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 18:57:46 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 26 2.35 5 2.35 9 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.100 0.541 0.823- 48 1.65 16 2.35 36 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.601 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.358 0.592 0.520- 11 1.63 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.598 0.748- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.66 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.594 0.743- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.023 0.622 0.738- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.519- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.455 0.724 0.641- 74 1.04 74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69 75 0.802 0.674 0.721- 42 1.61 76 0.376 0.680 0.392- 11 1.59 77 0.561 0.681 0.877- 42 1.60 78 0.132 0.669 0.543- 11 1.62 79 0.438 0.792 0.656- 80 1.64 80 0.573 0.782 0.541- 79 1.64 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) 0.848218910 0.306920280 0.063211370 0.848521510 0.385144790 0.444838010 0.098076980 0.306869980 0.193045300 0.098310220 0.383137070 0.317864270 0.854661050 0.540966350 0.435636410 0.103182520 0.537358060 0.308188210 0.849943130 0.458520410 0.064743360 0.844669460 0.229108790 0.442054090 0.099482980 0.458418100 0.193092290 0.094612860 0.228394180 0.314138930 0.337447960 0.656402650 0.525209590 0.848460800 0.307531610 0.564454660 0.849139800 0.383447300 0.939080350 0.098535730 0.307863850 0.693517480 0.099311350 0.385985670 0.812159100 0.850167170 0.537262970 0.948633640 0.100072820 0.541276450 0.823077730 0.850077090 0.464035880 0.562852600 0.844725560 0.228337480 0.942650820 0.098865900 0.464853490 0.693240840 0.094790080 0.229154300 0.814982890 0.348045180 0.306893520 0.063245020 0.348494760 0.385132290 0.444661830 0.598115780 0.306846630 0.192882270 0.598727590 0.383075590 0.317759660 0.354946550 0.538835050 0.432423990 0.606128880 0.537649090 0.307957780 0.349651200 0.458175590 0.066086040 0.344719090 0.228987510 0.441975800 0.600556320 0.458561500 0.193224550 0.594689310 0.228432570 0.314064880 0.348370520 0.307467630 0.564270420 0.349038130 0.383442480 0.939433650 0.598365400 0.307722510 0.693421220 0.598982370 0.385629620 0.812264340 0.347836680 0.536573480 0.950780590 0.596971880 0.538736580 0.825073640 0.348994350 0.463612720 0.563565270 0.344701880 0.228312630 0.942741130 0.599637610 0.463878620 0.692169860 0.594698020 0.229110980 0.814957100 0.600648940 0.657836540 0.742805210 0.358417990 0.592476490 0.519511270 0.111521260 0.589692870 0.212397480 0.333829790 0.177740250 0.541317740 0.083580380 0.176714060 0.216012650 0.361905320 0.588710950 0.046360870 0.121460150 0.597725050 0.747704970 0.333669750 0.176708860 0.041052100 0.083854120 0.178225640 0.714758190 0.848137220 0.594863580 0.522081580 0.613854250 0.589531860 0.211225020 0.833697330 0.177938530 0.541580390 0.583782610 0.176748750 0.215961730 0.861641060 0.589517410 0.044415480 0.593749570 0.593702620 0.743497030 0.833807630 0.176755950 0.041013770 0.583740770 0.178134920 0.714892730 0.011811080 0.593152470 0.151986990 0.932963560 0.174687420 0.601761410 0.182570050 0.173276890 0.155829580 0.262031740 0.593364810 0.106038120 0.022970980 0.622058340 0.737734360 0.932726010 0.173362730 0.101290980 0.183204300 0.174829770 0.654691740 0.941824900 0.621159170 0.519494920 0.512857660 0.593310020 0.151875140 0.433001110 0.174459350 0.601546380 0.682715310 0.173334370 0.155726600 0.761947170 0.593650440 0.104884280 0.432635380 0.173300600 0.101269660 0.683067200 0.174814260 0.654780270 0.454674790 0.723967800 0.640525340 0.460175020 0.682792100 0.638272200 0.801798570 0.673827670 0.721340210 0.375567350 0.680330190 0.391805930 0.560709490 0.680746310 0.877032530 0.131707450 0.669161950 0.543172050 0.438102260 0.792233240 0.656148860 0.572737750 0.781523810 0.540824630 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) 0.84821891 0.30692028 0.06321137 0.84852151 0.38514479 0.44483801 0.09807698 0.30686998 0.19304530 0.09831022 0.38313707 0.31786427 0.85466105 0.54096635 0.43563641 0.10318252 0.53735806 0.30818821 0.84994313 0.45852041 0.06474336 0.84466946 0.22910879 0.44205409 0.09948298 0.45841810 0.19309229 0.09461286 0.22839418 0.31413893 0.33744796 0.65640265 0.52520959 0.84846080 0.30753161 0.56445466 0.84913980 0.38344730 0.93908035 0.09853573 0.30786385 0.69351748 0.09931135 0.38598567 0.81215910 0.85016717 0.53726297 0.94863364 0.10007282 0.54127645 0.82307773 0.85007709 0.46403588 0.56285260 0.84472556 0.22833748 0.94265082 0.09886590 0.46485349 0.69324084 0.09479008 0.22915430 0.81498289 0.34804518 0.30689352 0.06324502 0.34849476 0.38513229 0.44466183 0.59811578 0.30684663 0.19288227 0.59872759 0.38307559 0.31775966 0.35494655 0.53883505 0.43242399 0.60612888 0.53764909 0.30795778 0.34965120 0.45817559 0.06608604 0.34471909 0.22898751 0.44197580 0.60055632 0.45856150 0.19322455 0.59468931 0.22843257 0.31406488 0.34837052 0.30746763 0.56427042 0.34903813 0.38344248 0.93943365 0.59836540 0.30772251 0.69342122 0.59898237 0.38562962 0.81226434 0.34783668 0.53657348 0.95078059 0.59697188 0.53873658 0.82507364 0.34899435 0.46361272 0.56356527 0.34470188 0.22831263 0.94274113 0.59963761 0.46387862 0.69216986 0.59469802 0.22911098 0.81495710 0.60064894 0.65783654 0.74280521 0.35841799 0.59247649 0.51951127 0.11152126 0.58969287 0.21239748 0.33382979 0.17774025 0.54131774 0.08358038 0.17671406 0.21601265 0.36190532 0.58871095 0.04636087 0.12146015 0.59772505 0.74770497 0.33366975 0.17670886 0.04105210 0.08385412 0.17822564 0.71475819 0.84813722 0.59486358 0.52208158 0.61385425 0.58953186 0.21122502 0.83369733 0.17793853 0.54158039 0.58378261 0.17674875 0.21596173 0.86164106 0.58951741 0.04441548 0.59374957 0.59370262 0.74349703 0.83380763 0.17675595 0.04101377 0.58374077 0.17813492 0.71489273 0.01181108 0.59315247 0.15198699 0.93296356 0.17468742 0.60176141 0.18257005 0.17327689 0.15582958 0.26203174 0.59336481 0.10603812 0.02297098 0.62205834 0.73773436 0.93272601 0.17336273 0.10129098 0.18320430 0.17482977 0.65469174 0.94182490 0.62115917 0.51949492 0.51285766 0.59331002 0.15187514 0.43300111 0.17445935 0.60154638 0.68271531 0.17333437 0.15572660 0.76194717 0.59365044 0.10488428 0.43263538 0.17330060 0.10126966 0.68306720 0.17481426 0.65478027 0.45467479 0.72396780 0.64052534 0.46017502 0.68279210 0.63827220 0.80179857 0.67382767 0.72134021 0.37556735 0.68033019 0.39180593 0.56070949 0.68074631 0.87703253 0.13170745 0.66916195 0.54317205 0.43810226 0.79223324 0.65614886 0.57273775 0.78152381 0.54082463 position of ions in cartesian coordinates (Angst): 6.49998633 7.77312440 0.68503805 6.50230518 9.75425398 4.82082517 0.75157371 7.77185049 2.09208211 0.75336105 9.70340606 3.44477774 6.54935309 13.70062197 4.72110504 0.79069797 13.60923770 3.33991576 6.51319920 11.61257961 0.70164063 6.47278654 5.80245504 4.79065511 0.76234802 11.60998848 2.09259135 0.72502781 5.78435668 3.40440526 2.58589746 16.62418479 5.69183288 6.50183996 7.78860706 6.11714191 6.50704320 9.71126301 10.17705791 0.75508915 7.79702144 7.51582925 0.76103281 9.77555028 8.80157933 6.51491604 13.60682943 10.28058940 0.76686803 13.70847563 8.91990736 6.51422575 11.75226550 6.09977997 6.47321644 5.78292069 10.21575203 0.75761928 11.77297246 7.51283123 0.72638586 5.80360763 8.83218147 2.66710502 7.77244667 0.68540273 2.67055020 9.75393740 4.81891586 4.58342103 7.77125912 2.09031531 4.58810939 9.70184901 3.44364405 2.71999091 13.64664424 4.68629121 4.64482622 13.61660838 3.33741853 2.67941211 11.60384663 0.71619160 2.64161686 5.79938348 4.78980666 4.60212314 11.61362026 2.09402469 4.55716365 5.78532895 3.40360276 2.66959813 7.78698669 6.11514525 2.67471409 9.71114094 10.18088672 4.58533390 7.79344183 7.51478605 4.59006180 9.76653288 8.80271984 2.66550726 13.58936727 10.30385646 4.57465521 13.64415037 8.94153756 2.67437860 11.74154847 6.10750336 2.64148498 5.78229133 10.21673074 4.59508297 11.74828271 7.50122474 4.55723040 5.80251050 8.83190198 4.60283289 16.66049978 8.04997319 2.74659290 15.00517808 5.63007871 0.85459857 14.93467956 2.30180671 2.55817106 4.50148512 5.86640109 0.64048481 4.47549563 2.34098525 2.77331666 14.90981126 0.50242480 0.93076128 15.13810416 8.10307316 2.55694466 4.47536393 0.44489228 0.64258251 4.51377820 7.74602034 6.49936033 15.06563400 5.65793382 4.70402650 14.93060179 2.28910046 6.38870601 4.50650680 5.86924750 4.47358452 4.47637419 2.34043342 6.60284161 14.93023583 0.48134210 4.54996233 15.03623129 8.05747062 6.38955125 4.47655654 0.44447689 4.47326389 4.51148061 7.74747839 0.09050949 15.02229809 1.64712253 7.14939306 4.42416854 6.52144486 1.39905255 4.38844517 1.68876567 2.00797543 15.02767585 1.14916268 0.17602892 15.75437393 7.99501907 7.14757269 4.39061917 1.09771669 1.40391287 4.42777372 7.09506461 7.21729839 15.73160137 5.62990152 3.93007953 15.02628823 1.64591038 3.31813081 4.41839239 6.51911452 5.23171569 4.38990092 1.68764965 5.83887736 15.03490977 1.13665821 3.31532818 4.38904566 1.09748564 5.23441226 4.42738091 7.09602403 3.48421838 18.33535330 6.94153965 3.52636720 17.29252928 6.91712178 6.14426262 17.06549434 7.81735140 2.87801016 17.23017846 4.24610273 4.29677289 17.24071720 9.50462956 1.00928736 16.94732938 5.88649673 3.35722143 20.06425748 7.11085579 4.38894665 19.79302832 5.86105713 -------------------------------------------------------------------------------------------------------- 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 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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 2342 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 : 1696 total energy-change (2. order) : 0.2097272E+04 (-0.1159975E+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 = 22057.99164545 -Hartree energ DENC = -36240.49566675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80211346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02660654 eigenvalues EBANDS = -530.14035751 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.27169408 eV energy without entropy = 2097.24508754 energy(sigma->0) = 2097.26282523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2238165E+04 (-0.2151532E+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 = 22057.99164545 -Hartree energ DENC = -36240.49566675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80211346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00397458 eigenvalues EBANDS = -2768.28255331 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.89313367 eV energy without entropy = -140.89710825 energy(sigma->0) = -140.89445853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3210363E+03 (-0.3173314E+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 = 22057.99164545 -Hartree energ DENC = -36240.49566675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80211346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00690175 eigenvalues EBANDS = -3089.32181080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.92946400 eV energy without entropy = -461.93636575 energy(sigma->0) = -461.93176458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1364677E+02 (-0.1343912E+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 = 22057.99164545 -Hartree energ DENC = -36240.49566675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80211346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02726249 eigenvalues EBANDS = -3102.93441409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.57623153 eV energy without entropy = -475.54896904 energy(sigma->0) = -475.56714403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.5252796E+00 (-0.5248719E+00) number of electron 325.9999684 magnetization augmentation part 12.3506069 magnetization Broyden mixing: rms(total) = 0.43417E+01 rms(broyden)= 0.43387E+01 rms(prec ) = 0.45472E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36240.49566675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80211346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02868523 eigenvalues EBANDS = -3103.45827096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.10151114 eV energy without entropy = -476.07282591 energy(sigma->0) = -476.09194940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1930588E+02 (-0.1953138E+02) number of electron 325.9999704 magnetization augmentation part 7.8811443 magnetization Broyden mixing: rms(total) = 0.41012E+01 rms(broyden)= 0.40993E+01 rms(prec ) = 0.45001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5414 0.5414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36627.31967433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.11867174 PAW double counting = 19968.31476286 -19299.93713272 entropy T*S EENTRO = 0.01919689 eigenvalues EBANDS = -2717.86497211 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.79562801 eV energy without entropy = -456.81482490 energy(sigma->0) = -456.80202697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4560950E+01 (-0.4229655E+01) number of electron 325.9999723 magnetization augmentation part 9.6076166 magnetization Broyden mixing: rms(total) = 0.21959E+01 rms(broyden)= 0.21934E+01 rms(prec ) = 0.23374E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7636 1.1631 0.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36666.10599155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53208028 PAW double counting = 23606.48610144 -22936.06630736 entropy T*S EENTRO = -0.02180617 eigenvalues EBANDS = -2674.93227476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.23467847 eV energy without entropy = -452.21287229 energy(sigma->0) = -452.22740974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6886770E+01 (-0.9819067E+00) number of electron 325.9999722 magnetization augmentation part 9.3817200 magnetization Broyden mixing: rms(total) = 0.10591E+01 rms(broyden)= 0.10569E+01 rms(prec ) = 0.11224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 0.3823 0.9551 1.7048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36711.31612354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39128428 PAW double counting = 29129.25443951 -28459.77688552 entropy T*S EENTRO = -0.07359390 eigenvalues EBANDS = -2626.70054894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34790845 eV energy without entropy = -445.27431455 energy(sigma->0) = -445.32337715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1583479E+00 (-0.1287613E+01) number of electron 325.9999735 magnetization augmentation part 8.9458450 magnetization Broyden mixing: rms(total) = 0.91367E+00 rms(broyden)= 0.90704E+00 rms(prec ) = 0.94684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 1.6914 0.9652 0.4082 0.5798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36739.71820707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.09994474 PAW double counting = 33734.59932095 -33065.73977761 entropy T*S EENTRO = 0.00321658 eigenvalues EBANDS = -2602.62427364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50625639 eV energy without entropy = -445.50947297 energy(sigma->0) = -445.50732858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.7391404E+00 (-0.9448303E-01) number of electron 325.9999728 magnetization augmentation part 8.9506917 magnetization Broyden mixing: rms(total) = 0.67903E+00 rms(broyden)= 0.67852E+00 rms(prec ) = 0.71412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 1.9842 1.9842 0.9936 0.3918 0.6073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36746.31957346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.56206217 PAW double counting = 34144.20800459 -33475.10723276 entropy T*S EENTRO = 0.00326215 eigenvalues EBANDS = -2595.98715837 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76711601 eV energy without entropy = -444.77037816 energy(sigma->0) = -444.76820340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1602433E+01 (-0.2181949E+01) number of electron 325.9999720 magnetization augmentation part 9.7493505 magnetization Broyden mixing: rms(total) = 0.13817E+01 rms(broyden)= 0.13717E+01 rms(prec ) = 0.15116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9853 2.1877 1.0899 1.0899 0.3801 0.5821 0.5821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36763.29840861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.93313657 PAW double counting = 34281.84707954 -33612.03048365 entropy T*S EENTRO = -0.00853803 eigenvalues EBANDS = -2581.68585490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.36954942 eV energy without entropy = -446.36101139 energy(sigma->0) = -446.36670341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.2185140E+01 (-0.1030862E+00) number of electron 325.9999727 magnetization augmentation part 9.1366506 magnetization Broyden mixing: rms(total) = 0.15192E+00 rms(broyden)= 0.10584E+00 rms(prec ) = 0.11305E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 2.3967 1.1564 1.1564 0.7890 0.3728 0.5236 0.5236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36762.14742421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06787707 PAW double counting = 35064.93778568 -34395.49408903 entropy T*S EENTRO = -0.02905554 eigenvalues EBANDS = -2581.39302301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18440939 eV energy without entropy = -444.15535384 energy(sigma->0) = -444.17472420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1662599E+00 (-0.2546386E-01) number of electron 325.9999727 magnetization augmentation part 9.1606268 magnetization Broyden mixing: rms(total) = 0.63895E-01 rms(broyden)= 0.63230E-01 rms(prec ) = 0.69756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9482 2.2985 1.5202 0.7926 0.7926 0.8027 0.5044 0.5044 0.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36767.32397049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28199399 PAW double counting = 35228.66739306 -34559.20941932 entropy T*S EENTRO = -0.01850679 eigenvalues EBANDS = -2576.62167943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35066932 eV energy without entropy = -444.33216253 energy(sigma->0) = -444.34450039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4922383E-02 (-0.1138527E-02) number of electron 325.9999728 magnetization augmentation part 9.1514282 magnetization Broyden mixing: rms(total) = 0.40357E-01 rms(broyden)= 0.40075E-01 rms(prec ) = 0.42978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1076 2.4151 2.4151 0.9221 0.9221 0.9397 0.9397 0.5213 0.5213 0.3719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36767.44679471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25556724 PAW double counting = 35135.74580669 -34466.25691254 entropy T*S EENTRO = -0.01811992 eigenvalues EBANDS = -2576.50865813 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35559171 eV energy without entropy = -444.33747179 energy(sigma->0) = -444.34955173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.7872201E-02 (-0.1090388E-02) number of electron 325.9999727 magnetization augmentation part 9.1659016 magnetization Broyden mixing: rms(total) = 0.47520E-01 rms(broyden)= 0.47448E-01 rms(prec ) = 0.53125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1164 2.5327 2.5327 1.1476 1.1476 0.7950 0.7950 0.7983 0.5220 0.5220 0.3716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36770.05652073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33326565 PAW double counting = 34974.41906633 -34304.85219915 entropy T*S EENTRO = -0.02099641 eigenvalues EBANDS = -2574.05959926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36346391 eV energy without entropy = -444.34246750 energy(sigma->0) = -444.35646511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.1788008E-03 (-0.3818594E-03) number of electron 325.9999728 magnetization augmentation part 9.1407727 magnetization Broyden mixing: rms(total) = 0.18591E-01 rms(broyden)= 0.17764E-01 rms(prec ) = 0.19685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 2.5611 2.5611 1.1521 1.1521 0.8262 0.8262 0.7209 0.5238 0.5238 0.3724 0.3341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36770.73695850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38057493 PAW double counting = 34964.53973307 -34294.97911529 entropy T*S EENTRO = -0.01900593 eigenvalues EBANDS = -2573.42203306 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36328511 eV energy without entropy = -444.34427918 energy(sigma->0) = -444.35694980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1415641E-02 (-0.7728744E-04) number of electron 325.9999728 magnetization augmentation part 9.1426486 magnetization Broyden mixing: rms(total) = 0.12273E-01 rms(broyden)= 0.12262E-01 rms(prec ) = 0.13777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1135 2.5407 2.5407 1.5602 1.0230 1.0230 0.9316 0.8413 0.8413 0.6371 0.5261 0.5261 0.3715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36770.94782925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38135476 PAW double counting = 34951.31630529 -34281.75299557 entropy T*S EENTRO = -0.01876165 eigenvalues EBANDS = -2573.21629399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36470075 eV energy without entropy = -444.34593910 energy(sigma->0) = -444.35844686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1456457E-02 (-0.5759495E-04) number of electron 325.9999728 magnetization augmentation part 9.1398993 magnetization Broyden mixing: rms(total) = 0.17517E-01 rms(broyden)= 0.17488E-01 rms(prec ) = 0.19250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 2.6060 2.6060 1.7272 1.2115 1.2115 0.9225 0.8232 0.8232 0.3715 0.7431 0.5409 0.5409 0.5437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36771.44134525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40008993 PAW double counting = 34949.26818648 -34279.70224757 entropy T*S EENTRO = -0.01939057 eigenvalues EBANDS = -2572.74496989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36615720 eV energy without entropy = -444.34676664 energy(sigma->0) = -444.35969368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1695875E-02 (-0.5102875E-04) number of electron 325.9999728 magnetization augmentation part 9.1479747 magnetization Broyden mixing: rms(total) = 0.47798E-02 rms(broyden)= 0.45402E-02 rms(prec ) = 0.58306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 2.7336 2.5760 2.0327 1.2583 1.2583 0.9005 0.9005 0.8675 0.8675 0.8559 0.3715 0.6157 0.5314 0.5314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36772.05520038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40097764 PAW double counting = 34931.71878212 -34262.14781483 entropy T*S EENTRO = -0.01848089 eigenvalues EBANDS = -2572.13963641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36785308 eV energy without entropy = -444.34937219 energy(sigma->0) = -444.36169278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1075776E-02 (-0.2539715E-04) number of electron 325.9999728 magnetization augmentation part 9.1458755 magnetization Broyden mixing: rms(total) = 0.51874E-02 rms(broyden)= 0.51685E-02 rms(prec ) = 0.59192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 2.9128 2.3988 1.9073 1.3147 1.3147 1.1168 1.1168 0.8049 0.8049 0.3715 0.7296 0.7296 0.5335 0.5335 0.5367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36772.38773584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40868955 PAW double counting = 34931.93677591 -34262.37004699 entropy T*S EENTRO = -0.01874327 eigenvalues EBANDS = -2571.81138788 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36892886 eV energy without entropy = -444.35018559 energy(sigma->0) = -444.36268110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.9222620E-03 (-0.2701239E-04) number of electron 325.9999728 magnetization augmentation part 9.1502041 magnetization Broyden mixing: rms(total) = 0.72201E-02 rms(broyden)= 0.71640E-02 rms(prec ) = 0.80635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 3.1671 2.4190 2.2427 1.1980 1.1980 1.0732 1.0732 0.9681 0.9681 0.8141 0.8141 0.3715 0.7095 0.5343 0.5343 0.5788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36772.72522465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40974124 PAW double counting = 34931.46414773 -34261.89835698 entropy T*S EENTRO = -0.01837486 eigenvalues EBANDS = -2571.47530326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36985112 eV energy without entropy = -444.35147626 energy(sigma->0) = -444.36372617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.7768414E-03 (-0.9571535E-05) number of electron 325.9999728 magnetization augmentation part 9.1494053 magnetization Broyden mixing: rms(total) = 0.44980E-02 rms(broyden)= 0.44964E-02 rms(prec ) = 0.50462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2228 3.5950 2.2673 2.2673 1.4564 1.4564 1.3805 1.0916 1.0916 0.8354 0.8354 0.9690 0.3715 0.7654 0.7654 0.5348 0.5348 0.5705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36773.00983452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41392051 PAW double counting = 34934.04463183 -34264.47875739 entropy T*S EENTRO = -0.01845357 eigenvalues EBANDS = -2571.19565447 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37062796 eV energy without entropy = -444.35217439 energy(sigma->0) = -444.36447677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.6324795E-03 (-0.1058910E-04) number of electron 325.9999728 magnetization augmentation part 9.1493342 magnetization Broyden mixing: rms(total) = 0.49599E-02 rms(broyden)= 0.49596E-02 rms(prec ) = 0.54859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 5.4262 2.5706 2.5706 1.7497 1.3132 1.3132 1.0759 1.0759 1.0319 1.0319 0.7979 0.7979 0.3715 0.7641 0.7641 0.5345 0.5345 0.5646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36773.30239102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41673213 PAW double counting = 34939.01476311 -34269.44911045 entropy T*S EENTRO = -0.01845099 eigenvalues EBANDS = -2570.90632288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37126044 eV energy without entropy = -444.35280945 energy(sigma->0) = -444.36511011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.3250123E-03 (-0.4528512E-05) number of electron 325.9999728 magnetization augmentation part 9.1476456 magnetization Broyden mixing: rms(total) = 0.13234E-02 rms(broyden)= 0.12763E-02 rms(prec ) = 0.14021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 6.0125 2.7862 2.4766 1.6799 1.4558 1.4558 1.1723 1.1723 1.0232 1.0232 0.8144 0.8144 0.3715 0.7882 0.7882 0.7307 0.5347 0.5347 0.5678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36773.50170568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41921863 PAW double counting = 34943.34108932 -34273.77821923 entropy T*S EENTRO = -0.01857363 eigenvalues EBANDS = -2570.70691454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37158545 eV energy without entropy = -444.35301183 energy(sigma->0) = -444.36539424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.9795094E-04 (-0.4319950E-05) number of electron 325.9999728 magnetization augmentation part 9.1474474 magnetization Broyden mixing: rms(total) = 0.11432E-02 rms(broyden)= 0.11340E-02 rms(prec ) = 0.11996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 6.2356 2.8543 2.4084 1.7398 1.3962 1.3962 1.0878 1.0878 1.0475 1.0475 0.8153 0.8153 0.7850 0.7850 0.3715 0.7512 0.7512 0.5346 0.5346 0.5650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36773.52150090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41803385 PAW double counting = 34942.86974088 -34273.30687763 entropy T*S EENTRO = -0.01860920 eigenvalues EBANDS = -2570.68599007 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37168340 eV energy without entropy = -444.35307421 energy(sigma->0) = -444.36548034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2540749E-04 (-0.4068189E-06) number of electron 325.9999728 magnetization augmentation part 9.1474341 magnetization Broyden mixing: rms(total) = 0.69229E-03 rms(broyden)= 0.69138E-03 rms(prec ) = 0.73944E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 6.4148 2.8254 2.4251 2.0535 1.3435 1.3435 1.0158 1.0158 1.2573 1.2573 1.0375 1.0375 0.8139 0.8139 0.3715 0.7947 0.7947 0.7389 0.5346 0.5346 0.5663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36773.53335611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41805307 PAW double counting = 34942.90669805 -34273.34332535 entropy T*S EENTRO = -0.01861290 eigenvalues EBANDS = -2570.67468523 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37170881 eV energy without entropy = -444.35309591 energy(sigma->0) = -444.36550451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3621992E-04 (-0.9742802E-06) number of electron 325.9999728 magnetization augmentation part 9.1472965 magnetization Broyden mixing: rms(total) = 0.33256E-03 rms(broyden)= 0.33041E-03 rms(prec ) = 0.36448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 6.9570 3.0274 2.3654 1.9976 1.4968 1.4968 1.3973 1.3973 1.0160 1.0160 0.9659 0.9659 0.8153 0.8153 0.9447 0.9447 0.3715 0.7666 0.7666 0.5346 0.5346 0.5664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36773.55555896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41823721 PAW double counting = 34943.09133511 -34273.52747510 entropy T*S EENTRO = -0.01862169 eigenvalues EBANDS = -2570.65318126 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37174503 eV energy without entropy = -444.35312334 energy(sigma->0) = -444.36553780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.3667036E-04 (-0.2613450E-06) number of electron 325.9999728 magnetization augmentation part 9.1472785 magnetization Broyden mixing: rms(total) = 0.24652E-03 rms(broyden)= 0.24623E-03 rms(prec ) = 0.26936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 7.1983 3.1914 2.5180 2.5180 1.9376 1.3479 1.3479 1.2271 1.2271 0.9825 0.9825 1.0007 1.0007 0.8137 0.8137 0.3715 0.8724 0.8039 0.8039 0.7686 0.5346 0.5346 0.5663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36773.56067473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41748628 PAW double counting = 34942.27997331 -34272.71555737 entropy T*S EENTRO = -0.01862404 eigenvalues EBANDS = -2570.64790481 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37178170 eV energy without entropy = -444.35315766 energy(sigma->0) = -444.36557369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1867531E-04 (-0.1600064E-06) number of electron 325.9999728 magnetization augmentation part 9.1472997 magnetization Broyden mixing: rms(total) = 0.33389E-03 rms(broyden)= 0.33376E-03 rms(prec ) = 0.35448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 7.2774 3.0554 2.6355 2.6355 1.6840 1.4556 1.4556 1.2603 1.2603 1.0295 1.0295 0.3715 0.9720 0.9720 0.8171 0.8171 0.9065 0.9065 0.5346 0.5346 0.7544 0.7544 0.7562 0.5664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36773.56090384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41687708 PAW double counting = 34941.35083146 -34271.78588591 entropy T*S EENTRO = -0.01862704 eigenvalues EBANDS = -2570.64761179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37180038 eV energy without entropy = -444.35317333 energy(sigma->0) = -444.36559136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5808499E-05 (-0.6679517E-07) number of electron 325.9999728 magnetization augmentation part 9.1472997 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.99164545 -Hartree energ DENC = -36773.55963595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41650819 PAW double counting = 34941.02314285 -34271.45825186 entropy T*S EENTRO = -0.01861898 eigenvalues EBANDS = -2570.64847009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37180618 eV energy without entropy = -444.35318721 energy(sigma->0) = -444.36559986 -------------------------------------------------------------------------------------------------------- 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 -89.6053 2 -89.6474 3 -89.6049 4 -89.6148 5 -89.7413 6 -89.7519 7 -89.4720 8 -89.9484 9 -89.4734 10 -89.9419 11 -90.5086 12 -89.5756 13 -89.6177 14 -89.5820 15 -89.6632 16 -89.7350 17 -89.7393 18 -89.5893 19 -89.9388 20 -89.5993 21 -89.9489 22 -89.6025 23 -89.6544 24 -89.6044 25 -89.6174 26 -89.8693 27 -89.7251 28 -89.4507 29 -89.9501 30 -89.4686 31 -89.9401 32 -89.5784 33 -89.6187 34 -89.5797 35 -89.6596 36 -89.6817 37 -89.8510 38 -89.6120 39 -89.9378 40 -89.6166 41 -89.9469 42 -90.4422 43 -76.5575 44 -76.6019 45 -76.7418 46 -76.7471 47 -76.5319 48 -76.3670 49 -76.7455 50 -76.7450 51 -76.3124 52 -76.5560 53 -76.7392 54 -76.7440 55 -76.5683 56 -76.5390 57 -76.7456 58 -76.7396 59 -39.8124 60 -40.0498 61 -40.0829 62 -39.7615 63 -40.2364 64 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4.79066 0.003557 0.002527 -0.001553 0.76235 11.60999 2.09259 -0.011620 -0.017592 -0.016080 0.72503 5.78436 3.40441 0.001901 0.001234 0.006539 2.58590 16.62418 5.69183 -0.047832 -0.047552 0.020755 6.50184 7.78861 6.11714 0.002252 0.002463 0.006332 6.50704 9.71126 10.17706 0.006820 0.012429 -0.008812 0.75509 7.79702 7.51583 0.002119 0.004527 -0.003132 0.76103 9.77555 8.80158 -0.006064 -0.009376 0.006607 6.51492 13.60683 10.28059 0.000749 -0.016231 0.007720 0.76687 13.70848 8.91991 0.001251 -0.078035 0.065540 6.51423 11.75227 6.09978 -0.002151 -0.007883 -0.010151 6.47322 5.78292 10.21575 0.001089 0.001231 -0.005872 0.75762 11.77297 7.51283 -0.003559 -0.022090 -0.001612 0.72639 5.80361 8.83218 0.002217 0.006015 0.000793 2.66711 7.77245 0.68540 -0.000661 -0.001871 0.002064 2.67055 9.75394 4.81892 0.005375 -0.026725 -0.023322 4.58342 7.77126 2.09032 0.000918 0.009677 0.005145 4.58811 9.70185 3.44364 0.001562 0.019211 0.007301 2.71999 13.64664 4.68629 -0.008380 0.053905 0.044795 4.64483 13.61661 3.33742 -0.000305 -0.016919 0.010037 2.67941 11.60385 0.71619 0.001812 -0.026855 0.034754 2.64162 5.79938 4.78981 0.000465 0.004581 -0.001777 4.60212 11.61362 2.09402 0.018460 -0.019863 -0.032657 4.55716 5.78533 3.40360 -0.000652 -0.000016 0.006837 2.66960 7.78699 6.11515 0.000681 -0.001062 0.004112 2.67471 9.71114 10.18089 -0.005885 0.001978 -0.010308 4.58533 7.79344 7.51479 -0.000459 -0.007911 -0.008312 4.59006 9.76653 8.80272 0.005580 -0.021685 0.014961 2.66551 13.58937 10.30386 0.027905 -0.017533 -0.007369 4.57466 13.64415 8.94154 0.038039 -0.023725 0.010344 2.67438 11.74155 6.10750 -0.002782 -0.041313 -0.002316 2.64148 5.78229 10.21673 0.000666 -0.000093 -0.004990 4.59508 11.74828 7.50122 0.003425 -0.014064 0.016331 4.55723 5.80251 8.83190 -0.001309 -0.000374 0.003798 4.60283 16.66050 8.04997 -0.054035 0.023075 -0.017632 2.74659 15.00518 5.63008 -0.021790 0.038722 -0.013847 0.85460 14.93468 2.30181 -0.002375 0.001795 -0.001601 2.55817 4.50149 5.86640 0.000931 0.005283 0.000651 0.64048 4.47550 2.34099 0.001164 0.001695 0.000945 2.77332 14.90981 0.50242 0.003073 0.012217 0.014282 0.93076 15.13810 8.10307 -0.177842 0.147745 -0.036596 2.55694 4.47536 0.44489 0.001596 -0.000026 0.000392 0.64258 4.51378 7.74602 0.001748 0.001779 0.001319 6.49936 15.06563 5.65793 -0.035414 -0.011652 0.004677 4.70403 14.93060 2.28910 0.006528 0.006418 0.002874 6.38871 4.50651 5.86925 0.001141 -0.000158 -0.000329 4.47358 4.47637 2.34043 0.000488 -0.001990 0.000528 6.60284 14.93024 0.48134 0.009076 0.021823 0.005809 4.54996 15.03623 8.05747 -0.027436 -0.001494 0.006698 6.38955 4.47656 0.44448 -0.000041 0.000396 -0.000047 4.47326 4.51148 7.74748 0.001428 -0.000991 0.000722 0.09051 15.02230 1.64712 -0.008926 0.014854 -0.001750 7.14939 4.42417 6.52144 0.003114 -0.000963 0.001381 1.39905 4.38845 1.68877 0.003260 -0.000907 -0.001409 2.00798 15.02768 1.14916 -0.010486 0.013322 0.013982 0.17603 15.75437 7.99502 0.069344 -0.079206 0.029421 7.14757 4.39062 1.09772 0.002683 -0.001268 0.001425 1.40391 4.42777 7.09506 0.002619 -0.000984 -0.000226 7.21730 15.73160 5.62990 0.002545 0.031494 -0.027333 3.93008 15.02629 1.64591 -0.005022 0.006938 0.003422 3.31813 4.41839 6.51911 0.003072 0.001865 0.001317 5.23172 4.38990 1.68765 0.003401 -0.001390 -0.001570 5.83888 15.03491 1.13666 -0.005107 -0.000644 -0.009772 3.31533 4.38905 1.09749 0.003760 -0.000873 0.002555 5.23441 4.42738 7.09602 0.003436 -0.001276 -0.001309 3.48422 18.33535 6.94154 -0.027171 -0.066665 0.030233 3.52637 17.29253 6.91712 0.014586 0.030810 -0.043088 6.14426 17.06549 7.81735 0.069917 -0.017494 -0.058590 2.87801 17.23018 4.24610 0.103377 0.009018 -0.041803 4.29677 17.24072 9.50463 -0.033857 -0.039578 0.096260 1.00929 16.94733 5.88650 -0.011504 -0.064405 -0.025116 3.35722 20.06426 7.11086 0.039601 0.055355 -0.050259 4.38895 19.79303 5.86106 0.034354 0.212308 -0.041524 ----------------------------------------------------------------------------------- total drift: -0.002371 -0.011053 -0.032542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3718061842 eV energy without entropy= -444.3531872089 energy(sigma->0) = -444.36559986 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.924 0.061 1.708 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.704 0.926 0.164 1.794 6 0.709 0.930 0.151 1.790 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.059 1.724 10 0.706 0.917 0.148 1.771 11 0.628 0.955 0.484 2.067 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.709 0.929 0.151 1.789 17 0.705 0.926 0.164 1.796 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.918 0.055 1.698 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.930 0.062 1.715 26 0.705 0.920 0.165 1.790 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.934 0.153 1.796 37 0.704 0.922 0.168 1.793 38 0.724 0.923 0.056 1.703 39 0.706 0.918 0.148 1.772 40 0.724 0.921 0.056 1.702 41 0.706 0.916 0.148 1.770 42 0.628 0.959 0.490 2.077 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.246 2.940 0.010 4.195 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.197 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.934 0.009 4.190 56 1.235 2.979 0.005 4.219 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.147 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 0.146 0.006 0.000 0.152 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.149 74 0.960 2.267 0.008 3.234 75 1.472 3.754 0.005 5.231 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.231 78 1.472 3.755 0.005 5.232 79 1.503 3.556 0.004 5.063 80 1.505 3.547 0.003 5.056 -------------------------------------------------- tot 61.83 110.41 5.01 177.25 total amount of memory used by VASP MPI-rank0 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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): 784.409 User time (sec): 782.633 System time (sec): 1.776 Elapsed time (sec): 784.537 Maximum memory used (kb): 1606732. Average memory used (kb): N/A Minor page faults: 179200 Major page faults: 0 Voluntary context switches: 10284