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 2024.09.20 00:31:37 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 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.384 0.319- 9 2.33 2 2.35 23 2.35 3 2.36 5 0.858 0.541 0.438- 51 1.65 6 2.37 18 2.37 27 2.38 6 0.106 0.538 0.308- 44 1.68 9 2.36 5 2.37 26 2.37 7 0.852 0.459 0.064- 13 2.34 30 2.36 16 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.347 0.662 0.517- 76 1.61 43 1.66 78 1.67 74 1.74 80 1.85 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.851 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.106 0.542 0.827- 48 1.64 36 2.34 16 2.35 20 2.39 18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.694- 15 2.38 18 2.38 38 2.38 17 2.39 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.445- 4 2.35 25 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.358 0.542 0.434- 43 1.63 27 2.36 6 2.37 38 2.39 27 0.609 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.38 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.193- 25 2.34 28 2.36 7 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 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 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.37 36 0.353 0.536 0.954- 47 1.68 28 2.34 17 2.34 37 2.35 37 0.599 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.465 0.563- 40 2.38 23 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.693- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.594 0.660 0.744- 77 1.59 75 1.60 56 1.63 74 1.71 43 0.368 0.597 0.513- 26 1.63 11 1.66 44 0.110 0.590 0.211- 59 1.01 6 1.68 45 0.335 0.179 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.049- 62 1.01 36 1.68 48 0.142 0.600 0.763- 63 0.98 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.864 0.592 0.533- 66 0.98 5 1.65 52 0.615 0.591 0.213- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.860 0.590 0.045- 70 1.01 16 1.68 56 0.597 0.596 0.746- 42 1.63 37 1.65 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.010 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.050 0.620 0.722- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.935 0.623 0.515- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.431 0.756 0.661- 79 0.96 74 0.443 0.688 0.649- 42 1.71 11 1.74 75 0.789 0.679 0.715- 42 1.60 76 0.304 0.681 0.378- 11 1.61 77 0.546 0.681 0.879- 42 1.59 78 0.139 0.667 0.563- 11 1.67 79 0.428 0.794 0.666- 73 0.96 80 0.573 0.684 0.490- 11 1.85 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) 0.849228140 0.307650100 0.063224500 0.849672300 0.385251330 0.444929950 0.099279660 0.307477590 0.193239990 0.099437930 0.383620320 0.318559970 0.857758440 0.540657080 0.438373940 0.105673120 0.538117430 0.307568130 0.852467600 0.459074830 0.064234120 0.845400640 0.229639710 0.442197240 0.100617340 0.458774700 0.193877340 0.095304330 0.228961690 0.314026890 0.346741970 0.661925760 0.516735840 0.849500950 0.307917070 0.564975790 0.850589220 0.384116250 0.938653110 0.099694920 0.309023720 0.693911410 0.100138270 0.387413580 0.811832120 0.851214030 0.538114260 0.948600850 0.105755200 0.542116130 0.827245850 0.850886850 0.463777360 0.563353960 0.845461050 0.228945780 0.942673970 0.099865150 0.466658540 0.694263160 0.095679670 0.230089670 0.814822900 0.349103950 0.307430010 0.063124530 0.349431570 0.386303060 0.444771210 0.598988280 0.307802810 0.193335050 0.599914010 0.383981710 0.318610300 0.357943700 0.541943500 0.434435430 0.608780320 0.538396060 0.307707630 0.352115020 0.457903580 0.068283800 0.345307720 0.229892910 0.442008440 0.604211850 0.458999370 0.193295700 0.595371020 0.229206200 0.314005530 0.348982600 0.308462830 0.564173790 0.349505600 0.383991050 0.939294550 0.598834380 0.308267020 0.693411440 0.599775320 0.386149680 0.812744860 0.352753120 0.536242830 0.953745610 0.598957440 0.539959340 0.824138550 0.349313160 0.465366610 0.563237820 0.345514190 0.228810860 0.942768190 0.599868610 0.464527380 0.692548260 0.595339100 0.229554610 0.814681860 0.594087030 0.660061090 0.744129190 0.367775040 0.596647330 0.512544450 0.109949670 0.589822550 0.210895380 0.334548310 0.178564600 0.540979030 0.084353890 0.177245860 0.216125790 0.365453570 0.588664280 0.048553140 0.142204640 0.599834830 0.763054360 0.334335830 0.177245260 0.041040080 0.084583950 0.179294260 0.714370070 0.863580970 0.591673340 0.533224930 0.615111030 0.590557350 0.212514860 0.834397470 0.178258220 0.541054340 0.584586520 0.177522000 0.215973800 0.860352170 0.590201260 0.044799480 0.596921510 0.595623150 0.745609720 0.834533920 0.177306220 0.040795260 0.584645550 0.178611840 0.714635160 0.010491450 0.593202140 0.150167290 0.933496080 0.175083600 0.601347910 0.183173220 0.173717640 0.155848290 0.263503250 0.594171480 0.105842110 0.049905440 0.619821930 0.721693500 0.933349470 0.173793220 0.101072570 0.183952880 0.175682000 0.654418690 0.934830650 0.622979830 0.514636300 0.513727740 0.594090610 0.153120460 0.433811050 0.174928300 0.600939930 0.683419270 0.174008790 0.155695590 0.760747320 0.594447580 0.105145350 0.433264390 0.173848100 0.101269320 0.683853680 0.175230070 0.654457410 0.431074900 0.756222680 0.661104510 0.442824870 0.687870530 0.648538670 0.789198810 0.678524850 0.715281140 0.304109170 0.681151420 0.378379440 0.545655780 0.680537760 0.878842130 0.138908690 0.667106600 0.562898570 0.428265130 0.794035810 0.665924360 0.572680630 0.684331570 0.489705130 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) 0.84922814 0.30765010 0.06322450 0.84967230 0.38525133 0.44492995 0.09927966 0.30747759 0.19323999 0.09943793 0.38362032 0.31855997 0.85775844 0.54065708 0.43837394 0.10567312 0.53811743 0.30756813 0.85246760 0.45907483 0.06423412 0.84540064 0.22963971 0.44219724 0.10061734 0.45877470 0.19387734 0.09530433 0.22896169 0.31402689 0.34674197 0.66192576 0.51673584 0.84950095 0.30791707 0.56497579 0.85058922 0.38411625 0.93865311 0.09969492 0.30902372 0.69391141 0.10013827 0.38741358 0.81183212 0.85121403 0.53811426 0.94860085 0.10575520 0.54211613 0.82724585 0.85088685 0.46377736 0.56335396 0.84546105 0.22894578 0.94267397 0.09986515 0.46665854 0.69426316 0.09567967 0.23008967 0.81482290 0.34910395 0.30743001 0.06312453 0.34943157 0.38630306 0.44477121 0.59898828 0.30780281 0.19333505 0.59991401 0.38398171 0.31861030 0.35794370 0.54194350 0.43443543 0.60878032 0.53839606 0.30770763 0.35211502 0.45790358 0.06828380 0.34530772 0.22989291 0.44200844 0.60421185 0.45899937 0.19329570 0.59537102 0.22920620 0.31400553 0.34898260 0.30846283 0.56417379 0.34950560 0.38399105 0.93929455 0.59883438 0.30826702 0.69341144 0.59977532 0.38614968 0.81274486 0.35275312 0.53624283 0.95374561 0.59895744 0.53995934 0.82413855 0.34931316 0.46536661 0.56323782 0.34551419 0.22881086 0.94276819 0.59986861 0.46452738 0.69254826 0.59533910 0.22955461 0.81468186 0.59408703 0.66006109 0.74412919 0.36777504 0.59664733 0.51254445 0.10994967 0.58982255 0.21089538 0.33454831 0.17856460 0.54097903 0.08435389 0.17724586 0.21612579 0.36545357 0.58866428 0.04855314 0.14220464 0.59983483 0.76305436 0.33433583 0.17724526 0.04104008 0.08458395 0.17929426 0.71437007 0.86358097 0.59167334 0.53322493 0.61511103 0.59055735 0.21251486 0.83439747 0.17825822 0.54105434 0.58458652 0.17752200 0.21597380 0.86035217 0.59020126 0.04479948 0.59692151 0.59562315 0.74560972 0.83453392 0.17730622 0.04079526 0.58464555 0.17861184 0.71463516 0.01049145 0.59320214 0.15016729 0.93349608 0.17508360 0.60134791 0.18317322 0.17371764 0.15584829 0.26350325 0.59417148 0.10584211 0.04990544 0.61982193 0.72169350 0.93334947 0.17379322 0.10107257 0.18395288 0.17568200 0.65441869 0.93483065 0.62297983 0.51463630 0.51372774 0.59409061 0.15312046 0.43381105 0.17492830 0.60093993 0.68341927 0.17400879 0.15569559 0.76074732 0.59444758 0.10514535 0.43326439 0.17384810 0.10126932 0.68385368 0.17523007 0.65445741 0.43107490 0.75622268 0.66110451 0.44282487 0.68787053 0.64853867 0.78919881 0.67852485 0.71528114 0.30410917 0.68115142 0.37837944 0.54565578 0.68053776 0.87884213 0.13890869 0.66710660 0.56289857 0.42826513 0.79403581 0.66592436 0.57268063 0.68433157 0.48970513 position of ions in cartesian coordinates (Angst): 6.50772016 7.79160796 0.68518034 6.51112380 9.75695223 4.82182155 0.76078996 7.78723894 2.09419201 0.76200280 9.71564495 3.45231722 6.57308870 13.69278934 4.75077237 0.80978369 13.62846966 3.33319579 6.53254447 11.62662096 0.69612186 6.47838964 5.81590122 4.79220646 0.77104074 11.61901981 2.10109914 0.73032661 5.79872955 3.40319105 2.65711839 16.76406418 5.60000065 6.50981073 7.79836930 6.12278953 6.51815025 9.72820497 10.17242780 0.76397214 7.82639654 7.52009837 0.76736958 9.81171381 8.79803576 6.52293823 13.62838937 10.28023405 0.81041267 13.72974153 8.96507836 6.52043102 11.74571817 6.10521334 6.47885257 5.79832661 10.21600291 0.76527663 11.81868752 7.52391037 0.73320288 5.82729700 8.83044762 2.67521848 7.78603392 0.68409694 2.67772906 9.78358856 4.82010124 4.59010709 7.79547553 2.09522220 4.59720105 9.72479758 3.45286266 2.74295837 13.72536947 4.70808971 4.66514447 13.63552629 3.33470759 2.69829261 11.59695765 0.74000929 2.64612759 5.82231382 4.79016039 4.63013583 11.62470984 2.09479576 4.56238766 5.80492206 3.40295957 2.67428856 7.81219133 6.11409805 2.67829636 9.72503413 10.17937925 4.58892774 7.80723220 7.51468006 4.59613825 9.77970403 8.80792736 2.70318243 13.58099316 10.33598915 4.58987076 13.67511824 8.93140374 2.67682168 11.78596784 6.10395470 2.64770979 5.79490960 10.21702399 4.59685315 11.76471333 7.50532556 4.56214306 5.81374596 8.82891913 4.55254832 16.71683918 8.06432151 2.81829691 15.11080961 5.55457747 0.84255532 14.93796387 2.28552807 2.56367715 4.52236277 5.86273040 0.64641229 4.48896410 2.34221138 2.80050725 14.90862929 0.52618300 1.08972838 15.19153687 8.26941849 2.56204890 4.48894890 0.44476202 0.64817527 4.54084229 7.74181418 6.61770733 14.98483734 5.77869720 4.71365733 14.95657356 2.30307879 6.39407125 4.51460333 5.86354656 4.47974496 4.49595768 2.34056422 6.59296471 14.94755515 0.48550361 4.57426922 15.08487102 8.08036639 6.39511688 4.49049279 0.44210884 4.48019731 4.52355918 7.74468703 0.08039703 15.02355604 1.62740197 7.15347381 4.43420227 6.51696365 1.40367470 4.39960769 1.68896844 2.01925176 15.04810574 1.14703847 0.38243038 15.69773416 7.82118010 7.15235032 4.40152185 1.09534972 1.40964931 4.44935747 7.09210549 7.16370075 15.77771177 5.57724739 3.93674704 15.04605761 1.65940624 3.32433746 4.43026911 6.51254227 5.23711021 4.40698142 1.68731359 5.82968279 15.05509830 1.13948750 3.32014835 4.40291175 1.09748195 5.24043914 4.43791180 7.09252511 3.30337007 19.15224684 7.16456146 3.39341126 17.42114662 7.02838219 6.04770940 17.18445606 7.75168769 2.33041898 17.25097709 4.10059637 4.18141481 17.23543542 9.52424066 1.06447118 16.89527517 6.10027816 3.28183852 20.10990973 7.21679543 4.38850894 17.33151821 5.30706182 -------------------------------------------------------------------------------------------------------- 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 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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 2355 Maximum index for augmentation-charges 4213 (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) : 0.2102320E+04 (-0.1160349E+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 = 23600.42784982 -Hartree energ DENC = -37775.31787110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09599838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01261962 eigenvalues EBANDS = -532.98618417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.31976543 eV energy without entropy = 2102.30714582 energy(sigma->0) = 2102.31555889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2242299E+04 (-0.2152972E+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 = 23600.42784982 -Hartree energ DENC = -37775.31787110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09599838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03635411 eigenvalues EBANDS = -2775.23604416 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.97906829 eV energy without entropy = -139.94271418 energy(sigma->0) = -139.96695025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3252544E+03 (-0.3211691E+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 = 23600.42784982 -Hartree energ DENC = -37775.31787110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09599838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02559023 eigenvalues EBANDS = -3100.50121336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.23347361 eV energy without entropy = -465.20788338 energy(sigma->0) = -465.22494353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1271727E+02 (-0.1267230E+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 = 23600.42784982 -Hartree energ DENC = -37775.31787110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09599838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02477865 eigenvalues EBANDS = -3113.21929826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.95074692 eV energy without entropy = -477.92596828 energy(sigma->0) = -477.94248737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4693088E+00 (-0.4690632E+00) number of electron 326.0000075 magnetization augmentation part 12.2307139 magnetization Broyden mixing: rms(total) = 0.42896E+01 rms(broyden)= 0.42862E+01 rms(prec ) = 0.44831E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -37775.31787110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09599838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02482753 eigenvalues EBANDS = -3113.68855817 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.42005572 eV energy without entropy = -478.39522819 energy(sigma->0) = -478.41177987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2996367E+02 (-0.1470495E+02) number of electron 326.0000066 magnetization augmentation part 9.3939904 magnetization Broyden mixing: rms(total) = 0.27131E+01 rms(broyden)= 0.27109E+01 rms(prec ) = 0.27674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9025 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38185.22060976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55949359 PAW double counting = 19912.73322566 -19243.84928373 entropy T*S EENTRO = 0.03022035 eigenvalues EBANDS = -2694.01915554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.45638541 eV energy without entropy = -448.48660576 energy(sigma->0) = -448.46645886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2289492E+01 (-0.2517144E+01) number of electron 326.0000079 magnetization augmentation part 9.0914755 magnetization Broyden mixing: rms(total) = 0.12994E+01 rms(broyden)= 0.12977E+01 rms(prec ) = 0.13549E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0196 1.1979 0.8414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38230.98569313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.45084409 PAW double counting = 26864.48698584 -26195.52042773 entropy T*S EENTRO = -0.03929014 eigenvalues EBANDS = -2649.86903685 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.16689391 eV energy without entropy = -446.12760377 energy(sigma->0) = -446.15379720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1382552E+01 (-0.2963018E+01) number of electron 326.0000066 magnetization augmentation part 8.9789995 magnetization Broyden mixing: rms(total) = 0.93771E+00 rms(broyden)= 0.93511E+00 rms(prec ) = 0.10063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 1.2907 1.2907 0.5302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38239.83559092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.10620611 PAW double counting = 30944.72790250 -30275.44736316 entropy T*S EENTRO = 0.01529063 eigenvalues EBANDS = -2645.42561489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.54944570 eV energy without entropy = -447.56473634 energy(sigma->0) = -447.55454258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.1906928E+01 (-0.2412017E+00) number of electron 326.0000061 magnetization augmentation part 9.0973167 magnetization Broyden mixing: rms(total) = 0.53100E+00 rms(broyden)= 0.53068E+00 rms(prec ) = 0.57690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 2.0499 1.0621 1.0621 0.6097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38253.53264674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.32250427 PAW double counting = 32896.05813370 -32226.51161121 entropy T*S EENTRO = -0.01129605 eigenvalues EBANDS = -2631.27732589 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64251789 eV energy without entropy = -445.63122184 energy(sigma->0) = -445.63875254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.1290374E+01 (-0.1838158E+01) number of electron 326.0000079 magnetization augmentation part 9.5294947 magnetization Broyden mixing: rms(total) = 0.88383E+00 rms(broyden)= 0.87860E+00 rms(prec ) = 0.99279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 2.3462 0.9908 0.9908 0.5481 0.5481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38282.10805264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35157879 PAW double counting = 34368.42693904 -33698.72007026 entropy T*S EENTRO = -0.01986352 eigenvalues EBANDS = -2606.17314738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.93289195 eV energy without entropy = -446.91302844 energy(sigma->0) = -446.92627078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) : 0.1518382E+01 (-0.1177451E+00) number of electron 326.0000069 magnetization augmentation part 9.2634030 magnetization Broyden mixing: rms(total) = 0.16492E+00 rms(broyden)= 0.15836E+00 rms(prec ) = 0.16527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0363 2.3486 1.0545 1.0545 0.6723 0.5440 0.5440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38293.82819935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49575558 PAW double counting = 35071.86427167 -34402.39539934 entropy T*S EENTRO = -0.05233732 eigenvalues EBANDS = -2593.80832571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41451044 eV energy without entropy = -445.36217312 energy(sigma->0) = -445.39706467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1438478E+00 (-0.8394089E-01) number of electron 326.0000075 magnetization augmentation part 9.3394317 magnetization Broyden mixing: rms(total) = 0.41471E+00 rms(broyden)= 0.41394E+00 rms(prec ) = 0.47208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 2.3025 1.1044 1.0553 0.8122 0.8122 0.6011 0.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38295.90782701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61844306 PAW double counting = 35057.73605865 -34388.27699387 entropy T*S EENTRO = -0.05930597 eigenvalues EBANDS = -2591.97845715 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55835825 eV energy without entropy = -445.49905229 energy(sigma->0) = -445.53858960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2019261E-01 (-0.2105945E+00) number of electron 326.0000064 magnetization augmentation part 9.1166811 magnetization Broyden mixing: rms(total) = 0.26563E+00 rms(broyden)= 0.26008E+00 rms(prec ) = 0.29650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0676 2.3019 1.8465 0.7467 0.7467 0.9637 0.9637 0.6111 0.3609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38295.64169729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78981147 PAW double counting = 35025.12583218 -34355.67419238 entropy T*S EENTRO = -0.02298925 eigenvalues EBANDS = -2592.42465441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53816564 eV energy without entropy = -445.51517640 energy(sigma->0) = -445.53050256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) : 0.5735078E-01 (-0.2899883E-01) number of electron 326.0000069 magnetization augmentation part 9.1988837 magnetization Broyden mixing: rms(total) = 0.37013E-01 rms(broyden)= 0.34714E-01 rms(prec ) = 0.37660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1182 2.5614 2.5614 0.7474 0.7474 0.9410 0.9410 0.6068 0.6068 0.3501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38298.63089778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85120984 PAW double counting = 34923.92851051 -34254.41059296 entropy T*S EENTRO = -0.04845795 eigenvalues EBANDS = -2589.48031055 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48081486 eV energy without entropy = -445.43235692 energy(sigma->0) = -445.46466221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5011449E-01 (-0.2885632E-01) number of electron 326.0000074 magnetization augmentation part 9.2953342 magnetization Broyden mixing: rms(total) = 0.28535E+00 rms(broyden)= 0.28397E+00 rms(prec ) = 0.32561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 2.6041 2.6041 0.6508 0.6508 0.8989 0.8989 0.8327 0.8327 0.5279 0.3865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38300.15152969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89380192 PAW double counting = 34774.37477850 -34104.80463467 entropy T*S EENTRO = -0.06742442 eigenvalues EBANDS = -2588.08564502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53092935 eV energy without entropy = -445.46350493 energy(sigma->0) = -445.50845455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.5176329E-01 (-0.2408976E-01) number of electron 326.0000069 magnetization augmentation part 9.2117755 magnetization Broyden mixing: rms(total) = 0.33539E-01 rms(broyden)= 0.27869E-01 rms(prec ) = 0.32210E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 2.6059 2.6059 1.0293 1.0293 1.0382 0.6759 0.6759 0.6319 0.6319 0.4039 0.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.88741350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94590276 PAW double counting = 34777.18415444 -34107.62957810 entropy T*S EENTRO = -0.05128508 eigenvalues EBANDS = -2588.35067060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47916606 eV energy without entropy = -445.42788098 energy(sigma->0) = -445.46207103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1182870E-01 (-0.1078250E-02) number of electron 326.0000068 magnetization augmentation part 9.1899939 magnetization Broyden mixing: rms(total) = 0.49143E-01 rms(broyden)= 0.48135E-01 rms(prec ) = 0.54831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0792 2.9509 2.4476 1.2737 0.9997 0.9997 0.9082 0.6664 0.6664 0.5585 0.5585 0.5317 0.3892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.91881098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96542586 PAW double counting = 34765.68627572 -34096.14100537 entropy T*S EENTRO = -0.03977406 eigenvalues EBANDS = -2588.35282996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49099476 eV energy without entropy = -445.45122070 energy(sigma->0) = -445.47773674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1736894E-02 (-0.1947352E-03) number of electron 326.0000068 magnetization augmentation part 9.1897090 magnetization Broyden mixing: rms(total) = 0.42796E-01 rms(broyden)= 0.42773E-01 rms(prec ) = 0.48422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1074 2.9080 2.2262 2.2262 0.6591 0.6591 0.9117 0.9117 0.8557 0.8557 0.6595 0.6595 0.4641 0.3998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38300.28644909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99291951 PAW double counting = 34755.19894347 -34085.65736744 entropy T*S EENTRO = -0.04120517 eigenvalues EBANDS = -2588.00929696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49273166 eV energy without entropy = -445.45152649 energy(sigma->0) = -445.47899660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.9554056E-03 (-0.8257412E-04) number of electron 326.0000068 magnetization augmentation part 9.1924582 magnetization Broyden mixing: rms(total) = 0.30037E-01 rms(broyden)= 0.30028E-01 rms(prec ) = 0.34226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 3.1133 2.4954 2.4954 0.9195 0.9195 0.8776 0.8776 0.6650 0.6650 0.7815 0.6109 0.6109 0.5022 0.3949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38300.35932482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00100714 PAW double counting = 34750.00564394 -34080.46429416 entropy T*S EENTRO = -0.04328746 eigenvalues EBANDS = -2587.94315574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49368706 eV energy without entropy = -445.45039961 energy(sigma->0) = -445.47925791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.2552353E-02 (-0.2500671E-03) number of electron 326.0000069 magnetization augmentation part 9.2159040 magnetization Broyden mixing: rms(total) = 0.37969E-01 rms(broyden)= 0.37491E-01 rms(prec ) = 0.42959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 3.4037 2.4167 2.4167 0.9782 0.9782 1.0490 1.0490 0.6684 0.6684 0.7556 0.7556 0.6068 0.6068 0.4888 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38300.21198884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98214332 PAW double counting = 34720.59169052 -34051.04084868 entropy T*S EENTRO = -0.05397856 eigenvalues EBANDS = -2588.07298120 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49623941 eV energy without entropy = -445.44226086 energy(sigma->0) = -445.47824656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1983834E-03 (-0.7148605E-04) number of electron 326.0000069 magnetization augmentation part 9.2121077 magnetization Broyden mixing: rms(total) = 0.23300E-01 rms(broyden)= 0.23298E-01 rms(prec ) = 0.26498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 3.6091 2.4451 2.4451 0.9692 0.9692 1.0920 1.0920 0.6706 0.6706 0.9487 0.9487 0.5892 0.5892 0.6298 0.4924 0.3952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38300.07431688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97976414 PAW double counting = 34716.32361664 -34046.77225700 entropy T*S EENTRO = -0.05172667 eigenvalues EBANDS = -2588.21124206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49643780 eV energy without entropy = -445.44471113 energy(sigma->0) = -445.47919558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.6255598E-03 (-0.2030933E-04) number of electron 326.0000069 magnetization augmentation part 9.2102400 magnetization Broyden mixing: rms(total) = 0.16672E-01 rms(broyden)= 0.16660E-01 rms(prec ) = 0.18963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1842 3.9482 2.4721 2.4721 1.1527 1.1527 1.0769 1.0769 0.6693 0.6693 0.9375 0.9173 0.9173 0.6064 0.6064 0.3952 0.4936 0.5682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.97474160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98072255 PAW double counting = 34720.54410599 -34050.99321462 entropy T*S EENTRO = -0.05071074 eigenvalues EBANDS = -2588.31294896 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49706336 eV energy without entropy = -445.44635262 energy(sigma->0) = -445.48015978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5242398E-03 (-0.8501330E-05) number of electron 326.0000069 magnetization augmentation part 9.2089628 magnetization Broyden mixing: rms(total) = 0.14233E-01 rms(broyden)= 0.14230E-01 rms(prec ) = 0.16276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 4.9365 2.6802 2.6802 2.2354 1.0427 1.0427 1.0123 1.0123 1.0040 1.0040 0.6696 0.6696 0.8282 0.5953 0.5953 0.3953 0.4918 0.6102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.94458613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98495731 PAW double counting = 34727.39945065 -34057.84915964 entropy T*S EENTRO = -0.05040174 eigenvalues EBANDS = -2588.34757207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49758760 eV energy without entropy = -445.44718586 energy(sigma->0) = -445.48078702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.4257797E-03 (-0.1469724E-04) number of electron 326.0000069 magnetization augmentation part 9.2048687 magnetization Broyden mixing: rms(total) = 0.31783E-02 rms(broyden)= 0.29907E-02 rms(prec ) = 0.34236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 5.8442 3.0213 2.4484 2.0413 1.0441 1.0441 0.9931 0.9931 0.6695 0.6695 1.0303 0.9489 0.9489 0.8217 0.5981 0.5981 0.3952 0.4925 0.6113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.79421738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98708854 PAW double counting = 34739.67114306 -34070.12228597 entropy T*S EENTRO = -0.04857498 eigenvalues EBANDS = -2588.50089066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49801338 eV energy without entropy = -445.44943840 energy(sigma->0) = -445.48182172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1112782E-03 (-0.5100286E-05) number of electron 326.0000068 magnetization augmentation part 9.2039678 magnetization Broyden mixing: rms(total) = 0.15277E-02 rms(broyden)= 0.14724E-02 rms(prec ) = 0.15596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 5.9614 3.0114 2.4192 2.0981 1.0921 1.0921 0.6695 0.6695 0.9541 0.9541 0.9778 0.9778 0.9325 0.9325 0.5973 0.5973 0.6119 0.3953 0.4930 0.4599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.75333826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98687047 PAW double counting = 34738.29289804 -34068.74486552 entropy T*S EENTRO = -0.04818390 eigenvalues EBANDS = -2588.54122951 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49812466 eV energy without entropy = -445.44994075 energy(sigma->0) = -445.48206336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2732284E-04 (-0.4307006E-06) number of electron 326.0000068 magnetization augmentation part 9.2036403 magnetization Broyden mixing: rms(total) = 0.16338E-02 rms(broyden)= 0.16225E-02 rms(prec ) = 0.17350E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 6.1330 3.0060 2.3632 2.1664 1.3802 1.3802 0.9792 0.9792 1.0528 1.0528 0.6697 0.6697 0.9495 0.9495 0.7770 0.7770 0.5973 0.5973 0.3953 0.4923 0.6124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.72762982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98646511 PAW double counting = 34737.16558299 -34067.61744077 entropy T*S EENTRO = -0.04796343 eigenvalues EBANDS = -2588.56689007 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49815198 eV energy without entropy = -445.45018855 energy(sigma->0) = -445.48216417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5359907E-04 (-0.8532000E-06) number of electron 326.0000068 magnetization augmentation part 9.2044450 magnetization Broyden mixing: rms(total) = 0.13072E-02 rms(broyden)= 0.12959E-02 rms(prec ) = 0.15141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 7.0889 3.2101 2.3156 2.1210 1.6418 1.6418 1.0403 1.0403 1.0086 1.0086 0.6697 0.6697 0.9863 0.9863 0.9292 0.3953 0.5968 0.5968 0.7613 0.7613 0.4923 0.6194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.67132503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98569020 PAW double counting = 34735.09649682 -34065.54780228 entropy T*S EENTRO = -0.04831884 eigenvalues EBANDS = -2588.62267047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49820558 eV energy without entropy = -445.44988674 energy(sigma->0) = -445.48209930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.4555631E-04 (-0.1025567E-05) number of electron 326.0000069 magnetization augmentation part 9.2045951 magnetization Broyden mixing: rms(total) = 0.17056E-02 rms(broyden)= 0.17044E-02 rms(prec ) = 0.19410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 7.1782 3.1974 2.4181 2.4181 1.6347 1.6347 1.0867 1.0867 0.9618 0.9618 1.0454 1.0454 0.6697 0.6697 0.8738 0.8189 0.8189 0.5970 0.5970 0.3953 0.4923 0.6813 0.6131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.60946333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98535877 PAW double counting = 34734.61024809 -34065.06144263 entropy T*S EENTRO = -0.04835323 eigenvalues EBANDS = -2588.68432283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49825113 eV energy without entropy = -445.44989790 energy(sigma->0) = -445.48213339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9047151E-05 (-0.1481003E-06) number of electron 326.0000069 magnetization augmentation part 9.2045951 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23600.42784982 -Hartree energ DENC = -38299.58371234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98515871 PAW double counting = 34734.44933297 -34064.90065074 entropy T*S EENTRO = -0.04825744 eigenvalues EBANDS = -2588.70985536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49826018 eV energy without entropy = -445.45000274 energy(sigma->0) = -445.48217437 -------------------------------------------------------------------------------------------------------- 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 -89.7721 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----------------------------------------------------------------------------------------------- -.602E+02 0.591E+02 0.272E+02 -.114E-12 0.182E-11 -.284E-13 0.602E+02 -.588E+02 -.272E+02 -.352E-02 -.235E+00 -.164E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50772 7.79161 0.68518 0.002299 0.002830 0.001913 6.51112 9.75695 4.82182 0.006616 -0.007738 0.024884 0.76079 7.78724 2.09419 -0.003809 0.001456 0.002929 0.76200 9.71564 3.45232 -0.001577 -0.007878 -0.019559 6.57309 13.69279 4.75077 0.034138 0.005419 -0.022659 0.80978 13.62847 3.33320 -0.016516 -0.007654 -0.028931 6.53254 11.62662 0.69612 -0.012811 0.007064 -0.008525 6.47839 5.81590 4.79221 0.001984 0.003299 0.008444 0.77104 11.61902 2.10110 0.017707 0.011991 0.008710 0.73033 5.79873 3.40319 -0.002635 0.008203 -0.007956 2.65712 16.76406 5.60000 0.043077 0.148077 -0.130032 6.50981 7.79837 6.12279 0.000372 -0.006062 -0.014246 6.51815 9.72820 10.17243 -0.001750 -0.013654 0.016678 0.76397 7.82640 7.52010 -0.003438 -0.019866 0.004219 0.76737 9.81171 8.79804 0.013852 -0.039169 0.001681 6.52294 13.62839 10.28023 0.034609 0.026316 0.034210 0.81041 13.72974 8.96508 -0.048557 -0.159334 0.032616 6.52043 11.74572 6.10521 -0.002403 0.006005 0.009903 6.47885 5.79833 10.21600 0.001823 0.016830 0.010239 0.76528 11.81869 7.52391 0.015518 -0.081861 -0.017213 0.73320 5.82730 8.83045 -0.000416 0.002767 0.001808 2.67522 7.78603 0.68410 0.006024 0.006247 0.001644 2.67773 9.78359 4.82010 0.007538 0.035726 0.021526 4.59011 7.79548 2.09522 0.006781 -0.008754 -0.006923 4.59720 9.72480 3.45286 0.014509 -0.010092 -0.016787 2.74296 13.72537 4.70809 -0.011926 -0.066212 -0.053708 4.66514 13.63553 3.33471 -0.002671 -0.011514 0.012267 2.69829 11.59696 0.74001 0.033056 0.001223 -0.029237 2.64613 5.82231 4.79016 0.002921 -0.002263 0.000570 4.63014 11.62471 2.09480 0.012549 0.029522 0.055351 4.56239 5.80492 3.40296 0.006959 0.007319 -0.005261 2.67429 7.81219 6.11410 0.007059 -0.001272 -0.005193 2.67830 9.72503 10.17938 0.017035 -0.016145 0.015241 4.58893 7.80723 7.51468 0.010575 -0.000489 0.016733 4.59614 9.77970 8.80793 -0.002489 0.001434 -0.012754 2.70318 13.58099 10.33599 0.041932 0.025994 0.021992 4.58987 13.67512 8.93140 0.045735 0.039692 0.005702 2.67682 11.78597 6.10395 0.004241 0.012243 -0.007488 2.64771 5.79491 10.21702 0.004556 0.006445 0.012677 4.59685 11.76471 7.50533 -0.005134 0.019612 0.017857 4.56214 5.81375 8.82892 0.005577 0.005004 -0.002202 4.55255 16.71684 8.06432 -0.065749 0.122493 0.099363 2.81830 15.11081 5.55458 0.077874 0.029969 0.049204 0.84256 14.93796 2.28553 0.027682 -0.029379 0.015320 2.56368 4.52236 5.86273 -0.006614 0.002925 0.006867 0.64641 4.48896 2.34221 -0.002832 0.004409 0.001383 2.80051 14.90863 0.52618 0.017792 -0.025610 -0.010952 1.08973 15.19154 8.26942 -0.211733 0.100969 -0.085171 2.56205 4.48895 0.44476 -0.003640 -0.005897 -0.001647 0.64818 4.54084 7.74181 -0.006186 0.001565 -0.001096 6.61771 14.98484 5.77870 0.097555 0.048354 0.008553 4.71366 14.95657 2.30308 0.039863 -0.017151 0.016195 6.39407 4.51460 5.86355 -0.002865 0.000197 0.000113 4.47974 4.49596 2.34056 -0.005281 0.008350 0.000944 6.59296 14.94756 0.48550 0.040803 -0.015174 -0.042590 4.57427 15.08487 8.08037 -0.037448 -0.094013 0.006885 6.39512 4.49049 0.44211 -0.000750 0.007952 -0.003805 4.48020 4.52356 7.74469 -0.002273 0.002443 0.001668 0.08040 15.02356 1.62740 -0.041916 0.020752 -0.016139 7.15347 4.43420 6.51696 0.004165 -0.002905 0.001147 1.40367 4.39961 1.68897 0.005177 0.000368 0.001602 2.01925 15.04811 1.14704 -0.023660 0.015437 0.042232 0.38243 15.69773 7.82118 0.145699 0.059141 -0.059465 7.15235 4.40152 1.09535 0.003402 -0.001519 -0.000646 1.40965 4.44936 7.09211 0.004682 0.006168 -0.000155 7.16370 15.77771 5.57725 -0.034675 0.014873 0.047952 3.93675 15.04606 1.65941 -0.019193 0.018313 -0.017815 3.32434 4.43027 6.51254 0.005637 0.008072 0.004599 5.23711 4.40698 1.68731 0.002422 -0.001219 0.002998 5.82968 15.05510 1.13949 -0.012726 0.010910 0.017894 3.32015 4.40291 1.09748 0.002148 -0.004796 0.000752 5.24044 4.43791 7.09253 0.005310 -0.004311 0.000990 3.30337 19.15225 7.16456 -0.001392 -0.255838 -0.008568 3.39341 17.42115 7.02838 -0.212690 0.219129 0.225709 6.04771 17.18446 7.75169 -0.015707 0.003692 0.028934 2.33042 17.25098 4.10060 -0.088138 0.115306 -0.132263 4.18141 17.23544 9.52424 0.078749 -0.056656 0.218392 1.06447 16.89528 6.10028 0.166973 -0.054465 -0.071627 3.28184 20.10991 7.21680 -0.023013 0.300606 0.030617 4.38851 17.33152 5.30706 -0.190361 -0.524222 -0.329497 ----------------------------------------------------------------------------------- total drift: 0.066635 0.011345 0.049232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4982601811 eV energy without entropy= -445.4500027398 energy(sigma->0) = -445.48217437 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.928 0.061 1.713 3 0.724 0.924 0.057 1.705 4 0.723 0.933 0.062 1.719 5 0.707 0.919 0.164 1.791 6 0.712 0.918 0.153 1.783 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.597 0.899 0.468 1.964 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.717 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.711 0.925 0.151 1.788 17 0.707 0.931 0.170 1.808 18 0.725 0.922 0.056 1.703 19 0.706 0.916 0.148 1.770 20 0.727 0.914 0.055 1.696 21 0.706 0.914 0.148 1.769 22 0.724 0.924 0.057 1.706 23 0.723 0.923 0.060 1.707 24 0.724 0.923 0.057 1.704 25 0.723 0.932 0.062 1.718 26 0.704 0.918 0.179 1.801 27 0.713 0.917 0.152 1.783 28 0.726 0.944 0.060 1.730 29 0.706 0.914 0.148 1.769 30 0.726 0.940 0.059 1.725 31 0.706 0.916 0.148 1.771 32 0.725 0.925 0.057 1.707 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 0.710 0.934 0.153 1.797 37 0.703 0.918 0.168 1.790 38 0.726 0.916 0.055 1.696 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.056 1.698 41 0.706 0.915 0.148 1.769 42 0.629 0.958 0.490 2.077 43 1.236 2.973 0.005 4.214 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.248 2.939 0.010 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.248 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 4.192 56 1.236 2.974 0.005 4.215 57 1.247 2.931 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 0.144 63 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.007 0.001 0.145 74 1.030 2.023 0.007 3.060 75 1.474 3.750 0.006 5.230 76 1.474 3.753 0.006 5.232 77 1.475 3.749 0.006 5.230 78 1.471 3.750 0.004 5.224 79 1.471 3.750 0.007 5.228 80 1.489 3.660 0.003 5.152 -------------------------------------------------- tot 61.83 110.36 5.02 177.22 total amount of memory used by VASP MPI-rank0 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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): 795.627 User time (sec): 793.783 System time (sec): 1.844 Elapsed time (sec): 795.708 Maximum memory used (kb): 1596504. Average memory used (kb): N/A Minor page faults: 184525 Major page faults: 0 Voluntary context switches: 8718