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 23:37:44 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 0.848 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 2.33 2 2.36 23 2.36 3 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.69 5 2.36 9 2.36 26 2.36 7 0.851 0.458 0.065- 13 2.33 16 2.36 9 2.36 30 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 2.33 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 0.336 0.656 0.525- 76 1.59 78 1.62 43 1.62 74 1.69 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 2.33 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 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 0.693- 18 2.37 15 2.37 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 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 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 2 2.36 23 2.36 24 2.36 26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.602 0.458 0.193- 25 2.34 7 2.36 28 2.36 27 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.599 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.38 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 0.463 0.693- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.356 0.592 0.520- 11 1.62 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.119 0.598 0.749- 63 0.97 17 1.66 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 0.523- 66 0.98 5 1.66 52 0.614 0.590 0.212- 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 1.69 56 0.593 0.594 0.744- 42 1.62 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 0.011 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 0.594 0.106- 47 1.01 63 0.020 0.622 0.739- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.513 0.593 0.153- 52 1.01 68 0.433 0.175 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 0.450 0.724 0.643- 74 1.04 74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69 75 0.800 0.674 0.719- 42 1.61 76 0.379 0.680 0.393- 11 1.59 77 0.560 0.680 0.879- 42 1.60 78 0.129 0.668 0.541- 11 1.62 79 0.445 0.792 0.650- 80 1.63 80 0.577 0.785 0.533- 79 1.63 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) 0.848365350 0.307093640 0.063267480 0.848369900 0.385212970 0.444816970 0.098257890 0.306983300 0.193215230 0.098091500 0.383160940 0.318232610 0.854801530 0.540774380 0.435834670 0.102898060 0.537102710 0.307847150 0.850756430 0.458417150 0.064784020 0.844895940 0.229175640 0.442106890 0.099267230 0.458146340 0.193016140 0.094809230 0.228463170 0.314189540 0.335536650 0.656218520 0.525365240 0.848718070 0.307628470 0.564550610 0.849468380 0.383584570 0.938940540 0.098791770 0.307991110 0.693474550 0.099204740 0.385976590 0.812212030 0.851300580 0.537239440 0.949434050 0.101063050 0.541115300 0.824227290 0.849964430 0.463918440 0.562910780 0.844928530 0.228433140 0.942595100 0.098743010 0.464711650 0.693331490 0.095031130 0.229275500 0.814899870 0.348195160 0.306929080 0.063280790 0.348649540 0.384889380 0.444111860 0.598275100 0.307048520 0.193144010 0.598949830 0.383386370 0.317769530 0.354274580 0.538811210 0.432957060 0.606131530 0.537537190 0.308066270 0.349816400 0.457843290 0.066953950 0.344897740 0.229093090 0.442009250 0.601616490 0.458496180 0.192507050 0.594872480 0.228497170 0.314155340 0.348556550 0.307486320 0.564313100 0.348823880 0.383449690 0.939314030 0.598529700 0.307622200 0.693277610 0.599154330 0.385325740 0.812697960 0.349708390 0.536369870 0.951623950 0.598676780 0.538455800 0.825464420 0.348803700 0.463168730 0.563604850 0.344873130 0.228341760 0.942722050 0.599672670 0.463487910 0.692501940 0.594815960 0.229106800 0.814933000 0.599337410 0.657632910 0.743866040 0.355898950 0.592398370 0.519994080 0.111014460 0.589633890 0.212484860 0.334055900 0.177851210 0.541350900 0.083854210 0.176776700 0.216051000 0.362095230 0.588736030 0.046898430 0.118766950 0.597999700 0.749189910 0.333959320 0.176736420 0.041056750 0.084127290 0.178308610 0.714760420 0.848127140 0.594556280 0.522683400 0.613992160 0.589640490 0.211789150 0.833951170 0.177964410 0.541544840 0.584020880 0.176795590 0.216037750 0.861654020 0.589841460 0.044375990 0.592714170 0.593588980 0.744421080 0.834008320 0.176825700 0.040959440 0.584008340 0.178121870 0.714879130 0.011383020 0.593385090 0.152062110 0.933191710 0.174701280 0.601728370 0.182782390 0.173308240 0.155830060 0.261970360 0.593576190 0.106343270 0.019861370 0.621769290 0.739112460 0.932896330 0.173389380 0.101240810 0.183444480 0.174866730 0.654685000 0.940013910 0.621465940 0.517878390 0.512852500 0.593497170 0.152568990 0.433275120 0.174531130 0.601512210 0.682916760 0.173385530 0.155769750 0.761597430 0.593825450 0.104568690 0.432886700 0.173348420 0.101317860 0.683322510 0.174822210 0.654754060 0.450308520 0.723677480 0.642881280 0.458174790 0.682624180 0.638994180 0.799958860 0.673624410 0.719348630 0.378806940 0.680343920 0.393044210 0.560111830 0.679563950 0.879189000 0.128635040 0.667959770 0.541451320 0.444982790 0.792287030 0.650117150 0.576525990 0.785103610 0.532850170 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) 0.84836535 0.30709364 0.06326748 0.84836990 0.38521297 0.44481697 0.09825789 0.30698330 0.19321523 0.09809150 0.38316094 0.31823261 0.85480153 0.54077438 0.43583467 0.10289806 0.53710271 0.30784715 0.85075643 0.45841715 0.06478402 0.84489594 0.22917564 0.44210689 0.09926723 0.45814634 0.19301614 0.09480923 0.22846317 0.31418954 0.33553665 0.65621852 0.52536524 0.84871807 0.30762847 0.56455061 0.84946838 0.38358457 0.93894054 0.09879177 0.30799111 0.69347455 0.09920474 0.38597659 0.81221203 0.85130058 0.53723944 0.94943405 0.10106305 0.54111530 0.82422729 0.84996443 0.46391844 0.56291078 0.84492853 0.22843314 0.94259510 0.09874301 0.46471165 0.69333149 0.09503113 0.22927550 0.81489987 0.34819516 0.30692908 0.06328079 0.34864954 0.38488938 0.44411186 0.59827510 0.30704852 0.19314401 0.59894983 0.38338637 0.31776953 0.35427458 0.53881121 0.43295706 0.60613153 0.53753719 0.30806627 0.34981640 0.45784329 0.06695395 0.34489774 0.22909309 0.44200925 0.60161649 0.45849618 0.19250705 0.59487248 0.22849717 0.31415534 0.34855655 0.30748632 0.56431310 0.34882388 0.38344969 0.93931403 0.59852970 0.30762220 0.69327761 0.59915433 0.38532574 0.81269796 0.34970839 0.53636987 0.95162395 0.59867678 0.53845580 0.82546442 0.34880370 0.46316873 0.56360485 0.34487313 0.22834176 0.94272205 0.59967267 0.46348791 0.69250194 0.59481596 0.22910680 0.81493300 0.59933741 0.65763291 0.74386604 0.35589895 0.59239837 0.51999408 0.11101446 0.58963389 0.21248486 0.33405590 0.17785121 0.54135090 0.08385421 0.17677670 0.21605100 0.36209523 0.58873603 0.04689843 0.11876695 0.59799970 0.74918991 0.33395932 0.17673642 0.04105675 0.08412729 0.17830861 0.71476042 0.84812714 0.59455628 0.52268340 0.61399216 0.58964049 0.21178915 0.83395117 0.17796441 0.54154484 0.58402088 0.17679559 0.21603775 0.86165402 0.58984146 0.04437599 0.59271417 0.59358898 0.74442108 0.83400832 0.17682570 0.04095944 0.58400834 0.17812187 0.71487913 0.01138302 0.59338509 0.15206211 0.93319171 0.17470128 0.60172837 0.18278239 0.17330824 0.15583006 0.26197036 0.59357619 0.10634327 0.01986137 0.62176929 0.73911246 0.93289633 0.17338938 0.10124081 0.18344448 0.17486673 0.65468500 0.94001391 0.62146594 0.51787839 0.51285250 0.59349717 0.15256899 0.43327512 0.17453113 0.60151221 0.68291676 0.17338553 0.15576975 0.76159743 0.59382545 0.10456869 0.43288670 0.17334842 0.10131786 0.68332251 0.17482221 0.65475406 0.45030852 0.72367748 0.64288128 0.45817479 0.68262418 0.63899418 0.79995886 0.67362441 0.71934863 0.37880694 0.68034392 0.39304421 0.56011183 0.67956395 0.87918900 0.12863504 0.66795977 0.54145132 0.44498279 0.79228703 0.65011715 0.57652599 0.78510361 0.53285017 position of ions in cartesian coordinates (Angst): 6.50110851 7.77751495 0.68564613 6.50114338 9.75598072 4.82059716 0.75296004 7.77472045 2.09392368 0.75168497 9.70401060 3.44876954 6.55042960 13.69576010 4.72325364 0.78851812 13.60277065 3.33621960 6.51943160 11.60996442 0.70208127 6.47452208 5.80414809 4.79122731 0.76069471 11.60310584 2.09176609 0.72653261 5.78610394 3.40495373 2.57125090 16.61952148 5.69351970 6.50381144 7.79106016 6.11818174 6.50956114 9.71473954 10.17554276 0.75705121 7.80024445 7.51536400 0.76021584 9.77532031 8.80215294 6.52360147 13.60623351 10.28926365 0.77445626 13.70439431 8.93236544 6.51336242 11.74929120 6.10041048 6.47477182 5.78534339 10.21514817 0.75667756 11.76938019 7.51381362 0.72823305 5.80667717 8.83128177 2.66825433 7.77334727 0.68579037 2.67173629 9.74778542 4.81295570 4.58464192 7.77637223 2.09315185 4.58981244 9.70971988 3.44375102 2.71484153 13.64604047 4.69206823 4.64484653 13.61377438 3.33859427 2.68067805 11.59543073 0.72559736 2.64298587 5.80205742 4.79016916 4.61024732 11.61196595 2.08624895 4.55856730 5.78696503 3.40458310 2.67102370 7.78746004 6.11560779 2.67307227 9.71132354 10.17959036 4.58659294 7.79090136 7.51322971 4.59137955 9.75883676 8.80741909 2.67985036 13.58421060 10.31299617 4.58772003 13.63703928 8.94577254 2.67291763 11.73030389 6.10793230 2.64279728 5.78302908 10.21652396 4.59535164 11.73838751 7.50482357 4.55813418 5.80240464 8.83164080 4.59278251 16.65534261 8.06146968 2.72728924 15.00319960 5.63531104 0.85071491 14.93318582 2.30275367 2.55990377 4.50429531 5.86676045 0.64258320 4.47708206 2.34140086 2.77477196 14.91044644 0.50825048 0.91012301 15.14506000 8.11916584 2.55916367 4.47606192 0.44494267 0.64467584 4.51587952 7.74604451 6.49928309 15.05785126 5.66445590 4.70508332 14.93335298 2.29521408 6.39065121 4.50716224 5.86886223 4.47541041 4.47756047 2.34125727 6.60294092 14.93844278 0.48091414 4.54202796 15.03335323 8.06748479 6.39108916 4.47832304 0.44388810 4.47531431 4.51115010 7.74733100 0.08722922 15.02818947 1.64793662 7.15114139 4.42451956 6.52108680 1.40067973 4.38923915 1.68877088 2.00750507 15.03302930 1.15246967 0.15219966 15.74705339 8.00995390 7.14887787 4.39129412 1.09717298 1.40575339 4.42870978 7.09499156 7.20342059 15.73937069 5.61238276 3.93003999 15.03102803 1.65342981 3.32023057 4.42021030 6.51874421 5.23325942 4.39119661 1.68811728 5.83619727 15.03934211 1.13323808 3.31725407 4.39025675 1.09800799 5.23636873 4.42758225 7.09573998 3.45075922 18.32800059 6.96707158 3.51103923 17.28827651 6.92494607 6.13016474 17.06034653 7.79576813 2.90283546 17.23052619 4.25952230 4.29219296 17.21077251 9.52799978 0.98574318 16.91688273 5.86784873 3.40994762 20.06561978 7.04548859 4.41797631 19.88369105 5.77463583 -------------------------------------------------------------------------------------------------------- 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 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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 2344 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 : 1696 total energy-change (2. order) : 0.2096706E+04 (-0.1159977E+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 = 22044.32596709 -Hartree energ DENC = -36227.03553523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79110220 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02249184 eigenvalues EBANDS = -530.48514020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.70623859 eV energy without entropy = 2096.68374675 energy(sigma->0) = 2096.69874131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2236103E+04 (-0.2149214E+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 = 22044.32596709 -Hartree energ DENC = -36227.03553523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79110220 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00342638 eigenvalues EBANDS = -2766.56874890 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.39643557 eV energy without entropy = -139.39986195 energy(sigma->0) = -139.39757769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3223198E+03 (-0.3186870E+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 = 22044.32596709 -Hartree energ DENC = -36227.03553523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79110220 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02635605 eigenvalues EBANDS = -3088.91146186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.71621886 eV energy without entropy = -461.74257491 energy(sigma->0) = -461.72500421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1373003E+02 (-0.1342927E+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 = 22044.32596709 -Hartree energ DENC = -36227.03553523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79110220 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01389608 eigenvalues EBANDS = -3102.60124345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.44625258 eV energy without entropy = -475.43235650 energy(sigma->0) = -475.44162056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2100 total energy-change (2. order) :-0.5352654E+00 (-0.5349532E+00) number of electron 325.9999642 magnetization augmentation part 12.3595027 magnetization Broyden mixing: rms(total) = 0.43451E+01 rms(broyden)= 0.43420E+01 rms(prec ) = 0.45518E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36227.03553523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79110220 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01855432 eigenvalues EBANDS = -3103.13185060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.98151797 eV energy without entropy = -475.96296365 energy(sigma->0) = -475.97533320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1834807E+02 (-0.1997853E+02) number of electron 325.9999701 magnetization augmentation part 7.8824779 magnetization Broyden mixing: rms(total) = 0.41223E+01 rms(broyden)= 0.41203E+01 rms(prec ) = 0.45212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5382 0.5382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36613.17464059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16447169 PAW double counting = 19965.65136336 -19297.29865138 entropy T*S EENTRO = 0.02401602 eigenvalues EBANDS = -2719.20785159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.63345119 eV energy without entropy = -457.65746722 energy(sigma->0) = -457.64145653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.5755229E+01 (-0.4183404E+01) number of electron 325.9999681 magnetization augmentation part 9.6005229 magnetization Broyden mixing: rms(total) = 0.21916E+01 rms(broyden)= 0.21889E+01 rms(prec ) = 0.23319E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7629 1.1620 0.3638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36652.81108648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56009654 PAW double counting = 23587.26941585 -22916.87289241 entropy T*S EENTRO = -0.02107030 eigenvalues EBANDS = -2674.21052699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.87822249 eV energy without entropy = -451.85715219 energy(sigma->0) = -451.87119905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6485080E+01 (-0.9934046E+00) number of electron 325.9999699 magnetization augmentation part 9.1381100 magnetization Broyden mixing: rms(total) = 0.11119E+01 rms(broyden)= 0.11042E+01 rms(prec ) = 0.11347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8837 1.3877 0.9007 0.3628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36696.96501483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39915978 PAW double counting = 29105.72266122 -28436.26218011 entropy T*S EENTRO = -0.01639537 eigenvalues EBANDS = -2627.47921423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39314225 eV energy without entropy = -445.37674688 energy(sigma->0) = -445.38767712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6593822E+00 (-0.4922661E+00) number of electron 325.9999710 magnetization augmentation part 9.1713356 magnetization Broyden mixing: rms(total) = 0.66372E+00 rms(broyden)= 0.66159E+00 rms(prec ) = 0.68192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 1.7244 0.3669 0.8223 0.8223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36723.53437962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.34623575 PAW double counting = 32279.65814973 -31610.39596907 entropy T*S EENTRO = -0.01846229 eigenvalues EBANDS = -2602.99717581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73376001 eV energy without entropy = -444.71529772 energy(sigma->0) = -444.72760592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3124211E+00 (-0.8621517E-01) number of electron 325.9999704 magnetization augmentation part 9.1350507 magnetization Broyden mixing: rms(total) = 0.32825E+00 rms(broyden)= 0.32707E+00 rms(prec ) = 0.33704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0871 2.2612 1.1067 1.1067 0.3643 0.5962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36742.75522686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.43701336 PAW double counting = 34000.27970294 -33331.06795741 entropy T*S EENTRO = -0.02123448 eigenvalues EBANDS = -2585.50147771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42133887 eV energy without entropy = -444.40010439 energy(sigma->0) = -444.41426071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.2935684E-01 (-0.3115291E-01) number of electron 325.9999703 magnetization augmentation part 9.1838977 magnetization Broyden mixing: rms(total) = 0.11924E+00 rms(broyden)= 0.11800E+00 rms(prec ) = 0.13504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 2.2622 1.2470 0.3641 0.9393 0.9393 0.6283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36759.46076881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08699450 PAW double counting = 35144.60934197 -34475.24151422 entropy T*S EENTRO = -0.03162232 eigenvalues EBANDS = -2570.56225444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39198203 eV energy without entropy = -444.36035971 energy(sigma->0) = -444.38144125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1087548E-01 (-0.2248594E-01) number of electron 325.9999709 magnetization augmentation part 9.0533697 magnetization Broyden mixing: rms(total) = 0.21664E+00 rms(broyden)= 0.21499E+00 rms(prec ) = 0.23180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 2.2614 1.9550 0.8268 0.8268 0.3629 0.6554 0.5970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36757.98837688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21621804 PAW double counting = 35129.77049890 -34460.34869654 entropy T*S EENTRO = -0.02366870 eigenvalues EBANDS = -2572.23667363 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40285750 eV energy without entropy = -444.37918881 energy(sigma->0) = -444.39496794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.2166348E-01 (-0.3248213E-01) number of electron 325.9999704 magnetization augmentation part 9.1725422 magnetization Broyden mixing: rms(total) = 0.77617E-01 rms(broyden)= 0.74844E-01 rms(prec ) = 0.85402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1099 2.3258 2.3258 0.9626 0.9626 0.8904 0.6360 0.3609 0.4150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36759.12130327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21797494 PAW double counting = 35010.09723832 -34340.54756219 entropy T*S EENTRO = -0.02457135 eigenvalues EBANDS = -2571.21081178 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38119403 eV energy without entropy = -444.35662268 energy(sigma->0) = -444.37300358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4602699E-02 (-0.1201448E-02) number of electron 325.9999705 magnetization augmentation part 9.1662022 magnetization Broyden mixing: rms(total) = 0.35255E-01 rms(broyden)= 0.35227E-01 rms(prec ) = 0.40337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1133 2.4169 2.1620 1.3433 0.9349 0.9349 0.7775 0.6541 0.3615 0.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36759.03696141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26311763 PAW double counting = 34926.13847968 -34256.55665046 entropy T*S EENTRO = -0.01933768 eigenvalues EBANDS = -2571.38228577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38579673 eV energy without entropy = -444.36645905 energy(sigma->0) = -444.37935083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2263496E-02 (-0.2369403E-03) number of electron 325.9999705 magnetization augmentation part 9.1540700 magnetization Broyden mixing: rms(total) = 0.15725E-01 rms(broyden)= 0.15573E-01 rms(prec ) = 0.19123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 2.6487 1.9067 1.9067 1.0835 0.9862 0.9862 0.6847 0.6847 0.3615 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36760.36265419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36346597 PAW double counting = 34951.66906026 -34282.11034757 entropy T*S EENTRO = -0.01915979 eigenvalues EBANDS = -2570.13626620 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38806022 eV energy without entropy = -444.36890043 energy(sigma->0) = -444.38167363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3374067E-02 (-0.1657246E-03) number of electron 325.9999706 magnetization augmentation part 9.1396393 magnetization Broyden mixing: rms(total) = 0.15366E-01 rms(broyden)= 0.15021E-01 rms(prec ) = 0.16925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 2.7719 2.2584 2.0093 1.0128 1.0128 0.9050 0.9050 0.8039 0.6547 0.3614 0.4316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36761.14355624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41296909 PAW double counting = 34952.83855457 -34283.27918009 entropy T*S EENTRO = -0.02013382 eigenvalues EBANDS = -2569.40792909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39143429 eV energy without entropy = -444.37130047 energy(sigma->0) = -444.38472302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1900233E-02 (-0.4616074E-04) number of electron 325.9999706 magnetization augmentation part 9.1437724 magnetization Broyden mixing: rms(total) = 0.54401E-02 rms(broyden)= 0.54274E-02 rms(prec ) = 0.69161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2463 3.2171 2.4331 2.0427 1.0698 1.0698 0.9908 0.9908 0.9638 0.7189 0.6648 0.3614 0.4325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36761.46251630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41174558 PAW double counting = 34933.15711104 -34263.59631345 entropy T*S EENTRO = -0.01968933 eigenvalues EBANDS = -2569.09151336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39333452 eV energy without entropy = -444.37364519 energy(sigma->0) = -444.38677141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2122121E-02 (-0.4415314E-04) number of electron 325.9999706 magnetization augmentation part 9.1448087 magnetization Broyden mixing: rms(total) = 0.56925E-02 rms(broyden)= 0.56842E-02 rms(prec ) = 0.65153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 3.6122 2.4823 2.1749 1.2879 1.2879 0.9614 0.9614 0.8948 0.8948 0.7268 0.6630 0.3614 0.4321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36761.71867047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41179360 PAW double counting = 34920.02842492 -34250.46595075 entropy T*S EENTRO = -0.01983496 eigenvalues EBANDS = -2568.83906029 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39545664 eV energy without entropy = -444.37562168 energy(sigma->0) = -444.38884499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1929780E-02 (-0.3507067E-04) number of electron 325.9999706 magnetization augmentation part 9.1484252 magnetization Broyden mixing: rms(total) = 0.31669E-02 rms(broyden)= 0.31288E-02 rms(prec ) = 0.36172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 3.9625 2.5832 2.3635 1.3439 1.3439 1.1011 1.1011 0.9803 0.9803 0.9309 0.7276 0.6614 0.3614 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36761.97280214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40653442 PAW double counting = 34918.30140082 -34248.73614018 entropy T*S EENTRO = -0.01957027 eigenvalues EBANDS = -2568.58465038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39738642 eV energy without entropy = -444.37781616 energy(sigma->0) = -444.39086300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.7796381E-03 (-0.1229720E-04) number of electron 325.9999706 magnetization augmentation part 9.1480793 magnetization Broyden mixing: rms(total) = 0.18577E-02 rms(broyden)= 0.18564E-02 rms(prec ) = 0.20967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 4.2538 2.6923 2.5996 1.5139 1.1957 1.1957 1.0184 0.9560 0.9560 0.8476 0.8476 0.6990 0.6688 0.3614 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36762.18108267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40997915 PAW double counting = 34925.81474876 -34256.24958465 entropy T*S EENTRO = -0.01963249 eigenvalues EBANDS = -2568.38043546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39816606 eV energy without entropy = -444.37853357 energy(sigma->0) = -444.39162190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.3398580E-03 (-0.4148917E-05) number of electron 325.9999706 magnetization augmentation part 9.1481424 magnetization Broyden mixing: rms(total) = 0.22069E-02 rms(broyden)= 0.22030E-02 rms(prec ) = 0.24652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 5.0768 2.6691 2.6691 1.5690 1.1130 1.1130 1.1744 1.1744 1.0280 1.0280 0.9075 0.9075 0.3614 0.7220 0.6625 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36762.31339364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41217485 PAW double counting = 34931.30246426 -34261.73776753 entropy T*S EENTRO = -0.01956645 eigenvalues EBANDS = -2568.25025871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39850592 eV energy without entropy = -444.37893947 energy(sigma->0) = -444.39198377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.2318527E-03 (-0.3406134E-05) number of electron 325.9999706 magnetization augmentation part 9.1474452 magnetization Broyden mixing: rms(total) = 0.11498E-02 rms(broyden)= 0.11463E-02 rms(prec ) = 0.12746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 5.2352 2.8340 2.4331 1.9745 1.3314 1.3314 1.0565 1.0565 1.0049 1.0049 0.3614 0.4322 0.8273 0.8273 0.6649 0.7015 0.8523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36762.39333135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41358835 PAW double counting = 34932.61498369 -34263.05117190 entropy T*S EENTRO = -0.01961829 eigenvalues EBANDS = -2568.17102957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39873777 eV energy without entropy = -444.37911948 energy(sigma->0) = -444.39219834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.8569161E-04 (-0.1143336E-05) number of electron 325.9999706 magnetization augmentation part 9.1475290 magnetization Broyden mixing: rms(total) = 0.12331E-02 rms(broyden)= 0.12329E-02 rms(prec ) = 0.13489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 6.3484 2.9501 2.3240 2.3240 1.3646 1.3646 1.0425 1.0425 0.3614 0.9997 0.9997 0.4322 1.0723 0.9666 0.9666 0.8651 0.6635 0.7128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36762.38846710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41122504 PAW double counting = 34931.19362959 -34261.62936491 entropy T*S EENTRO = -0.01961780 eigenvalues EBANDS = -2568.17406958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39882346 eV energy without entropy = -444.37920566 energy(sigma->0) = -444.39228420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.9540511E-04 (-0.8114941E-06) number of electron 325.9999706 magnetization augmentation part 9.1473555 magnetization Broyden mixing: rms(total) = 0.62168E-03 rms(broyden)= 0.61984E-03 rms(prec ) = 0.68301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 6.7794 3.1045 2.4436 2.4436 1.1844 1.1844 1.2855 1.2855 1.0836 1.0836 1.0539 1.0539 0.3614 0.4322 0.9082 0.9082 0.6632 0.7156 0.7794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36762.43331851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41172512 PAW double counting = 34931.45181551 -34261.88757979 entropy T*S EENTRO = -0.01964060 eigenvalues EBANDS = -2568.12976190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39891887 eV energy without entropy = -444.37927827 energy(sigma->0) = -444.39237200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4980337E-04 (-0.1021651E-05) number of electron 325.9999706 magnetization augmentation part 9.1470383 magnetization Broyden mixing: rms(total) = 0.47072E-03 rms(broyden)= 0.46474E-03 rms(prec ) = 0.50189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 6.9585 3.1771 2.4497 2.4497 1.5068 1.3017 1.3017 1.0868 1.0868 1.2113 0.3614 0.9860 0.9860 0.9713 0.9713 0.4322 0.7940 0.7940 0.6642 0.7067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36762.46069090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41229475 PAW double counting = 34931.67797076 -34262.11381603 entropy T*S EENTRO = -0.01967115 eigenvalues EBANDS = -2568.10289741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39896867 eV energy without entropy = -444.37929752 energy(sigma->0) = -444.39241162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1700874E-04 (-0.1705636E-06) number of electron 325.9999706 magnetization augmentation part 9.1470392 magnetization Broyden mixing: rms(total) = 0.29058E-03 rms(broyden)= 0.29021E-03 rms(prec ) = 0.32337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 7.2194 3.3661 2.5199 2.3307 1.9233 1.5023 1.5023 1.1601 1.1601 0.3614 0.4322 1.0101 1.0101 1.0520 1.0520 0.9008 0.9008 0.9644 0.8507 0.6635 0.7131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36762.46471211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41218242 PAW double counting = 34931.40764931 -34261.84368914 entropy T*S EENTRO = -0.01967181 eigenvalues EBANDS = -2568.09858564 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39898568 eV energy without entropy = -444.37931387 energy(sigma->0) = -444.39242841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2226111E-04 (-0.4611357E-06) number of electron 325.9999706 magnetization augmentation part 9.1471631 magnetization Broyden mixing: rms(total) = 0.31287E-03 rms(broyden)= 0.31190E-03 rms(prec ) = 0.32904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 7.3250 3.4539 2.6130 2.2813 1.9950 1.1075 1.1075 1.4244 1.4244 0.3614 0.4322 1.1291 1.1291 1.0247 1.0247 0.9703 0.9703 0.8732 0.8732 0.7182 0.6638 0.6770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36762.47379009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41210438 PAW double counting = 34930.96911118 -34261.40527117 entropy T*S EENTRO = -0.01966116 eigenvalues EBANDS = -2568.08934238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39900794 eV energy without entropy = -444.37934678 energy(sigma->0) = -444.39245422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4109130E-05 (-0.9360991E-07) number of electron 325.9999706 magnetization augmentation part 9.1471631 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.32596709 -Hartree energ DENC = -36762.48046318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41226948 PAW double counting = 34931.05154583 -34261.48755523 entropy T*S EENTRO = -0.01965770 eigenvalues EBANDS = -2568.08299254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39901205 eV energy without entropy = -444.37935435 energy(sigma->0) = -444.39245948 -------------------------------------------------------------------------------------------------------- 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 -89.5806 2 -89.6238 3 -89.5786 4 -89.5927 5 -89.7123 6 -89.7350 7 -89.4570 8 -89.9271 9 -89.4560 10 -89.9189 11 -90.5511 12 -89.5561 13 -89.5983 14 -89.5633 15 -89.6379 16 -89.7179 17 -89.7215 18 -89.5635 19 -89.9192 20 -89.5749 21 -89.9286 22 -89.5771 23 -89.6328 24 -89.5797 25 -89.5933 26 -89.8587 27 -89.7046 28 -89.4310 29 -89.9268 30 -89.4485 31 -89.9198 32 -89.5596 33 -89.5963 34 -89.5594 35 -89.6371 36 -89.6673 37 -89.8421 38 -89.5889 39 -89.9168 40 -89.5977 41 -89.9251 42 -90.4902 43 -76.5674 44 -76.5834 45 -76.7197 46 -76.7248 47 -76.5076 48 -76.3200 49 -76.7238 50 -76.7229 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0.78852 13.60277 3.33622 0.003360 0.012457 0.026979 6.51943 11.60996 0.70208 -0.015868 0.001191 -0.000929 6.47452 5.80415 4.79123 0.002555 -0.001906 -0.001510 0.76069 11.60311 2.09177 0.023731 0.015206 0.021366 0.72653 5.78610 3.40495 0.001662 0.003730 -0.002566 2.57125 16.61952 5.69352 0.039639 -0.035376 0.124597 6.50381 7.79106 6.11818 -0.003012 -0.010941 -0.006220 6.50956 9.71474 10.17554 -0.004048 -0.034433 0.003560 0.75705 7.80024 7.51536 -0.003214 -0.014410 -0.008496 0.76022 9.77532 8.80215 0.011171 -0.003469 -0.004004 6.52360 13.60623 10.28926 0.008767 -0.005668 -0.016154 0.77446 13.70439 8.93237 0.009680 0.046478 -0.044556 6.51336 11.74929 6.10041 -0.001174 -0.000984 0.021558 6.47477 5.78534 10.21515 0.000887 0.007896 0.007099 0.75668 11.76938 7.51381 0.005982 0.025211 0.007407 0.72823 5.80668 8.83128 -0.000265 -0.004307 0.003519 2.66825 7.77335 0.68579 0.006544 -0.000134 0.015540 2.67174 9.74779 4.81296 0.004017 0.015101 0.017633 4.58464 7.77637 2.09315 0.004222 -0.006847 -0.010896 4.58981 9.70972 3.44375 0.004913 -0.030631 -0.008803 2.71484 13.64604 4.69207 0.011867 -0.050188 -0.022063 4.64485 13.61377 3.33859 -0.023887 0.003661 0.022580 2.68068 11.59543 0.72560 0.006168 0.011892 -0.034530 2.64299 5.80206 4.79017 0.002830 -0.011011 -0.004146 4.61025 11.61197 2.08625 -0.028269 0.025816 0.047879 4.55857 5.78697 3.40458 0.005889 0.011592 -0.005441 2.67102 7.78746 6.11561 0.002075 -0.009220 0.000241 2.67307 9.71132 10.17959 0.006353 -0.018219 0.009354 4.58659 7.79090 7.51323 0.004365 -0.003584 0.002976 4.59138 9.75884 8.80742 -0.007423 0.001364 -0.001138 2.67985 13.58421 10.31300 -0.019469 0.010940 -0.007337 4.58772 13.63704 8.94577 -0.027175 -0.022881 0.015739 2.67292 11.73030 6.10793 0.006469 0.028644 0.009092 2.64280 5.78303 10.21652 0.003023 0.002838 0.006631 4.59535 11.73839 7.50482 -0.003799 0.019098 -0.001244 4.55813 5.80240 8.83164 0.004470 -0.007617 0.003361 4.59278 16.65534 8.06147 -0.101631 0.019940 -0.163758 2.72729 15.00320 5.63531 0.038753 -0.035103 -0.010178 0.85071 14.93319 2.30275 0.003944 -0.002970 0.006027 2.55990 4.50430 5.86676 -0.001572 -0.004914 -0.000202 0.64258 4.47708 2.34140 -0.001568 0.001438 0.002173 2.77477 14.91045 0.50825 0.018545 -0.010567 0.001175 0.91012 15.14506 8.11917 0.098486 -0.156456 0.060445 2.55916 4.47606 0.44494 -0.002001 -0.002351 -0.002644 0.64468 4.51588 7.74604 -0.002843 0.000464 0.002050 6.49928 15.05785 5.66446 0.001747 0.013508 -0.017149 4.70508 14.93335 2.29521 0.005639 -0.011054 0.001920 6.39065 4.50716 5.86886 -0.001344 0.001120 -0.000694 4.47541 4.47756 2.34126 -0.000272 0.005727 0.003215 6.60294 14.93844 0.48091 -0.009412 -0.007818 0.001062 4.54203 15.03335 8.06748 -0.009070 -0.086311 -0.022398 6.39109 4.47832 0.44389 0.000137 0.005470 -0.004293 4.47531 4.51115 7.74733 -0.001714 -0.006150 0.002969 0.08723 15.02819 1.64794 -0.005393 -0.003459 0.009964 7.15114 4.42452 6.52109 0.004569 0.000950 0.002059 1.40068 4.38924 1.68877 0.003929 0.002990 0.000872 2.00751 15.03303 1.15247 -0.001051 -0.022199 -0.008133 0.15220 15.74705 8.00995 -0.158038 0.069735 -0.003487 7.14888 4.39129 1.09717 0.002299 0.003486 -0.001281 1.40575 4.42871 7.09499 0.004043 0.003548 -0.000174 7.20342 15.73937 5.61238 -0.041575 -0.028955 -0.003405 3.93004 15.03103 1.65343 -0.001299 -0.000455 0.006193 3.32023 4.42021 6.51874 0.003973 0.001728 0.003373 5.23326 4.39120 1.68812 0.002419 0.001635 0.000280 5.83620 15.03934 1.13324 0.003374 0.006826 0.006017 3.31725 4.39026 1.09801 0.001986 0.001025 -0.000354 5.23637 4.42758 7.09574 0.003823 -0.000925 -0.001329 3.45076 18.32800 6.96707 0.013938 0.048244 -0.018327 3.51104 17.28828 6.92495 -0.031517 -0.006645 0.070001 6.13016 17.06035 7.79577 0.004162 0.023085 0.044237 2.90284 17.23053 4.25952 0.013209 0.026298 -0.060086 4.29219 17.21077 9.52800 0.012436 0.032362 0.000854 0.98574 16.91688 5.86785 0.089337 0.074105 -0.045400 3.40995 20.06562 7.04549 0.011425 0.037744 -0.019250 4.41798 19.88369 5.77464 0.016136 0.113376 -0.015689 ----------------------------------------------------------------------------------- total drift: 0.037476 0.030491 -0.003632 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3990120508 eV energy without entropy= -444.3793543492 energy(sigma->0) = -444.39245948 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.926 0.061 1.710 3 0.724 0.925 0.057 1.706 4 0.723 0.933 0.062 1.719 5 0.704 0.926 0.164 1.794 6 0.709 0.929 0.151 1.788 7 0.725 0.942 0.060 1.728 8 0.706 0.915 0.148 1.769 9 0.725 0.943 0.060 1.728 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.066 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.926 0.057 1.708 15 0.724 0.924 0.061 1.708 16 0.709 0.930 0.151 1.791 17 0.705 0.923 0.162 1.789 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.148 1.771 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.711 24 0.724 0.924 0.057 1.705 25 0.723 0.932 0.062 1.717 26 0.704 0.918 0.165 1.788 27 0.710 0.926 0.151 1.787 28 0.725 0.943 0.060 1.728 29 0.706 0.916 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.927 0.057 1.709 35 0.723 0.925 0.061 1.709 36 0.709 0.931 0.152 1.792 37 0.704 0.920 0.167 1.792 38 0.724 0.921 0.056 1.701 39 0.706 0.917 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.957 0.488 2.072 43 1.236 2.977 0.005 4.218 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.245 2.942 0.010 4.197 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.942 0.010 4.196 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.980 0.005 4.220 57 1.247 2.931 0.009 4.187 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 0.149 0.006 0.000 0.155 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.149 74 0.959 2.263 0.008 3.230 75 1.472 3.753 0.005 5.231 76 1.474 3.750 0.006 5.231 77 1.474 3.750 0.006 5.230 78 1.471 3.755 0.005 5.231 79 1.503 3.558 0.004 5.064 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.42 5.01 177.25 total amount of memory used by VASP MPI-rank0 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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): 759.644 User time (sec): 757.896 System time (sec): 1.748 Elapsed time (sec): 759.836 Maximum memory used (kb): 1591544. Average memory used (kb): N/A Minor page faults: 164920 Major page faults: 0 Voluntary context switches: 8486