vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 18:31:38 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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.850 0.385 0.444- 4 2.34 25 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 2.34 9 2.35 23 2.35 3 2.36 5 0.856 0.541 0.437- 51 1.68 27 2.36 6 2.36 18 2.38 6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.36 9 2.36 7 0.850 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- 28 2.34 4 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 2.39 11 0.317 0.655 0.521- 76 1.60 43 1.61 78 1.61 74 1.79 12 0.849 0.308 0.566- 2 2.36 34 2.36 14 2.36 8 2.39 13 0.849 0.384 0.938- 35 2.35 7 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 2.40 15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40 16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.36 7 2.37 17 0.104 0.543 0.825- 48 1.67 36 2.33 16 2.36 20 2.41 18 0.851 0.464 0.564- 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 0.467 0.692- 18 2.36 38 2.36 15 2.40 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.308 0.064- 33 2.37 24 2.37 3 2.37 39 2.39 23 0.349 0.386 0.443- 4 2.35 25 2.35 32 2.37 38 2.38 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 2.35 30 2.35 23 2.35 24 2.37 26 0.355 0.538 0.430- 43 1.70 27 2.34 6 2.34 38 2.37 27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.36 30 2.37 28 0.352 0.459 0.069- 36 2.34 9 2.34 33 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40 30 0.602 0.459 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 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.349 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34 37 0.597 0.539 0.826- 56 1.69 36 2.34 16 2.35 40 2.38 38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.601 0.464 0.690- 38 2.36 18 2.36 37 2.38 35 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.603 0.659 0.739- 77 1.58 75 1.59 56 1.62 74 1.81 43 0.357 0.593 0.519- 11 1.61 26 1.70 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.335 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 0.142 0.603 0.769- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.857 0.592 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 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.595 0.743- 42 1.62 37 1.69 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 0.052 0.620 0.721- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.941 0.621 0.520- 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 0.762 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 0.431 0.753 0.657- 79 0.99 74 0.473 0.688 0.617- 80 1.44 11 1.79 42 1.81 75 0.796 0.680 0.717- 42 1.59 76 0.312 0.680 0.385- 11 1.60 77 0.540 0.683 0.867- 42 1.58 78 0.126 0.670 0.573- 11 1.61 79 0.430 0.792 0.666- 73 0.99 80 0.600 0.700 0.523- 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) 0.849112110 0.307624340 0.063523360 0.849850600 0.385166760 0.443798840 0.099055080 0.307435500 0.192083990 0.099087550 0.383564760 0.318375600 0.856290430 0.540620440 0.436843730 0.103001580 0.537653090 0.307409840 0.849822030 0.458909390 0.066153190 0.845333960 0.229697200 0.441952800 0.099888550 0.458671830 0.191781350 0.095164720 0.228952700 0.314080650 0.316598140 0.655321050 0.520584880 0.849399170 0.307980030 0.565579090 0.849455370 0.384167960 0.938234590 0.099341510 0.308942980 0.693389670 0.100080120 0.387389580 0.813644720 0.849948020 0.537717010 0.948124660 0.103757100 0.542704570 0.825485820 0.850959170 0.463845090 0.563571270 0.845320920 0.228946650 0.942395880 0.099759640 0.466519770 0.691669440 0.095523660 0.229954740 0.815205420 0.349129690 0.307644710 0.063583410 0.349037290 0.385622040 0.443368580 0.599096770 0.307706400 0.192110700 0.599909160 0.383784310 0.318953690 0.354925520 0.537988770 0.429735860 0.607749290 0.538922440 0.309089130 0.351549840 0.458534000 0.068684730 0.345230710 0.229561650 0.441742510 0.601734400 0.459473850 0.193900330 0.595350090 0.229272730 0.314162810 0.348906020 0.308075970 0.565165480 0.350108760 0.384359110 0.939021690 0.599034760 0.308369380 0.692820300 0.599457810 0.386294400 0.813408740 0.349391310 0.536413570 0.951800430 0.597053720 0.538754730 0.825544730 0.349721330 0.464316800 0.564157060 0.345510780 0.228921800 0.942539350 0.600521450 0.464466790 0.690324280 0.595325300 0.229640820 0.814958540 0.602641960 0.658970130 0.739263470 0.357496220 0.593140790 0.518576800 0.111401390 0.590136130 0.211636560 0.334568790 0.178056550 0.540592510 0.084206170 0.177126650 0.216153340 0.364476060 0.589141870 0.046271690 0.142297310 0.602753680 0.768654120 0.334344200 0.177269250 0.040904490 0.084554770 0.179169470 0.714383070 0.857414820 0.592467670 0.533140110 0.613654160 0.591404440 0.213390400 0.834309660 0.178255670 0.540921050 0.584571980 0.177525460 0.216060390 0.861059420 0.590241060 0.044074040 0.593819560 0.595132640 0.743007250 0.834473520 0.177297770 0.040747090 0.584451170 0.178665020 0.714703290 0.012152520 0.593168140 0.150253280 0.933432910 0.175243010 0.601333180 0.183115080 0.173833490 0.155787470 0.263894990 0.593622210 0.105399300 0.052364030 0.619933160 0.720559080 0.933346120 0.173955910 0.101128670 0.183951920 0.175730960 0.654305400 0.940516940 0.621087670 0.519695700 0.513622130 0.593688230 0.152401920 0.433621640 0.174844150 0.600980970 0.683450690 0.174182540 0.155697320 0.762115670 0.594015420 0.104924360 0.433252710 0.174029320 0.101272190 0.683696070 0.175448490 0.654422540 0.431274400 0.753203450 0.656737970 0.473164060 0.687697600 0.616790300 0.796295540 0.679803240 0.716739440 0.311793070 0.679809160 0.384874140 0.539993370 0.682559380 0.867221200 0.126096700 0.669767250 0.573257160 0.430082670 0.792055680 0.666431440 0.599574890 0.700091840 0.522597420 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) 0.84911211 0.30762434 0.06352336 0.84985060 0.38516676 0.44379884 0.09905508 0.30743550 0.19208399 0.09908755 0.38356476 0.31837560 0.85629043 0.54062044 0.43684373 0.10300158 0.53765309 0.30740984 0.84982203 0.45890939 0.06615319 0.84533396 0.22969720 0.44195280 0.09988855 0.45867183 0.19178135 0.09516472 0.22895270 0.31408065 0.31659814 0.65532105 0.52058488 0.84939917 0.30798003 0.56557909 0.84945537 0.38416796 0.93823459 0.09934151 0.30894298 0.69338967 0.10008012 0.38738958 0.81364472 0.84994802 0.53771701 0.94812466 0.10375710 0.54270457 0.82548582 0.85095917 0.46384509 0.56357127 0.84532092 0.22894665 0.94239588 0.09975964 0.46651977 0.69166944 0.09552366 0.22995474 0.81520542 0.34912969 0.30764471 0.06358341 0.34903729 0.38562204 0.44336858 0.59909677 0.30770640 0.19211070 0.59990916 0.38378431 0.31895369 0.35492552 0.53798877 0.42973586 0.60774929 0.53892244 0.30908913 0.35154984 0.45853400 0.06868473 0.34523071 0.22956165 0.44174251 0.60173440 0.45947385 0.19390033 0.59535009 0.22927273 0.31416281 0.34890602 0.30807597 0.56516548 0.35010876 0.38435911 0.93902169 0.59903476 0.30836938 0.69282030 0.59945781 0.38629440 0.81340874 0.34939131 0.53641357 0.95180043 0.59705372 0.53875473 0.82554473 0.34972133 0.46431680 0.56415706 0.34551078 0.22892180 0.94253935 0.60052145 0.46446679 0.69032428 0.59532530 0.22964082 0.81495854 0.60264196 0.65897013 0.73926347 0.35749622 0.59314079 0.51857680 0.11140139 0.59013613 0.21163656 0.33456879 0.17805655 0.54059251 0.08420617 0.17712665 0.21615334 0.36447606 0.58914187 0.04627169 0.14229731 0.60275368 0.76865412 0.33434420 0.17726925 0.04090449 0.08455477 0.17916947 0.71438307 0.85741482 0.59246767 0.53314011 0.61365416 0.59140444 0.21339040 0.83430966 0.17825567 0.54092105 0.58457198 0.17752546 0.21606039 0.86105942 0.59024106 0.04407404 0.59381956 0.59513264 0.74300725 0.83447352 0.17729777 0.04074709 0.58445117 0.17866502 0.71470329 0.01215252 0.59316814 0.15025328 0.93343291 0.17524301 0.60133318 0.18311508 0.17383349 0.15578747 0.26389499 0.59362221 0.10539930 0.05236403 0.61993316 0.72055908 0.93334612 0.17395591 0.10112867 0.18395192 0.17573096 0.65430540 0.94051694 0.62108767 0.51969570 0.51362213 0.59368823 0.15240192 0.43362164 0.17484415 0.60098097 0.68345069 0.17418254 0.15569732 0.76211567 0.59401542 0.10492436 0.43325271 0.17402932 0.10127219 0.68369607 0.17544849 0.65442254 0.43127440 0.75320345 0.65673797 0.47316406 0.68769760 0.61679030 0.79629554 0.67980324 0.71673944 0.31179307 0.67980916 0.38487414 0.53999337 0.68255938 0.86722120 0.12609670 0.66976725 0.57325716 0.43008267 0.79205568 0.66643144 0.59957489 0.70009184 0.52259742 position of ions in cartesian coordinates (Angst): 6.50683101 7.79095556 0.68841917 6.51249013 9.75481040 4.80956342 0.75906898 7.78617296 2.08166414 0.75931780 9.71423782 3.45031915 6.56183919 13.69186139 4.73418908 0.78931141 13.61670969 3.33148036 6.51227120 11.62243099 0.71691932 6.47787867 5.81735723 4.78955740 0.76545595 11.61641450 2.07838435 0.72925677 5.79850187 3.40377367 2.42612321 16.59679198 5.64171370 6.50903078 7.79996384 6.12932765 6.50946145 9.72951459 10.16789219 0.76126393 7.82435170 7.51444414 0.76692397 9.81110598 8.81767938 6.51323667 13.61832854 10.27507345 0.79510103 13.74464448 8.94600446 6.52098522 11.74743352 6.10756838 6.47777874 5.79834865 10.21298917 0.76446810 11.81517300 7.49580156 0.73200736 5.82387974 8.83459309 2.67541573 7.79147145 0.68906995 2.67470766 9.76634091 4.80490058 4.59093846 7.79303383 2.08195360 4.59716388 9.71979819 3.45658407 2.71982975 13.62521119 4.65715925 4.65724358 13.64885750 3.34967926 2.69396158 11.61292379 0.74435428 2.64553745 5.81392426 4.78727843 4.61115088 11.63672662 2.10134829 4.56222727 5.80660701 3.40466405 2.67370172 7.80239363 6.12484525 2.68291844 9.73435569 10.17642220 4.59046327 7.80982459 7.50827372 4.59370514 9.78336923 8.81512200 2.67742055 13.58531736 10.31490873 4.57528236 13.64461004 8.94664288 2.67994952 11.75938014 6.11391674 2.64768366 5.79771929 10.21454400 4.60185592 11.76317882 7.48122371 4.56203731 5.81592934 8.83191759 4.61810560 16.68920931 8.01159043 2.73952928 15.02200228 5.61995161 0.85367999 14.94590566 2.29356043 2.56383409 4.50949580 5.85854158 0.64528030 4.48594496 2.34250995 2.79301650 14.92072483 0.50145834 1.09043852 15.26546025 8.33010455 2.56211304 4.48955648 0.44329259 0.64795166 4.53768183 7.74195507 6.57045551 15.00495470 5.77777799 4.70249319 14.97802713 2.31256725 6.39339836 4.51453875 5.86210206 4.47963354 4.49604531 2.34150262 6.59838444 14.94856313 0.47764183 4.55049867 15.07244827 8.05216275 6.39465403 4.49027878 0.44158681 4.47870776 4.52490603 7.74542538 0.09312598 15.02269495 1.62833386 7.15298973 4.43823952 6.51680402 1.40322917 4.40254173 1.68830932 2.02225370 15.03419481 1.14223962 0.40127080 15.70055120 7.80888610 7.15232465 4.40564217 1.09595769 1.40964196 4.45059744 7.09087774 7.20727536 15.72979055 5.63207742 3.93593774 15.03586685 1.65161923 3.32288599 4.42813791 6.51298703 5.23735098 4.41138184 1.68733234 5.84016859 15.04415333 1.13709257 3.32005884 4.40750136 1.09751305 5.23923135 4.44344355 7.09214722 3.30489885 19.07578122 7.11724013 3.62590351 17.41676696 6.68431685 6.10209235 17.21683282 7.76749166 2.38930147 17.21698275 4.17098112 4.13802319 17.28663537 9.39830162 0.96629162 16.96265933 6.21253689 3.29576651 20.05976056 7.22229079 4.59460234 17.73066596 5.66352412 -------------------------------------------------------------------------------------------------------- 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 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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 2364 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) : 0.2100192E+04 (-0.1160275E+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 = 23404.30293205 -Hartree energ DENC = -37583.11014808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33419757 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03228479 eigenvalues EBANDS = -531.39023980 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.19180984 eV energy without entropy = 2100.22409463 energy(sigma->0) = 2100.20257143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239463E+04 (-0.2152211E+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 = 23404.30293205 -Hartree energ DENC = -37583.11014808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33419757 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00671881 eigenvalues EBANDS = -2770.89196271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.27090947 eV energy without entropy = -139.27762828 energy(sigma->0) = -139.27314908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3232007E+03 (-0.3200391E+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 = 23404.30293205 -Hartree energ DENC = -37583.11014808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33419757 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00340070 eigenvalues EBANDS = -3094.08936158 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.47162645 eV energy without entropy = -462.47502715 energy(sigma->0) = -462.47276002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1225273E+02 (-0.1219986E+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 = 23404.30293205 -Hartree energ DENC = -37583.11014808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33419757 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00360204 eigenvalues EBANDS = -3106.34229285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.72435638 eV energy without entropy = -474.72795842 energy(sigma->0) = -474.72555706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4596308E+00 (-0.4590765E+00) number of electron 325.9999951 magnetization augmentation part 11.8177146 magnetization Broyden mixing: rms(total) = 0.41983E+01 rms(broyden)= 0.41942E+01 rms(prec ) = 0.43530E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -37583.11014808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.33419757 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00361117 eigenvalues EBANDS = -3106.80193280 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.18398720 eV energy without entropy = -475.18759837 energy(sigma->0) = -475.18519093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2926640E+02 (-0.1258069E+02) number of electron 325.9999947 magnetization augmentation part 9.4710011 magnetization Broyden mixing: rms(total) = 0.24753E+01 rms(broyden)= 0.24743E+01 rms(prec ) = 0.25020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0682 1.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -37974.01642397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18074022 PAW double counting = 19862.57418176 -19193.10075056 entropy T*S EENTRO = 0.00419587 eigenvalues EBANDS = -2705.74433229 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91758272 eV energy without entropy = -445.92177859 energy(sigma->0) = -445.91898134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1694357E+00 (-0.1600529E+01) number of electron 325.9999947 magnetization augmentation part 8.9127167 magnetization Broyden mixing: rms(total) = 0.10488E+01 rms(broyden)= 0.10486E+01 rms(prec ) = 0.10740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 1.1967 1.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38040.98851047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99504054 PAW double counting = 28152.34372826 -27482.87869369 entropy T*S EENTRO = 0.00344636 eigenvalues EBANDS = -2644.74683563 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08701837 eV energy without entropy = -446.09046473 energy(sigma->0) = -446.08816716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.5061737E+00 (-0.1867191E+00) number of electron 325.9999949 magnetization augmentation part 9.1411903 magnetization Broyden mixing: rms(total) = 0.44805E+00 rms(broyden)= 0.44800E+00 rms(prec ) = 0.46166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 1.0399 1.0399 2.3465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38054.38632807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.86736411 PAW double counting = 31452.31145360 -30782.58935262 entropy T*S EENTRO = 0.00326583 eigenvalues EBANDS = -2632.97205375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58084465 eV energy without entropy = -445.58411048 energy(sigma->0) = -445.58193326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.5415686E-01 (-0.5257750E-01) number of electron 325.9999949 magnetization augmentation part 9.1962275 magnetization Broyden mixing: rms(total) = 0.84297E-01 rms(broyden)= 0.84268E-01 rms(prec ) = 0.89710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 2.5104 1.0938 1.0938 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38101.17370578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05674261 PAW double counting = 34487.69591584 -33818.19997970 entropy T*S EENTRO = 0.00329668 eigenvalues EBANDS = -2590.09376369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52668779 eV energy without entropy = -445.52998447 energy(sigma->0) = -445.52778668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.9106864E-02 (-0.1303985E-01) number of electron 325.9999948 magnetization augmentation part 9.1514065 magnetization Broyden mixing: rms(total) = 0.50695E-01 rms(broyden)= 0.50652E-01 rms(prec ) = 0.54438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 2.4039 1.7320 0.9841 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38111.75387418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80680539 PAW double counting = 34877.57132503 -34208.02778531 entropy T*S EENTRO = 0.00328627 eigenvalues EBANDS = -2580.32035811 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53579465 eV energy without entropy = -445.53908092 energy(sigma->0) = -445.53689008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.3943870E-02 (-0.1983429E-02) number of electron 325.9999949 magnetization augmentation part 9.1667719 magnetization Broyden mixing: rms(total) = 0.18475E-01 rms(broyden)= 0.18459E-01 rms(prec ) = 0.22390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 2.5428 1.9288 1.1663 0.9612 1.0518 1.0518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38110.27461651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66066478 PAW double counting = 34724.08198596 -34054.41678384 entropy T*S EENTRO = 0.00326923 eigenvalues EBANDS = -2581.77906440 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53973853 eV energy without entropy = -445.54300776 energy(sigma->0) = -445.54082827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2680835E-02 (-0.6184650E-03) number of electron 325.9999949 magnetization augmentation part 9.1698243 magnetization Broyden mixing: rms(total) = 0.11214E-01 rms(broyden)= 0.11209E-01 rms(prec ) = 0.14606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4877 2.7753 2.4081 0.9251 1.1035 1.1035 1.0492 1.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38112.78245724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82723687 PAW double counting = 34724.17768226 -34054.51548924 entropy T*S EENTRO = 0.00326772 eigenvalues EBANDS = -2579.43746599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54241936 eV energy without entropy = -445.54568708 energy(sigma->0) = -445.54350860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2384938E-02 (-0.2800962E-03) number of electron 325.9999949 magnetization augmentation part 9.1645102 magnetization Broyden mixing: rms(total) = 0.63328E-02 rms(broyden)= 0.63260E-02 rms(prec ) = 0.89701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 2.6853 2.2871 1.1245 1.0113 1.0876 1.0876 1.0143 1.0143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38114.40034355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92223432 PAW double counting = 34712.31719847 -34042.64567802 entropy T*S EENTRO = 0.00326304 eigenvalues EBANDS = -2577.92628483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54480430 eV energy without entropy = -445.54806734 energy(sigma->0) = -445.54589198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1030652E-02 (-0.5125957E-04) number of electron 325.9999949 magnetization augmentation part 9.1666049 magnetization Broyden mixing: rms(total) = 0.47271E-02 rms(broyden)= 0.47253E-02 rms(prec ) = 0.73260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 2.8299 2.0000 2.0000 1.0209 1.0209 1.1175 1.1175 0.9777 0.7848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38114.27177947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91833605 PAW double counting = 34704.91387315 -34035.24579167 entropy T*S EENTRO = 0.00326308 eigenvalues EBANDS = -2578.04854235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54583495 eV energy without entropy = -445.54909803 energy(sigma->0) = -445.54692264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2394583E-02 (-0.5361590E-04) number of electron 325.9999949 magnetization augmentation part 9.1658640 magnetization Broyden mixing: rms(total) = 0.30988E-02 rms(broyden)= 0.30964E-02 rms(prec ) = 0.48469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 3.4656 2.4399 2.2598 1.0146 1.0146 1.0639 1.0639 1.1391 0.9022 0.7329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38114.71286473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95498348 PAW double counting = 34696.70680681 -34027.05207023 entropy T*S EENTRO = 0.00326267 eigenvalues EBANDS = -2577.63315379 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54822953 eV energy without entropy = -445.55149220 energy(sigma->0) = -445.54931709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2096262E-02 (-0.4136440E-04) number of electron 325.9999949 magnetization augmentation part 9.1669535 magnetization Broyden mixing: rms(total) = 0.27560E-02 rms(broyden)= 0.27545E-02 rms(prec ) = 0.34919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 3.9268 2.5863 2.3245 1.0288 1.0288 1.0600 1.0600 1.0827 1.0423 1.0423 0.7907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38114.55698481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95285752 PAW double counting = 34684.18272507 -34014.52682348 entropy T*S EENTRO = 0.00326122 eigenvalues EBANDS = -2577.79016757 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55032580 eV energy without entropy = -445.55358702 energy(sigma->0) = -445.55141287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1071771E-02 (-0.3022121E-04) number of electron 325.9999949 magnetization augmentation part 9.1685747 magnetization Broyden mixing: rms(total) = 0.20577E-02 rms(broyden)= 0.20557E-02 rms(prec ) = 0.24452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5782 4.4523 2.6379 2.2464 1.3330 1.3330 1.0107 1.0107 1.1424 0.9622 0.8915 0.9589 0.9589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38114.22168206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94611667 PAW double counting = 34689.70391656 -34020.04415369 entropy T*S EENTRO = 0.00326124 eigenvalues EBANDS = -2578.12366256 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55139757 eV energy without entropy = -445.55465881 energy(sigma->0) = -445.55248465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5087344E-03 (-0.1095527E-04) number of electron 325.9999949 magnetization augmentation part 9.1679978 magnetization Broyden mixing: rms(total) = 0.18281E-02 rms(broyden)= 0.18267E-02 rms(prec ) = 0.20468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6737 5.4863 2.8507 2.4212 2.0697 1.0181 1.0181 1.0088 1.0088 1.0243 1.0243 1.0542 0.8867 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38114.02337380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94726824 PAW double counting = 34697.96973403 -34028.31060570 entropy T*S EENTRO = 0.00326122 eigenvalues EBANDS = -2578.32299655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55190630 eV energy without entropy = -445.55516752 energy(sigma->0) = -445.55299338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.2611042E-03 (-0.5476648E-05) number of electron 325.9999949 magnetization augmentation part 9.1679009 magnetization Broyden mixing: rms(total) = 0.10985E-02 rms(broyden)= 0.10979E-02 rms(prec ) = 0.12262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6712 6.0075 2.9325 2.3396 2.3396 1.0524 1.0524 0.9488 0.9488 0.9779 0.9779 0.9963 0.9963 0.9518 0.8758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38113.77559178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94365600 PAW double counting = 34701.88787134 -34032.22937549 entropy T*S EENTRO = 0.00326156 eigenvalues EBANDS = -2578.56679530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55216741 eV energy without entropy = -445.55542897 energy(sigma->0) = -445.55325459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.7037089E-04 (-0.3478815E-05) number of electron 325.9999949 magnetization augmentation part 9.1676591 magnetization Broyden mixing: rms(total) = 0.75275E-03 rms(broyden)= 0.75189E-03 rms(prec ) = 0.84847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6630 6.3531 3.0425 2.3566 2.3566 1.0006 1.0006 1.0429 1.0429 1.0842 1.0842 0.9995 0.9995 0.9092 0.9092 0.7630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38113.67324627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94259261 PAW double counting = 34701.75307118 -34032.09414245 entropy T*S EENTRO = 0.00326166 eigenvalues EBANDS = -2578.66858076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55223778 eV energy without entropy = -445.55549944 energy(sigma->0) = -445.55332500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5249046E-04 (-0.8400544E-06) number of electron 325.9999949 magnetization augmentation part 9.1676556 magnetization Broyden mixing: rms(total) = 0.46588E-03 rms(broyden)= 0.46570E-03 rms(prec ) = 0.54557E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6923 7.0070 2.9925 2.4116 2.4116 1.0061 1.0061 1.3246 1.3246 0.9206 0.9206 1.0409 1.0409 1.0638 0.8217 0.8917 0.8917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38113.57572006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94182163 PAW double counting = 34701.49112855 -34031.83145258 entropy T*S EENTRO = 0.00326166 eigenvalues EBANDS = -2578.76613573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55229027 eV energy without entropy = -445.55555192 energy(sigma->0) = -445.55337749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.4464193E-04 (-0.4972110E-06) number of electron 325.9999949 magnetization augmentation part 9.1675451 magnetization Broyden mixing: rms(total) = 0.38485E-03 rms(broyden)= 0.38467E-03 rms(prec ) = 0.43917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7090 7.2784 3.2692 2.4688 2.1565 1.8728 0.9986 0.9986 1.0330 1.0330 1.0707 1.0707 1.1035 1.1035 0.9423 0.9423 0.9126 0.7986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38113.48912013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94237256 PAW double counting = 34700.72299816 -34031.06338937 entropy T*S EENTRO = 0.00326162 eigenvalues EBANDS = -2578.85326400 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55233491 eV energy without entropy = -445.55559653 energy(sigma->0) = -445.55342212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.2866224E-04 (-0.2098248E-06) number of electron 325.9999949 magnetization augmentation part 9.1675166 magnetization Broyden mixing: rms(total) = 0.21085E-03 rms(broyden)= 0.21077E-03 rms(prec ) = 0.25034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7387 7.6278 3.5355 2.6351 2.1355 2.1355 1.0307 1.0307 1.2792 1.1583 1.1583 0.9687 0.9687 1.0503 1.0503 0.8746 0.8746 0.8915 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38113.39522094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94163658 PAW double counting = 34699.96745233 -34030.30821533 entropy T*S EENTRO = 0.00326159 eigenvalues EBANDS = -2578.94608405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55236357 eV energy without entropy = -445.55562516 energy(sigma->0) = -445.55345077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.1982672E-04 (-0.4700458E-06) number of electron 325.9999949 magnetization augmentation part 9.1675430 magnetization Broyden mixing: rms(total) = 0.22899E-03 rms(broyden)= 0.22876E-03 rms(prec ) = 0.24782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7212 7.7467 3.7425 2.7584 2.2839 2.2839 1.0351 1.0351 1.0986 1.0986 1.0985 1.0985 0.9856 0.9856 0.9212 0.9212 1.0407 0.8791 0.8791 0.8100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38113.31345002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94096220 PAW double counting = 34699.21671236 -34029.55767954 entropy T*S EENTRO = 0.00326155 eigenvalues EBANDS = -2579.02699621 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55238340 eV energy without entropy = -445.55564495 energy(sigma->0) = -445.55347058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.5361777E-05 (-0.9607111E-07) number of electron 325.9999949 magnetization augmentation part 9.1675430 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.30293205 -Hartree energ DENC = -38113.29264202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94100004 PAW double counting = 34699.09342394 -34029.43416227 entropy T*S EENTRO = 0.00326153 eigenvalues EBANDS = -2579.04807624 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55238876 eV energy without entropy = -445.55565029 energy(sigma->0) = -445.55347594 -------------------------------------------------------------------------------------------------------- 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 -89.3072 2 -89.3444 3 -89.3043 4 -89.3195 5 -89.6706 6 -89.6283 7 -89.2196 8 -89.6586 9 -89.2221 10 -89.6537 11 -91.6320 12 -89.2669 13 -89.3244 14 -89.2861 15 -89.3977 16 -89.5781 17 -89.6003 18 -89.3470 19 -89.6480 20 -89.3850 21 -89.6605 22 -89.3011 23 -89.3673 24 -89.3074 25 -89.3226 26 -89.8433 27 -89.6109 28 -89.1816 29 -89.6633 30 -89.2225 31 -89.6525 32 -89.2750 33 -89.3268 34 -89.2762 35 -89.3750 36 -89.4949 37 -89.7947 38 -89.3907 39 -89.6467 40 -89.3965 41 -89.6566 42 -91.4197 43 -77.0287 44 -76.5106 45 -76.4705 46 -76.4723 47 -76.4333 48 -76.4868 49 -76.4718 50 -76.4750 51 -76.5249 52 -76.4853 53 -76.4631 54 -76.4711 55 -76.4876 56 -76.8238 57 -76.4730 58 -76.4650 59 -39.6897 60 -39.7759 61 -39.8068 62 -39.6855 63 -40.5746 64 -39.8065 65 -39.7796 66 -40.6320 67 -39.6384 68 -39.7839 69 -39.8062 70 -39.7079 71 -39.8072 72 -39.7724 73 -38.8404 74 -71.1489 75 -81.5174 76 -81.4646 77 -81.3461 78 -82.0621 79 -78.8741 80 -82.0285 E-fermi : -0.0980 XC(G=0): -5.5283 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.6153 2.00000 2 -26.3085 2.00000 3 -25.8756 2.00000 4 -25.5247 2.00000 5 -25.3666 2.00000 6 -23.0819 2.00000 7 -21.2781 2.00000 8 -21.2018 2.00000 9 -21.1587 2.00000 10 -21.0873 2.00000 11 -20.8617 2.00000 12 -20.7990 2.00000 13 -20.7739 2.00000 14 -20.7048 2.00000 15 -20.6828 2.00000 16 -20.6730 2.00000 17 -20.6721 2.00000 18 -20.6690 2.00000 19 -20.6648 2.00000 20 -20.2344 2.00000 21 -20.1731 2.00000 22 -20.1423 2.00000 23 -16.4067 2.00000 24 -11.8856 2.00000 25 -11.2818 2.00000 26 -11.0837 2.00000 27 -10.8202 2.00000 28 -10.7757 2.00000 29 -10.6211 2.00000 30 -10.3968 2.00000 31 -10.3262 2.00000 32 -10.2282 2.00000 33 -10.0972 2.00000 34 -9.9006 2.00000 35 -9.8831 2.00000 36 -9.7522 2.00000 37 -9.7471 2.00000 38 -9.6933 2.00000 39 -9.6298 2.00000 40 -9.6211 2.00000 41 -9.5342 2.00000 42 -9.3807 2.00000 43 -9.1959 2.00000 44 -9.1749 2.00000 45 -9.1588 2.00000 46 -9.0950 2.00000 47 -8.9522 2.00000 48 -8.9292 2.00000 49 -8.8819 2.00000 50 -8.6897 2.00000 51 -8.6380 2.00000 52 -8.6326 2.00000 53 -8.3644 2.00000 54 -8.3375 2.00000 55 -8.2387 2.00000 56 -8.1554 2.00000 57 -8.1287 2.00000 58 -8.0090 2.00000 59 -7.8754 2.00000 60 -7.7694 2.00000 61 -7.7492 2.00000 62 -7.5242 2.00000 63 -7.4835 2.00000 64 -7.4175 2.00000 65 -7.3502 2.00000 66 -7.3095 2.00000 67 -7.1849 2.00000 68 -7.1591 2.00000 69 -7.1157 2.00000 70 -6.8558 2.00000 71 -6.8028 2.00000 72 -6.6945 2.00000 73 -6.6116 2.00000 74 -6.5782 2.00000 75 -6.4886 2.00000 76 -6.4348 2.00000 77 -6.3901 2.00000 78 -6.3393 2.00000 79 -6.3325 2.00000 80 -6.3241 2.00000 81 -6.2728 2.00000 82 -6.1599 2.00000 83 -6.1357 2.00000 84 -6.0721 2.00000 85 -6.0600 2.00000 86 -5.9250 2.00000 87 -5.8700 2.00000 88 -5.7784 2.00000 89 -5.7197 2.00000 90 -5.6176 2.00000 91 -5.4708 2.00000 92 -5.3659 2.00000 93 -5.3374 2.00000 94 -5.2384 2.00000 95 -5.2150 2.00000 96 -5.1683 2.00000 97 -5.0970 2.00000 98 -5.0625 2.00000 99 -4.9292 2.00000 100 -4.8333 2.00000 101 -4.8052 2.00000 102 -4.7231 2.00000 103 -4.6197 2.00000 104 -4.5173 2.00000 105 -4.5064 2.00000 106 -4.4905 2.00000 107 -4.4855 2.00000 108 -4.3644 2.00000 109 -4.3003 2.00000 110 -4.2667 2.00000 111 -4.2356 2.00000 112 -4.2014 2.00000 113 -4.1846 2.00000 114 -4.1708 2.00000 115 -4.1526 2.00000 116 -4.0777 2.00000 117 -4.0592 2.00000 118 -4.0217 2.00000 119 -3.9878 2.00000 120 -3.8910 2.00000 121 -3.8791 2.00000 122 -3.7319 2.00000 123 -3.7024 2.00000 124 -3.6066 2.00000 125 -3.5922 2.00000 126 -3.4061 2.00000 127 -3.3150 2.00000 128 -3.2490 2.00000 129 -3.2427 2.00000 130 -3.2210 2.00000 131 -3.1300 2.00000 132 -3.0923 2.00000 133 -3.0527 2.00000 134 -3.0309 2.00000 135 -3.0086 2.00000 136 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-.162E+02 0.554E-04 -.104E-02 0.463E-03 0.373E+02 -.823E+03 -.537E+02 -.378E+02 0.870E+03 0.586E+02 0.394E+00 -.483E+02 -.503E+01 0.126E-03 -.789E-03 -.475E-04 -.233E+03 -.831E+03 0.316E+03 0.264E+03 0.845E+03 -.347E+03 -.300E+02 -.135E+02 0.303E+02 -.409E-04 -.125E-02 0.226E-03 ----------------------------------------------------------------------------------------------- -.584E+02 0.432E+02 0.269E+02 -.227E-12 0.182E-11 0.171E-12 0.584E+02 -.431E+02 -.269E+02 0.660E-03 -.345E-02 0.125E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50683 7.79096 0.68842 0.003024 0.009243 -0.055772 6.51249 9.75481 4.80956 -0.013134 0.014115 0.079468 0.75907 7.78617 2.08166 0.006855 0.015421 0.064666 0.75932 9.71424 3.45032 0.004808 0.005574 -0.049639 6.56184 13.69186 4.73419 0.003528 -0.082360 0.003511 0.78931 13.61671 3.33148 -0.071580 -0.086174 -0.030574 6.51227 11.62243 0.71692 0.009985 0.013853 -0.102732 6.47788 5.81736 4.78956 0.001511 0.021159 0.015982 0.76546 11.61641 2.07838 -0.030844 -0.022908 0.062415 0.72926 5.79850 3.40377 0.003539 0.023344 -0.008943 2.42612 16.59679 5.64171 0.259900 0.261760 0.041995 6.50903 7.79996 6.12933 0.004180 0.007730 -0.062015 6.50946 9.72951 10.16789 0.022127 0.021344 0.069154 0.76126 7.82435 7.51444 0.006037 0.027376 0.073217 0.76692 9.81111 8.81768 0.001678 0.012881 -0.115831 6.51324 13.61833 10.27507 0.118506 0.025851 -0.030447 0.79510 13.74464 8.94600 -0.003799 -0.294421 0.179057 6.52099 11.74743 6.10757 0.007548 -0.039169 -0.088155 6.47778 5.79835 10.21299 0.005168 0.018587 0.012204 0.76447 11.81517 7.49580 0.008663 -0.000274 0.120570 0.73201 5.82388 8.83459 0.003722 0.036287 -0.026177 2.67542 7.79147 0.68907 -0.001076 -0.002032 -0.061514 2.67471 9.76634 4.80490 0.016269 -0.017703 0.091555 4.59094 7.79303 2.08195 -0.000082 0.031323 0.066340 4.59716 9.71980 3.45658 -0.000563 0.020883 -0.060977 2.71983 13.62521 4.65716 -0.020482 0.142771 0.127334 4.65724 13.64886 3.34968 0.063011 -0.053965 -0.017754 2.69396 11.61292 0.74435 0.012431 -0.039086 -0.044131 2.64554 5.81392 4.78728 0.000256 0.035746 0.021583 4.61115 11.63673 2.10135 0.054398 -0.028207 0.018405 4.56223 5.80661 3.40466 -0.001490 0.015965 -0.006242 2.67370 7.80239 6.12485 -0.003005 0.017737 -0.076144 2.68292 9.73436 10.17642 -0.020134 -0.016789 0.071858 4.59046 7.80982 7.50827 -0.006455 0.005352 0.060916 4.59371 9.78337 8.81512 -0.004522 0.003404 -0.111144 2.67742 13.58532 10.31491 0.079569 -0.072386 0.055525 4.57528 13.64461 8.94664 0.066338 0.113408 -0.119494 2.67995 11.75938 6.11392 -0.018431 -0.185346 -0.048275 2.64768 5.79772 10.21454 -0.000721 0.019971 0.013048 4.60186 11.76318 7.48122 -0.006410 -0.043425 0.126307 4.56204 5.81593 8.83192 0.000582 0.024689 -0.019626 4.61811 16.68921 8.01159 -0.157704 -0.362436 -0.151452 2.73953 15.02200 5.61995 -0.309567 0.097610 -0.156663 0.85368 14.94591 2.29356 -0.047346 0.024359 -0.036089 2.56383 4.50950 5.85854 0.014978 0.015484 0.014814 0.64528 4.48594 2.34251 0.013837 0.007835 -0.013463 2.79302 14.92072 0.50146 0.007666 0.033126 0.079398 1.09044 15.26546 8.33010 0.104921 -0.219464 -0.039976 2.56211 4.48956 0.44329 0.012871 0.002241 0.014429 0.64795 4.53768 7.74196 0.013725 0.006269 -0.010548 6.57046 15.00495 5.77778 0.041522 -0.008789 0.009633 4.70249 14.97803 2.31257 -0.035019 -0.027763 -0.018112 6.39340 4.51454 5.86210 0.014324 -0.000603 0.013621 4.47963 4.49605 2.34150 0.012902 -0.002512 -0.015851 6.59838 14.94856 0.47764 -0.018891 0.016559 0.014602 4.55050 15.07245 8.05216 -0.001704 0.450973 -0.015442 6.39465 4.49028 0.44159 0.010790 -0.000389 0.015657 4.47871 4.52491 7.74543 0.015349 -0.001960 -0.013572 0.09313 15.02269 1.62833 0.026108 0.010667 0.041082 7.15299 4.43824 6.51680 -0.008804 0.000480 -0.008303 1.40323 4.40254 1.68831 -0.009352 0.002390 0.009753 2.02225 15.03419 1.14224 0.005024 0.023174 0.003323 0.40127 15.70055 7.80889 -0.331328 0.230276 -0.110072 7.15232 4.40564 1.09596 -0.008413 0.002075 -0.009585 1.40964 4.45060 7.09088 -0.009044 0.005034 0.011087 7.20728 15.72979 5.63208 -0.141019 0.043963 -0.078245 3.93594 15.03587 1.65162 0.017206 0.026097 0.011387 3.32289 4.42814 6.51299 -0.010036 0.008442 -0.010825 5.23735 4.41138 1.68733 -0.007789 0.001022 0.006915 5.84017 15.04415 1.13709 -0.017292 0.021386 0.015695 3.32006 4.40750 1.09751 -0.007252 0.000862 -0.007267 5.23923 4.44344 7.09215 -0.008573 0.000503 0.010682 3.30490 19.07578 7.11724 -0.024054 1.173942 0.066410 3.62590 17.41677 6.68432 -0.448634 -0.496287 0.522918 6.10209 17.21683 7.76749 -0.063393 -0.110643 0.035019 2.38930 17.21698 4.17098 0.222953 -0.071764 0.390614 4.13802 17.28664 9.39830 -0.209361 0.104046 -0.031981 0.96629 16.96266 6.21254 0.037079 -0.151639 -0.006544 3.29577 20.05976 7.22229 -0.045465 -1.108409 -0.062043 4.59460 17.73067 5.66352 0.787878 0.292314 -0.730531 ----------------------------------------------------------------------------------- total drift: 0.022975 0.023123 0.038049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5523887600 eV energy without entropy= -445.5556502924 energy(sigma->0) = -445.55347594 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.720 5 0.705 0.922 0.154 1.782 6 0.707 0.933 0.151 1.791 7 0.724 0.942 0.060 1.725 8 0.706 0.915 0.147 1.769 9 0.723 0.945 0.061 1.729 10 0.706 0.916 0.147 1.770 11 0.628 0.939 0.471 2.038 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 1.705 15 0.723 0.919 0.060 1.702 16 0.709 0.926 0.148 1.783 17 0.706 0.924 0.158 1.788 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.771 20 0.724 0.917 0.055 1.696 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 1.709 24 0.723 0.926 0.057 1.707 25 0.722 0.934 0.062 1.718 26 0.710 0.915 0.146 1.771 27 0.708 0.930 0.151 1.789 28 0.723 0.950 0.061 1.734 29 0.706 0.914 0.147 1.768 30 0.723 0.943 0.060 1.726 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.708 33 0.722 0.933 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.926 0.061 1.709 36 0.709 0.940 0.152 1.801 37 0.707 0.910 0.150 1.768 38 0.722 0.929 0.058 1.709 39 0.706 0.917 0.148 1.771 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.625 0.938 0.474 2.037 43 1.240 2.961 0.006 4.207 44 1.247 2.932 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.930 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.249 2.937 0.011 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.187 51 1.246 2.936 0.010 4.192 52 1.248 2.931 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 2.933 0.009 4.189 56 1.236 2.964 0.005 4.205 57 1.247 2.931 0.009 4.187 58 1.247 2.931 0.009 4.187 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.153 0.006 0.000 0.160 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 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.131 0.006 0.000 0.137 74 0.999 2.034 0.021 3.054 75 1.474 3.750 0.006 5.230 76 1.476 3.743 0.006 5.225 77 1.476 3.748 0.006 5.229 78 1.474 3.753 0.005 5.232 79 1.472 3.733 0.007 5.212 80 1.493 3.648 0.011 5.151 -------------------------------------------------- tot 61.80 110.41 4.97 177.18 total amount of memory used by VASP MPI-rank0 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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): 713.175 User time (sec): 711.511 System time (sec): 1.664 Elapsed time (sec): 713.220 Maximum memory used (kb): 1582768. Average memory used (kb): N/A Minor page faults: 165991 Major page faults: 0 Voluntary context switches: 7464