iterations/neb0_image06_iter38_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status: finishedvasp.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 16:45:18 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 2.36 24 2.37 3 2.37 19 2.38 2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.857 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.103 0.538 0.308- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.35 16 2.36 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 2.34 28 2.35 7 2.35 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.320 0.656 0.521- 76 1.59 43 1.59 78 1.61 74 1.77 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.39 15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.37 20 2.40 16 0.850 0.537 0.948- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.101 0.542 0.825- 48 1.69 36 2.34 16 2.34 20 2.40 18 0.851 0.464 0.562- 20 2.37 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.40 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.39 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36 26 0.355 0.539 0.431- 43 1.69 27 2.34 6 2.35 38 2.38 27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.352 0.459 0.068- 33 2.35 36 2.35 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.195- 25 2.35 7 2.35 28 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.69 17 2.34 37 2.35 28 2.35 37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.39 38 0.350 0.464 0.563- 40 2.37 20 2.37 26 2.38 23 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.659 0.741- 77 1.59 75 1.59 56 1.59 74 1.82 43 0.357 0.594 0.518- 11 1.59 26 1.69 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 0.138 0.603 0.771- 63 0.98 17 1.69 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 0.98 5 1.68 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 0.596 0.744- 42 1.59 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 0.263 0.594 0.105- 47 1.01 63 0.057 0.622 0.717- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.944 0.621 0.523- 51 0.98 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 0.763 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 0.434 0.752 0.654- 79 0.95 74 0.472 0.688 0.619- 80 1.44 11 1.77 42 1.82 75 0.797 0.679 0.719- 42 1.59 76 0.312 0.678 0.384- 11 1.59 77 0.544 0.682 0.871- 42 1.59 78 0.127 0.669 0.572- 11 1.61 79 0.432 0.790 0.665- 73 0.95 80 0.585 0.703 0.519- 74 1.44 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) 0.848993060 0.307580760 0.063216180 0.849586750 0.385186570 0.443970490 0.098927430 0.307333070 0.192275130 0.098913900 0.383480720 0.318071710 0.856613180 0.540967610 0.436424260 0.103352940 0.537602940 0.307512690 0.848664980 0.458860460 0.066355170 0.845326820 0.229694150 0.441920850 0.099635470 0.458600890 0.191597960 0.095153960 0.228941350 0.314080690 0.319636060 0.656212050 0.521238930 0.849378270 0.307934760 0.565270000 0.849331440 0.384206220 0.938630150 0.099185040 0.308793320 0.693680360 0.099963540 0.387163430 0.813548970 0.850178810 0.537347070 0.948283760 0.101087640 0.541631070 0.825443940 0.850881640 0.464022780 0.562480620 0.845347840 0.228936140 0.942382200 0.099737780 0.466154240 0.691617780 0.095495550 0.229947190 0.815181470 0.349082660 0.307577310 0.063323570 0.349370420 0.385220510 0.443291840 0.599077490 0.307679560 0.192290400 0.600014430 0.383652730 0.318675340 0.354519090 0.539117790 0.431123930 0.606887640 0.539329010 0.310252200 0.351903350 0.458769170 0.068236410 0.345189960 0.229475050 0.441728570 0.601389430 0.459658620 0.195083590 0.595329260 0.229288580 0.314135910 0.348788770 0.307817750 0.565047050 0.350249440 0.384378120 0.939318880 0.599014920 0.308305260 0.693066570 0.599640340 0.386332390 0.812906240 0.348676340 0.536611550 0.950919640 0.597521000 0.539273210 0.825021700 0.350190530 0.464136950 0.563413270 0.345450300 0.228919720 0.942541390 0.600902870 0.464604250 0.690931560 0.595319410 0.229635340 0.815011030 0.603941580 0.658636310 0.741114000 0.357213760 0.594352390 0.517885840 0.111746270 0.590008960 0.211038690 0.334410900 0.177970300 0.540698730 0.084075070 0.177115110 0.216028220 0.364307140 0.589185700 0.046414610 0.137905700 0.603049820 0.770738030 0.334220760 0.177254040 0.041008310 0.084420210 0.179159790 0.714262630 0.858056100 0.592922520 0.532999930 0.613878080 0.591247650 0.212584170 0.834176760 0.178258600 0.541051750 0.584457960 0.177509020 0.215955300 0.861815020 0.590012440 0.043983850 0.594136420 0.595799300 0.743634340 0.834355670 0.177284670 0.040867910 0.584285530 0.178667990 0.714581760 0.012368080 0.593407210 0.150107050 0.933396960 0.175172030 0.601333020 0.183090100 0.173765030 0.155808110 0.263483320 0.593579960 0.105458500 0.056611910 0.622363400 0.716810510 0.933311760 0.173894700 0.101137110 0.183921540 0.175661870 0.654327930 0.944016160 0.621082560 0.522787660 0.513822720 0.593931440 0.151713130 0.433523730 0.174742860 0.600993240 0.683419370 0.174098080 0.155710060 0.762628900 0.593941370 0.104718640 0.433243730 0.173963090 0.101241010 0.683640520 0.175401870 0.654440480 0.434291840 0.752296860 0.654474190 0.472325240 0.687578080 0.619080030 0.797353780 0.679323160 0.718674860 0.311888660 0.677934170 0.383935180 0.544452460 0.681572270 0.870919270 0.127320370 0.668991920 0.572284660 0.431729650 0.789656330 0.665026050 0.584889190 0.703261760 0.518920150 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) 0.84899306 0.30758076 0.06321618 0.84958675 0.38518657 0.44397049 0.09892743 0.30733307 0.19227513 0.09891390 0.38348072 0.31807171 0.85661318 0.54096761 0.43642426 0.10335294 0.53760294 0.30751269 0.84866498 0.45886046 0.06635517 0.84532682 0.22969415 0.44192085 0.09963547 0.45860089 0.19159796 0.09515396 0.22894135 0.31408069 0.31963606 0.65621205 0.52123893 0.84937827 0.30793476 0.56527000 0.84933144 0.38420622 0.93863015 0.09918504 0.30879332 0.69368036 0.09996354 0.38716343 0.81354897 0.85017881 0.53734707 0.94828376 0.10108764 0.54163107 0.82544394 0.85088164 0.46402278 0.56248062 0.84534784 0.22893614 0.94238220 0.09973778 0.46615424 0.69161778 0.09549555 0.22994719 0.81518147 0.34908266 0.30757731 0.06332357 0.34937042 0.38522051 0.44329184 0.59907749 0.30767956 0.19229040 0.60001443 0.38365273 0.31867534 0.35451909 0.53911779 0.43112393 0.60688764 0.53932901 0.31025220 0.35190335 0.45876917 0.06823641 0.34518996 0.22947505 0.44172857 0.60138943 0.45965862 0.19508359 0.59532926 0.22928858 0.31413591 0.34878877 0.30781775 0.56504705 0.35024944 0.38437812 0.93931888 0.59901492 0.30830526 0.69306657 0.59964034 0.38633239 0.81290624 0.34867634 0.53661155 0.95091964 0.59752100 0.53927321 0.82502170 0.35019053 0.46413695 0.56341327 0.34545030 0.22891972 0.94254139 0.60090287 0.46460425 0.69093156 0.59531941 0.22963534 0.81501103 0.60394158 0.65863631 0.74111400 0.35721376 0.59435239 0.51788584 0.11174627 0.59000896 0.21103869 0.33441090 0.17797030 0.54069873 0.08407507 0.17711511 0.21602822 0.36430714 0.58918570 0.04641461 0.13790570 0.60304982 0.77073803 0.33422076 0.17725404 0.04100831 0.08442021 0.17915979 0.71426263 0.85805610 0.59292252 0.53299993 0.61387808 0.59124765 0.21258417 0.83417676 0.17825860 0.54105175 0.58445796 0.17750902 0.21595530 0.86181502 0.59001244 0.04398385 0.59413642 0.59579930 0.74363434 0.83435567 0.17728467 0.04086791 0.58428553 0.17866799 0.71458176 0.01236808 0.59340721 0.15010705 0.93339696 0.17517203 0.60133302 0.18309010 0.17376503 0.15580811 0.26348332 0.59357996 0.10545850 0.05661191 0.62236340 0.71681051 0.93331176 0.17389470 0.10113711 0.18392154 0.17566187 0.65432793 0.94401616 0.62108256 0.52278766 0.51382272 0.59393144 0.15171313 0.43352373 0.17474286 0.60099324 0.68341937 0.17409808 0.15571006 0.76262890 0.59394137 0.10471864 0.43324373 0.17396309 0.10124101 0.68364052 0.17540187 0.65444048 0.43429184 0.75229686 0.65447419 0.47232524 0.68757808 0.61908003 0.79735378 0.67932316 0.71867486 0.31188866 0.67793417 0.38393518 0.54445246 0.68157227 0.87091927 0.12732037 0.66899192 0.57228466 0.43172965 0.78965633 0.66502605 0.58488919 0.70326176 0.51892015 position of ions in cartesian coordinates (Angst): 6.50591872 7.78985184 0.68509018 6.51046822 9.75531211 4.81142363 0.75809079 7.78357880 2.08373558 0.75798711 9.71210941 3.44702582 6.56431246 13.70065388 4.72964318 0.79200391 13.61543958 3.33259497 6.50340461 11.62119178 0.71910823 6.47782395 5.81727998 4.78921115 0.76351657 11.61461786 2.07639691 0.72917431 5.79821442 3.40377410 2.44940309 16.61935762 5.64880181 6.50887062 7.79881732 6.12597796 6.50851176 9.73048357 10.17217898 0.76006488 7.82056138 7.51759442 0.76603060 9.80537846 8.81664171 6.51500524 13.60895936 10.27679766 0.77464469 13.71745681 8.94555059 6.52039110 11.75193373 6.09574872 6.47798503 5.79808247 10.21284092 0.76430058 11.80591551 7.49524170 0.73179195 5.82368852 8.83433354 2.67505533 7.78976447 0.68625399 2.67726047 9.75617168 4.80406893 4.59079071 7.79235407 2.08390106 4.59797058 9.71646577 3.45356752 2.71671524 13.65380497 4.67220212 4.65064067 13.65915437 3.36228376 2.69667056 11.61887975 0.73949572 2.64522518 5.81173101 4.78712736 4.60850734 11.64140614 2.11417159 4.56206765 5.80700843 3.40437253 2.67280322 7.79585390 6.12356179 2.68399648 9.73483714 10.17964293 4.59031123 7.80820068 7.51094262 4.59510389 9.78433138 8.80967628 2.67194166 13.59033144 10.30536338 4.57886318 13.65774117 8.94097467 2.68354505 11.75482522 6.10585609 2.64722019 5.79766661 10.21456610 4.60477878 11.76666016 7.48780496 4.56199217 5.81579055 8.83248643 4.62806472 16.68075491 8.03164511 2.73736476 15.05268750 5.61246350 0.85632284 14.94268492 2.28708115 2.56262417 4.50731141 5.85969272 0.64427567 4.48565270 2.34115399 2.79172204 14.92183488 0.50300720 1.05678517 15.27296035 8.35268842 2.56116711 4.48917127 0.44441772 0.64692051 4.53743667 7.74064983 6.57536970 15.01647433 5.77625882 4.70420911 14.97405623 2.30382992 6.39237993 4.51461296 5.86351849 4.47875979 4.49562894 2.34036373 6.60417468 14.94277306 0.47666442 4.55292680 15.08933223 8.05895869 6.39375093 4.48994701 0.44289617 4.47743844 4.52498125 7.74410832 0.09477783 15.02874968 1.62674913 7.15271424 4.43644187 6.51680228 1.40303775 4.40080790 1.68853300 2.01909903 15.03312478 1.14288118 0.43382273 15.76209994 7.76826187 7.15206135 4.40409195 1.09604916 1.40940915 4.44884765 7.09112190 7.23409024 15.72966113 5.66558580 3.93747489 15.04202644 1.64415464 3.32213570 4.42557262 6.51312000 5.23711097 4.40924279 1.68747040 5.84410152 15.04227792 1.13486313 3.31999003 4.40582401 1.09717515 5.23880567 4.44226284 7.09234164 3.32802180 19.05282074 7.09270696 3.61947555 17.41373997 6.70913125 6.11020175 17.20467421 7.78846631 2.39003399 17.16949638 4.16080537 4.17219365 17.26163562 9.43837857 0.97566873 16.94302316 6.20199765 3.30838748 19.99899414 7.20706021 4.48206435 17.81094799 5.62367258 -------------------------------------------------------------------------------------------------------- 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 810241. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9226. 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 2372 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2095668E+04 (-0.1161191E+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 = 23440.89193753 -Hartree energ DENC = -37616.49470995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50377303 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02192495 eigenvalues EBANDS = -539.29827301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.66815553 eV energy without entropy = 2095.69008048 energy(sigma->0) = 2095.67546385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2237924E+04 (-0.2151814E+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 = 23440.89193753 -Hartree energ DENC = -37616.49470995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50377303 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00478533 eigenvalues EBANDS = -2777.24849054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.25535171 eV energy without entropy = -142.26013705 energy(sigma->0) = -142.25694682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3202870E+03 (-0.3171605E+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 = 23440.89193753 -Hartree energ DENC = -37616.49470995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50377303 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00325941 eigenvalues EBANDS = -3097.53391528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.54230238 eV energy without entropy = -462.54556179 energy(sigma->0) = -462.54338885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1215456E+02 (-0.1209384E+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 = 23440.89193753 -Hartree energ DENC = -37616.49470995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50377303 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00345805 eigenvalues EBANDS = -3109.68867502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.69686348 eV energy without entropy = -474.70032153 energy(sigma->0) = -474.69801617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4658724E+00 (-0.4653736E+00) number of electron 326.0000024 magnetization augmentation part 11.8360021 magnetization Broyden mixing: rms(total) = 0.42109E+01 rms(broyden)= 0.42067E+01 rms(prec ) = 0.43653E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -37616.49470995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50377303 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00346048 eigenvalues EBANDS = -3110.15454984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.16273587 eV energy without entropy = -475.16619635 energy(sigma->0) = -475.16388936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2934303E+02 (-0.1258183E+02) number of electron 326.0000020 magnetization augmentation part 9.4959736 magnetization Broyden mixing: rms(total) = 0.24807E+01 rms(broyden)= 0.24798E+01 rms(prec ) = 0.25074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 1.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38008.76658834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.36937461 PAW double counting = 19887.21723981 -19217.77499708 entropy T*S EENTRO = 0.00387110 eigenvalues EBANDS = -2707.64241451 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81970267 eV energy without entropy = -445.82357377 energy(sigma->0) = -445.82099304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1709869E+00 (-0.1607022E+01) number of electron 326.0000020 magnetization augmentation part 8.9322468 magnetization Broyden mixing: rms(total) = 0.10487E+01 rms(broyden)= 0.10485E+01 rms(prec ) = 0.10738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 1.1949 1.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38077.07011245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23003338 PAW double counting = 28231.80390671 -27562.41078569 entropy T*S EENTRO = 0.00330184 eigenvalues EBANDS = -2645.32084510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99068957 eV energy without entropy = -445.99399142 energy(sigma->0) = -445.99179019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.5047282E+00 (-0.1854204E+00) number of electron 326.0000021 magnetization augmentation part 9.1608673 magnetization Broyden mixing: rms(total) = 0.45099E+00 rms(broyden)= 0.45094E+00 rms(prec ) = 0.46453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 1.0377 1.0377 2.3485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38091.11643498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.09533656 PAW double counting = 31514.45486570 -30844.81080284 entropy T*S EENTRO = 0.00317139 eigenvalues EBANDS = -2632.88590897 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48596141 eV energy without entropy = -445.48913280 energy(sigma->0) = -445.48701854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.5373615E-01 (-0.5286870E-01) number of electron 326.0000021 magnetization augmentation part 9.2162846 magnetization Broyden mixing: rms(total) = 0.85114E-01 rms(broyden)= 0.85085E-01 rms(prec ) = 0.90409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 2.5003 1.0904 1.0904 1.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38138.79364408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29095534 PAW double counting = 34604.28243779 -33934.86630873 entropy T*S EENTRO = 0.00319622 eigenvalues EBANDS = -2589.12267353 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43222526 eV energy without entropy = -445.43542148 energy(sigma->0) = -445.43329067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8530223E-02 (-0.1303456E-01) number of electron 326.0000021 magnetization augmentation part 9.1737887 magnetization Broyden mixing: rms(total) = 0.51213E-01 rms(broyden)= 0.51172E-01 rms(prec ) = 0.54806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4449 2.4027 1.6844 0.9938 1.0719 1.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38149.52889326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02237889 PAW double counting = 34974.27454377 -34304.81500986 entropy T*S EENTRO = 0.00318856 eigenvalues EBANDS = -2579.17077532 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44075549 eV energy without entropy = -445.44394405 energy(sigma->0) = -445.44181834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4276816E-02 (-0.2224216E-02) number of electron 326.0000021 magnetization augmentation part 9.1872414 magnetization Broyden mixing: rms(total) = 0.19750E-01 rms(broyden)= 0.19734E-01 rms(prec ) = 0.23332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 2.5290 1.8960 1.0248 1.0248 1.0432 1.0432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38148.70515628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89748366 PAW double counting = 34825.72066550 -34156.14515972 entropy T*S EENTRO = 0.00317547 eigenvalues EBANDS = -2579.98985268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44503230 eV energy without entropy = -445.44820777 energy(sigma->0) = -445.44609079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2384266E-02 (-0.5570694E-03) number of electron 326.0000020 magnetization augmentation part 9.1897029 magnetization Broyden mixing: rms(total) = 0.11743E-01 rms(broyden)= 0.11740E-01 rms(prec ) = 0.14946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 2.8321 2.4365 0.9405 1.1153 1.1153 1.0530 1.0530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38151.45768081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06182281 PAW double counting = 34828.01491657 -34158.44108006 entropy T*S EENTRO = 0.00317452 eigenvalues EBANDS = -2577.40238135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44741657 eV energy without entropy = -445.45059109 energy(sigma->0) = -445.44847474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2729046E-02 (-0.3932752E-03) number of electron 326.0000021 magnetization augmentation part 9.1835410 magnetization Broyden mixing: rms(total) = 0.74359E-02 rms(broyden)= 0.74281E-02 rms(prec ) = 0.95559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.6898 2.3409 1.0130 1.0130 1.0663 1.0663 1.0009 1.0009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.69745214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17121833 PAW double counting = 34808.82391883 -34139.24095203 entropy T*S EENTRO = 0.00317064 eigenvalues EBANDS = -2575.28386098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45014561 eV energy without entropy = -445.45331625 energy(sigma->0) = -445.45120249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.6867082E-03 (-0.7397422E-04) number of electron 326.0000020 magnetization augmentation part 9.1868319 magnetization Broyden mixing: rms(total) = 0.52778E-02 rms(broyden)= 0.52752E-02 rms(prec ) = 0.75892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.7822 2.2133 1.5191 0.9978 0.9978 1.1060 1.1060 0.9794 0.7239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.46520787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15630947 PAW double counting = 34801.09854461 -34131.51651274 entropy T*S EENTRO = 0.00317082 eigenvalues EBANDS = -2575.50094835 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45083232 eV energy without entropy = -445.45400314 energy(sigma->0) = -445.45188926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1665498E-02 (-0.5042828E-04) number of electron 326.0000020 magnetization augmentation part 9.1868492 magnetization Broyden mixing: rms(total) = 0.31815E-02 rms(broyden)= 0.31786E-02 rms(prec ) = 0.51893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 3.3442 2.4117 2.2113 0.9816 0.9816 1.0626 1.0626 1.1419 0.8483 0.7705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.99100635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18408207 PAW double counting = 34796.38597572 -34126.81412662 entropy T*S EENTRO = 0.00317089 eigenvalues EBANDS = -2574.99440527 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45249782 eV energy without entropy = -445.45566871 energy(sigma->0) = -445.45355478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2642025E-02 (-0.4483128E-04) number of electron 326.0000020 magnetization augmentation part 9.1873450 magnetization Broyden mixing: rms(total) = 0.32125E-02 rms(broyden)= 0.32111E-02 rms(prec ) = 0.39134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 3.8090 2.5806 2.3362 0.9626 0.9626 1.0483 1.0483 1.1041 1.1041 0.8834 0.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38154.31804614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19335686 PAW double counting = 34783.53933872 -34113.96767276 entropy T*S EENTRO = 0.00316966 eigenvalues EBANDS = -2574.67909792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45513984 eV energy without entropy = -445.45830950 energy(sigma->0) = -445.45619640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1066566E-02 (-0.2904465E-04) number of electron 326.0000020 magnetization augmentation part 9.1887883 magnetization Broyden mixing: rms(total) = 0.22017E-02 rms(broyden)= 0.21999E-02 rms(prec ) = 0.26130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 3.9908 2.5423 2.4554 1.0846 1.0846 1.0763 1.0763 1.0410 1.0410 0.9934 0.7916 0.7916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38154.22711989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19072918 PAW double counting = 34786.00253405 -34116.42955782 entropy T*S EENTRO = 0.00316963 eigenvalues EBANDS = -2574.76977330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45620641 eV energy without entropy = -445.45937604 energy(sigma->0) = -445.45726295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5195807E-03 (-0.1694747E-04) number of electron 326.0000020 magnetization augmentation part 9.1885435 magnetization Broyden mixing: rms(total) = 0.20070E-02 rms(broyden)= 0.20049E-02 rms(prec ) = 0.22587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 4.8762 2.7104 2.3065 1.6447 1.0111 1.0111 1.0055 1.0055 1.1040 1.1040 1.0820 0.8411 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38154.13214254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19284625 PAW double counting = 34795.03202712 -34125.45961814 entropy T*S EENTRO = 0.00316966 eigenvalues EBANDS = -2574.86682007 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45672599 eV energy without entropy = -445.45989565 energy(sigma->0) = -445.45778254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.3417185E-03 (-0.4436347E-05) number of electron 326.0000020 magnetization augmentation part 9.1882061 magnetization Broyden mixing: rms(total) = 0.16851E-02 rms(broyden)= 0.16848E-02 rms(prec ) = 0.18352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7041 6.3515 3.0477 2.4282 2.2742 1.0496 1.0496 0.9370 0.9370 0.9930 0.9930 1.0034 1.0034 0.8951 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.99733643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19076326 PAW double counting = 34798.79491154 -34129.22224852 entropy T*S EENTRO = 0.00316975 eigenvalues EBANDS = -2575.00013906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45706771 eV energy without entropy = -445.46023746 energy(sigma->0) = -445.45812429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.1559854E-03 (-0.3864513E-05) number of electron 326.0000020 magnetization augmentation part 9.1881588 magnetization Broyden mixing: rms(total) = 0.82529E-03 rms(broyden)= 0.82483E-03 rms(prec ) = 0.90800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6733 6.5587 3.0733 2.4338 2.2842 1.0813 1.0813 0.9508 0.9508 1.0139 1.0139 1.0670 1.0670 0.8969 0.8969 0.7299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.83646346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18833688 PAW double counting = 34800.82903780 -34131.25608526 entropy T*S EENTRO = 0.00316993 eigenvalues EBANDS = -2575.15903133 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45722370 eV energy without entropy = -445.46039363 energy(sigma->0) = -445.45828034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.4352819E-04 (-0.1475876E-05) number of electron 326.0000020 magnetization augmentation part 9.1879667 magnetization Broyden mixing: rms(total) = 0.41557E-03 rms(broyden)= 0.41504E-03 rms(prec ) = 0.49015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6575 6.7174 3.0984 2.3634 2.3634 1.1161 1.1161 1.1929 1.1929 1.0376 1.0376 0.9419 0.9419 0.9033 0.9033 0.7966 0.7966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.76304602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18776225 PAW double counting = 34799.44256600 -34129.86960318 entropy T*S EENTRO = 0.00316995 eigenvalues EBANDS = -2575.23192796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45726722 eV energy without entropy = -445.46043717 energy(sigma->0) = -445.45832387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3509200E-04 (-0.4595633E-06) number of electron 326.0000020 magnetization augmentation part 9.1880530 magnetization Broyden mixing: rms(total) = 0.30916E-03 rms(broyden)= 0.30902E-03 rms(prec ) = 0.37194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7104 7.2914 3.1952 2.4688 2.4163 1.9504 1.0871 1.0871 0.9600 0.9600 1.0495 1.0495 1.0453 1.0453 0.9244 0.9244 0.8482 0.7745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.68105167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18647439 PAW double counting = 34797.83723641 -34128.26378332 entropy T*S EENTRO = 0.00316992 eigenvalues EBANDS = -2575.31315978 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45730232 eV energy without entropy = -445.46047224 energy(sigma->0) = -445.45835896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3832960E-04 (-0.2820797E-06) number of electron 326.0000020 magnetization augmentation part 9.1880545 magnetization Broyden mixing: rms(total) = 0.28276E-03 rms(broyden)= 0.28269E-03 rms(prec ) = 0.31501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7458 7.4785 3.6359 2.6822 2.3222 2.3222 1.1113 1.1113 1.1773 1.1773 0.9545 0.9545 1.0091 1.0091 0.9829 0.9375 0.9375 0.8104 0.8104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.58980152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18665092 PAW double counting = 34796.76578595 -34127.19259944 entropy T*S EENTRO = 0.00316990 eigenvalues EBANDS = -2575.40435820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45734065 eV energy without entropy = -445.46051054 energy(sigma->0) = -445.45839728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1764127E-04 (-0.2357399E-06) number of electron 326.0000020 magnetization augmentation part 9.1880022 magnetization Broyden mixing: rms(total) = 0.14278E-03 rms(broyden)= 0.14266E-03 rms(prec ) = 0.16151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7116 7.6020 3.8168 2.7686 2.3243 2.3243 1.0966 1.0966 1.1998 1.1998 0.9441 0.9441 1.0323 1.0323 0.9249 0.9249 0.9580 0.8294 0.7503 0.7503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.53055427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18662648 PAW double counting = 34796.77795443 -34127.20519682 entropy T*S EENTRO = 0.00316986 eigenvalues EBANDS = -2575.46316969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45735829 eV energy without entropy = -445.46052815 energy(sigma->0) = -445.45841491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.6631351E-05 (-0.1616760E-06) number of electron 326.0000020 magnetization augmentation part 9.1880022 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23440.89193753 -Hartree energ DENC = -38153.50127780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18631482 PAW double counting = 34796.77066273 -34127.19773124 entropy T*S EENTRO = 0.00316985 eigenvalues EBANDS = -2575.49231502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45736492 eV energy without entropy = -445.46053477 energy(sigma->0) = -445.45842154 -------------------------------------------------------------------------------------------------------- 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 -89.2809 2 -89.3175 3 -89.2775 4 -89.2919 5 -89.6422 6 -89.5982 7 -89.1949 8 -89.6403 9 -89.1983 10 -89.6341 11 -91.5849 12 -89.2464 13 -89.2993 14 -89.2664 15 -89.3741 16 -89.5414 17 -89.5815 18 -89.3150 19 -89.6285 20 -89.3581 21 -89.6416 22 -89.2766 23 -89.3465 24 -89.2811 25 -89.2903 26 -89.8265 27 -89.5860 28 -89.1532 29 -89.6466 30 -89.1986 31 -89.6346 32 -89.2563 33 -89.2995 34 -89.2569 35 -89.3510 36 -89.4784 37 -89.7964 38 -89.3698 39 -89.6283 40 -89.3679 41 -89.6390 42 -91.4246 43 -77.0026 44 -76.4512 45 -76.4509 46 -76.4498 47 -76.3720 48 -76.3048 49 -76.4502 50 -76.4546 51 -76.4665 52 -76.4327 53 -76.4421 54 -76.4483 55 -76.4345 56 -76.9220 57 -76.4507 58 -76.4449 59 -39.6467 60 -39.7561 61 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2.00000 86 -5.8845 2.00000 87 -5.8452 2.00000 88 -5.7646 2.00000 89 -5.7210 2.00000 90 -5.6240 2.00000 91 -5.4344 2.00000 92 -5.3479 2.00000 93 -5.3150 2.00000 94 -5.2060 2.00000 95 -5.1919 2.00000 96 -5.1418 2.00000 97 -5.0665 2.00000 98 -5.0422 2.00000 99 -4.9153 2.00000 100 -4.8073 2.00000 101 -4.7500 2.00000 102 -4.7097 2.00000 103 -4.5855 2.00000 104 -4.5390 2.00000 105 -4.4781 2.00000 106 -4.4707 2.00000 107 -4.4381 2.00000 108 -4.3592 2.00000 109 -4.3049 2.00000 110 -4.2384 2.00000 111 -4.1956 2.00000 112 -4.1766 2.00000 113 -4.1411 2.00000 114 -4.1304 2.00000 115 -4.1118 2.00000 116 -4.0539 2.00000 117 -4.0237 2.00000 118 -3.9563 2.00000 119 -3.9422 2.00000 120 -3.8553 2.00000 121 -3.8227 2.00000 122 -3.7025 2.00000 123 -3.6426 2.00000 124 -3.5753 2.00000 125 -3.5612 2.00000 126 -3.3760 2.00000 127 -3.2875 2.00000 128 -3.2261 2.00000 129 -3.2228 2.00000 130 -3.2164 2.00000 131 -3.1933 2.00000 132 -3.1863 2.00000 133 -3.0980 2.00000 134 -3.0564 2.00000 135 -3.0184 2.00000 136 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-.153E+02 -.245E-03 -.922E-03 0.419E-03 0.400E+02 -.845E+03 -.606E+02 -.411E+02 0.896E+03 0.668E+02 0.104E+01 -.509E+02 -.615E+01 0.828E-04 -.664E-03 -.542E-04 -.236E+03 -.844E+03 0.316E+03 0.265E+03 0.860E+03 -.348E+03 -.272E+02 -.161E+02 0.318E+02 0.274E-03 -.110E-02 -.168E-03 ----------------------------------------------------------------------------------------------- -.636E+02 0.349E+02 0.273E+02 -.568E-13 0.125E-11 0.000E+00 0.637E+02 -.348E+02 -.273E+02 0.743E-03 -.419E-02 0.494E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50592 7.78985 0.68509 0.007329 0.005579 0.005734 6.51047 9.75531 4.81142 0.013246 0.001543 0.021014 0.75809 7.78358 2.08374 0.005687 0.018545 0.001275 0.75799 9.71211 3.44703 0.009263 0.010963 -0.005356 6.56431 13.70065 4.72964 0.019418 0.028345 0.097361 0.79200 13.61544 3.33259 -0.057807 0.005934 -0.094524 6.50340 11.62119 0.71911 0.029451 0.011540 -0.026818 6.47782 5.81728 4.78921 -0.000726 -0.010652 0.021477 0.76352 11.61462 2.07640 0.005233 0.001150 0.036762 0.72917 5.79821 3.40377 -0.001446 -0.008521 -0.017011 2.44940 16.61936 5.64880 -0.097229 0.017606 0.039325 6.50887 7.79882 6.12598 0.000764 0.011200 0.002593 6.50851 9.73048 10.17218 0.009766 -0.002360 0.003571 0.76006 7.82056 7.51759 0.005914 0.033672 0.002618 0.76603 9.80538 8.81664 0.008581 0.033876 -0.043686 6.51501 13.60896 10.27680 -0.040959 0.083772 0.047466 0.77464 13.71746 8.94555 0.153060 0.456432 -0.108247 6.52039 11.75193 6.09575 0.000818 -0.034535 0.044934 6.47799 5.79808 10.21284 -0.001643 -0.010113 0.019914 0.76430 11.80592 7.49524 0.005292 -0.042556 -0.030597 0.73179 5.82369 8.83433 -0.000070 -0.003518 -0.021197 2.67506 7.78976 0.68625 -0.001427 0.009581 0.000865 2.67726 9.75617 4.80407 -0.016303 0.041223 0.039158 4.59079 7.79235 2.08390 -0.001324 0.011493 0.004698 4.59797 9.71647 3.45357 -0.006835 0.037592 -0.017072 2.71672 13.65380 4.67220 -0.028492 -0.079129 0.033946 4.65064 13.65915 3.36228 0.072597 -0.025713 -0.137811 2.69667 11.61888 0.73950 -0.000096 -0.044811 0.017330 2.64523 5.81173 4.78713 -0.000228 0.002155 0.020449 4.60851 11.64141 2.11417 0.017361 -0.017279 -0.028598 4.56207 5.80701 3.40437 -0.001272 -0.018413 -0.014319 2.67280 7.79585 6.12356 0.002443 0.040587 -0.009665 2.68400 9.73484 10.17964 -0.009532 -0.009424 0.007550 4.59031 7.80820 7.51094 -0.001054 0.010353 -0.001390 4.59510 9.78433 8.80968 -0.012492 -0.005235 -0.008427 2.67194 13.59033 10.30536 0.117183 0.002286 0.102464 4.57886 13.65774 8.94097 0.004162 -0.070956 0.019604 2.68355 11.75483 6.10586 -0.018793 -0.074150 0.033051 2.64722 5.79767 10.21457 0.000073 -0.009682 0.019328 4.60478 11.76666 7.48780 -0.018136 -0.015635 -0.019097 4.56199 5.81579 8.83249 -0.000962 -0.007875 -0.024531 4.62806 16.68075 8.03165 -0.119799 0.414976 -0.169454 2.73736 15.05269 5.61246 -0.113554 -0.433020 0.036833 0.85632 14.94268 2.28708 -0.007057 -0.010669 0.064768 2.56262 4.50731 5.85969 0.008980 0.025133 -0.013520 0.64428 4.48565 2.34115 0.008036 0.014511 0.014620 2.79172 14.92183 0.50301 -0.014848 -0.038551 -0.034422 1.05679 15.27296 8.35269 -0.260618 -0.256032 -0.281470 2.56117 4.48917 0.44442 0.008061 0.014090 -0.011879 0.64692 4.53744 7.74065 0.009166 0.012951 0.015181 6.57537 15.01647 5.77626 0.010938 -0.060079 -0.049716 4.70421 14.97406 2.30383 -0.009128 -0.026715 0.051168 6.39238 4.51461 5.86352 0.008473 0.012460 -0.014277 4.47876 4.49563 2.34036 0.007092 0.012222 0.012380 6.60417 14.94277 0.47666 -0.035621 -0.001386 -0.016346 4.55293 15.08933 8.05896 -0.067611 -0.275726 -0.073970 6.39375 4.48995 0.44290 0.006360 0.012304 -0.012188 4.47744 4.52498 7.74411 0.009687 0.013050 0.015032 0.09478 15.02875 1.62675 -0.009021 -0.025286 0.010790 7.15271 4.43644 6.51680 -0.002515 0.007700 -0.002021 1.40304 4.40081 1.68853 -0.002023 0.007778 0.001261 2.01910 15.03312 1.14288 0.005320 0.016149 0.012171 0.43382 15.76210 7.76826 0.097047 -0.375818 0.436534 7.15206 4.40409 1.09605 -0.001381 0.007603 -0.002183 1.40941 4.44885 7.09112 -0.002524 0.008370 0.002545 7.23409 15.72966 5.66559 -0.157897 -0.036827 -0.128756 3.93747 15.04203 1.64415 -0.002371 -0.017355 0.020580 3.32214 4.42557 6.51312 -0.000642 0.012543 -0.002195 5.23711 4.40924 1.68747 -0.001677 0.008605 0.001055 5.84410 15.04228 1.13486 -0.004346 -0.003758 0.000511 3.31999 4.40582 1.09718 -0.001991 0.006952 -0.000450 5.23881 4.44226 7.09234 -0.001396 0.005863 0.002345 3.32802 19.05282 7.09271 -0.087487 -0.248189 0.044375 3.61948 17.41374 6.70913 -0.429570 -0.504522 0.629971 6.11020 17.20467 7.78847 -0.002255 0.017435 -0.118525 2.39003 17.16950 4.16081 0.196543 0.279905 0.126709 4.17219 17.26164 9.43838 -0.227030 0.126666 -0.218730 0.97567 16.94302 6.20200 -0.145609 0.040550 0.096591 3.30839 19.99899 7.20706 -0.061136 0.520871 0.097523 4.48206 17.81095 5.62367 1.222588 0.330373 -0.576985 ----------------------------------------------------------------------------------- total drift: 0.036400 0.019079 0.029500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4573649178 eV energy without entropy= -445.4605347704 energy(sigma->0) = -445.45842154 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.921 0.153 1.779 6 0.707 0.930 0.150 1.787 7 0.724 0.943 0.060 1.726 8 0.706 0.915 0.147 1.768 9 0.723 0.943 0.060 1.727 10 0.706 0.916 0.147 1.770 11 0.631 0.956 0.490 2.077 12 0.724 0.929 0.058 1.710 13 0.722 0.934 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.919 0.060 1.701 16 0.709 0.929 0.149 1.787 17 0.705 0.916 0.151 1.773 18 0.723 0.927 0.057 1.706 19 0.706 0.917 0.148 1.771 20 0.723 0.917 0.055 1.696 21 0.706 0.915 0.147 1.769 22 0.723 0.927 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.927 0.057 1.707 25 0.722 0.935 0.063 1.720 26 0.708 0.916 0.150 1.774 27 0.708 0.928 0.150 1.787 28 0.723 0.947 0.061 1.731 29 0.706 0.915 0.147 1.768 30 0.723 0.941 0.059 1.724 31 0.706 0.916 0.147 1.770 32 0.724 0.927 0.057 1.708 33 0.722 0.932 0.062 1.716 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.709 0.935 0.150 1.794 37 0.707 0.911 0.151 1.768 38 0.722 0.924 0.057 1.703 39 0.706 0.917 0.148 1.771 40 0.722 0.923 0.057 1.702 41 0.706 0.915 0.147 1.769 42 0.626 0.948 0.485 2.058 43 1.238 2.975 0.006 4.219 44 1.247 2.933 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.934 0.009 4.190 48 1.247 2.924 0.010 4.180 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.187 51 1.246 2.935 0.010 4.190 52 1.247 2.932 0.009 4.188 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.932 0.009 4.189 56 1.236 2.977 0.005 4.219 57 1.247 2.931 0.009 4.187 58 1.247 2.931 0.009 4.187 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 0.138 0.006 0.000 0.144 63 0.148 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.150 0.006 0.000 0.156 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 0.141 0.008 0.001 0.149 74 0.997 2.044 0.021 3.063 75 1.474 3.752 0.006 5.232 76 1.476 3.748 0.006 5.230 77 1.476 3.746 0.006 5.228 78 1.473 3.758 0.005 5.236 79 1.471 3.752 0.008 5.231 80 1.493 3.647 0.011 5.151 -------------------------------------------------- tot 61.80 110.46 4.98 177.24 total amount of memory used by VASP MPI-rank0 810241. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9226. 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): 711.911 User time (sec): 710.259 System time (sec): 1.652 Elapsed time (sec): 712.026 Maximum memory used (kb): 1566868. Average memory used (kb): N/A Minor page faults: 164802 Major page faults: 0 Voluntary context switches: 7491