956915 0.21143822 0.33389969 0.17782589 0.54117990 0.08362831 0.17691533 0.21591658 0.36242094 0.58873900 0.04659614 0.12888264 0.59876098 0.75399241 0.33373537 0.17696102 0.04113251 0.08393003 0.17860642 0.71447161 0.85300015 0.59425389 0.52596470 0.61430791 0.58983793 0.21100978 0.83377013 0.17812229 0.54148487 0.58392867 0.17706462 0.21585098 0.86202960 0.58940830 0.04456974 0.59427208 0.59484008 0.74267122 0.83388519 0.17700125 0.04106937 0.58379025 0.17837569 0.71467643 0.01201514 0.59353816 0.15110421 0.93308074 0.17475819 0.60160200 0.18271928 0.17334624 0.15584930 0.26222957 0.59359885 0.10615853 0.03428476 0.62378074 0.73082003 0.93289716 0.17345164 0.10123127 0.18341780 0.17503079 0.65457914 0.94417313 0.62151293 0.52222135 0.51340824 0.59390249 0.15143047 0.43310252 0.17443192 0.60134641 0.68293581 0.17348792 0.15570808 0.76233630 0.59392303 0.10494043 0.43282595 0.17343060 0.10121939 0.68321651 0.17493263 0.65466962 0.44835580 0.72641707 0.64487885 0.45315391 0.68344929 0.64154657 0.80081379 0.67478000 0.72131277 0.36274739 0.67883188 0.39179866 0.55780834 0.68049917 0.87908049 0.12501076 0.66836773 0.55287665 0.44440592 0.78489994 0.65030913 0.57305530 0.76450748 0.52010132 position of ions in cartesian coordinates (Angst): 6.50099977 7.77852192 0.68279907 6.50380999 9.75407644 4.81777167 0.75331346 7.77553266 2.09041696 0.75472186 9.70333287 3.44525089 6.55801301 13.71129621 4.73078997 0.79604252 13.61238119 3.33462338 6.50392585 11.60795555 0.71047917 6.47479128 5.80778418 4.79143810 0.76241531 11.60754805 2.08970160 0.72645935 5.78898859 3.40261094 2.54063076 16.65990031 5.72884635 6.50426165 7.79240219 6.11852442 6.50661629 9.71584452 10.17586939 0.75612720 7.80318634 7.51868855 0.76213828 9.78117041 8.80652795 6.50388118 13.60587615 10.28476348 0.76046267 13.72042149 8.92054719 6.51437618 11.75210392 6.08919890 6.47524003 5.78757919 10.21570022 0.75923067 11.77844520 7.50951567 0.72815221 5.80992475 8.83129575 2.66956985 7.77792244 0.68332045 2.67475915 9.74913480 4.81260283 4.58552072 7.77879924 2.08982937 4.59200731 9.70443937 3.44546970 2.71706866 13.69365271 4.71305740 4.64114119 13.64007032 3.34964058 2.68740227 11.60692249 0.72173724 2.64311607 5.80159927 4.78976363 4.60191654 11.62273643 2.11115189 4.55926893 5.79228328 3.40242518 2.67004328 7.78676154 6.11741089 2.67877278 9.71833231 10.18131024 4.58687035 7.79756519 7.51482387 4.59216862 9.77282062 8.80287243 2.67113941 13.59492586 10.30177527 4.57530757 13.68116233 8.91662941 2.67937196 11.74735399 6.09680297 2.64324795 5.78707089 10.21692722 4.59865918 11.76129581 7.50442411 4.55885337 5.80628284 8.83123126 4.58748094 16.70419051 8.05042174 2.74744197 15.04005302 5.63003752 0.85702317 14.93154621 2.29141096 2.55870671 4.50365406 5.86490728 0.64085210 4.48059303 2.33994412 2.77726791 14.91052166 0.50497448 0.98764056 15.16434033 8.17121179 2.55744751 4.48175018 0.44576371 0.64316421 4.52342191 7.74291460 6.53662545 15.05019287 5.70001620 4.70750295 14.93835338 2.28676785 6.38926388 4.51116074 5.86821232 4.47470379 4.48437398 2.33923319 6.60581903 14.92747249 0.48301386 4.55396638 15.06503883 8.04852111 6.39014560 4.48276906 0.44507944 4.47364306 4.51757840 7.74513429 0.09207322 15.03206615 1.63755561 7.15029102 4.42596087 6.51971729 1.40019611 4.39020154 1.68897938 2.00949142 15.03360319 1.15046759 0.26272754 15.79799578 7.92008668 7.14888423 4.39287092 1.09706959 1.40554894 4.43286479 7.09384433 7.23529311 15.74056077 5.65944855 3.93429868 15.04129324 1.64109138 3.31890792 4.41769769 6.51694740 5.23340541 4.39378976 1.68744895 5.84185930 15.04181344 1.13726672 3.31678854 4.39233806 1.09694085 5.23555644 4.43037877 7.09482489 3.43579533 18.39738400 6.98871977 3.47256373 17.30917341 6.95260698 6.13671615 17.08961324 7.81705403 2.77976952 17.19223196 4.24602395 4.27454109 17.23445808 9.52682383 0.95796995 16.92721480 5.99166800 3.40552701 19.87853286 7.04756912 4.39138007 19.36206934 5.63647323 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 4216 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2098633E+04 (-0.1159947E+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 = 22476.08695551 -Hartree energ DENC = -36659.03655530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76279968 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01251604 eigenvalues EBANDS = -528.27974788 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.63332094 eV energy without entropy = 2098.62080490 energy(sigma->0) = 2098.62914892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2237459E+04 (-0.2147881E+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 = 22476.08695551 -Hartree energ DENC = -36659.03655530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76279968 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00779080 eigenvalues EBANDS = -2765.73413810 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.82579452 eV energy without entropy = -138.83358532 energy(sigma->0) = -138.82839145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3250780E+03 (-0.3196004E+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 = 22476.08695551 -Hartree energ DENC = -36659.03655530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76279968 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03178259 eigenvalues EBANDS = -3090.77254198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.90377178 eV energy without entropy = -463.87198920 energy(sigma->0) = -463.89317759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1311523E+02 (-0.1306333E+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 = 22476.08695551 -Hartree energ DENC = -36659.03655530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76279968 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03042525 eigenvalues EBANDS = -3103.88912574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.01899820 eV energy without entropy = -476.98857295 energy(sigma->0) = -477.00885645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4968313E+00 (-0.4965737E+00) number of electron 325.9999933 magnetization augmentation part 12.3169709 magnetization Broyden mixing: rms(total) = 0.43252E+01 rms(broyden)= 0.43222E+01 rms(prec ) = 0.45255E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -36659.03655530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76279968 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03052885 eigenvalues EBANDS = -3104.38585340 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.51582946 eV energy without entropy = -477.48530061 energy(sigma->0) = -477.50565318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2527765E+02 (-0.1467538E+02) number of electron 325.9999959 magnetization augmentation part 7.8969634 magnetization Broyden mixing: rms(total) = 0.41895E+01 rms(broyden)= 0.41873E+01 rms(prec ) = 0.45963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5266 0.5266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37049.27303228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.81411770 PAW double counting = 19965.50861924 -19296.99023919 entropy T*S EENTRO = 0.01935834 eigenvalues EBANDS = -2709.28583580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.23818227 eV energy without entropy = -452.25754061 energy(sigma->0) = -452.24463505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1865160E+01 (-0.1294223E+02) number of electron 325.9999947 magnetization augmentation part 9.5995205 magnetization Broyden mixing: rms(total) = 0.21922E+01 rms(broyden)= 0.21891E+01 rms(prec ) = 0.23277E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7577 1.1595 0.3559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37083.74446490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.39463061 PAW double counting = 23477.80244846 -22807.39246449 entropy T*S EENTRO = -0.02259840 eigenvalues EBANDS = -2677.10972359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.10334259 eV energy without entropy = -454.08074419 energy(sigma->0) = -454.09580979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6461310E+01 (-0.9691941E+00) number of electron 325.9999948 magnetization augmentation part 9.6421762 magnetization Broyden mixing: rms(total) = 0.13634E+01 rms(broyden)= 0.13633E+01 rms(prec ) = 0.14969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1148 0.3968 0.9537 1.9937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37133.07099162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.20845839 PAW double counting = 29036.47587958 -28367.00611819 entropy T*S EENTRO = -0.01292538 eigenvalues EBANDS = -2625.20516476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.64203226 eV energy without entropy = -447.62910688 energy(sigma->0) = -447.63772380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.9361864E+00 (-0.1570228E+01) number of electron 325.9999938 magnetization augmentation part 8.8281511 magnetization Broyden mixing: rms(total) = 0.11949E+01 rms(broyden)= 0.11844E+01 rms(prec ) = 0.12517E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 1.9771 0.9674 0.3875 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37160.18087709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50642895 PAW double counting = 34840.79445025 -34172.48544544 entropy T*S EENTRO = 0.02043282 eigenvalues EBANDS = -2602.32966509 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.70584588 eV energy without entropy = -446.72627870 energy(sigma->0) = -446.71265682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.7654323E+00 (-0.4521210E+00) number of electron 325.9999938 magnetization augmentation part 8.8320316 magnetization Broyden mixing: rms(total) = 0.10743E+01 rms(broyden)= 0.10735E+01 rms(prec ) = 0.11254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8312 1.9273 0.9661 0.3951 0.4338 0.4338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37161.90498364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.53002038 PAW double counting = 34940.64640274 -34272.09183900 entropy T*S EENTRO = 0.03461545 eigenvalues EBANDS = -2600.12345920 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94041355 eV energy without entropy = -445.97502899 energy(sigma->0) = -445.95195203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.4955210E+00 (-0.3378480E-01) number of electron 325.9999940 magnetization augmentation part 8.8429017 magnetization Broyden mixing: rms(total) = 0.97628E+00 rms(broyden)= 0.97599E+00 rms(prec ) = 0.10337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 1.6652 1.0646 1.0646 0.9337 0.3946 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37160.36196706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39064677 PAW double counting = 34639.97421073 -33971.17732340 entropy T*S EENTRO = 0.01147213 eigenvalues EBANDS = -2601.25076146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44489256 eV energy without entropy = -445.45636469 energy(sigma->0) = -445.44871661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1169611E+01 (-0.2535890E+00) number of electron 325.9999948 magnetization augmentation part 9.5750071 magnetization Broyden mixing: rms(total) = 0.91420E+00 rms(broyden)= 0.90260E+00 rms(prec ) = 0.10092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 2.2331 1.0250 1.0250 0.8055 0.8055 0.3711 0.3711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37160.30856093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.52286172 PAW double counting = 33500.94750817 -32831.41859515 entropy T*S EENTRO = -0.02430674 eigenvalues EBANDS = -2599.96301861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27528183 eV energy without entropy = -444.25097509 energy(sigma->0) = -444.26717958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.2434961E+00 (-0.1042369E+01) number of electron 325.9999937 magnetization augmentation part 8.9260877 magnetization Broyden mixing: rms(total) = 0.59055E+00 rms(broyden)= 0.57820E+00 rms(prec ) = 0.63450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8967 2.2987 1.1246 1.1246 0.6989 0.5976 0.5976 0.3814 0.3502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37162.24020651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06563772 PAW double counting = 34710.68605199 -34041.30931174 entropy T*S EENTRO = 0.00370096 eigenvalues EBANDS = -2599.69348010 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51877796 eV energy without entropy = -444.52247892 energy(sigma->0) = -444.52001161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.4504699E+00 (-0.5132211E-01) number of electron 325.9999941 magnetization augmentation part 9.0663448 magnetization Broyden mixing: rms(total) = 0.18829E+00 rms(broyden)= 0.18795E+00 rms(prec ) = 0.20805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 2.3442 1.2252 1.2252 1.0129 0.7394 0.5777 0.5777 0.3679 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37165.05592587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93181871 PAW double counting = 34525.49061583 -33855.97508083 entropy T*S EENTRO = -0.01886892 eigenvalues EBANDS = -2596.40969667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06830802 eV energy without entropy = -444.04943910 energy(sigma->0) = -444.06201838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3753450E-02 (-0.8563249E-02) number of electron 325.9999943 magnetization augmentation part 9.2179846 magnetization Broyden mixing: rms(total) = 0.18568E+00 rms(broyden)= 0.18291E+00 rms(prec ) = 0.19368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 2.3058 1.6078 1.6078 0.8987 0.8208 0.8208 0.5570 0.5570 0.3698 0.3698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37167.55032985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91884611 PAW double counting = 34626.73332063 -33957.17314388 entropy T*S EENTRO = -0.05693585 eigenvalues EBANDS = -2593.91264835 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07206147 eV energy without entropy = -444.01512562 energy(sigma->0) = -444.05308285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3177476E-01 (-0.2182016E-02) number of electron 325.9999943 magnetization augmentation part 9.2588977 magnetization Broyden mixing: rms(total) = 0.23889E+00 rms(broyden)= 0.23825E+00 rms(prec ) = 0.26232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0308 2.3926 1.7406 1.7406 0.9679 0.9679 1.0005 0.5541 0.5541 0.6823 0.3690 0.3690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37172.32940894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03766404 PAW double counting = 34772.27778439 -34102.73191265 entropy T*S EENTRO = -0.06621025 eigenvalues EBANDS = -2589.26058254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10383623 eV energy without entropy = -444.03762598 energy(sigma->0) = -444.08176615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2679037E-01 (-0.1289761E-02) number of electron 325.9999942 magnetization augmentation part 9.1532552 magnetization Broyden mixing: rms(total) = 0.39859E-01 rms(broyden)= 0.33602E-01 rms(prec ) = 0.35769E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 2.3257 1.7999 1.7999 1.2011 1.2011 0.9586 0.9586 0.5556 0.5556 0.6509 0.3690 0.3690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37174.44662225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19590702 PAW double counting = 34871.19167454 -34201.65257699 entropy T*S EENTRO = -0.03757585 eigenvalues EBANDS = -2587.29668205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07704586 eV energy without entropy = -444.03947001 energy(sigma->0) = -444.06452057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2242731E-01 (-0.6489033E-03) number of electron 325.9999943 magnetization augmentation part 9.2260745 magnetization Broyden mixing: rms(total) = 0.15513E+00 rms(broyden)= 0.15456E+00 rms(prec ) = 0.17132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0922 2.5724 2.1415 1.7174 1.7174 0.8931 0.8931 0.9009 0.9009 0.5508 0.5508 0.6225 0.3689 0.3689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37176.22837871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22537742 PAW double counting = 34850.88043323 -34181.32630886 entropy T*S EENTRO = -0.06001508 eigenvalues EBANDS = -2585.55941089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09947317 eV energy without entropy = -444.03945808 energy(sigma->0) = -444.07946814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1215338E-01 (-0.5308613E-03) number of electron 325.9999941 magnetization augmentation part 9.1331104 magnetization Broyden mixing: rms(total) = 0.56029E-01 rms(broyden)= 0.52806E-01 rms(prec ) = 0.58520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 3.0150 2.4108 1.4498 1.4498 1.0648 1.0648 0.9164 0.8155 0.8155 0.5525 0.5525 0.3689 0.3689 0.5501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37176.81736780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30230731 PAW double counting = 34890.61388798 -34221.07343094 entropy T*S EENTRO = -0.03131404 eigenvalues EBANDS = -2585.05023203 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08731979 eV energy without entropy = -444.05600575 energy(sigma->0) = -444.07688178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.7974595E-02 (-0.1988844E-03) number of electron 325.9999942 magnetization augmentation part 9.1588415 magnetization Broyden mixing: rms(total) = 0.10074E-01 rms(broyden)= 0.96825E-02 rms(prec ) = 0.11426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0904 2.6133 2.6133 1.5635 1.5635 1.1349 1.1349 0.5524 0.5524 0.8767 0.8767 0.7865 0.7865 0.3689 0.3689 0.5643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37177.88346940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31066091 PAW double counting = 34899.99813230 -34230.45728619 entropy T*S EENTRO = -0.04135676 eigenvalues EBANDS = -2583.99080497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09529439 eV energy without entropy = -444.05393763 energy(sigma->0) = -444.08150880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1093073E-02 (-0.8196544E-04) number of electron 325.9999942 magnetization augmentation part 9.1717366 magnetization Broyden mixing: rms(total) = 0.31458E-01 rms(broyden)= 0.31328E-01 rms(prec ) = 0.35105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 2.8260 2.2061 1.6192 1.6192 1.1335 1.1335 0.5521 0.5521 0.8822 0.8822 0.8414 0.7449 0.7449 0.3689 0.3689 0.5290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37177.78362267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29107178 PAW double counting = 34883.71464857 -34214.17193584 entropy T*S EENTRO = -0.04482889 eigenvalues EBANDS = -2584.07055012 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09638746 eV energy without entropy = -444.05155857 energy(sigma->0) = -444.08144449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.9862864E-04 (-0.2376614E-04) number of electron 325.9999942 magnetization augmentation part 9.1533732 magnetization Broyden mixing: rms(total) = 0.10401E-01 rms(broyden)= 0.97469E-02 rms(prec ) = 0.10865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 3.1954 2.4298 2.0232 1.2666 1.2666 1.1599 1.1599 1.2545 0.9527 0.9527 0.5526 0.5526 0.3689 0.3689 0.6808 0.6808 0.5831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37178.05467890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31086475 PAW double counting = 34893.38326299 -34223.84757744 entropy T*S EENTRO = -0.03847315 eigenvalues EBANDS = -2583.81851680 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09628883 eV energy without entropy = -444.05781568 energy(sigma->0) = -444.08346445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2517240E-02 (-0.5320635E-04) number of electron 325.9999942 magnetization augmentation part 9.1597799 magnetization Broyden mixing: rms(total) = 0.91156E-02 rms(broyden)= 0.90509E-02 rms(prec ) = 0.10163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 3.3834 2.6768 2.0282 1.5156 1.5156 1.2639 1.0782 1.0782 0.5526 0.5526 0.8320 0.8320 0.8481 0.3689 0.3689 0.6733 0.6733 0.5817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37178.87517132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32303363 PAW double counting = 34890.22520176 -34220.69158103 entropy T*S EENTRO = -0.04124139 eigenvalues EBANDS = -2583.00787744 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09880607 eV energy without entropy = -444.05756468 energy(sigma->0) = -444.08505894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4981397E-03 (-0.1069141E-04) number of electron 325.9999942 magnetization augmentation part 9.1571730 magnetization Broyden mixing: rms(total) = 0.31168E-02 rms(broyden)= 0.30782E-02 rms(prec ) = 0.34743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2010 3.9788 2.7656 2.4357 1.5581 1.5581 0.9422 0.9422 0.9938 0.9938 1.0090 1.0090 0.5526 0.5526 0.8790 0.3689 0.3689 0.6631 0.6631 0.5836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.04769917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32123166 PAW double counting = 34890.16321079 -34220.63055617 entropy T*S EENTRO = -0.04019186 eigenvalues EBANDS = -2582.83412917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09930421 eV energy without entropy = -444.05911235 energy(sigma->0) = -444.08590692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4167746E-03 (-0.6996859E-05) number of electron 325.9999942 magnetization augmentation part 9.1567513 magnetization Broyden mixing: rms(total) = 0.15385E-02 rms(broyden)= 0.15048E-02 rms(prec ) = 0.16397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 4.6088 2.6710 2.4003 1.6410 1.6410 1.0680 1.0680 1.0834 1.0834 0.5526 0.5526 0.8879 0.8879 0.9176 0.9176 0.3689 0.3689 0.6654 0.6654 0.5823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.17370621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32042393 PAW double counting = 34888.24040949 -34218.70850835 entropy T*S EENTRO = -0.03986360 eigenvalues EBANDS = -2582.70730597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09972098 eV energy without entropy = -444.05985739 energy(sigma->0) = -444.08643312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1432 total energy-change (2. order) :-0.1605876E-03 (-0.2525582E-05) number of electron 325.9999942 magnetization augmentation part 9.1554444 magnetization Broyden mixing: rms(total) = 0.31738E-02 rms(broyden)= 0.31489E-02 rms(prec ) = 0.34502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 5.4395 2.7501 2.1827 2.1827 1.4927 1.4927 1.2853 0.9999 0.9999 0.9611 0.9611 0.9343 0.9343 0.5526 0.5526 0.3689 0.3689 0.8381 0.6734 0.6734 0.5851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.22318302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31988621 PAW double counting = 34887.85411064 -34218.32128044 entropy T*S EENTRO = -0.03933658 eigenvalues EBANDS = -2582.65890811 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09988157 eV energy without entropy = -444.06054499 energy(sigma->0) = -444.08676938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.1693219E-03 (-0.1390266E-05) number of electron 325.9999942 magnetization augmentation part 9.1562896 magnetization Broyden mixing: rms(total) = 0.14457E-02 rms(broyden)= 0.14436E-02 rms(prec ) = 0.15845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 6.6964 2.9326 2.2795 2.2795 1.4787 1.4787 1.0623 1.0623 1.3390 0.5526 0.5526 0.9662 0.9662 0.9659 0.9659 0.3689 0.3689 0.8743 0.8743 0.6723 0.6723 0.5845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.25738361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31634386 PAW double counting = 34886.26740529 -34216.73241053 entropy T*S EENTRO = -0.03958502 eigenvalues EBANDS = -2582.62325061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10005089 eV energy without entropy = -444.06046587 energy(sigma->0) = -444.08685589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.5428521E-04 (-0.5587264E-06) number of electron 325.9999942 magnetization augmentation part 9.1564247 magnetization Broyden mixing: rms(total) = 0.11570E-02 rms(broyden)= 0.11566E-02 rms(prec ) = 0.12834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 6.8697 2.9416 2.3820 1.9285 1.9285 1.5398 1.5398 1.0577 1.0577 0.5526 0.5526 0.9554 0.9554 0.8764 0.8764 0.9256 0.9256 0.3689 0.3689 0.7831 0.6713 0.6713 0.5844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.27670925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31576303 PAW double counting = 34886.35162542 -34216.81610286 entropy T*S EENTRO = -0.03960062 eigenvalues EBANDS = -2582.60391061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10010518 eV energy without entropy = -444.06050455 energy(sigma->0) = -444.08690497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1969821E-04 (-0.4183816E-06) number of electron 325.9999942 magnetization augmentation part 9.1567707 magnetization Broyden mixing: rms(total) = 0.39998E-03 rms(broyden)= 0.38654E-03 rms(prec ) = 0.42175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 7.0562 2.9419 2.5418 2.1769 1.5225 1.5225 1.5132 1.0766 1.0766 0.9732 0.9732 0.9777 0.9777 0.5526 0.5526 0.8852 0.8852 0.9057 0.9057 0.3689 0.3689 0.6720 0.6720 0.5846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.29437447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31613239 PAW double counting = 34886.89131547 -34217.35568079 entropy T*S EENTRO = -0.03974740 eigenvalues EBANDS = -2582.58659979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10012488 eV energy without entropy = -444.06037747 energy(sigma->0) = -444.08687574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1337569E-04 (-0.1720724E-06) number of electron 325.9999942 magnetization augmentation part 9.1570161 magnetization Broyden mixing: rms(total) = 0.48180E-03 rms(broyden)= 0.47515E-03 rms(prec ) = 0.52423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 7.1336 2.7471 2.7471 2.3191 1.4481 1.4481 1.3073 1.3073 1.0950 1.0950 1.1012 1.1012 1.0813 0.5526 0.5526 0.8984 0.8984 0.9090 0.9090 0.3689 0.3689 0.8459 0.6712 0.6712 0.5845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.29955389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31594362 PAW double counting = 34886.71221293 -34217.17647819 entropy T*S EENTRO = -0.03984097 eigenvalues EBANDS = -2582.58125147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10013825 eV energy without entropy = -444.06029728 energy(sigma->0) = -444.08685793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1439553E-04 (-0.1654320E-06) number of electron 325.9999942 magnetization augmentation part 9.1570441 magnetization Broyden mixing: rms(total) = 0.56683E-03 rms(broyden)= 0.56593E-03 rms(prec ) = 0.62577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 7.2125 2.9721 2.9721 2.3239 1.6718 1.6718 1.4960 1.4960 1.0943 1.0943 1.0155 1.0155 0.9648 0.9648 0.5526 0.5526 0.9350 0.9350 0.3689 0.3689 0.9252 0.9252 0.6715 0.6715 0.5845 0.7172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.30844164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31602411 PAW double counting = 34886.87759684 -34217.34205581 entropy T*S EENTRO = -0.03986027 eigenvalues EBANDS = -2582.57224561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10015265 eV energy without entropy = -444.06029238 energy(sigma->0) = -444.08686589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1187056E-04 (-0.5877575E-07) number of electron 325.9999942 magnetization augmentation part 9.1570854 magnetization Broyden mixing: rms(total) = 0.64821E-03 rms(broyden)= 0.64788E-03 rms(prec ) = 0.72233E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 7.4523 2.9584 2.9584 2.2105 2.2105 1.5472 1.5472 1.1961 1.1961 1.4816 1.0685 1.0685 0.5526 0.5526 0.9165 0.9165 0.9760 0.9760 0.3689 0.3689 0.9164 0.9164 0.8597 0.8597 0.5845 0.6716 0.6716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.31789401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31617333 PAW double counting = 34887.11684921 -34217.58143671 entropy T*S EENTRO = -0.03988002 eigenvalues EBANDS = -2582.56280603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10016452 eV energy without entropy = -444.06028449 energy(sigma->0) = -444.08687118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5747774E-05 (-0.6030323E-07) number of electron 325.9999942 magnetization augmentation part 9.1570854 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22476.08695551 -Hartree energ DENC = -37179.31995663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31611758 PAW double counting = 34886.98413558 -34217.44877134 entropy T*S EENTRO = -0.03982720 eigenvalues EBANDS = -2582.56069798 atomic energy EATOM = 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-.168E+02 -.433E+02 0.264E-03 -.425E-02 0.118E-02 0.194E+03 -.743E+03 0.453E+02 -.233E+03 0.755E+03 -.373E+02 0.389E+02 -.121E+02 -.821E+01 -.554E-03 -.475E-02 -.148E-06 0.117E+03 -.842E+03 -.170E+03 -.121E+03 0.855E+03 0.175E+03 0.409E+01 -.131E+02 -.579E+01 -.374E-02 0.136E-02 0.612E-02 -.177E+03 -.746E+03 0.259E+03 0.183E+03 0.746E+03 -.267E+03 -.582E+01 0.268E+00 0.797E+01 0.437E-02 -.352E-02 -.605E-02 ----------------------------------------------------------------------------------------------- -.674E+02 0.134E+02 0.121E+02 -.284E-12 0.909E-12 0.568E-13 0.675E+02 -.133E+02 -.121E+02 -.124E-02 -.554E-01 0.271E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50100 7.77852 0.68280 -0.000670 -0.007116 -0.005726 6.50381 9.75408 4.81777 0.008731 -0.001943 0.020409 0.75331 7.77553 2.09042 0.000401 -0.001921 0.008555 0.75472 9.70333 3.44525 0.006333 0.006153 -0.010945 6.55801 13.71130 4.73079 0.002483 -0.022291 -0.003040 0.79604 13.61238 3.33462 0.003139 0.005856 -0.006398 6.50393 11.60796 0.71048 0.036710 0.063492 -0.054603 6.47479 5.80778 4.79144 0.002214 0.000556 0.006462 0.76242 11.60755 2.08970 0.010189 0.028354 0.034037 0.72646 5.78899 3.40261 0.001669 0.000934 -0.007076 2.54063 16.65990 5.72885 0.193958 -0.078718 0.109117 6.50426 7.79240 6.11852 -0.002694 0.000318 -0.009619 6.50662 9.71584 10.17587 0.000319 -0.003840 0.016816 0.75613 7.80319 7.51869 0.003706 0.009411 0.007061 0.76214 9.78117 8.80653 0.003102 0.036198 -0.032469 6.50388 13.60588 10.28476 0.038582 0.009128 0.002812 0.76046 13.72042 8.92055 0.039260 -0.221974 0.120726 6.51438 11.75210 6.08920 0.005536 0.004558 0.036011 6.47524 5.78758 10.21570 -0.001611 0.001252 0.009559 0.75923 11.77845 7.50952 0.005740 0.008334 0.014731 0.72815 5.80992 8.83130 0.001049 -0.001892 -0.003545 2.66957 7.77792 0.68332 -0.000649 -0.003791 -0.004717 2.67476 9.74913 4.81260 -0.009567 0.043251 0.042153 4.58552 7.77880 2.08983 -0.000204 -0.013259 0.007087 4.59201 9.70444 3.44547 -0.008850 0.006623 -0.015119 2.71707 13.69365 4.71306 -0.017040 -0.378199 -0.228325 4.64114 13.64007 3.34964 0.006261 -0.027271 -0.025671 2.68740 11.60692 0.72174 -0.012547 0.022183 -0.029272 2.64312 5.80160 4.78976 0.002112 0.007589 0.006883 4.60192 11.62274 2.11115 0.002795 0.022349 -0.001259 4.55927 5.79228 3.40243 0.000213 -0.001653 -0.005728 2.67004 7.78676 6.11741 0.004074 0.023486 -0.018340 2.67877 9.71833 10.18131 -0.002642 -0.009107 0.008636 4.58687 7.79757 7.51482 -0.000368 0.006510 0.014427 4.59217 9.77282 8.80287 -0.006817 0.000224 -0.015201 2.67114 13.59493 10.30178 0.016560 -0.033690 0.061236 4.57531 13.68116 8.91663 0.001884 -0.180111 0.123887 2.67937 11.74735 6.09680 -0.015330 0.023248 0.003420 2.64325 5.78707 10.21693 0.002742 -0.000625 0.006854 4.59866 11.76130 7.50442 -0.016378 -0.024181 -0.011833 4.55885 5.80628 8.83123 0.003016 0.002546 -0.008087 4.58748 16.70419 8.05042 -0.181295 -0.109986 -0.046195 2.74744 15.04005 5.63004 -0.149211 0.081798 0.286574 0.85702 14.93155 2.29141 -0.026075 0.015533 0.002586 2.55871 4.50365 5.86491 0.004433 -0.002237 -0.001624 0.64085 4.48059 2.33994 0.003878 -0.007701 0.003516 2.77727 14.91052 0.50497 -0.016580 0.000217 0.006012 0.98764 15.16434 8.17121 -0.614510 0.666466 -0.326955 2.55745 4.48175 0.44576 0.004657 -0.008474 -0.002261 0.64316 4.52342 7.74291 0.004772 -0.012061 0.002243 6.53663 15.05019 5.70002 0.036569 0.002702 0.004547 4.70750 14.93835 2.28677 -0.011449 0.027733 -0.014390 6.38926 4.51116 5.86821 0.003620 -0.004761 -0.003277 4.47470 4.48437 2.33923 0.004373 -0.008732 0.002997 6.60582 14.92747 0.48301 -0.030754 0.027958 0.019136 4.55397 15.06504 8.04852 0.025482 0.081451 -0.024138 6.39015 4.48277 0.44508 0.003930 -0.009274 -0.003281 4.47364 4.51758 7.74513 0.005501 -0.007554 0.003480 0.09207 15.03207 1.63756 0.009854 -0.028429 0.021067 7.15029 4.42596 6.51972 -0.000846 0.004109 -0.002282 1.40020 4.39020 1.68898 -0.001401 0.003629 0.001014 2.00949 15.03360 1.15047 0.020775 -0.004072 -0.010349 0.26273 15.79800 7.92009 0.484151 -0.550057 0.291730 7.14888 4.39287 1.09707 -0.001198 0.003428 -0.001737 1.40555 4.43286 7.09384 -0.000199 0.000847 -0.000689 7.23529 15.74056 5.65945 -0.096314 -0.014596 -0.059544 3.93430 15.04129 1.64109 0.010409 -0.016068 0.037262 3.31891 4.41770 6.51695 0.000590 0.005460 -0.001444 5.23341 4.39379 1.68745 -0.001004 0.004672 0.001925 5.84186 15.04181 1.13727 0.006798 -0.000035 -0.010741 3.31679 4.39234 1.09694 -0.001468 0.004010 -0.000511 5.23556 4.43038 7.09482 -0.000830 0.002049 0.001162 3.43580 18.39738 6.98872 -0.089618 -0.611910 0.048104 3.47256 17.30917 6.95261 0.050993 0.234672 0.180964 6.13672 17.08961 7.81705 -0.107096 0.010800 -0.024066 2.77977 17.19223 4.24602 -0.027422 0.179258 -0.001605 4.27454 17.23446 9.52682 0.095941 -0.035842 -0.002952 0.95797 16.92721 5.99167 0.028448 -0.033190 -0.200141 3.40553 19.87853 7.04757 0.272621 0.152206 -0.378353 4.39138 19.36207 5.63647 -0.027938 0.635012 0.038313 ----------------------------------------------------------------------------------- total drift: 0.019828 0.001369 -0.007633 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1001702656 eV energy without entropy= -444.0603430685 energy(sigma->0) = -444.08689453 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.927 0.061 1.711 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.923 0.165 1.793 6 0.710 0.923 0.151 1.785 7 0.726 0.937 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.722 10 0.706 0.916 0.148 1.771 11 0.629 0.954 0.482 2.064 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.925 0.057 1.707 15 0.724 0.921 0.060 1.704 16 0.711 0.923 0.151 1.785 17 0.706 0.923 0.169 1.798 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.912 0.054 1.693 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.724 0.925 0.057 1.707 25 0.723 0.933 0.062 1.719 26 0.703 0.924 0.176 1.803 27 0.711 0.922 0.152 1.784 28 0.726 0.940 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.726 0.937 0.059 1.721 31 0.706 0.916 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.926 0.152 1.789 37 0.703 0.922 0.175 1.800 38 0.725 0.916 0.055 1.696 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.148 1.770 42 0.627 0.952 0.482 2.061 43 1.236 2.982 0.005 4.224 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.245 2.938 0.009 4.192 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.942 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.978 0.005 4.219 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 0.143 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 0.142 0.005 0.000 0.147 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.131 0.004 0.000 0.135 74 0.962 2.259 0.007 3.228 75 1.472 3.752 0.005 5.229 76 1.474 3.751 0.006 5.231 77 1.474 3.750 0.006 5.230 78 1.471 3.755 0.005 5.231 79 1.499 3.575 0.002 5.076 80 1.501 3.555 0.002 5.058 -------------------------------------------------- tot 61.81 110.38 5.02 177.21 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 804.574 User time (sec): 802.698 System time (sec): 1.876 Elapsed time (sec): 804.662 Maximum memory used (kb): 1613484. Average memory used (kb): N/A Minor page faults: 187649 Major page faults: 0 Voluntary context switches: 8416