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 17:12:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.850 0.385 0.444- 25 2.34 4 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.384 0.318- 2 2.35 9 2.35 23 2.35 3 2.36 5 0.856 0.541 0.436- 51 1.69 27 2.35 6 2.35 18 2.38 6 0.103 0.538 0.308- 44 1.69 26 2.34 5 2.35 9 2.36 7 0.849 0.459 0.066- 13 2.35 9 2.35 30 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 4 2.35 28 2.35 7 2.35 6 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.39 11 0.318 0.656 0.521- 76 1.59 43 1.60 78 1.61 74 1.78 12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39 13 0.849 0.384 0.938- 7 2.35 35 2.35 15 2.35 1 2.37 14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.39 15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40 16 0.850 0.537 0.948- 55 1.69 17 2.34 37 2.35 7 2.37 17 0.102 0.542 0.826- 48 1.71 36 2.33 16 2.34 20 2.40 18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.466 0.692- 18 2.36 38 2.37 17 2.40 15 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.064- 33 2.37 24 2.37 3 2.37 39 2.39 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.37 38 2.39 24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 2 2.34 30 2.35 23 2.35 24 2.37 26 0.355 0.539 0.430- 43 1.70 27 2.33 6 2.34 38 2.37 27 0.607 0.539 0.310- 52 1.69 26 2.33 5 2.35 30 2.37 28 0.352 0.459 0.069- 36 2.35 9 2.35 33 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.40 30 0.601 0.460 0.194- 25 2.35 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40 33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.37 34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.349 0.537 0.951- 47 1.69 17 2.33 37 2.34 28 2.35 37 0.597 0.539 0.825- 56 1.68 36 2.34 16 2.35 40 2.39 38 0.350 0.464 0.564- 40 2.36 20 2.37 26 2.37 23 2.39 39 0.345 0.229 0.942- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.601 0.465 0.691- 38 2.36 18 2.36 35 2.39 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.604 0.658 0.740- 77 1.59 75 1.60 56 1.60 74 1.83 43 0.358 0.594 0.518- 11 1.60 26 1.70 44 0.112 0.590 0.211- 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 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.140 0.604 0.769- 63 0.96 17 1.71 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 0.858 0.593 0.533- 66 0.97 5 1.69 52 0.614 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.595 0.743- 42 1.60 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.105- 47 1.01 63 0.055 0.621 0.719- 48 0.96 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.942 0.621 0.521- 51 0.97 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.433 0.753 0.656- 79 0.97 74 0.474 0.688 0.616- 80 1.39 11 1.78 42 1.83 75 0.797 0.680 0.718- 42 1.60 76 0.311 0.679 0.384- 11 1.59 77 0.543 0.682 0.870- 42 1.59 78 0.126 0.669 0.573- 11 1.61 79 0.431 0.791 0.666- 73 0.97 80 0.590 0.701 0.522- 74 1.39 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) 0.849040240 0.307598590 0.063414070 0.849713870 0.385171250 0.443806360 0.098977300 0.307370810 0.192125520 0.098979690 0.383518530 0.318271490 0.856427450 0.540757560 0.436412870 0.103344970 0.537645810 0.307646980 0.849209380 0.458884770 0.066363000 0.845329500 0.229702400 0.441878910 0.099795670 0.458640960 0.191591110 0.095160970 0.228950940 0.314130630 0.317862900 0.655979230 0.520778800 0.849383020 0.307949690 0.565472220 0.849357850 0.384182180 0.938373700 0.099251290 0.308844560 0.693471790 0.100009170 0.387260950 0.813719560 0.850000380 0.537466510 0.948036270 0.101987940 0.541699020 0.825967020 0.850920430 0.463950080 0.563073320 0.845335140 0.228947400 0.942335120 0.099716770 0.466348210 0.691576410 0.095511260 0.229949500 0.815257340 0.349113890 0.307607110 0.063506480 0.349211400 0.385412360 0.443215300 0.599090410 0.307679520 0.192138120 0.599974320 0.383699160 0.318887700 0.354795620 0.538516660 0.430170030 0.607192390 0.539099520 0.309834640 0.351715610 0.458685950 0.068503450 0.345213740 0.229515040 0.441665930 0.601481580 0.459566390 0.194475100 0.595348040 0.229291620 0.314197550 0.348845910 0.307928470 0.565184950 0.350207140 0.384379200 0.939107450 0.599037660 0.308329700 0.692890840 0.599568150 0.386313250 0.813259610 0.348748610 0.536513750 0.951106120 0.597221930 0.539058040 0.825427540 0.350005470 0.464321320 0.563837820 0.345486220 0.228925500 0.942485050 0.600741580 0.464553880 0.690526130 0.595324910 0.229641070 0.815052270 0.603583240 0.658496000 0.740450910 0.358444160 0.593865790 0.518099830 0.111584780 0.590079220 0.211276630 0.334460070 0.177995070 0.540660830 0.084111270 0.177106810 0.216073920 0.364424330 0.589182900 0.046376530 0.140277310 0.603586730 0.769382170 0.334253060 0.177248150 0.040969610 0.084454700 0.179151950 0.714302480 0.857854950 0.592831010 0.533198870 0.613746200 0.591377070 0.213001090 0.834212090 0.178245650 0.541000570 0.584488050 0.177507220 0.215994650 0.861561010 0.590138800 0.044049720 0.594047490 0.595427190 0.743460660 0.834391120 0.177280140 0.040819600 0.584335990 0.178654270 0.714623100 0.012271380 0.593289390 0.150159960 0.933435010 0.175204580 0.601343440 0.183121110 0.173795760 0.155787160 0.263706600 0.593584790 0.105384880 0.055075760 0.621093820 0.718590650 0.933344420 0.173921500 0.101142140 0.183955680 0.175691740 0.654303790 0.942331910 0.621021840 0.521307210 0.513705670 0.593801440 0.152037720 0.433592490 0.174786750 0.600998070 0.683450770 0.174137000 0.155695230 0.762356890 0.593977480 0.104815530 0.433262850 0.173993490 0.101264370 0.683686440 0.175421900 0.654418560 0.432690020 0.752828710 0.655704740 0.474316910 0.688085190 0.616412440 0.797418230 0.679671210 0.717682250 0.311116810 0.678650580 0.383741760 0.542516270 0.682051870 0.869585320 0.126040210 0.669446520 0.572960150 0.431127130 0.790716230 0.665573900 0.589650570 0.701232090 0.522426340 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) 0.84904024 0.30759859 0.06341407 0.84971387 0.38517125 0.44380636 0.09897730 0.30737081 0.19212552 0.09897969 0.38351853 0.31827149 0.85642745 0.54075756 0.43641287 0.10334497 0.53764581 0.30764698 0.84920938 0.45888477 0.06636300 0.84532950 0.22970240 0.44187891 0.09979567 0.45864096 0.19159111 0.09516097 0.22895094 0.31413063 0.31786290 0.65597923 0.52077880 0.84938302 0.30794969 0.56547222 0.84935785 0.38418218 0.93837370 0.09925129 0.30884456 0.69347179 0.10000917 0.38726095 0.81371956 0.85000038 0.53746651 0.94803627 0.10198794 0.54169902 0.82596702 0.85092043 0.46395008 0.56307332 0.84533514 0.22894740 0.94233512 0.09971677 0.46634821 0.69157641 0.09551126 0.22994950 0.81525734 0.34911389 0.30760711 0.06350648 0.34921140 0.38541236 0.44321530 0.59909041 0.30767952 0.19213812 0.59997432 0.38369916 0.31888770 0.35479562 0.53851666 0.43017003 0.60719239 0.53909952 0.30983464 0.35171561 0.45868595 0.06850345 0.34521374 0.22951504 0.44166593 0.60148158 0.45956639 0.19447510 0.59534804 0.22929162 0.31419755 0.34884591 0.30792847 0.56518495 0.35020714 0.38437920 0.93910745 0.59903766 0.30832970 0.69289084 0.59956815 0.38631325 0.81325961 0.34874861 0.53651375 0.95110612 0.59722193 0.53905804 0.82542754 0.35000547 0.46432132 0.56383782 0.34548622 0.22892550 0.94248505 0.60074158 0.46455388 0.69052613 0.59532491 0.22964107 0.81505227 0.60358324 0.65849600 0.74045091 0.35844416 0.59386579 0.51809983 0.11158478 0.59007922 0.21127663 0.33446007 0.17799507 0.54066083 0.08411127 0.17710681 0.21607392 0.36442433 0.58918290 0.04637653 0.14027731 0.60358673 0.76938217 0.33425306 0.17724815 0.04096961 0.08445470 0.17915195 0.71430248 0.85785495 0.59283101 0.53319887 0.61374620 0.59137707 0.21300109 0.83421209 0.17824565 0.54100057 0.58448805 0.17750722 0.21599465 0.86156101 0.59013880 0.04404972 0.59404749 0.59542719 0.74346066 0.83439112 0.17728014 0.04081960 0.58433599 0.17865427 0.71462310 0.01227138 0.59328939 0.15015996 0.93343501 0.17520458 0.60134344 0.18312111 0.17379576 0.15578716 0.26370660 0.59358479 0.10538488 0.05507576 0.62109382 0.71859065 0.93334442 0.17392150 0.10114214 0.18395568 0.17569174 0.65430379 0.94233191 0.62102184 0.52130721 0.51370567 0.59380144 0.15203772 0.43359249 0.17478675 0.60099807 0.68345077 0.17413700 0.15569523 0.76235689 0.59397748 0.10481553 0.43326285 0.17399349 0.10126437 0.68368644 0.17542190 0.65441856 0.43269002 0.75282871 0.65570474 0.47431691 0.68808519 0.61641244 0.79741823 0.67967121 0.71768225 0.31111681 0.67865058 0.38374176 0.54251627 0.68205187 0.86958532 0.12604021 0.66944652 0.57296015 0.43112713 0.79071623 0.66557390 0.58965057 0.70123209 0.52242634 position of ions in cartesian coordinates (Angst): 6.50628026 7.79030341 0.68723476 6.51144236 9.75492411 4.80964491 0.75847295 7.78453461 2.08211421 0.75849126 9.71306699 3.44919089 6.56288919 13.69533412 4.72951974 0.79194284 13.61652531 3.33405031 6.50757640 11.62180746 0.71919309 6.47784449 5.81748892 4.78875664 0.76474420 11.61563268 2.07632267 0.72922803 5.79845730 3.40431531 2.43581519 16.61346117 5.64381526 6.50890702 7.79919544 6.12816947 6.50871414 9.72987473 10.16939976 0.76057256 7.82185910 7.51533409 0.76638027 9.80784827 8.81849044 6.51363791 13.61198433 10.27411555 0.78154378 13.71917772 8.95121935 6.52068835 11.75009252 6.10217197 6.47788771 5.79836764 10.21233070 0.76413958 11.81082804 7.49479337 0.73191234 5.82374703 8.83515576 2.67529465 7.79051919 0.68823624 2.67604188 9.76103051 4.80323944 4.59088972 7.79235306 2.08225076 4.59766321 9.71764167 3.45586892 2.71883432 13.63858063 4.66186446 4.65297600 13.65334226 3.35775855 2.69523189 11.61677211 0.74238970 2.64540741 5.81274381 4.78644852 4.60921350 11.63907031 2.10757722 4.56221157 5.80708543 3.40504054 2.67324109 7.79865802 6.12505625 2.68367233 9.73486450 10.17735160 4.59048549 7.80881965 7.50903818 4.59455069 9.78384663 8.81350584 2.67249547 13.58785454 10.30738431 4.57657137 13.65229173 8.94537286 2.68212692 11.75949461 6.11045705 2.64749545 5.79781300 10.21395553 4.60354280 11.76538448 7.48341121 4.56203432 5.81593567 8.83293336 4.62531873 16.67720140 8.02445903 2.74679344 15.04036377 5.61478256 0.85508533 14.94446434 2.28965977 2.56300096 4.50793874 5.85928199 0.64455307 4.48544249 2.34164925 2.79262008 14.92176396 0.50259451 1.07495905 15.28655824 8.33799462 2.56141462 4.48902210 0.44399832 0.64718481 4.53723812 7.74108169 6.57382827 15.01415673 5.77841479 4.70319851 14.97733395 2.30834819 6.39265067 4.51428498 5.86296384 4.47899038 4.49558336 2.34079018 6.60222818 14.94597328 0.47737827 4.55224532 15.07990810 8.05707647 6.39402259 4.48983228 0.44237262 4.47782512 4.52463377 7.74455634 0.09403681 15.02576575 1.62732253 7.15300583 4.43726623 6.51691521 1.40327538 4.40158618 1.68830596 2.02081005 15.03324711 1.14208334 0.42205106 15.72994630 7.78755371 7.15231162 4.40477069 1.09610367 1.40967077 4.44960415 7.09086029 7.22118366 15.72812332 5.64954177 3.93657792 15.03873403 1.64767230 3.32266261 4.42668419 6.51317234 5.23735160 4.41022849 1.68730969 5.84201708 15.04319245 1.13591315 3.32013655 4.40659393 1.09742831 5.23915756 4.44277012 7.09210408 3.31574689 19.06629048 7.10604275 3.63473791 17.42658314 6.68022188 6.11069564 17.21348900 7.77770914 2.38411923 17.18764032 4.15870923 4.15735643 17.27378207 9.42392221 0.96585873 16.95453645 6.20931812 3.30377031 20.02583738 7.21299740 4.51855128 17.75954416 5.66167008 -------------------------------------------------------------------------------------------------------- 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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 2363 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101503E+04 (-0.1160374E+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 = 23428.49976229 -Hartree energ DENC = -37605.46590814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51494289 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03656223 eigenvalues EBANDS = -532.09686466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.50272304 eV energy without entropy = 2101.53928527 energy(sigma->0) = 2101.51491045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240829E+04 (-0.2153737E+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 = 23428.49976229 -Hartree energ DENC = -37605.46590814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51494289 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00427152 eigenvalues EBANDS = -2772.96687689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.32645545 eV energy without entropy = -139.33072696 energy(sigma->0) = -139.32787929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3231940E+03 (-0.3200408E+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 = 23428.49976229 -Hartree energ DENC = -37605.46590814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51494289 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00331021 eigenvalues EBANDS = -3096.15994971 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.52048957 eV energy without entropy = -462.52379978 energy(sigma->0) = -462.52159297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1211031E+02 (-0.1206296E+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 = 23428.49976229 -Hartree energ DENC = -37605.46590814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51494289 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00348615 eigenvalues EBANDS = -3108.27043077 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.63079469 eV energy without entropy = -474.63428085 energy(sigma->0) = -474.63195674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.4714665E+00 (-0.4708835E+00) number of electron 326.0000006 magnetization augmentation part 11.8465939 magnetization Broyden mixing: rms(total) = 0.41983E+01 rms(broyden)= 0.41942E+01 rms(prec ) = 0.43535E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -37605.46590814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.51494289 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00349386 eigenvalues EBANDS = -3108.74190499 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.10226121 eV energy without entropy = -475.10575506 energy(sigma->0) = -475.10342583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2935902E+02 (-0.1262349E+02) number of electron 325.9999997 magnetization augmentation part 9.4943068 magnetization Broyden mixing: rms(total) = 0.24770E+01 rms(broyden)= 0.24761E+01 rms(prec ) = 0.25037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 1.0646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -37997.26229201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41650230 PAW double counting = 19854.23910065 -19184.80692314 entropy T*S EENTRO = 0.00398564 eigenvalues EBANDS = -2706.71525536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74324542 eV energy without entropy = -445.74723106 energy(sigma->0) = -445.74457397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1952491E+00 (-0.1625146E+01) number of electron 325.9999998 magnetization augmentation part 8.9294859 magnetization Broyden mixing: rms(total) = 0.10504E+01 rms(broyden)= 0.10502E+01 rms(prec ) = 0.10755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 1.1927 1.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38064.16735257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.21332621 PAW double counting = 28123.10900755 -27453.70427069 entropy T*S EENTRO = 0.00334984 eigenvalues EBANDS = -2645.77419134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93849450 eV energy without entropy = -445.94184434 energy(sigma->0) = -445.93961111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.5052074E+00 (-0.1863051E+00) number of electron 326.0000000 magnetization augmentation part 9.1621997 magnetization Broyden mixing: rms(total) = 0.45139E+00 rms(broyden)= 0.45135E+00 rms(prec ) = 0.46503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 1.0370 1.0370 2.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38077.46359423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.06272003 PAW double counting = 31389.90407595 -30720.23904115 entropy T*S EENTRO = 0.00320307 eigenvalues EBANDS = -2634.08228725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43328707 eV energy without entropy = -445.43649015 energy(sigma->0) = -445.43435476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5495256E-01 (-0.5285042E-01) number of electron 326.0000000 magnetization augmentation part 9.2129097 magnetization Broyden mixing: rms(total) = 0.84525E-01 rms(broyden)= 0.84501E-01 rms(prec ) = 0.89836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 2.5074 1.0891 1.0891 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38125.09848958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30116815 PAW double counting = 34463.70701649 -33794.28120017 entropy T*S EENTRO = 0.00323087 eigenvalues EBANDS = -2590.39169678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37833451 eV energy without entropy = -445.38156539 energy(sigma->0) = -445.37941147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9217219E-02 (-0.1313076E-01) number of electron 325.9999999 magnetization augmentation part 9.1689064 magnetization Broyden mixing: rms(total) = 0.51284E-01 rms(broyden)= 0.51239E-01 rms(prec ) = 0.54940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 2.4072 1.6696 0.9921 1.0655 1.0655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38135.45420431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02226876 PAW double counting = 34838.69835943 -34169.21501677 entropy T*S EENTRO = 0.00322140 eigenvalues EBANDS = -2580.82381673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38755173 eV energy without entropy = -445.39077313 energy(sigma->0) = -445.38862553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.3824319E-02 (-0.2109240E-02) number of electron 325.9999999 magnetization augmentation part 9.1849904 magnetization Broyden mixing: rms(total) = 0.19283E-01 rms(broyden)= 0.19268E-01 rms(prec ) = 0.23085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 2.5360 1.8348 1.1499 0.9708 1.0500 1.0500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38134.11528047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87787715 PAW double counting = 34683.40043623 -34013.79783247 entropy T*S EENTRO = 0.00320765 eigenvalues EBANDS = -2582.14142064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39137605 eV energy without entropy = -445.39458371 energy(sigma->0) = -445.39244527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2625255E-02 (-0.6080877E-03) number of electron 325.9999999 magnetization augmentation part 9.1876417 magnetization Broyden mixing: rms(total) = 0.11314E-01 rms(broyden)= 0.11308E-01 rms(prec ) = 0.14728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 2.7885 2.3825 0.9225 1.0924 1.0924 1.0421 1.0421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38136.72561583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04321922 PAW double counting = 34684.96237531 -34015.36454856 entropy T*S EENTRO = 0.00320624 eigenvalues EBANDS = -2579.69427418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39400131 eV energy without entropy = -445.39720755 energy(sigma->0) = -445.39507005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2396594E-02 (-0.2621123E-03) number of electron 325.9999999 magnetization augmentation part 9.1828935 magnetization Broyden mixing: rms(total) = 0.60686E-02 rms(broyden)= 0.60636E-02 rms(prec ) = 0.87854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 2.6797 2.3017 1.0914 1.0039 1.0767 1.0767 1.0179 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38138.51046732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13923242 PAW double counting = 34673.62942951 -34004.01764739 entropy T*S EENTRO = 0.00320197 eigenvalues EBANDS = -2578.02178359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39639790 eV energy without entropy = -445.39959987 energy(sigma->0) = -445.39746522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1083427E-02 (-0.5789875E-04) number of electron 325.9999999 magnetization augmentation part 9.1850875 magnetization Broyden mixing: rms(total) = 0.45779E-02 rms(broyden)= 0.45754E-02 rms(prec ) = 0.71932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 2.8219 1.9942 1.9942 0.9989 0.9989 1.1082 1.1082 0.9817 0.7392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38138.43280204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13455634 PAW double counting = 34665.13346833 -33995.52457032 entropy T*S EENTRO = 0.00320192 eigenvalues EBANDS = -2578.09297206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39748133 eV energy without entropy = -445.40068325 energy(sigma->0) = -445.39854863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2331651E-02 (-0.4939796E-04) number of electron 325.9999999 magnetization augmentation part 9.1841173 magnetization Broyden mixing: rms(total) = 0.29512E-02 rms(broyden)= 0.29490E-02 rms(prec ) = 0.47591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 3.5122 2.4631 2.2843 0.9998 0.9998 1.0478 1.0478 1.1219 0.8903 0.7419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38139.04990226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17467720 PAW double counting = 34660.16646224 -33990.56996219 entropy T*S EENTRO = 0.00320163 eigenvalues EBANDS = -2577.50592609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39981298 eV energy without entropy = -445.40301461 energy(sigma->0) = -445.40088019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2211258E-02 (-0.4094395E-04) number of electron 325.9999999 magnetization augmentation part 9.1849411 magnetization Broyden mixing: rms(total) = 0.25816E-02 rms(broyden)= 0.25801E-02 rms(prec ) = 0.33101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 3.8444 2.5776 2.3107 1.0143 1.0143 1.0543 1.0543 1.1300 1.1300 0.9890 0.7823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38139.04739092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17493489 PAW double counting = 34647.72158664 -33978.12416941 entropy T*S EENTRO = 0.00320038 eigenvalues EBANDS = -2577.51182233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40202424 eV energy without entropy = -445.40522462 energy(sigma->0) = -445.40309103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1062631E-02 (-0.3044116E-04) number of electron 325.9999999 magnetization augmentation part 9.1867133 magnetization Broyden mixing: rms(total) = 0.19338E-02 rms(broyden)= 0.19318E-02 rms(prec ) = 0.23164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 4.4901 2.6574 2.3142 1.3965 1.3965 0.9955 0.9955 0.9596 0.9596 1.0461 0.9575 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38138.74073048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16651478 PAW double counting = 34652.71960147 -33983.11814510 entropy T*S EENTRO = 0.00320045 eigenvalues EBANDS = -2577.81516448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40308687 eV energy without entropy = -445.40628732 energy(sigma->0) = -445.40415369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5462844E-03 (-0.1094570E-04) number of electron 325.9999999 magnetization augmentation part 9.1861945 magnetization Broyden mixing: rms(total) = 0.17275E-02 rms(broyden)= 0.17261E-02 rms(prec ) = 0.19247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6655 5.5276 2.8310 2.3971 2.0178 1.0051 1.0051 0.9925 0.9925 1.0573 1.0573 1.0440 0.8623 0.8623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38138.57987576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16826401 PAW double counting = 34660.88505317 -33991.28500419 entropy T*S EENTRO = 0.00320045 eigenvalues EBANDS = -2577.97690734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40363315 eV energy without entropy = -445.40683360 energy(sigma->0) = -445.40469997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.1965096E-03 (-0.4466453E-05) number of electron 325.9999999 magnetization augmentation part 9.1859711 magnetization Broyden mixing: rms(total) = 0.11260E-02 rms(broyden)= 0.11254E-02 rms(prec ) = 0.12571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6996 6.1671 3.0656 2.3268 2.3268 1.0968 1.0968 0.9624 0.9624 0.9924 0.9924 1.0169 1.0169 0.8854 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38138.40961506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16515384 PAW double counting = 34662.65800835 -33993.05835414 entropy T*S EENTRO = 0.00320063 eigenvalues EBANDS = -2578.14385979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40382966 eV energy without entropy = -445.40703029 energy(sigma->0) = -445.40489654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.1025084E-03 (-0.4032695E-05) number of electron 325.9999999 magnetization augmentation part 9.1860219 magnetization Broyden mixing: rms(total) = 0.73470E-03 rms(broyden)= 0.73364E-03 rms(prec ) = 0.82088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6889 6.5414 3.0145 2.3899 2.3899 1.0195 1.0195 1.1891 1.1891 1.0058 1.0058 0.9898 0.9898 0.9953 0.8143 0.7798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38138.25965065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16286882 PAW double counting = 34662.92240850 -33993.32186639 entropy T*S EENTRO = 0.00320077 eigenvalues EBANDS = -2578.29252973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40393217 eV energy without entropy = -445.40713294 energy(sigma->0) = -445.40499909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.4990569E-04 (-0.8899092E-06) number of electron 325.9999999 magnetization augmentation part 9.1857163 magnetization Broyden mixing: rms(total) = 0.59823E-03 rms(broyden)= 0.59808E-03 rms(prec ) = 0.66131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6963 6.9838 3.1207 2.3525 2.3525 1.3748 1.3748 1.0485 1.0485 1.0213 1.0213 0.9362 0.9362 1.0186 0.8627 0.8627 0.8252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38138.20191514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16435015 PAW double counting = 34663.17814092 -33993.57776310 entropy T*S EENTRO = 0.00320075 eigenvalues EBANDS = -2578.35163216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40398208 eV energy without entropy = -445.40718283 energy(sigma->0) = -445.40504899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3233223E-04 (-0.4761232E-06) number of electron 325.9999999 magnetization augmentation part 9.1856013 magnetization Broyden mixing: rms(total) = 0.37726E-03 rms(broyden)= 0.37711E-03 rms(prec ) = 0.42632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7377 7.2673 3.2537 2.4000 2.4000 1.6681 1.6681 1.0394 1.0394 1.2496 0.9704 0.9704 1.0236 1.0236 0.9627 0.9627 0.8207 0.8207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38138.12889557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16412790 PAW double counting = 34662.92226092 -33993.32189246 entropy T*S EENTRO = 0.00320071 eigenvalues EBANDS = -2578.42445241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40401441 eV energy without entropy = -445.40721512 energy(sigma->0) = -445.40508131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.3453889E-04 (-0.6085953E-06) number of electron 325.9999999 magnetization augmentation part 9.1856591 magnetization Broyden mixing: rms(total) = 0.27792E-03 rms(broyden)= 0.27763E-03 rms(prec ) = 0.30628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7496 7.6009 3.5823 2.6690 2.3129 2.3129 1.0595 1.0595 1.1460 1.1460 0.9601 0.9601 1.0827 1.0827 1.0423 0.9379 0.9379 0.7997 0.7997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38138.01778038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16287631 PAW double counting = 34661.10040109 -33991.49999412 entropy T*S EENTRO = 0.00320067 eigenvalues EBANDS = -2578.53438902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40404895 eV energy without entropy = -445.40724962 energy(sigma->0) = -445.40511584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1288406E-04 (-0.2262149E-06) number of electron 325.9999999 magnetization augmentation part 9.1856567 magnetization Broyden mixing: rms(total) = 0.22148E-03 rms(broyden)= 0.22139E-03 rms(prec ) = 0.24046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7326 7.7150 3.7429 2.7940 2.3157 2.3157 1.1400 1.1400 1.0751 1.0751 0.9721 0.9721 0.9922 0.9922 1.0954 1.0954 0.9384 0.9384 0.8048 0.8048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38137.97346935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16279586 PAW double counting = 34660.72698680 -33991.12669904 entropy T*S EENTRO = 0.00320066 eigenvalues EBANDS = -2578.57851326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40406183 eV energy without entropy = -445.40726249 energy(sigma->0) = -445.40512872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6341485E-05 (-0.1208299E-06) number of electron 325.9999999 magnetization augmentation part 9.1856567 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23428.49976229 -Hartree energ DENC = -38137.94595730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16263191 PAW double counting = 34660.75026171 -33991.14986186 entropy T*S EENTRO = 0.00320065 eigenvalues EBANDS = -2578.60597979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40406817 eV energy without entropy = -445.40726882 energy(sigma->0) = -445.40513506 -------------------------------------------------------------------------------------------------------- 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 -89.3127 2 -89.3514 3 -89.3091 4 -89.3242 5 -89.6746 6 -89.6299 7 -89.2265 8 -89.6671 9 -89.2285 10 -89.6614 11 -91.5681 12 -89.2754 13 -89.3310 14 -89.2952 15 -89.4067 16 -89.5854 17 -89.6240 18 -89.3528 19 -89.6558 20 -89.3997 21 -89.6690 22 -89.3078 23 -89.3767 24 -89.3133 25 -89.3266 26 -89.8440 27 -89.6141 28 -89.1865 29 -89.6724 30 -89.2289 31 -89.6611 32 -89.2839 33 -89.3323 34 -89.2848 35 -89.3819 36 -89.5140 37 -89.8199 38 -89.4018 39 -89.6554 40 -89.4017 41 -89.6652 42 -91.3934 43 -76.9669 44 -76.4788 45 -76.4709 46 -76.4715 47 -76.4033 48 -76.2902 49 -76.4719 50 -76.4759 51 -76.4764 52 -76.4569 53 -76.4630 54 -76.4702 55 -76.4585 56 -76.9100 57 -76.4725 58 -76.4650 59 -39.6667 60 -39.7733 61 -39.8044 62 -39.6502 63 -40.4639 64 -39.8035 65 -39.7783 66 -40.6189 67 -39.6049 68 -39.7820 69 -39.8032 70 -39.6684 71 -39.8049 72 -39.7699 73 -39.1161 74 -71.1173 75 -81.4653 76 -81.4572 77 -81.2708 78 -82.0135 79 -78.9371 80 -82.2230 E-fermi : -0.1028 XC(G=0): -5.5267 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.2188 2.00000 2 -26.2820 2.00000 3 -25.8101 2.00000 4 -25.5290 2.00000 5 -25.2806 2.00000 6 -23.2768 2.00000 7 -21.2435 2.00000 8 -21.1996 2.00000 9 -21.1564 2.00000 10 -21.0533 2.00000 11 -20.9405 2.00000 12 -20.7610 2.00000 13 -20.6694 2.00000 14 -20.6679 2.00000 15 -20.6674 2.00000 16 -20.6657 2.00000 17 -20.6618 2.00000 18 -20.6435 2.00000 19 -20.5203 2.00000 20 -20.2292 2.00000 21 -20.1681 2.00000 22 -20.0984 2.00000 23 -16.2458 2.00000 24 -11.8907 2.00000 25 -11.2916 2.00000 26 -11.1055 2.00000 27 -10.8258 2.00000 28 -10.7873 2.00000 29 -10.6536 2.00000 30 -10.4076 2.00000 31 -10.3419 2.00000 32 -10.2353 2.00000 33 -10.0948 2.00000 34 -9.9033 2.00000 35 -9.8851 2.00000 36 -9.7583 2.00000 37 -9.7522 2.00000 38 -9.6817 2.00000 39 -9.6288 2.00000 40 -9.6140 2.00000 41 -9.5448 2.00000 42 -9.4037 2.00000 43 -9.1874 2.00000 44 -9.1610 2.00000 45 -9.1435 2.00000 46 -9.1056 2.00000 47 -8.9855 2.00000 48 -8.9317 2.00000 49 -8.8879 2.00000 50 -8.7328 2.00000 51 -8.6371 2.00000 52 -8.6344 2.00000 53 -8.3676 2.00000 54 -8.3382 2.00000 55 -8.2600 2.00000 56 -8.1642 2.00000 57 -8.1284 2.00000 58 -8.0226 2.00000 59 -7.9268 2.00000 60 -7.8305 2.00000 61 -7.7516 2.00000 62 -7.5360 2.00000 63 -7.5042 2.00000 64 -7.4126 2.00000 65 -7.3522 2.00000 66 -7.3139 2.00000 67 -7.1889 2.00000 68 -7.1766 2.00000 69 -7.1203 2.00000 70 -6.8518 2.00000 71 -6.7797 2.00000 72 -6.6716 2.00000 73 -6.6153 2.00000 74 -6.5646 2.00000 75 -6.4739 2.00000 76 -6.4297 2.00000 77 -6.3842 2.00000 78 -6.3454 2.00000 79 -6.3348 2.00000 80 -6.3157 2.00000 81 -6.3080 2.00000 82 -6.2272 2.00000 83 -6.1602 2.00000 84 -6.0788 2.00000 85 -6.0460 2.00000 86 -5.9162 2.00000 87 -5.8354 2.00000 88 -5.7680 2.00000 89 -5.7237 2.00000 90 -5.5746 2.00000 91 -5.4404 2.00000 92 -5.3648 2.00000 93 -5.3306 2.00000 94 -5.2152 2.00000 95 -5.2101 2.00000 96 -5.1484 2.00000 97 -5.0801 2.00000 98 -5.0622 2.00000 99 -4.9203 2.00000 100 -4.8054 2.00000 101 -4.7455 2.00000 102 -4.7113 2.00000 103 -4.5907 2.00000 104 -4.5004 2.00000 105 -4.4963 2.00000 106 -4.4776 2.00000 107 -4.4455 2.00000 108 -4.3451 2.00000 109 -4.2655 2.00000 110 -4.2236 2.00000 111 -4.2172 2.00000 112 -4.1962 2.00000 113 -4.1564 2.00000 114 -4.1413 2.00000 115 -4.1184 2.00000 116 -4.0715 2.00000 117 -4.0481 2.00000 118 -3.9864 2.00000 119 -3.9597 2.00000 120 -3.8760 2.00000 121 -3.8499 2.00000 122 -3.7292 2.00000 123 -3.6473 2.00000 124 -3.6079 2.00000 125 -3.5882 2.00000 126 -3.3985 2.00000 127 -3.3094 2.00000 128 -3.2468 2.00000 129 -3.2457 2.00000 130 -3.2151 2.00000 131 -3.1240 2.00000 132 -3.1008 2.00000 133 -3.0864 2.00000 134 -3.0767 2.00000 135 -3.0376 2.00000 136 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-.159E+02 0.108E-03 -.999E-03 0.400E-03 0.387E+02 -.836E+03 -.573E+02 -.394E+02 0.886E+03 0.629E+02 0.604E+00 -.499E+02 -.557E+01 0.482E-04 -.111E-02 -.279E-04 -.243E+03 -.839E+03 0.325E+03 0.277E+03 0.855E+03 -.361E+03 -.317E+02 -.156E+02 0.345E+02 0.365E-03 -.114E-02 -.289E-03 ----------------------------------------------------------------------------------------------- -.583E+02 0.380E+02 0.253E+02 0.227E-12 0.114E-11 0.114E-12 0.583E+02 -.380E+02 -.252E+02 0.745E-04 -.587E-02 0.106E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50628 7.79030 0.68723 0.004722 0.008097 -0.038772 6.51144 9.75492 4.80964 0.004488 0.009146 0.072464 0.75847 7.78453 2.08211 0.007405 0.017743 0.047902 0.75849 9.71307 3.44919 0.008924 0.011172 -0.048976 6.56289 13.69533 4.72952 0.016494 0.087548 0.170822 0.79194 13.61653 3.33405 -0.087230 -0.017601 -0.132782 6.50758 11.62181 0.71919 0.017109 0.004949 -0.082131 6.47784 5.81749 4.78876 0.000663 -0.010869 0.045581 0.76474 11.61563 2.07632 -0.013871 -0.005580 0.080111 0.72923 5.79846 3.40432 -0.000210 -0.007978 -0.039155 2.43582 16.61346 5.64382 -0.035708 0.018484 0.179396 6.50891 7.79920 6.12817 0.002733 0.011279 -0.045827 6.50871 9.72987 10.16940 0.017397 0.012093 0.061155 0.76057 7.82186 7.51533 0.005880 0.038615 0.054784 0.76638 9.80785 8.81849 0.007294 0.023959 -0.104040 6.51364 13.61198 10.27412 0.005474 0.108879 0.117259 0.78154 13.71918 8.95122 0.186357 0.745426 -0.280472 6.52069 11.75009 6.10217 0.003146 -0.033953 -0.041569 6.47789 5.79837 10.21233 0.000728 -0.010574 0.041696 0.76414 11.81083 7.49479 0.010869 -0.059937 0.041266 0.73191 5.82375 8.83516 0.000700 0.002708 -0.051041 2.67529 7.79052 0.68824 -0.002740 0.007687 -0.044165 2.67604 9.76103 4.80324 -0.005503 0.019223 0.098234 4.59089 7.79235 2.08225 -0.001666 0.022871 0.049271 4.59766 9.71764 3.45587 -0.005532 0.034023 -0.060294 2.71883 13.63858 4.66186 -0.021882 0.150117 0.191168 4.65298 13.65334 3.35776 0.085112 0.000597 -0.158201 2.69523 11.61677 0.74239 0.007627 -0.049229 -0.038520 2.64541 5.81274 4.78645 -0.000971 0.004995 0.050218 4.60921 11.63907 2.10758 0.039526 -0.027600 0.007276 4.56221 5.80709 3.40504 -0.002481 -0.018786 -0.036045 2.67324 7.79866 6.12506 0.000888 0.034389 -0.065272 2.68367 9.73486 10.17735 -0.014600 -0.012906 0.063911 4.59049 7.80882 7.50904 -0.003984 0.012764 0.045826 4.59455 9.78385 8.81351 -0.013704 0.002452 -0.088014 2.67250 13.58785 10.30738 0.138058 0.014624 0.167128 4.57657 13.65229 8.94537 0.029338 -0.034921 -0.079147 2.68213 11.75949 6.11046 -0.021360 -0.151029 -0.032589 2.64750 5.79781 10.21396 -0.000575 -0.010157 0.041951 4.60354 11.76538 7.48341 -0.013102 -0.026313 0.085083 4.56203 5.81594 8.83293 0.000215 -0.006118 -0.051196 4.62532 16.67720 8.02446 -0.182328 0.521823 -0.199342 2.74679 15.04036 5.61478 -0.250433 -0.161243 -0.116179 0.85509 14.94446 2.28966 -0.013491 -0.026171 0.056832 2.56300 4.50794 5.85928 0.017713 0.035398 -0.010231 0.64455 4.48544 2.34165 0.016222 0.025920 0.010990 2.79262 14.92176 0.50259 -0.001967 -0.060927 -0.037942 1.07496 15.28656 8.33799 0.288451 -1.182743 0.499342 2.56141 4.48902 0.44400 0.015315 0.023953 -0.008895 0.64718 4.53724 7.74108 0.017172 0.024162 0.013387 6.57383 15.01416 5.77841 -0.124529 -0.304693 -0.088045 4.70320 14.97733 2.30835 -0.021734 -0.077857 0.053389 6.39265 4.51428 5.86296 0.017716 0.022126 -0.010000 4.47899 4.49558 2.34079 0.015236 0.020089 0.008496 6.60223 14.94597 0.47738 -0.040567 -0.049904 -0.040717 4.55225 15.07991 8.05708 -0.025175 -0.075021 -0.040594 6.39402 4.48983 0.44237 0.012908 0.020750 -0.007929 4.47783 4.52463 7.74456 0.018272 0.021503 0.012420 0.09404 15.02577 1.62732 -0.002537 -0.008508 0.018032 7.15301 4.43727 6.51692 -0.010729 0.005035 -0.009218 1.40328 4.40159 1.68831 -0.009889 0.005684 0.009273 2.02081 15.03325 1.14208 -0.009426 0.027404 0.020727 0.42205 15.72995 7.78755 -0.568787 0.229691 -0.217870 7.15231 4.40477 1.09610 -0.008159 0.005523 -0.008566 1.40967 4.44960 7.09086 -0.009932 0.007342 0.010567 7.22118 15.72812 5.64954 -0.008036 0.154901 -0.123795 3.93658 15.03873 1.64767 0.008665 0.006345 0.018764 3.32266 4.42668 6.51317 -0.009682 0.011435 -0.009927 5.23735 4.41023 1.68731 -0.008599 0.005528 0.007670 5.84202 15.04319 1.13591 0.001823 0.005631 -0.002727 3.32014 4.40659 1.09743 -0.008144 0.004418 -0.006566 5.23916 4.44277 7.09210 -0.009420 0.004075 0.010682 3.31575 19.06629 7.10604 -0.057662 0.217877 0.045913 3.63474 17.42658 6.68022 -1.447590 -1.084850 1.860172 6.11070 17.21349 7.77771 -0.210744 -0.136667 -0.020654 2.38412 17.18764 4.15871 0.220460 0.127848 0.299313 4.15736 17.27378 9.42392 -0.167586 0.029524 -0.270336 0.96586 16.95454 6.20932 0.050410 -0.069751 -0.029601 3.30377 20.02584 7.21300 -0.055755 -0.051632 0.036055 4.51855 17.75954 5.66167 2.206507 0.805694 -1.927185 ----------------------------------------------------------------------------------- total drift: 0.014112 -0.001597 0.009070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4040681725 eV energy without entropy= -445.4072688221 energy(sigma->0) = -445.40513506 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.927 0.057 1.707 2 0.722 0.930 0.061 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.719 5 0.705 0.920 0.152 1.776 6 0.707 0.931 0.150 1.788 7 0.724 0.942 0.060 1.726 8 0.706 0.915 0.147 1.768 9 0.723 0.944 0.060 1.728 10 0.706 0.916 0.147 1.769 11 0.630 0.943 0.475 2.048 12 0.724 0.929 0.058 1.711 13 0.722 0.934 0.062 1.718 14 0.724 0.924 0.057 1.706 15 0.723 0.919 0.060 1.701 16 0.709 0.927 0.148 1.784 17 0.706 0.911 0.144 1.761 18 0.723 0.927 0.057 1.707 19 0.706 0.917 0.148 1.771 20 0.723 0.918 0.056 1.697 21 0.706 0.915 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.926 0.061 1.708 24 0.723 0.927 0.057 1.707 25 0.722 0.934 0.063 1.719 26 0.709 0.915 0.147 1.771 27 0.708 0.929 0.150 1.787 28 0.723 0.949 0.061 1.733 29 0.706 0.914 0.147 1.767 30 0.723 0.942 0.060 1.725 31 0.706 0.916 0.147 1.770 32 0.724 0.927 0.057 1.708 33 0.722 0.933 0.062 1.717 34 0.724 0.927 0.057 1.708 35 0.722 0.926 0.061 1.709 36 0.709 0.937 0.150 1.796 37 0.707 0.911 0.151 1.769 38 0.722 0.926 0.057 1.705 39 0.706 0.917 0.148 1.771 40 0.722 0.924 0.057 1.703 41 0.706 0.915 0.147 1.768 42 0.625 0.937 0.473 2.035 43 1.239 2.964 0.006 4.209 44 1.247 2.932 0.009 4.188 45 1.247 2.930 0.009 4.187 46 1.247 2.930 0.009 4.186 47 1.247 2.934 0.009 4.190 48 1.249 2.926 0.010 4.185 49 1.247 2.930 0.009 4.186 50 1.247 2.931 0.009 4.187 51 1.246 2.935 0.010 4.191 52 1.248 2.930 0.009 4.187 53 1.247 2.931 0.009 4.187 54 1.247 2.930 0.009 4.186 55 1.247 2.931 0.009 4.188 56 1.236 2.974 0.005 4.215 57 1.247 2.930 0.009 4.186 58 1.247 2.931 0.009 4.187 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.155 0.006 0.000 0.162 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.158 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.007 0.001 0.145 74 0.993 2.059 0.026 3.078 75 1.474 3.748 0.006 5.228 76 1.476 3.745 0.006 5.227 77 1.476 3.745 0.006 5.226 78 1.474 3.754 0.005 5.233 79 1.471 3.746 0.007 5.224 80 1.490 3.673 0.014 5.177 -------------------------------------------------- tot 61.80 110.44 4.95 177.19 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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): 710.693 User time (sec): 709.153 System time (sec): 1.540 Elapsed time (sec): 710.750 Maximum memory used (kb): 1577884. Average memory used (kb): N/A Minor page faults: 157410 Major page faults: 0 Voluntary context switches: 7682