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 18:18:34 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.337 0.658 0.523- 76 1.59 78 1.64 43 1.66 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.849 0.538 0.948- 55 1.68 7 2.36 37 2.37 17 2.37 17 0.102 0.542 0.823- 48 1.63 36 2.36 16 2.37 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.445- 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 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.37 27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37 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 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.596 0.540 0.824- 56 1.64 36 2.35 16 2.37 40 2.38 38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.599 0.465 0.693- 35 2.38 38 2.38 37 2.38 18 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39 42 0.602 0.660 0.739- 77 1.61 75 1.61 56 1.66 74 1.67 43 0.354 0.593 0.521- 26 1.64 11 1.66 44 0.111 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 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.128 0.599 0.753- 63 0.97 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.854 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.595 0.744- 37 1.64 42 1.66 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 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.030 0.622 0.735- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.941 0.622 0.520- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.436 0.746 0.655- 79 1.00 74 0.467 0.685 0.632- 42 1.67 11 1.68 75 0.805 0.675 0.721- 42 1.61 76 0.362 0.679 0.385- 11 1.59 77 0.557 0.680 0.877- 42 1.61 78 0.130 0.669 0.549- 11 1.64 79 0.414 0.784 0.679- 73 1.00 80 0.596 0.746 0.510- 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) 0.848317760 0.307060820 0.063023180 0.848852720 0.385119470 0.444738080 0.098297450 0.307003830 0.193012870 0.098581520 0.383141380 0.317895000 0.855687760 0.541196200 0.436819110 0.104051290 0.537534210 0.307605220 0.849798160 0.458703960 0.064417290 0.845020910 0.229287870 0.442184890 0.099707200 0.458457080 0.193236630 0.094880270 0.228540670 0.313909720 0.337324050 0.658467990 0.523126020 0.848741020 0.307663930 0.564505420 0.849052250 0.383527880 0.938993310 0.098800610 0.308139580 0.693768120 0.099462160 0.386419370 0.812290370 0.849474110 0.537744060 0.948367800 0.101619690 0.542305730 0.822578630 0.850049480 0.464017640 0.562728080 0.844973130 0.228474320 0.942728890 0.099179520 0.465393230 0.693557860 0.095082190 0.229318800 0.814894010 0.348319980 0.307056690 0.063034110 0.348637620 0.385407370 0.444681320 0.598301210 0.306996060 0.192914630 0.598889680 0.383127300 0.317920320 0.354398300 0.539796840 0.433786520 0.605548920 0.538300020 0.308324500 0.350111750 0.458225720 0.066148100 0.345006980 0.229102680 0.442004520 0.600621720 0.458789420 0.194031740 0.595068740 0.228627130 0.313941600 0.348536810 0.307658460 0.564189600 0.349369720 0.383599670 0.939435530 0.598514050 0.307912980 0.693556740 0.598987250 0.385892390 0.812282090 0.348936110 0.536723900 0.951315340 0.596318670 0.539887760 0.823583550 0.349020200 0.464343930 0.562775870 0.345047360 0.228440410 0.942782710 0.599405850 0.464512210 0.692528410 0.595012180 0.229216400 0.814800390 0.601876060 0.660254110 0.739297000 0.354455270 0.593074320 0.520603700 0.111446010 0.589569930 0.211727970 0.333963350 0.177882990 0.541216840 0.083645240 0.176889310 0.215932760 0.362556360 0.588585570 0.046849350 0.127687480 0.598589630 0.752648030 0.333766510 0.176927520 0.041115630 0.083964650 0.178529620 0.714479330 0.853850020 0.593764460 0.526225390 0.614369650 0.589758140 0.211251650 0.833787520 0.178117680 0.541489680 0.583945150 0.177019690 0.215874520 0.861619200 0.589506120 0.044946210 0.595486350 0.594844800 0.743501960 0.833884940 0.176967470 0.041049690 0.583867440 0.178337350 0.714691590 0.011584120 0.593487480 0.151266040 0.933119750 0.174686760 0.601570690 0.182710140 0.173266150 0.155855700 0.262365110 0.593836820 0.106258130 0.030149760 0.622076470 0.735449420 0.932906880 0.173364650 0.101187930 0.183441420 0.174906750 0.654563110 0.940577200 0.622258410 0.519524590 0.513054640 0.593952550 0.152188300 0.433200630 0.174386310 0.601338060 0.682938620 0.173408430 0.155738000 0.761749390 0.594232000 0.105119300 0.432822580 0.173343390 0.101213350 0.683264110 0.174821410 0.654674160 0.435908150 0.746046350 0.654857380 0.467489090 0.684751730 0.631731570 0.805089510 0.674661900 0.720506440 0.361607970 0.679152350 0.385413100 0.557300470 0.680244870 0.876597960 0.129513000 0.668605690 0.549412870 0.413976180 0.783527980 0.678816750 0.596096380 0.745661750 0.509649120 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) 0.84831776 0.30706082 0.06302318 0.84885272 0.38511947 0.44473808 0.09829745 0.30700383 0.19301287 0.09858152 0.38314138 0.31789500 0.85568776 0.54119620 0.43681911 0.10405129 0.53753421 0.30760522 0.84979816 0.45870396 0.06441729 0.84502091 0.22928787 0.44218489 0.09970720 0.45845708 0.19323663 0.09488027 0.22854067 0.31390972 0.33732405 0.65846799 0.52312602 0.84874102 0.30766393 0.56450542 0.84905225 0.38352788 0.93899331 0.09880061 0.30813958 0.69376812 0.09946216 0.38641937 0.81229037 0.84947411 0.53774406 0.94836780 0.10161969 0.54230573 0.82257863 0.85004948 0.46401764 0.56272808 0.84497313 0.22847432 0.94272889 0.09917952 0.46539323 0.69355786 0.09508219 0.22931880 0.81489401 0.34831998 0.30705669 0.06303411 0.34863762 0.38540737 0.44468132 0.59830121 0.30699606 0.19291463 0.59888968 0.38312730 0.31792032 0.35439830 0.53979684 0.43378652 0.60554892 0.53830002 0.30832450 0.35011175 0.45822572 0.06614810 0.34500698 0.22910268 0.44200452 0.60062172 0.45878942 0.19403174 0.59506874 0.22862713 0.31394160 0.34853681 0.30765846 0.56418960 0.34936972 0.38359967 0.93943553 0.59851405 0.30791298 0.69355674 0.59898725 0.38589239 0.81228209 0.34893611 0.53672390 0.95131534 0.59631867 0.53988776 0.82358355 0.34902020 0.46434393 0.56277587 0.34504736 0.22844041 0.94278271 0.59940585 0.46451221 0.69252841 0.59501218 0.22921640 0.81480039 0.60187606 0.66025411 0.73929700 0.35445527 0.59307432 0.52060370 0.11144601 0.58956993 0.21172797 0.33396335 0.17788299 0.54121684 0.08364524 0.17688931 0.21593276 0.36255636 0.58858557 0.04684935 0.12768748 0.59858963 0.75264803 0.33376651 0.17692752 0.04111563 0.08396465 0.17852962 0.71447933 0.85385002 0.59376446 0.52622539 0.61436965 0.58975814 0.21125165 0.83378752 0.17811768 0.54148968 0.58394515 0.17701969 0.21587452 0.86161920 0.58950612 0.04494621 0.59548635 0.59484480 0.74350196 0.83388494 0.17696747 0.04104969 0.58386744 0.17833735 0.71469159 0.01158412 0.59348748 0.15126604 0.93311975 0.17468676 0.60157069 0.18271014 0.17326615 0.15585570 0.26236511 0.59383682 0.10625813 0.03014976 0.62207647 0.73544942 0.93290688 0.17336465 0.10118793 0.18344142 0.17490675 0.65456311 0.94057720 0.62225841 0.51952459 0.51305464 0.59395255 0.15218830 0.43320063 0.17438631 0.60133806 0.68293862 0.17340843 0.15573800 0.76174939 0.59423200 0.10511930 0.43282258 0.17334339 0.10121335 0.68326411 0.17482141 0.65467416 0.43590815 0.74604635 0.65485738 0.46748909 0.68475173 0.63173157 0.80508951 0.67466190 0.72050644 0.36160797 0.67915235 0.38541310 0.55730047 0.68024487 0.87659796 0.12951300 0.66860569 0.54941287 0.41397618 0.78352798 0.67881675 0.59609638 0.74566175 0.50964912 position of ions in cartesian coordinates (Angst): 6.50074383 7.77668374 0.68299859 6.50484328 9.75361272 4.81974220 0.75326319 7.77524040 2.09173066 0.75544005 9.70351522 3.44511077 6.55722087 13.70644320 4.73392227 0.79735544 13.61369891 3.33359775 6.51208828 11.61722823 0.69810692 6.47547974 5.80699045 4.79207262 0.76406624 11.61097570 2.09415560 0.72707700 5.78806672 3.40192125 2.58494793 16.67649201 5.66925269 6.50398731 7.79195822 6.11769201 6.50637230 9.71330379 10.17611464 0.75711895 7.80400463 7.51854550 0.76218848 9.78653425 8.80300194 6.50960505 13.61901361 10.27770842 0.77872185 13.73454338 8.91449848 6.51401417 11.75180355 6.09843051 6.47511359 5.78638632 10.21659809 0.76002258 11.78664202 7.51626685 0.72862433 5.80777379 8.83121826 2.66921084 7.77657914 0.68311704 2.67164495 9.76090413 4.81912708 4.58484200 7.77504361 2.09066600 4.58935151 9.70315863 3.44538517 2.71578961 13.67100273 4.70105730 4.64038193 13.63309397 3.34139277 2.68294135 11.60511623 0.71686416 2.64382299 5.80230029 4.79011790 4.60262430 11.61939261 2.10277241 4.56007126 5.79025642 3.40226674 2.67087243 7.79181969 6.11426938 2.67725510 9.71512196 10.18090709 4.58647302 7.79826571 7.51625472 4.59009920 9.77318785 8.80291220 2.67393230 13.59317684 10.30965168 4.56964960 13.67330539 8.92538906 2.67457669 11.76006724 6.09894842 2.64413242 5.78552751 10.21718135 4.59330697 11.76432913 7.50511044 4.55963784 5.80518039 8.83020367 4.61223644 16.72172764 8.01195381 2.71622618 15.02031884 5.64191765 0.85402192 14.93156596 2.29455106 2.55919455 4.50510018 5.86530761 0.64098184 4.47993404 2.34011946 2.77830564 14.90663586 0.50771859 0.97848193 15.16000069 8.15664239 2.55768614 4.48090176 0.44558077 0.64342951 4.52147686 7.74299826 6.54313809 15.03779747 5.70284137 4.70797606 14.93633261 2.28938906 6.38939714 4.51104399 5.86826445 4.47483008 4.48323607 2.33948830 6.60267409 14.92994990 0.48709376 4.56327145 15.06515837 8.05752405 6.39014368 4.48191354 0.44486616 4.47423458 4.51660739 7.74529858 0.08877027 15.03078262 1.63930940 7.15058996 4.42415182 6.51937798 1.40012607 4.38817317 1.68904874 2.01053007 15.03963007 1.15154698 0.23104063 15.75483309 7.97025658 7.14895871 4.39066780 1.09659991 1.40572995 4.42972333 7.09367061 7.20773714 15.75944094 5.63022306 3.93158901 15.04256107 1.64930418 3.31965975 4.41654256 6.51685690 5.23342694 4.39177658 1.68777320 5.83736175 15.04963848 1.13920519 3.31676271 4.39012936 1.09687539 5.23592120 4.42756199 7.09487409 3.34040774 18.89451907 7.09685969 3.58241565 17.34215926 6.84623927 6.16948142 17.08662221 7.80831562 2.77103803 17.20034825 4.17682197 4.27064923 17.22801763 9.49992001 0.99247107 16.93324143 5.95413012 3.17234086 19.84378633 7.35651361 4.56794617 18.88477861 5.52320002 -------------------------------------------------------------------------------------------------------- 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 2358 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2087232E+04 (-0.1160997E+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 = 22673.59598184 -Hartree energ DENC = -36856.16287647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.47020399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00034695 eigenvalues EBANDS = -539.75929982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2087.23170938 eV energy without entropy = 2087.23136243 energy(sigma->0) = 2087.23159373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2228927E+04 (-0.2138312E+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 = 22673.59598184 -Hartree energ DENC = -36856.16287647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.47020399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01029913 eigenvalues EBANDS = -2768.67580774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.69544462 eV energy without entropy = -141.68514549 energy(sigma->0) = -141.69201158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3241937E+03 (-0.3207305E+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 = 22673.59598184 -Hartree energ DENC = -36856.16287647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.47020399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03109257 eigenvalues EBANDS = -3092.84872976 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.88916008 eV energy without entropy = -465.85806751 energy(sigma->0) = -465.87879589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1241888E+02 (-0.1236660E+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 = 22673.59598184 -Hartree energ DENC = -36856.16287647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.47020399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03176624 eigenvalues EBANDS = -3105.26694104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.30804503 eV energy without entropy = -478.27627879 energy(sigma->0) = -478.29745628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4695219E+00 (-0.4692740E+00) number of electron 325.9999823 magnetization augmentation part 12.2418326 magnetization Broyden mixing: rms(total) = 0.42922E+01 rms(broyden)= 0.42889E+01 rms(prec ) = 0.44881E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -36856.16287647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.47020399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03176482 eigenvalues EBANDS = -3105.73646439 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.77756696 eV energy without entropy = -478.74580214 energy(sigma->0) = -478.76697869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3112594E+02 (-0.1464753E+02) number of electron 325.9999769 magnetization augmentation part 8.4630737 magnetization Broyden mixing: rms(total) = 0.37688E+01 rms(broyden)= 0.37667E+01 rms(prec ) = 0.40496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5967 0.5967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37252.89909781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11927403 PAW double counting = 19914.28893080 -19245.49341245 entropy T*S EENTRO = -0.03046719 eigenvalues EBANDS = -2698.11471171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.65162828 eV energy without entropy = -447.62116110 energy(sigma->0) = -447.64147255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6680953E+01 (-0.2937485E+02) number of electron 325.9999866 magnetization augmentation part 9.4215979 magnetization Broyden mixing: rms(total) = 0.20829E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7800 1.1556 0.4043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37284.03313403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07010957 PAW double counting = 24027.80293611 -23357.74717804 entropy T*S EENTRO = -0.03116739 eigenvalues EBANDS = -2674.87200400 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.33258174 eV energy without entropy = -454.30141436 energy(sigma->0) = -454.32219261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6096691E+01 (-0.8766574E+00) number of electron 325.9999863 magnetization augmentation part 9.4882282 magnetization Broyden mixing: rms(total) = 0.12667E+01 rms(broyden)= 0.12665E+01 rms(prec ) = 0.13739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1598 0.4588 0.9610 2.0596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37325.74477109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.33576516 PAW double counting = 29191.87162704 -28522.39140572 entropy T*S EENTRO = 0.00063546 eigenvalues EBANDS = -2630.78559810 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.23589122 eV energy without entropy = -448.23652667 energy(sigma->0) = -448.23610304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.2000620E+01 (-0.1963108E+01) number of electron 325.9999828 magnetization augmentation part 8.9293580 magnetization Broyden mixing: rms(total) = 0.10025E+01 rms(broyden)= 0.99690E+00 rms(prec ) = 0.10675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 2.0434 0.9927 0.4323 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37352.47961537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.38516089 PAW double counting = 35016.14577747 -34347.71132945 entropy T*S EENTRO = 0.01926073 eigenvalues EBANDS = -2607.07238160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.23527129 eV energy without entropy = -446.25453202 energy(sigma->0) = -446.24169153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.8010073E+00 (-0.3737265E+00) number of electron 325.9999821 magnetization augmentation part 8.8829820 magnetization Broyden mixing: rms(total) = 0.10287E+01 rms(broyden)= 0.10282E+01 rms(prec ) = 0.10928E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8701 1.9586 0.9838 0.4523 0.4778 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37353.48770337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43323973 PAW double counting = 35132.89085051 -34464.26101096 entropy T*S EENTRO = 0.02299518 eigenvalues EBANDS = -2605.51049115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43426401 eV energy without entropy = -445.45725919 energy(sigma->0) = -445.44192907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.8806656E+00 (-0.1169671E+00) number of electron 325.9999836 magnetization augmentation part 9.0768800 magnetization Broyden mixing: rms(total) = 0.53394E+00 rms(broyden)= 0.53255E+00 rms(prec ) = 0.57748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 1.7686 0.9258 0.9258 0.9128 0.4944 0.3844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37351.93110244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.97716608 PAW double counting = 34598.18667820 -33929.22573586 entropy T*S EENTRO = -0.02589542 eigenvalues EBANDS = -2606.01256500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.55359839 eV energy without entropy = -444.52770297 energy(sigma->0) = -444.54496658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.5101599E+00 (-0.8756904E+00) number of electron 325.9999855 magnetization augmentation part 9.4527961 magnetization Broyden mixing: rms(total) = 0.71600E+00 rms(broyden)= 0.71134E+00 rms(prec ) = 0.82023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 2.1502 0.9807 0.9807 0.7575 0.7575 0.4588 0.3091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37352.01460116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77653223 PAW double counting = 34034.20154600 -33364.84765456 entropy T*S EENTRO = -0.00972003 eigenvalues EBANDS = -2606.64771682 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06375829 eV energy without entropy = -445.05403826 energy(sigma->0) = -445.06051828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.6780655E+00 (-0.8580706E-01) number of electron 325.9999827 magnetization augmentation part 8.9726807 magnetization Broyden mixing: rms(total) = 0.57906E+00 rms(broyden)= 0.57422E+00 rms(prec ) = 0.62414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8384 2.1045 0.9042 0.9042 0.7568 0.7568 0.5540 0.3634 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37352.57206751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89109567 PAW double counting = 34864.78711598 -34195.50942339 entropy T*S EENTRO = -0.05680251 eigenvalues EBANDS = -2606.40346710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38569280 eV energy without entropy = -444.32889030 energy(sigma->0) = -444.36675863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1487408E+00 (-0.2007788E+00) number of electron 325.9999845 magnetization augmentation part 9.2767079 magnetization Broyden mixing: rms(total) = 0.22550E+00 rms(broyden)= 0.22253E+00 rms(prec ) = 0.26906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 2.0298 2.0298 1.0534 0.6779 0.6779 0.7763 0.5058 0.3304 0.3304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37353.25120378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71916339 PAW double counting = 34681.01508898 -34011.58291959 entropy T*S EENTRO = -0.04451860 eigenvalues EBANDS = -2605.57041846 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23695202 eV energy without entropy = -444.19243341 energy(sigma->0) = -444.22211248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1112409E+00 (-0.4879287E-01) number of electron 325.9999849 magnetization augmentation part 9.2761310 magnetization Broyden mixing: rms(total) = 0.58524E+00 rms(broyden)= 0.58266E+00 rms(prec ) = 0.63067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 2.1813 2.1813 0.7612 0.7612 0.9549 0.7251 0.5558 0.3430 0.3430 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37350.00568919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86968467 PAW double counting = 34542.40319015 -33872.83759865 entropy T*S EENTRO = -0.06820132 eigenvalues EBANDS = -2609.18743466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34819296 eV energy without entropy = -444.27999164 energy(sigma->0) = -444.32545919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.1821807E+00 (-0.5040812E-01) number of electron 325.9999843 magnetization augmentation part 9.2421867 magnetization Broyden mixing: rms(total) = 0.19395E+00 rms(broyden)= 0.19062E+00 rms(prec ) = 0.21193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 1.9747 1.9747 1.3522 0.8076 0.8076 0.7978 0.7978 0.5238 0.3453 0.3453 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37348.95526876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90491757 PAW double counting = 34563.09074774 -33893.50012806 entropy T*S EENTRO = -0.07109308 eigenvalues EBANDS = -2610.11304370 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16601224 eV energy without entropy = -444.09491916 energy(sigma->0) = -444.14231455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4247105E-01 (-0.8025567E-02) number of electron 325.9999839 magnetization augmentation part 9.1785738 magnetization Broyden mixing: rms(total) = 0.65610E-01 rms(broyden)= 0.63872E-01 rms(prec ) = 0.67624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 2.2440 2.0817 2.0817 0.9636 0.8052 0.8052 0.7226 0.7226 0.5253 0.3456 0.3456 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37348.46600117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96922110 PAW double counting = 34656.10989837 -33986.56207503 entropy T*S EENTRO = -0.06455985 eigenvalues EBANDS = -2610.67282276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20848329 eV energy without entropy = -444.14392344 energy(sigma->0) = -444.18696334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2069640E-01 (-0.1670787E-02) number of electron 325.9999839 magnetization augmentation part 9.1748597 magnetization Broyden mixing: rms(total) = 0.48698E-01 rms(broyden)= 0.46883E-01 rms(prec ) = 0.51684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9856 2.6100 2.0233 2.0233 0.8082 0.8082 0.9107 0.9107 0.6747 0.6747 0.5115 0.3451 0.3451 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37348.64232914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02281834 PAW double counting = 34737.24662584 -34067.71817981 entropy T*S EENTRO = -0.04659406 eigenvalues EBANDS = -2610.56937691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22917969 eV energy without entropy = -444.18258563 energy(sigma->0) = -444.21364834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.4409209E-02 (-0.4196507E-03) number of electron 325.9999838 magnetization augmentation part 9.1585542 magnetization Broyden mixing: rms(total) = 0.36523E-01 rms(broyden)= 0.36354E-01 rms(prec ) = 0.41719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 2.5957 2.0145 2.0145 0.9817 0.9817 0.8286 0.8286 0.7339 0.7339 0.5133 0.5133 0.3460 0.3460 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37348.33742173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07731867 PAW double counting = 34743.45680374 -34073.92242707 entropy T*S EENTRO = -0.05474865 eigenvalues EBANDS = -2610.93096993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23358890 eV energy without entropy = -444.17884026 energy(sigma->0) = -444.21533935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1314442E-02 (-0.1056876E-03) number of electron 325.9999838 magnetization augmentation part 9.1624548 magnetization Broyden mixing: rms(total) = 0.27499E-01 rms(broyden)= 0.27494E-01 rms(prec ) = 0.31365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0494 2.8003 2.3157 2.3157 1.1707 1.1707 1.0136 0.7800 0.7800 0.7050 0.7050 0.6085 0.5173 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37348.03747850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07697746 PAW double counting = 34731.51902660 -34061.98001308 entropy T*S EENTRO = -0.05516530 eigenvalues EBANDS = -2611.23610657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23490334 eV energy without entropy = -444.17973805 energy(sigma->0) = -444.21651491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3879353E-02 (-0.2776142E-03) number of electron 325.9999839 magnetization augmentation part 9.1787984 magnetization Broyden mixing: rms(total) = 0.24338E-01 rms(broyden)= 0.24179E-01 rms(prec ) = 0.26083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0451 2.9305 2.1461 2.1461 1.3830 1.3830 0.7903 0.7903 0.8830 0.8830 0.6815 0.6815 0.6429 0.5215 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37347.41646100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07790028 PAW double counting = 34723.50933862 -34053.96478500 entropy T*S EENTRO = -0.05268573 eigenvalues EBANDS = -2611.86994592 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23878270 eV energy without entropy = -444.18609697 energy(sigma->0) = -444.22122079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1177339E-02 (-0.1002558E-03) number of electron 325.9999839 magnetization augmentation part 9.1816091 magnetization Broyden mixing: rms(total) = 0.13303E-01 rms(broyden)= 0.13033E-01 rms(prec ) = 0.15641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 3.5457 2.5496 1.7767 1.7767 1.1776 0.9993 0.9993 0.7838 0.7838 0.6664 0.6664 0.6399 0.6399 0.5189 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37346.89257436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07215180 PAW double counting = 34700.95943257 -34031.40830521 entropy T*S EENTRO = -0.05796623 eigenvalues EBANDS = -2612.39055465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23996004 eV energy without entropy = -444.18199380 energy(sigma->0) = -444.22063796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2092089E-02 (-0.4632447E-04) number of electron 325.9999839 magnetization augmentation part 9.1828427 magnetization Broyden mixing: rms(total) = 0.20410E-01 rms(broyden)= 0.20343E-01 rms(prec ) = 0.23023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 3.7546 2.5997 1.9270 1.9270 1.2944 1.2944 0.7943 0.7943 0.9694 0.7734 0.7734 0.6477 0.6477 0.6531 0.5208 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37346.48832773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07174575 PAW double counting = 34694.71499597 -34025.16560454 entropy T*S EENTRO = -0.05983481 eigenvalues EBANDS = -2612.79288282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24205212 eV energy without entropy = -444.18221732 energy(sigma->0) = -444.22210719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.6752593E-03 (-0.1217546E-03) number of electron 325.9999839 magnetization augmentation part 9.1736702 magnetization Broyden mixing: rms(total) = 0.62689E-02 rms(broyden)= 0.59387E-02 rms(prec ) = 0.66688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1626 4.4721 2.5959 2.0065 2.0065 1.3546 1.3546 1.0153 0.7927 0.7927 0.7598 0.7598 0.7150 0.7150 0.7041 0.6668 0.5197 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37346.10620042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07457442 PAW double counting = 34700.86731829 -34031.32304464 entropy T*S EENTRO = -0.05656262 eigenvalues EBANDS = -2613.17666847 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24272738 eV energy without entropy = -444.18616476 energy(sigma->0) = -444.22387318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7363256E-03 (-0.3371441E-04) number of electron 325.9999839 magnetization augmentation part 9.1773673 magnetization Broyden mixing: rms(total) = 0.78893E-02 rms(broyden)= 0.78419E-02 rms(prec ) = 0.86851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 5.0174 2.7600 2.0661 1.6982 1.4695 1.4695 1.1711 0.7929 0.7929 0.9071 0.9071 0.7694 0.7694 0.6684 0.6684 0.5871 0.5184 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37345.92016554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07076494 PAW double counting = 34701.47006830 -34031.92611202 entropy T*S EENTRO = -0.05847873 eigenvalues EBANDS = -2613.35739671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24346371 eV energy without entropy = -444.18498498 energy(sigma->0) = -444.22397080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.3091102E-03 (-0.6080236E-05) number of electron 325.9999839 magnetization augmentation part 9.1790695 magnetization Broyden mixing: rms(total) = 0.90475E-02 rms(broyden)= 0.90435E-02 rms(prec ) = 0.10173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 6.1932 2.9997 2.3673 1.9141 1.9141 1.1517 1.1517 0.7933 0.7933 0.9930 0.9930 0.7756 0.7756 0.8029 0.6749 0.6749 0.6001 0.5193 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37345.80972348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06735518 PAW double counting = 34704.32733836 -34034.78338549 entropy T*S EENTRO = -0.05824528 eigenvalues EBANDS = -2613.46496816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24377282 eV energy without entropy = -444.18552754 energy(sigma->0) = -444.22435773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.1722747E-03 (-0.2267224E-04) number of electron 325.9999839 magnetization augmentation part 9.1752563 magnetization Broyden mixing: rms(total) = 0.28174E-02 rms(broyden)= 0.26603E-02 rms(prec ) = 0.29495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 6.6786 2.9284 2.3737 1.6819 1.6819 1.6679 1.1385 1.1385 0.7936 0.7936 0.9714 0.8397 0.8397 0.7816 0.7816 0.6839 0.6839 0.6102 0.5193 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37345.69139069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06880521 PAW double counting = 34709.10267094 -34039.56055839 entropy T*S EENTRO = -0.05670782 eigenvalues EBANDS = -2613.58462039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24394509 eV energy without entropy = -444.18723728 energy(sigma->0) = -444.22504249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.8622881E-04 (-0.1981669E-05) number of electron 325.9999839 magnetization augmentation part 9.1744371 magnetization Broyden mixing: rms(total) = 0.26711E-02 rms(broyden)= 0.26633E-02 rms(prec ) = 0.30744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 6.7318 2.9109 2.4667 1.8213 1.8213 1.7921 1.0663 1.0663 0.7935 0.7935 1.0097 1.0097 0.9371 0.7681 0.7681 0.6791 0.6791 0.7538 0.6101 0.5193 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37345.65940807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06901705 PAW double counting = 34708.67470963 -34039.13247521 entropy T*S EENTRO = -0.05699810 eigenvalues EBANDS = -2613.61673267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24403132 eV energy without entropy = -444.18703323 energy(sigma->0) = -444.22503196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.3042456E-04 (-0.1294696E-05) number of electron 325.9999839 magnetization augmentation part 9.1754903 magnetization Broyden mixing: rms(total) = 0.55523E-03 rms(broyden)= 0.54050E-03 rms(prec ) = 0.60561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 7.2462 3.0336 2.7130 2.1169 1.8954 1.8954 1.1325 1.1325 1.1839 0.7935 0.7935 0.9719 0.9719 0.9474 0.7774 0.7774 0.6771 0.6771 0.7461 0.6090 0.5193 0.3455 0.3455 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37345.66200875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06858337 PAW double counting = 34708.24163252 -34038.69861279 entropy T*S EENTRO = -0.05717643 eigenvalues EBANDS = -2613.61433572 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24406175 eV energy without entropy = -444.18688532 energy(sigma->0) = -444.22500294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4048770E-04 (-0.1113508E-05) number of electron 325.9999839 magnetization augmentation part 9.1762415 magnetization Broyden mixing: rms(total) = 0.16315E-02 rms(broyden)= 0.16193E-02 rms(prec ) = 0.18277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 7.2878 3.3100 2.6061 1.9950 1.8788 1.8788 1.2834 1.0828 1.0828 0.9526 0.9526 0.7941 0.7941 0.8820 0.8820 0.7946 0.7946 0.6777 0.6777 0.3455 0.3455 0.7318 0.5193 0.6150 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37345.64589157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06844943 PAW double counting = 34707.84000996 -34038.29665909 entropy T*S EENTRO = -0.05744527 eigenvalues EBANDS = -2613.63042175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24410224 eV energy without entropy = -444.18665697 energy(sigma->0) = -444.22495381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5255904E-05 (-0.5055306E-06) number of electron 325.9999839 magnetization augmentation part 9.1762415 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22673.59598184 -Hartree energ DENC = -37345.63395100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06879032 PAW double counting = 34708.13962350 -34038.59667823 entropy T*S EENTRO = -0.05727639 eigenvalues EBANDS = -2613.64247173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24410749 eV energy without entropy = -444.18683111 energy(sigma->0) = -444.22501536 -------------------------------------------------------------------------------------------------------- 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 -89.9388 2 -89.9639 3 -89.9371 4 -89.9339 5 -90.0712 6 -90.0849 7 -89.8032 8 -90.2719 9 -89.7975 10 -90.2661 11 -90.4811 12 -89.9026 13 -89.9363 14 -89.9129 15 -89.9893 16 -90.0818 17 -90.0517 18 -89.9174 19 -90.2633 20 -89.9287 21 -90.2742 22 -89.9335 23 -89.9752 24 -89.9357 25 -89.9329 26 -90.1442 27 -90.0817 28 -89.7753 29 -90.2768 30 -89.7973 31 -90.2638 32 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----------------------------------------------------------------------------------- 6.50074 7.77668 0.68300 0.004129 0.003355 -0.005877 6.50484 9.75361 4.81974 -0.015387 0.023296 0.004143 0.75326 7.77524 2.09173 0.003584 -0.002619 0.011058 0.75544 9.70352 3.44511 -0.002008 0.018993 0.009147 6.55722 13.70644 4.73392 0.012079 -0.053482 -0.025785 0.79736 13.61370 3.33360 -0.084227 -0.045231 -0.066744 6.51209 11.61723 0.69811 -0.005700 0.002997 0.016063 6.47548 5.80699 4.79207 0.004128 -0.004462 0.013274 0.76407 11.61098 2.09416 -0.032592 -0.001544 -0.038163 0.72708 5.78807 3.40192 0.002335 -0.006749 -0.008111 2.58495 16.67649 5.66925 -0.203960 -0.056394 -0.126895 6.50399 7.79196 6.11769 0.002582 -0.005442 -0.003214 6.50637 9.71330 10.17611 0.010995 0.045047 -0.003423 0.75712 7.80400 7.51855 0.005143 0.011413 0.013488 0.76219 9.78653 8.80300 -0.001203 -0.017984 0.000317 6.50961 13.61901 10.27771 0.112104 -0.010095 0.058397 0.77872 13.73454 8.91450 -0.110262 -0.656964 0.367399 6.51401 11.75180 6.09843 0.000787 0.002334 -0.025829 6.47511 5.78639 10.21660 0.005530 -0.010404 0.006075 0.76002 11.78664 7.51627 0.000084 0.012031 -0.005138 0.72862 5.80777 8.83122 0.002683 0.005761 -0.024361 2.66921 7.77658 0.68312 -0.004001 -0.010074 -0.009826 2.67164 9.76090 4.81913 0.011462 -0.008766 -0.001004 4.58484 7.77504 2.09067 -0.002798 0.015830 0.018727 4.58935 9.70316 3.44539 0.000163 0.031462 0.001861 2.71579 13.67100 4.70106 -0.026891 0.212793 0.129299 4.64038 13.63309 3.34139 0.084052 -0.041316 -0.014800 2.68294 11.60512 0.71686 0.014016 -0.021209 0.029694 2.64382 5.80230 4.79012 0.001999 0.008222 0.017551 4.60262 11.61939 2.10277 0.042021 0.005152 -0.028808 4.56007 5.79026 3.40227 -0.001425 -0.012314 -0.009247 2.67087 7.79182 6.11427 0.000417 0.003434 -0.013028 2.67726 9.71512 10.18091 -0.011266 -0.000162 -0.008644 4.58647 7.79827 7.51625 -0.003194 -0.001251 0.003861 4.59010 9.77319 8.80291 0.001837 0.001068 -0.016243 2.67393 13.59318 10.30965 -0.022994 -0.025743 0.051872 4.56965 13.67331 8.92539 0.071544 0.128972 -0.090064 2.67458 11.76007 6.09895 -0.005869 -0.147423 0.030232 2.64413 5.78553 10.21718 -0.003268 -0.008490 0.011589 4.59331 11.76433 7.50511 0.003793 -0.063024 0.006174 4.55964 5.80518 8.83020 -0.003095 0.000730 -0.017895 4.61224 16.72173 8.01195 0.437796 -0.093576 0.325166 2.71623 15.02032 5.64192 -0.039604 0.228126 -0.140548 0.85402 14.93157 2.29455 -0.027535 0.024401 -0.039267 2.55919 4.50510 5.86531 0.006908 0.015043 -0.003007 0.64098 4.47993 2.34012 0.005707 0.005851 0.000974 2.77831 14.90664 0.50772 -0.026608 0.054009 0.075485 0.97848 15.16000 8.15664 0.061415 0.409138 -0.232737 2.55769 4.48090 0.44558 0.007300 0.002978 -0.000714 0.64343 4.52148 7.74300 0.007669 0.009354 0.006103 6.54314 15.03780 5.70284 0.049478 0.075433 0.052904 4.70798 14.93633 2.28939 -0.034723 0.023334 -0.010729 6.38940 4.51104 5.86826 0.006535 0.002246 -0.003221 4.47483 4.48324 2.33949 0.006004 -0.002472 0.001321 6.60267 14.92995 0.48709 -0.013056 0.033307 -0.003912 4.56327 15.06516 8.05752 -0.043139 0.224466 0.007204 6.39014 4.48191 0.44487 0.004219 0.000648 0.000600 4.47423 4.51661 7.74530 0.008199 0.003811 0.002715 0.08877 15.03078 1.63931 0.026894 -0.009605 0.037118 7.15059 4.42415 6.51938 -0.002437 -0.002396 -0.003703 1.40013 4.38817 1.68905 -0.002885 -0.002717 0.003986 2.01053 15.03963 1.15155 0.024672 -0.006998 -0.023630 0.23104 15.75483 7.97026 -0.162975 0.232949 -0.071049 7.14896 4.39067 1.09660 -0.003363 -0.003296 -0.004178 1.40573 4.42972 7.09367 -0.004792 -0.000648 0.006927 7.20774 15.75944 5.63022 -0.076989 -0.004074 -0.033088 3.93159 15.04256 1.64930 0.019154 0.011393 0.012529 3.31966 4.41654 6.51686 -0.003795 0.002770 -0.006224 5.23343 4.39178 1.68777 -0.001995 -0.004064 0.003118 5.83736 15.04964 1.13921 0.015235 -0.011589 -0.021723 3.31676 4.39013 1.09688 -0.002472 -0.003152 -0.003358 5.23592 4.42756 7.09487 -0.002316 -0.001775 0.004623 3.34041 18.89452 7.09686 -0.144731 1.093461 0.186372 3.58242 17.34216 6.84624 -0.038515 0.148169 -0.503738 6.16948 17.08662 7.80832 -0.161275 -0.082903 0.024203 2.77104 17.20035 4.17682 0.018300 -0.152002 0.088938 4.27065 17.22802 9.49992 0.015211 -0.124173 -0.398347 0.99247 16.93324 5.95413 0.452961 -0.052563 -0.064762 3.17234 19.84379 7.35651 -0.204797 -0.444782 0.232574 4.56795 18.88478 5.52320 -0.032983 -0.919853 0.237954 ----------------------------------------------------------------------------------- total drift: 0.009330 0.012774 0.016037 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2441074914 eV energy without entropy= -444.1868311055 energy(sigma->0) = -444.22501536 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.724 0.925 0.061 1.709 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.922 0.167 1.795 6 0.711 0.925 0.153 1.789 7 0.727 0.934 0.058 1.719 8 0.706 0.915 0.148 1.770 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.623 0.933 0.463 2.019 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.726 0.923 0.057 1.705 15 0.724 0.920 0.060 1.704 16 0.712 0.920 0.152 1.783 17 0.707 0.931 0.176 1.814 18 0.726 0.918 0.055 1.699 19 0.706 0.917 0.149 1.772 20 0.727 0.913 0.054 1.695 21 0.706 0.914 0.148 1.769 22 0.725 0.925 0.057 1.706 23 0.723 0.923 0.060 1.707 24 0.725 0.925 0.057 1.706 25 0.723 0.931 0.062 1.716 26 0.705 0.921 0.171 1.797 27 0.711 0.921 0.153 1.786 28 0.726 0.941 0.060 1.727 29 0.706 0.914 0.148 1.769 30 0.726 0.935 0.058 1.719 31 0.706 0.916 0.149 1.772 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.930 0.155 1.796 37 0.704 0.920 0.172 1.797 38 0.726 0.920 0.056 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 0.624 0.941 0.472 2.037 43 1.239 2.960 0.005 4.204 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.246 2.954 0.010 4.210 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.945 0.010 4.198 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.237 2.964 0.005 4.207 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.138 0.006 0.000 0.145 73 0.127 0.006 0.000 0.134 74 0.996 2.107 0.006 3.109 75 1.473 3.750 0.005 5.228 76 1.475 3.747 0.006 5.228 77 1.475 3.744 0.006 5.224 78 1.472 3.749 0.005 5.225 79 1.473 3.730 0.006 5.209 80 1.495 3.570 0.000 5.065 -------------------------------------------------- tot 61.82 110.32 5.00 177.15 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): 775.886 User time (sec): 773.950 System time (sec): 1.936 Elapsed time (sec): 776.262 Maximum memory used (kb): 1576252. Average memory used (kb): N/A Minor page faults: 173379 Major page faults: 0 Voluntary context switches: 8825