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 13:16:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.35 5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.351 0.660 0.517- 76 1.62 43 1.71 80 1.71 74 1.73 78 1.81 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.60 16 2.39 36 2.40 20 2.41 18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.690- 38 2.38 18 2.38 15 2.39 17 2.41 21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36 24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.350 0.541 0.436- 43 1.62 6 2.37 27 2.38 38 2.39 27 0.607 0.542 0.313- 52 1.67 26 2.38 5 2.38 30 2.38 28 0.354 0.459 0.069- 36 2.34 33 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.352 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 41 2.36 21 2.36 22 2.38 40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.593 0.663 0.743- 77 1.60 75 1.60 56 1.67 74 1.69 43 0.333 0.592 0.524- 26 1.62 11 1.71 44 0.113 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.01 36 1.67 48 0.109 0.604 0.781- 63 1.00 17 1.60 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.874 0.591 0.540- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.107 0.626 0.705- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.953 0.622 0.534- 51 0.99 67 0.515 0.596 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.752 0.647- 79 0.99 74 0.445 0.689 0.645- 42 1.69 11 1.73 75 0.791 0.681 0.721- 42 1.60 76 0.262 0.682 0.392- 11 1.62 77 0.541 0.680 0.880- 42 1.60 78 0.138 0.663 0.588- 11 1.81 79 0.436 0.791 0.662- 73 0.99 80 0.556 0.658 0.456- 11 1.71 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) 0.849544900 0.308041580 0.062430880 0.850214600 0.385363160 0.444331820 0.099503810 0.307695600 0.192416790 0.099634250 0.383670280 0.317569520 0.860566420 0.543178810 0.439634920 0.102882850 0.537745940 0.304672880 0.846959020 0.459222600 0.066699750 0.845940670 0.230072860 0.442252210 0.099298570 0.458723440 0.192124010 0.095651030 0.229270460 0.313590720 0.350908640 0.659557060 0.516899640 0.850212500 0.308316030 0.565084070 0.849280790 0.384805720 0.939032780 0.099825790 0.309699500 0.694745840 0.100647030 0.388308810 0.813185260 0.852208940 0.537571900 0.950904420 0.104049480 0.543182510 0.820842550 0.851218190 0.464517170 0.559917120 0.845967210 0.229339740 0.942544890 0.101308290 0.466395310 0.689930350 0.096128620 0.230558010 0.814901590 0.349630560 0.308057310 0.062563110 0.350237940 0.384718350 0.443302500 0.599653520 0.308302510 0.192390600 0.600785460 0.384284740 0.317987610 0.350065300 0.540917470 0.435676350 0.607143790 0.542355720 0.312636850 0.354359450 0.459021350 0.069162790 0.345481420 0.229687130 0.442147820 0.602359060 0.461569200 0.200242700 0.595797620 0.229830760 0.313867710 0.349075880 0.307879290 0.564832050 0.351452310 0.384954200 0.939735010 0.599510220 0.308780570 0.693514840 0.600291640 0.386964280 0.811994320 0.354424520 0.537170050 0.953574270 0.601257270 0.541438700 0.819070920 0.351822230 0.463353130 0.560523060 0.346209710 0.229341970 0.942687460 0.601647600 0.465071630 0.690709110 0.595989130 0.230056010 0.814588010 0.593244040 0.662527240 0.743499380 0.333462940 0.592347810 0.523838330 0.113202130 0.589457560 0.208500500 0.334826610 0.178077150 0.540260670 0.084538190 0.177516790 0.215914840 0.363516800 0.589540780 0.046655410 0.109242580 0.604143000 0.781418900 0.334846000 0.177847130 0.041056960 0.084990580 0.180042770 0.713805520 0.873523880 0.591001670 0.540187030 0.616707750 0.591467800 0.209667900 0.834578680 0.178607270 0.540724200 0.585032890 0.178168750 0.215895540 0.861685400 0.590194170 0.043544140 0.595916860 0.596773130 0.742965160 0.834861540 0.177840220 0.040888600 0.584722670 0.179272200 0.714254000 0.013228980 0.594392700 0.149039770 0.933722820 0.175361930 0.600957370 0.183556870 0.173978860 0.155808380 0.263469290 0.594176980 0.106984670 0.107220040 0.626394170 0.705229630 0.933862520 0.174177850 0.100993090 0.184567480 0.176156170 0.654100880 0.952700310 0.621657320 0.534342310 0.515396000 0.595666930 0.150857440 0.433821650 0.174748420 0.600541140 0.684007450 0.174529270 0.155770100 0.763396380 0.594397640 0.105545710 0.433862650 0.174347000 0.101187560 0.684079650 0.175731040 0.654255540 0.441919300 0.752007310 0.647474130 0.445377120 0.688547950 0.644986720 0.790704370 0.680635730 0.720930670 0.262097500 0.682018400 0.391814130 0.541099100 0.680184460 0.880316110 0.137573090 0.663167240 0.587641900 0.435954270 0.790544050 0.661851960 0.556380060 0.657796590 0.455625990 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) 0.84954490 0.30804158 0.06243088 0.85021460 0.38536316 0.44433182 0.09950381 0.30769560 0.19241679 0.09963425 0.38367028 0.31756952 0.86056642 0.54317881 0.43963492 0.10288285 0.53774594 0.30467288 0.84695902 0.45922260 0.06669975 0.84594067 0.23007286 0.44225221 0.09929857 0.45872344 0.19212401 0.09565103 0.22927046 0.31359072 0.35090864 0.65955706 0.51689964 0.85021250 0.30831603 0.56508407 0.84928079 0.38480572 0.93903278 0.09982579 0.30969950 0.69474584 0.10064703 0.38830881 0.81318526 0.85220894 0.53757190 0.95090442 0.10404948 0.54318251 0.82084255 0.85121819 0.46451717 0.55991712 0.84596721 0.22933974 0.94254489 0.10130829 0.46639531 0.68993035 0.09612862 0.23055801 0.81490159 0.34963056 0.30805731 0.06256311 0.35023794 0.38471835 0.44330250 0.59965352 0.30830251 0.19239060 0.60078546 0.38428474 0.31798761 0.35006530 0.54091747 0.43567635 0.60714379 0.54235572 0.31263685 0.35435945 0.45902135 0.06916279 0.34548142 0.22968713 0.44214782 0.60235906 0.46156920 0.20024270 0.59579762 0.22983076 0.31386771 0.34907588 0.30787929 0.56483205 0.35145231 0.38495420 0.93973501 0.59951022 0.30878057 0.69351484 0.60029164 0.38696428 0.81199432 0.35442452 0.53717005 0.95357427 0.60125727 0.54143870 0.81907092 0.35182223 0.46335313 0.56052306 0.34620971 0.22934197 0.94268746 0.60164760 0.46507163 0.69070911 0.59598913 0.23005601 0.81458801 0.59324404 0.66252724 0.74349938 0.33346294 0.59234781 0.52383833 0.11320213 0.58945756 0.20850050 0.33482661 0.17807715 0.54026067 0.08453819 0.17751679 0.21591484 0.36351680 0.58954078 0.04665541 0.10924258 0.60414300 0.78141890 0.33484600 0.17784713 0.04105696 0.08499058 0.18004277 0.71380552 0.87352388 0.59100167 0.54018703 0.61670775 0.59146780 0.20966790 0.83457868 0.17860727 0.54072420 0.58503289 0.17816875 0.21589554 0.86168540 0.59019417 0.04354414 0.59591686 0.59677313 0.74296516 0.83486154 0.17784022 0.04088860 0.58472267 0.17927220 0.71425400 0.01322898 0.59439270 0.14903977 0.93372282 0.17536193 0.60095737 0.18355687 0.17397886 0.15580838 0.26346929 0.59417698 0.10698467 0.10722004 0.62639417 0.70522963 0.93386252 0.17417785 0.10099309 0.18456748 0.17615617 0.65410088 0.95270031 0.62165732 0.53434231 0.51539600 0.59566693 0.15085744 0.43382165 0.17474842 0.60054114 0.68400745 0.17452927 0.15577010 0.76339638 0.59439764 0.10554571 0.43386265 0.17434700 0.10118756 0.68407965 0.17573104 0.65425554 0.44191930 0.75200731 0.64747413 0.44537712 0.68854795 0.64498672 0.79070437 0.68063573 0.72093067 0.26209750 0.68201840 0.39181413 0.54109910 0.68018446 0.88031611 0.13757309 0.66316724 0.58764190 0.43595427 0.79054405 0.66185196 0.55638006 0.65779659 0.45562599 position of ions in cartesian coordinates (Angst): 6.51014752 7.80152266 0.67657968 6.51527950 9.75978446 4.81533946 0.76250765 7.79276030 2.08527078 0.76350722 9.71691025 3.44158346 6.59460653 13.75665518 4.76443793 0.78840157 13.61906123 3.30181922 6.49033167 11.63036341 0.72284253 6.48252795 5.82687127 4.79280219 0.76093487 11.61772159 2.08209785 0.73298341 5.80654952 3.39846417 2.68904800 16.70407401 5.60177579 6.51526341 7.80847344 6.12396299 6.50812362 9.74566663 10.17654239 0.76497501 7.84351148 7.52914130 0.77126826 9.83438658 8.81270009 6.53056233 13.61465345 10.30519843 0.79734157 13.75674888 8.89568413 6.52297011 11.76445475 6.06796741 6.48273133 5.80830412 10.21460403 0.77633556 11.81202090 7.47695458 0.73664323 5.83915827 8.83130041 2.67925394 7.80192104 0.67801269 2.68390836 9.74345388 4.80418445 4.59520489 7.80813103 2.08498695 4.60387906 9.73247218 3.44611441 2.68258540 13.69938403 4.72153788 4.65260358 13.73580944 3.38812683 2.71549190 11.62526651 0.74953514 2.64745867 5.81710219 4.79167088 4.61593771 11.68979387 2.17008220 4.56565674 5.82073979 3.40146598 2.67500338 7.79741247 6.12123178 2.69321420 9.74942706 10.18415263 4.59410677 7.82023847 7.51580063 4.60009487 9.80033475 8.79979356 2.71599054 13.60447612 10.33413229 4.60749459 13.71258480 8.87648452 2.69604893 11.73497404 6.07453414 2.65303963 5.80836060 10.21614910 4.61048572 11.77849712 7.48539421 4.56712430 5.82644452 8.82790206 4.54608840 16.77929739 8.05749609 2.55535986 15.00191911 5.67697218 0.86747924 14.92872006 2.25957413 2.56580980 4.51001752 5.85494535 0.64782460 4.49582573 2.33992526 2.78566559 14.93082770 0.50561681 0.83713681 15.30064645 8.46843979 2.56595838 4.50419198 0.44494495 0.65129131 4.55979920 7.73569601 6.69390084 14.96782649 5.85414729 4.72589316 14.97963180 2.27222555 6.39545988 4.52344344 5.85996874 4.48316554 4.51233740 2.33971610 6.60318139 14.94737559 0.47189917 4.56657049 15.11399565 8.05170661 6.39762747 4.50401698 0.44312039 4.48078829 4.54028359 7.74055630 0.10137500 15.05370840 1.61518274 7.15521134 4.44125131 6.51273127 1.40661465 4.40622340 1.68853592 2.01899152 15.04824503 1.15942068 0.82163789 15.86418403 7.64275686 7.15628188 4.41126306 1.09448837 1.41435906 4.46136639 7.08866130 7.30063775 15.74421762 5.79080654 3.94953109 15.08597980 1.63488130 3.32441869 4.42571343 6.50822047 5.24161749 4.42016320 1.68812107 5.84998280 15.05383351 1.14382630 3.32473287 4.41554699 1.09659590 5.24217077 4.45059947 7.09033739 3.38647179 19.04548753 7.01684549 3.41296941 17.43830309 6.98988878 6.05924666 17.23791663 7.81291311 2.00847935 17.27293440 4.24619160 4.14649651 17.22648767 9.54021457 1.05423635 16.79550615 6.36842806 3.34076117 20.02147672 7.17266177 4.26359604 16.65948800 4.93773732 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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 2361 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2095631E+04 (-0.1161077E+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 = 24159.37925053 -Hartree energ DENC = -38335.70863234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16550194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00605129 eigenvalues EBANDS = -538.28690798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.63051375 eV energy without entropy = 2095.63656504 energy(sigma->0) = 2095.63253085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2238357E+04 (-0.2148940E+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 = 24159.37925053 -Hartree energ DENC = -38335.70863234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16550194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01739105 eigenvalues EBANDS = -2776.66751298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.72664890 eV energy without entropy = -142.74403996 energy(sigma->0) = -142.73244592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3236100E+03 (-0.3202521E+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 = 24159.37925053 -Hartree energ DENC = -38335.70863234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16550194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01476159 eigenvalues EBANDS = -3100.24532201 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.33661058 eV energy without entropy = -466.32184899 energy(sigma->0) = -466.33169005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1277701E+02 (-0.1272930E+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 = 24159.37925053 -Hartree energ DENC = -38335.70863234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16550194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01661205 eigenvalues EBANDS = -3113.02048649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.11362552 eV energy without entropy = -479.09701347 energy(sigma->0) = -479.10808817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4537110E+00 (-0.4534919E+00) number of electron 325.9999771 magnetization augmentation part 12.2018275 magnetization Broyden mixing: rms(total) = 0.42673E+01 rms(broyden)= 0.42640E+01 rms(prec ) = 0.44509E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38335.70863234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16550194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01665874 eigenvalues EBANDS = -3113.47415084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.56733656 eV energy without entropy = -479.55067782 energy(sigma->0) = -479.56178365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3239623E+02 (-0.1431693E+02) number of electron 325.9999803 magnetization augmentation part 9.4312760 magnetization Broyden mixing: rms(total) = 0.27057E+01 rms(broyden)= 0.27038E+01 rms(prec ) = 0.27665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38740.85344674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38442460 PAW double counting = 19885.11234478 -19216.11266476 entropy T*S EENTRO = 0.00850935 eigenvalues EBANDS = -2695.97139760 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.17110563 eV energy without entropy = -447.17961498 energy(sigma->0) = -447.17394208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1775232E+01 (-0.7297792E+01) number of electron 325.9999810 magnetization augmentation part 9.0998917 magnetization Broyden mixing: rms(total) = 0.13639E+01 rms(broyden)= 0.13621E+01 rms(prec ) = 0.14310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 1.1947 0.7931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38795.10723590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36201838 PAW double counting = 26832.19136651 -26163.19069789 entropy T*S EENTRO = -0.01433414 eigenvalues EBANDS = -2647.44857916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.94633747 eV energy without entropy = -448.93200333 energy(sigma->0) = -448.94155942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) : 0.2666249E+01 (-0.8144776E+00) number of electron 325.9999808 magnetization augmentation part 9.0583434 magnetization Broyden mixing: rms(total) = 0.90542E+00 rms(broyden)= 0.90346E+00 rms(prec ) = 0.96726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0403 1.4105 1.1886 0.5220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38803.11698034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90803040 PAW double counting = 30743.63572640 -30074.22410419 entropy T*S EENTRO = -0.01908584 eigenvalues EBANDS = -2639.72479994 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28008876 eV energy without entropy = -446.26100293 energy(sigma->0) = -446.27372682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.5758969E+00 (-0.1791834E+01) number of electron 325.9999807 magnetization augmentation part 9.4089860 magnetization Broyden mixing: rms(total) = 0.51034E+00 rms(broyden)= 0.50709E+00 rms(prec ) = 0.58982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1430 2.2020 0.9652 0.9652 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38821.61687220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.46557883 PAW double counting = 32979.71757963 -32310.16955661 entropy T*S EENTRO = -0.00672237 eigenvalues EBANDS = -2623.50711767 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.85598564 eV energy without entropy = -446.84926328 energy(sigma->0) = -446.85374485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.9392083E+00 (-0.7382726E-01) number of electron 325.9999807 magnetization augmentation part 9.2187258 magnetization Broyden mixing: rms(total) = 0.24474E+00 rms(broyden)= 0.24256E+00 rms(prec ) = 0.26545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 2.2850 1.0563 1.0563 0.9256 0.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.75487545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36002196 PAW double counting = 34878.86038091 -34209.56747725 entropy T*S EENTRO = -0.06343374 eigenvalues EBANDS = -2597.01251856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91677739 eV energy without entropy = -445.85334366 energy(sigma->0) = -445.89563281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6577074E-01 (-0.1360110E+00) number of electron 325.9999809 magnetization augmentation part 9.2909478 magnetization Broyden mixing: rms(total) = 0.30981E+00 rms(broyden)= 0.30817E+00 rms(prec ) = 0.36359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1037 2.2862 1.5404 0.9483 0.9483 0.5321 0.3668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38854.67729670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84632387 PAW double counting = 34973.11222552 -34303.77942774 entropy T*S EENTRO = -0.02751775 eigenvalues EBANDS = -2592.71798007 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98254814 eV energy without entropy = -445.95503039 energy(sigma->0) = -445.97337556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.3758790E-02 (-0.1777445E+00) number of electron 325.9999808 magnetization augmentation part 9.1141648 magnetization Broyden mixing: rms(total) = 0.35082E+00 rms(broyden)= 0.34817E+00 rms(prec ) = 0.39705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 2.2813 2.2813 0.9385 0.9385 0.9425 0.4936 0.3220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38853.13413728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98230336 PAW double counting = 34928.85630949 -34259.47429272 entropy T*S EENTRO = -0.04161980 eigenvalues EBANDS = -2594.42847713 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97878935 eV energy without entropy = -445.93716954 energy(sigma->0) = -445.96491608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.3662200E-01 (-0.2053593E+00) number of electron 325.9999809 magnetization augmentation part 9.3234495 magnetization Broyden mixing: rms(total) = 0.39044E+00 rms(broyden)= 0.38780E+00 rms(prec ) = 0.45040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 2.3846 2.3846 0.9496 0.9496 0.9096 0.6335 0.4507 0.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38851.68391338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74681732 PAW double counting = 34640.84059754 -33971.32057703 entropy T*S EENTRO = -0.00751413 eigenvalues EBANDS = -2595.85194640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01541135 eV energy without entropy = -446.00789722 energy(sigma->0) = -446.01290664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1101367E+00 (-0.2431909E-01) number of electron 325.9999808 magnetization augmentation part 9.2403277 magnetization Broyden mixing: rms(total) = 0.66602E-01 rms(broyden)= 0.64436E-01 rms(prec ) = 0.76179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 2.4915 2.4915 1.0533 0.9851 0.9851 0.6413 0.6413 0.4590 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38850.56964754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82947321 PAW double counting = 34619.43817810 -33949.90970469 entropy T*S EENTRO = -0.07385611 eigenvalues EBANDS = -2596.88084237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90527467 eV energy without entropy = -445.83141856 energy(sigma->0) = -445.88065596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6508495E-02 (-0.3309293E-02) number of electron 325.9999808 magnetization augmentation part 9.2255137 magnetization Broyden mixing: rms(total) = 0.25793E-01 rms(broyden)= 0.24374E-01 rms(prec ) = 0.28297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 2.5766 2.5766 1.1608 0.8910 0.8910 0.7537 0.7537 0.6317 0.4643 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38850.48255528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85207481 PAW double counting = 34599.93168076 -33930.39157588 entropy T*S EENTRO = -0.07928910 eigenvalues EBANDS = -2597.00324320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91178316 eV energy without entropy = -445.83249406 energy(sigma->0) = -445.88535346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2444550E-02 (-0.3725693E-03) number of electron 325.9999808 magnetization augmentation part 9.2228871 magnetization Broyden mixing: rms(total) = 0.19122E-01 rms(broyden)= 0.19037E-01 rms(prec ) = 0.22545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 2.7620 2.2567 1.7137 0.9758 0.9758 0.8790 0.6749 0.6749 0.5998 0.4530 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38850.51846033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88982786 PAW double counting = 34568.74878633 -33899.20240157 entropy T*S EENTRO = -0.07875497 eigenvalues EBANDS = -2597.01434976 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91422771 eV energy without entropy = -445.83547274 energy(sigma->0) = -445.88797605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2278552E-02 (-0.1570238E-03) number of electron 325.9999808 magnetization augmentation part 9.2152818 magnetization Broyden mixing: rms(total) = 0.33176E-01 rms(broyden)= 0.33133E-01 rms(prec ) = 0.38470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1302 2.8984 2.1901 2.1901 0.9433 0.9433 0.7507 0.7507 0.8194 0.6986 0.6252 0.4610 0.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38850.79267670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93609475 PAW double counting = 34572.53837536 -33902.99854382 entropy T*S EENTRO = -0.07889129 eigenvalues EBANDS = -2596.78198930 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91650626 eV energy without entropy = -445.83761498 energy(sigma->0) = -445.89020917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1905981E-02 (-0.2387313E-03) number of electron 325.9999808 magnetization augmentation part 9.2291053 magnetization Broyden mixing: rms(total) = 0.21965E-01 rms(broyden)= 0.21650E-01 rms(prec ) = 0.25883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 3.1815 2.4018 2.0267 1.2295 0.9103 0.9103 0.9342 0.7983 0.7983 0.6905 0.6905 0.4598 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38850.68536479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93399334 PAW double counting = 34553.37629570 -33883.83639936 entropy T*S EENTRO = -0.07913131 eigenvalues EBANDS = -2596.88893056 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91841224 eV energy without entropy = -445.83928093 energy(sigma->0) = -445.89203514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.2451341E-02 (-0.1688112E-03) number of electron 325.9999808 magnetization augmentation part 9.2202064 magnetization Broyden mixing: rms(total) = 0.17745E-01 rms(broyden)= 0.17596E-01 rms(prec ) = 0.20335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2158 3.2661 2.4912 2.4912 1.2881 1.0568 1.0568 0.9096 0.9096 0.7530 0.7530 0.6464 0.6464 0.4611 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38850.13885584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92672401 PAW double counting = 34539.19982538 -33869.65886942 entropy T*S EENTRO = -0.07904866 eigenvalues EBANDS = -2597.43176379 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92086359 eV energy without entropy = -445.84181493 energy(sigma->0) = -445.89451403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1936790E-02 (-0.8829288E-04) number of electron 325.9999808 magnetization augmentation part 9.2270760 magnetization Broyden mixing: rms(total) = 0.57033E-02 rms(broyden)= 0.55759E-02 rms(prec ) = 0.67389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 3.9118 2.5295 2.1751 2.1751 0.9478 0.9478 1.0370 1.0370 0.7435 0.7435 0.2917 0.4607 0.6965 0.6965 0.6359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.95289963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92301138 PAW double counting = 34545.56091590 -33876.02000495 entropy T*S EENTRO = -0.07872398 eigenvalues EBANDS = -2597.61622384 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92280038 eV energy without entropy = -445.84407639 energy(sigma->0) = -445.89655905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1093996E-02 (-0.2905264E-04) number of electron 325.9999808 magnetization augmentation part 9.2258855 magnetization Broyden mixing: rms(total) = 0.26124E-02 rms(broyden)= 0.26041E-02 rms(prec ) = 0.30140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 4.6557 2.7210 2.3808 1.3743 1.3743 1.3845 0.9752 0.9752 0.7552 0.7552 0.2917 0.8308 0.4608 0.7047 0.7047 0.6179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.82475127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92544953 PAW double counting = 34545.75636391 -33876.21422183 entropy T*S EENTRO = -0.07882450 eigenvalues EBANDS = -2597.74903494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92389437 eV energy without entropy = -445.84506987 energy(sigma->0) = -445.89761954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5751474E-03 (-0.2276234E-04) number of electron 325.9999808 magnetization augmentation part 9.2263216 magnetization Broyden mixing: rms(total) = 0.84071E-02 rms(broyden)= 0.83859E-02 rms(prec ) = 0.95838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 5.0246 2.8794 2.4097 1.5646 1.3085 1.3085 0.9721 0.9721 0.7644 0.7644 0.2917 0.7954 0.7954 0.4609 0.7026 0.7026 0.6580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.90523722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93266446 PAW double counting = 34552.61731688 -33883.07807409 entropy T*S EENTRO = -0.07900290 eigenvalues EBANDS = -2597.67326139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92446952 eV energy without entropy = -445.84546662 energy(sigma->0) = -445.89813522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.1778803E-03 (-0.5950083E-05) number of electron 325.9999808 magnetization augmentation part 9.2249764 magnetization Broyden mixing: rms(total) = 0.21405E-02 rms(broyden)= 0.21064E-02 rms(prec ) = 0.23583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 5.9726 2.8828 2.1878 1.8843 1.7508 1.1281 1.1281 0.9756 0.9756 0.7629 0.7629 0.8829 0.8829 0.2917 0.4609 0.6813 0.6813 0.6142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.79559417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92854039 PAW double counting = 34553.39883429 -33883.85888323 entropy T*S EENTRO = -0.07903875 eigenvalues EBANDS = -2597.77963066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92464740 eV energy without entropy = -445.84560865 energy(sigma->0) = -445.89830115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2116865E-03 (-0.4949140E-05) number of electron 325.9999808 magnetization augmentation part 9.2253393 magnetization Broyden mixing: rms(total) = 0.10645E-02 rms(broyden)= 0.10571E-02 rms(prec ) = 0.12369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 6.3367 3.0908 2.3623 2.1782 1.3891 1.3891 1.0583 1.0583 0.9433 0.9433 0.2917 0.7627 0.7627 0.8812 0.8812 0.4609 0.6986 0.6986 0.6388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.73032977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92581408 PAW double counting = 34551.80438628 -33882.26403135 entropy T*S EENTRO = -0.07904762 eigenvalues EBANDS = -2597.84277545 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92485909 eV energy without entropy = -445.84581147 energy(sigma->0) = -445.89850988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1412315E-03 (-0.1435361E-05) number of electron 325.9999808 magnetization augmentation part 9.2244383 magnetization Broyden mixing: rms(total) = 0.22186E-02 rms(broyden)= 0.22041E-02 rms(prec ) = 0.25648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4553 7.1139 3.0742 2.5203 2.5203 1.4356 1.4356 1.1177 1.1177 0.9589 0.9589 0.2917 0.7621 0.7621 0.8638 0.8638 0.8669 0.4609 0.6808 0.6808 0.6198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.73659224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92759025 PAW double counting = 34553.89208963 -33884.35237712 entropy T*S EENTRO = -0.07901871 eigenvalues EBANDS = -2597.83781687 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92500032 eV energy without entropy = -445.84598161 energy(sigma->0) = -445.89866075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6089535E-04 (-0.6893180E-06) number of electron 325.9999808 magnetization augmentation part 9.2246913 magnetization Broyden mixing: rms(total) = 0.80282E-03 rms(broyden)= 0.80033E-03 rms(prec ) = 0.93487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 7.1747 3.2758 2.5202 2.3919 1.4027 1.0665 1.0665 1.1303 1.1303 1.0036 1.0036 0.9489 0.7632 0.7632 0.8502 0.8502 0.2917 0.4609 0.6776 0.6776 0.6127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.73358399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92770951 PAW double counting = 34553.58454833 -33884.04463220 entropy T*S EENTRO = -0.07901218 eigenvalues EBANDS = -2597.84121541 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92506121 eV energy without entropy = -445.84604903 energy(sigma->0) = -445.89872382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2165095E-04 (-0.3333754E-06) number of electron 325.9999808 magnetization augmentation part 9.2251851 magnetization Broyden mixing: rms(total) = 0.10925E-02 rms(broyden)= 0.10821E-02 rms(prec ) = 0.12394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 7.4608 3.0334 3.0334 2.4332 1.8606 1.8606 1.1318 1.1318 1.1049 1.1049 1.0085 1.0085 0.7648 0.7648 0.8606 0.8606 0.2917 0.4609 0.7853 0.6753 0.6753 0.6143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.73558669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92766989 PAW double counting = 34553.66593049 -33884.12609313 entropy T*S EENTRO = -0.07901079 eigenvalues EBANDS = -2597.83911736 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92508286 eV energy without entropy = -445.84607207 energy(sigma->0) = -445.89874593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3448148E-04 (-0.3358182E-06) number of electron 325.9999808 magnetization augmentation part 9.2248565 magnetization Broyden mixing: rms(total) = 0.34668E-03 rms(broyden)= 0.33860E-03 rms(prec ) = 0.39186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 7.6133 3.9150 2.8405 2.1772 2.1772 1.6840 1.1217 1.1217 1.0109 1.0109 0.2917 0.9821 0.9821 0.9116 0.9116 0.7640 0.7640 0.8512 0.8512 0.4609 0.6773 0.6773 0.6168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.71646743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92728651 PAW double counting = 34552.62220603 -33883.08255794 entropy T*S EENTRO = -0.07901883 eigenvalues EBANDS = -2597.85769042 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92511734 eV energy without entropy = -445.84609851 energy(sigma->0) = -445.89877773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1072055E-04 (-0.1717120E-06) number of electron 325.9999808 magnetization augmentation part 9.2247973 magnetization Broyden mixing: rms(total) = 0.68656E-03 rms(broyden)= 0.68544E-03 rms(prec ) = 0.77985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 7.6213 4.0607 2.8826 2.2867 2.2867 1.3933 1.1304 1.1304 0.9619 0.9619 1.0728 1.0728 0.9909 0.9909 0.2917 0.7649 0.7649 0.8495 0.8495 0.4609 0.6754 0.6754 0.6159 0.6889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.71048159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92708595 PAW double counting = 34552.79158356 -33883.25184899 entropy T*S EENTRO = -0.07901402 eigenvalues EBANDS = -2597.86357771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92512806 eV energy without entropy = -445.84611404 energy(sigma->0) = -445.89879006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3050554E-05 (-0.4525618E-07) number of electron 325.9999808 magnetization augmentation part 9.2247973 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24159.37925053 -Hartree energ DENC = -38849.70999276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92709910 PAW double counting = 34552.84406599 -33883.30414628 entropy T*S EENTRO = -0.07901687 eigenvalues EBANDS = -2597.86426504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92513112 eV energy without entropy = -445.84611425 energy(sigma->0) = -445.89879216 -------------------------------------------------------------------------------------------------------- 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 -89.9202 2 -89.9253 3 -89.9173 4 -89.9119 5 -90.0536 6 -90.0712 7 -89.8012 8 -90.2692 9 -89.7981 10 -90.2621 11 -89.8822 12 -89.8913 13 -89.9272 14 -89.9201 15 -90.0090 16 -90.2197 17 -90.1806 18 -89.9006 19 -90.2524 20 -89.9567 21 -90.2670 22 -89.9221 23 -89.9330 24 -89.9207 25 -89.8959 26 -89.9831 27 -90.1387 28 -89.8046 29 -90.2700 30 -89.8222 31 -90.2654 32 -89.8916 33 -89.9400 34 -89.9034 35 -89.9719 36 -90.1993 37 -90.3121 38 -89.9037 39 -90.2537 40 -89.9636 41 -90.2651 42 -90.0927 43 -76.0456 44 -76.8562 45 -77.0399 46 -77.0424 47 -76.8007 48 -76.2902 49 -77.0441 50 -77.0486 51 -76.3689 52 -76.8244 53 -77.0352 54 -77.0420 55 -76.8409 56 -76.5717 57 -77.0441 58 -77.0389 59 -40.0626 60 -40.3503 61 -40.3792 62 -39.9270 63 -39.4002 64 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-.723E+01 0.308E-02 0.381E-02 0.162E-02 0.144E+02 -.823E+03 -.288E+02 -.167E+02 0.867E+03 0.361E+02 0.237E+01 -.448E+02 -.744E+01 0.900E-05 -.382E-02 -.271E-03 -.230E+03 -.693E+03 0.232E+03 0.262E+03 0.694E+03 -.245E+03 -.325E+02 -.171E+01 0.131E+02 -.106E-02 0.402E-02 0.539E-02 ----------------------------------------------------------------------------------------------- -.828E+02 0.683E+02 0.420E+02 0.568E-13 0.114E-11 0.171E-12 0.828E+02 -.684E+02 -.420E+02 -.959E-03 0.390E-01 0.359E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51015 7.80152 0.67658 0.001028 -0.001047 0.000213 6.51528 9.75978 4.81534 -0.000429 -0.000243 -0.006595 0.76251 7.79276 2.08527 0.001323 0.001394 0.003383 0.76351 9.71691 3.44158 -0.000155 -0.007041 0.012227 6.59461 13.75666 4.76444 -0.047077 -0.099412 -0.000110 0.78840 13.61906 3.30182 0.040775 0.001045 0.016738 6.49033 11.63036 0.72284 0.019036 -0.023081 -0.003284 6.48253 5.82687 4.79280 -0.000325 0.000054 -0.003679 0.76093 11.61772 2.08210 0.001299 -0.007479 0.010544 0.73298 5.80655 3.39846 0.002874 -0.000044 0.004953 2.68905 16.70407 5.60178 -0.105320 -0.433163 0.275186 6.51526 7.80847 6.12396 -0.000648 -0.005056 0.003266 6.50812 9.74567 10.17654 0.011654 -0.010722 -0.009521 0.76498 7.84351 7.52914 0.002101 -0.005983 0.005326 0.77127 9.83439 8.81270 -0.004016 0.006395 0.006876 6.53056 13.61465 10.30520 0.044795 0.002981 0.009678 0.79734 13.75675 8.89568 -0.010657 -0.193817 0.012671 6.52297 11.76445 6.06797 0.008065 -0.008135 0.001560 6.48273 5.80830 10.21460 -0.000375 0.003745 -0.001778 0.77634 11.81202 7.47695 0.004113 0.088634 0.046059 0.73664 5.83916 8.83130 0.003395 0.004052 0.000615 2.67925 7.80192 0.67801 0.001492 -0.002412 -0.000191 2.68391 9.74345 4.80418 0.001444 0.037055 0.003758 4.59520 7.80813 2.08499 0.001918 -0.005901 0.006121 4.60388 9.73247 3.44611 -0.000409 -0.028180 0.011867 2.68259 13.69938 4.72154 0.087034 0.095085 0.061602 4.65260 13.73581 3.38813 -0.028781 -0.014738 -0.010100 2.71549 11.62527 0.74954 -0.010173 -0.013493 -0.007322 2.64746 5.81710 4.79167 0.002292 0.003446 -0.006522 4.61594 11.68979 2.17008 0.015293 -0.046627 -0.047171 4.56566 5.82074 3.40147 -0.000916 0.000611 0.001235 2.67500 7.79741 6.12123 0.002326 0.008529 -0.002009 2.69321 9.74943 10.18415 -0.008875 -0.000312 -0.001513 4.59411 7.82024 7.51580 -0.001102 0.004375 0.004670 4.60009 9.80033 8.79979 -0.001931 -0.007676 0.009289 2.71599 13.60448 10.33413 -0.024082 -0.008536 -0.000446 4.60749 13.71258 8.87648 -0.017885 0.043977 -0.046994 2.69605 11.73497 6.07453 -0.015223 0.113260 -0.023969 2.65304 5.80836 10.21615 -0.000375 0.004119 -0.002277 4.61049 11.77850 7.48539 -0.002487 -0.013215 -0.002765 4.56712 5.82644 8.82790 0.002376 0.001776 0.002964 4.54609 16.77930 8.05750 -0.247636 0.140383 -0.058050 2.55536 15.00192 5.67697 -0.096452 -0.017575 0.005205 0.86748 14.92872 2.25957 0.001022 0.026454 -0.022603 2.56581 4.51002 5.85495 0.003945 0.007235 0.002008 0.64782 4.49583 2.33993 0.003659 -0.000097 -0.001786 2.78567 14.93083 0.50562 0.034505 0.007437 0.009797 0.83714 15.30065 8.46844 -0.018333 0.139685 -0.012117 2.56596 4.50419 0.44494 0.003749 0.000205 0.001850 0.65129 4.55980 7.73570 0.002675 -0.000156 -0.001944 6.69390 14.96783 5.85415 0.069652 0.012862 0.046196 4.72589 14.97963 2.27223 0.030003 0.011637 -0.018120 6.39546 4.52344 5.85997 0.003320 -0.003030 0.001922 4.48317 4.51234 2.33972 0.002627 0.000848 -0.002147 6.60318 14.94738 0.47190 -0.010426 -0.002201 0.020652 4.56657 15.11400 8.05171 0.030369 0.124754 0.048452 6.39763 4.50402 0.44312 0.002869 0.000238 0.001718 4.48079 4.54028 7.74056 0.003934 -0.001820 -0.001925 0.10137 15.05371 1.61518 -0.018696 0.006658 -0.018746 7.15521 4.44125 6.51273 0.001259 -0.001395 -0.000575 1.40661 4.40622 1.68854 0.000797 -0.003371 -0.000412 2.01899 15.04825 1.15942 -0.001126 -0.000562 -0.000387 0.82164 15.86418 7.64276 0.160574 0.069430 -0.147854 7.15628 4.41126 1.09449 0.001143 -0.003158 -0.001058 1.41436 4.46137 7.08866 -0.000558 -0.002252 0.000986 7.30064 15.74422 5.79081 0.015455 0.094586 -0.009088 3.94953 15.08598 1.63488 -0.021175 0.004524 0.017928 3.32442 4.42571 6.50822 0.002051 -0.002374 -0.000801 5.24162 4.42016 1.68812 0.000630 -0.001562 0.000268 5.84998 15.05383 1.14383 -0.024183 0.028793 0.012615 3.32473 4.41555 1.09660 0.000787 -0.002902 0.000908 5.24217 4.45060 7.09034 0.001144 -0.005057 -0.000385 3.38647 19.04549 7.01685 -0.088993 0.302079 0.231736 3.41297 17.43830 6.98989 0.074763 0.028411 -0.215576 6.05925 17.23792 7.81291 -0.270237 -0.043101 0.005789 2.00848 17.27293 4.24619 0.249781 0.092561 0.165908 4.14650 17.22649 9.54021 0.148480 -0.106796 0.082923 1.05424 16.79551 6.36843 0.281149 -0.131771 -0.108967 3.34076 20.02148 7.17266 0.038961 -0.175656 -0.120152 4.26360 16.65949 4.93774 -0.344878 -0.078165 -0.248727 ----------------------------------------------------------------------------------- total drift: 0.019606 0.017084 0.064047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9251311155 eV energy without entropy= -445.8461142463 energy(sigma->0) = -445.89879216 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.705 0.921 0.174 1.800 6 0.713 0.922 0.154 1.789 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.595 0.879 0.443 1.917 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.905 0.153 1.777 17 0.709 0.907 0.188 1.803 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.062 1.715 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.721 26 0.706 0.922 0.182 1.810 27 0.714 0.903 0.153 1.770 28 0.727 0.938 0.059 1.724 29 0.707 0.914 0.148 1.769 30 0.729 0.929 0.058 1.715 31 0.707 0.914 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.907 0.154 1.779 37 0.707 0.904 0.175 1.786 38 0.727 0.919 0.055 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.627 0.944 0.476 2.047 43 1.243 2.951 0.006 4.200 44 1.247 2.939 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.194 48 1.240 2.960 0.008 4.208 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.948 0.009 4.201 52 1.247 2.940 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.193 56 1.238 2.964 0.005 4.207 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.133 0.006 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.129 0.007 0.000 0.136 74 1.008 2.074 0.006 3.089 75 1.475 3.745 0.006 5.226 76 1.474 3.748 0.005 5.227 77 1.474 3.748 0.006 5.228 78 1.471 3.733 0.003 5.207 79 1.471 3.738 0.006 5.216 80 1.476 3.724 0.004 5.204 -------------------------------------------------- tot 61.80 110.30 5.02 177.12 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 815.330 User time (sec): 813.494 System time (sec): 1.836 Elapsed time (sec): 815.414 Maximum memory used (kb): 1606784. Average memory used (kb): N/A Minor page faults: 179854 Major page faults: 0 Voluntary context switches: 9738