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 18:57:46 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 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.105 0.538 0.307- 44 1.68 9 2.36 26 2.37 5 2.37 7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.350 0.662 0.517- 76 1.63 43 1.70 80 1.71 78 1.72 74 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.38 27 0.608 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.351 0.465 0.561- 23 2.38 40 2.38 26 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.591 0.662 0.747- 75 1.60 77 1.60 56 1.65 74 1.70 43 0.362 0.595 0.517- 26 1.62 11 1.70 44 0.112 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.120 0.604 0.779- 63 0.99 17 1.62 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.869 0.592 0.536- 66 0.98 5 1.64 52 0.615 0.591 0.211- 67 1.01 27 1.67 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 1.67 56 0.597 0.596 0.746- 37 1.63 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.091 0.624 0.705- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.622 0.525- 51 0.98 67 0.514 0.595 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 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 0.437 0.752 0.657- 79 0.99 74 0.438 0.688 0.653- 42 1.70 11 1.75 75 0.786 0.679 0.719- 42 1.60 76 0.275 0.681 0.383- 11 1.63 77 0.551 0.679 0.886- 42 1.60 78 0.141 0.664 0.576- 11 1.72 79 0.436 0.791 0.659- 73 0.99 80 0.557 0.676 0.467- 11 1.71 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) 0.849346540 0.307684530 0.062794070 0.849957060 0.385171300 0.444430570 0.099267690 0.307457310 0.192696860 0.099417470 0.383455040 0.317819470 0.858613080 0.542063830 0.438477380 0.105125680 0.538223950 0.306812920 0.849524450 0.458689900 0.066144810 0.845587850 0.229764460 0.442183610 0.100144860 0.458780850 0.193547090 0.095392630 0.229026630 0.313745090 0.349795240 0.662209250 0.517210580 0.849734650 0.308015400 0.564988440 0.849718480 0.384266610 0.938899670 0.099620110 0.309188640 0.694273350 0.100361340 0.387741560 0.812782770 0.851177760 0.537266310 0.950816260 0.101837070 0.542835000 0.822415890 0.850888820 0.464111830 0.561172250 0.845598900 0.229038010 0.942603870 0.100525360 0.466566430 0.691472610 0.095762550 0.230149590 0.814942830 0.349234150 0.307732190 0.062816100 0.349481260 0.385828660 0.444279140 0.599284850 0.307838620 0.192607190 0.600028630 0.383760890 0.318376870 0.356110360 0.541946570 0.433847530 0.607892220 0.539940750 0.309241760 0.352332090 0.458608390 0.068058580 0.345392770 0.229635410 0.441992250 0.602362700 0.459853820 0.196469550 0.595552870 0.229417030 0.313874560 0.349028950 0.308173030 0.564491530 0.350429380 0.384471980 0.939601140 0.599201750 0.308471610 0.693564570 0.599809690 0.386490200 0.812502650 0.351674690 0.536841440 0.952717190 0.599826140 0.540717160 0.821185960 0.350755090 0.465251360 0.560869570 0.345785100 0.229029660 0.942724300 0.600580360 0.464761750 0.691410940 0.595597620 0.229756890 0.814680620 0.590699120 0.661533040 0.747331790 0.361534530 0.595048040 0.517175760 0.112377510 0.589418570 0.209078840 0.334647220 0.178180840 0.540587640 0.084306030 0.177309700 0.215945850 0.364123320 0.588982820 0.046807490 0.119767620 0.603720980 0.778938930 0.334504000 0.177529530 0.041075230 0.084637420 0.179555870 0.714023050 0.868761670 0.591693840 0.535821740 0.615454850 0.591057940 0.211481020 0.834385210 0.178388330 0.540926980 0.584700260 0.177775270 0.215867260 0.861176980 0.589748700 0.044339350 0.597222700 0.596251430 0.745592400 0.834577930 0.177527970 0.040910110 0.584515350 0.178926890 0.714437460 0.012094830 0.593911270 0.149534380 0.933540950 0.175155580 0.601170720 0.183285900 0.173758570 0.155803160 0.263589060 0.594049060 0.106250830 0.091376000 0.624459960 0.704710780 0.933546070 0.173907380 0.101051930 0.184171600 0.175774120 0.654247210 0.946148210 0.622362840 0.525439490 0.514220990 0.594954730 0.152415050 0.433726950 0.174700460 0.600778650 0.683666600 0.174179140 0.155727790 0.762128830 0.594538280 0.105221710 0.433498190 0.174025930 0.101226410 0.683831370 0.175413810 0.654391920 0.436712030 0.751993760 0.657354420 0.438406480 0.688486550 0.652962110 0.786284060 0.679494410 0.718571210 0.274851970 0.680531800 0.383207760 0.550937220 0.678993070 0.886154890 0.141434340 0.664094170 0.576044990 0.436055410 0.791155270 0.658809670 0.557385690 0.675610550 0.467292990 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) 0.84934654 0.30768453 0.06279407 0.84995706 0.38517130 0.44443057 0.09926769 0.30745731 0.19269686 0.09941747 0.38345504 0.31781947 0.85861308 0.54206383 0.43847738 0.10512568 0.53822395 0.30681292 0.84952445 0.45868990 0.06614481 0.84558785 0.22976446 0.44218361 0.10014486 0.45878085 0.19354709 0.09539263 0.22902663 0.31374509 0.34979524 0.66220925 0.51721058 0.84973465 0.30801540 0.56498844 0.84971848 0.38426661 0.93889967 0.09962011 0.30918864 0.69427335 0.10036134 0.38774156 0.81278277 0.85117776 0.53726631 0.95081626 0.10183707 0.54283500 0.82241589 0.85088882 0.46411183 0.56117225 0.84559890 0.22903801 0.94260387 0.10052536 0.46656643 0.69147261 0.09576255 0.23014959 0.81494283 0.34923415 0.30773219 0.06281610 0.34948126 0.38582866 0.44427914 0.59928485 0.30783862 0.19260719 0.60002863 0.38376089 0.31837687 0.35611036 0.54194657 0.43384753 0.60789222 0.53994075 0.30924176 0.35233209 0.45860839 0.06805858 0.34539277 0.22963541 0.44199225 0.60236270 0.45985382 0.19646955 0.59555287 0.22941703 0.31387456 0.34902895 0.30817303 0.56449153 0.35042938 0.38447198 0.93960114 0.59920175 0.30847161 0.69356457 0.59980969 0.38649020 0.81250265 0.35167469 0.53684144 0.95271719 0.59982614 0.54071716 0.82118596 0.35075509 0.46525136 0.56086957 0.34578510 0.22902966 0.94272430 0.60058036 0.46476175 0.69141094 0.59559762 0.22975689 0.81468062 0.59069912 0.66153304 0.74733179 0.36153453 0.59504804 0.51717576 0.11237751 0.58941857 0.20907884 0.33464722 0.17818084 0.54058764 0.08430603 0.17730970 0.21594585 0.36412332 0.58898282 0.04680749 0.11976762 0.60372098 0.77893893 0.33450400 0.17752953 0.04107523 0.08463742 0.17955587 0.71402305 0.86876167 0.59169384 0.53582174 0.61545485 0.59105794 0.21148102 0.83438521 0.17838833 0.54092698 0.58470026 0.17777527 0.21586726 0.86117698 0.58974870 0.04433935 0.59722270 0.59625143 0.74559240 0.83457793 0.17752797 0.04091011 0.58451535 0.17892689 0.71443746 0.01209483 0.59391127 0.14953438 0.93354095 0.17515558 0.60117072 0.18328590 0.17375857 0.15580316 0.26358906 0.59404906 0.10625083 0.09137600 0.62445996 0.70471078 0.93354607 0.17390738 0.10105193 0.18417160 0.17577412 0.65424721 0.94614821 0.62236284 0.52543949 0.51422099 0.59495473 0.15241505 0.43372695 0.17470046 0.60077865 0.68366660 0.17417914 0.15572779 0.76212883 0.59453828 0.10522171 0.43349819 0.17402593 0.10122641 0.68383137 0.17541381 0.65439192 0.43671203 0.75199376 0.65735442 0.43840648 0.68848655 0.65296211 0.78628406 0.67949441 0.71857121 0.27485197 0.68053180 0.38320776 0.55093722 0.67899307 0.88615489 0.14143434 0.66409417 0.57604499 0.43605541 0.79115527 0.65880967 0.55738569 0.67561055 0.46729299 position of ions in cartesian coordinates (Angst): 6.50862747 7.79247994 0.68051566 6.51330595 9.75492538 4.81640964 0.76069824 7.78672532 2.08830597 0.76184601 9.71145903 3.44429223 6.57963789 13.72841697 4.75189337 0.80558860 13.63116740 3.32501139 6.50999081 11.61687215 0.71682850 6.47982425 5.81906067 4.79205875 0.76742008 11.61917556 2.09752014 0.73100326 5.80037424 3.40013711 2.68051590 16.77124391 5.60514553 6.51160160 7.80085962 6.12292662 6.51147768 9.73201302 10.17509984 0.76339886 7.83057333 7.52402081 0.76907898 9.82002030 8.80833820 6.52266029 13.60691402 10.30424302 0.78038765 13.74794778 8.91273483 6.52044612 11.75418903 6.08156958 6.47990893 5.80066245 10.21524322 0.77033589 11.81635472 7.49366846 0.73383800 5.82881455 8.83174733 2.67621621 7.79368699 0.68075441 2.67810984 9.77157381 4.81476855 4.59237973 7.79638246 2.08733420 4.59807939 9.71920505 3.45033292 2.72890930 13.72544722 4.70171848 4.65833887 13.67464742 3.35133336 2.69995604 11.61480781 0.73756853 2.64677934 5.81579232 4.78998493 4.61596561 11.64634982 2.12919160 4.56378120 5.81026159 3.40154021 2.67464375 7.80485179 6.11754148 2.68537538 9.73721426 10.18270185 4.59174293 7.81241369 7.51633957 4.59640164 9.78832810 8.80530247 2.69491832 13.59615368 10.32484389 4.59652769 13.69431094 8.89940576 2.68787133 11.78304899 6.07828936 2.64978580 5.80045098 10.21654835 4.60230736 11.77064903 7.49300012 4.56412412 5.81886895 8.82890570 4.52658643 16.75411808 8.09902891 2.77047526 15.07030567 5.60476818 0.86116010 14.92773259 2.26584175 2.56443511 4.51264359 5.85848881 0.64604554 4.49058092 2.34026132 2.79031341 14.91669670 0.50726494 0.91779125 15.28995828 8.44156371 2.56333760 4.49614838 0.44514295 0.64858501 4.54746787 7.73805344 6.65740755 14.98535653 5.80683951 4.71629206 14.96925160 2.29187480 6.39397730 4.51789852 5.86216632 4.48061656 4.50237204 2.33940962 6.59928532 14.93609353 0.48051706 4.57657727 15.10078297 8.08017869 6.39545414 4.49610887 0.44335350 4.47919958 4.53153820 7.74254451 0.09268389 15.04151561 1.62054295 7.15381765 4.43602525 6.51504340 1.40453818 4.40064430 1.68847935 2.01990933 15.04500530 1.15146787 0.70022343 15.81519784 7.63713395 7.15385689 4.40441309 1.09512604 1.41132539 4.45169052 7.09024712 7.25042835 15.76208576 5.69432437 3.94052687 15.06794248 1.65176152 3.32369299 4.42449879 6.51079443 5.23900552 4.41129574 1.68766255 5.84026944 15.05739539 1.14031503 3.32193998 4.40741551 1.09701692 5.24026817 4.44256523 7.09181538 3.34656796 19.04514436 7.12392076 3.35955270 17.43674806 7.07632016 6.02537338 17.20901133 7.78734303 2.10621813 17.23528447 4.15292213 4.22188701 17.19631429 9.60349094 1.08382549 16.81898177 6.24274933 3.34153621 20.03695660 7.13969168 4.27130228 17.11064791 5.06417563 -------------------------------------------------------------------------------------------------------- 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 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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 2346 Maximum index for augmentation-charges 4210 (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) : 0.2102559E+04 (-0.1160344E+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 = 23811.51205125 -Hartree energ DENC = -37986.76630287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13617403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00572193 eigenvalues EBANDS = -532.41637165 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.55862557 eV energy without entropy = 2102.55290364 energy(sigma->0) = 2102.55671826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2244614E+04 (-0.2154270E+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 = 23811.51205125 -Hartree energ DENC = -37986.76630287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13617403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01717604 eigenvalues EBANDS = -2777.04152818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.05507685 eV energy without entropy = -142.07225288 energy(sigma->0) = -142.06080219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3240922E+03 (-0.3208026E+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 = 23811.51205125 -Hartree energ DENC = -37986.76630287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13617403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02117146 eigenvalues EBANDS = -3101.09535569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.14725185 eV energy without entropy = -466.12608039 energy(sigma->0) = -466.14019470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1279011E+02 (-0.1273988E+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 = 23811.51205125 -Hartree energ DENC = -37986.76630287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13617403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02387505 eigenvalues EBANDS = -3113.88276702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.93736678 eV energy without entropy = -478.91349173 energy(sigma->0) = -478.92940843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4524352E+00 (-0.4522243E+00) number of electron 325.9999869 magnetization augmentation part 12.2183195 magnetization Broyden mixing: rms(total) = 0.42742E+01 rms(broyden)= 0.42708E+01 rms(prec ) = 0.44610E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -37986.76630287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13617403 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02395947 eigenvalues EBANDS = -3114.33511784 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.38980202 eV energy without entropy = -479.36584254 energy(sigma->0) = -479.38181553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.3176732E+02 (-0.1441311E+02) number of electron 325.9999887 magnetization augmentation part 9.4339108 magnetization Broyden mixing: rms(total) = 0.27066E+01 rms(broyden)= 0.27047E+01 rms(prec ) = 0.27654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 0.9074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38392.87995250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46379093 PAW double counting = 19898.51086076 -19229.56689553 entropy T*S EENTRO = 0.01204360 eigenvalues EBANDS = -2696.55625630 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.62248357 eV energy without entropy = -447.63452717 energy(sigma->0) = -447.62649810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.6589028E+00 (-0.5608750E+01) number of electron 325.9999876 magnetization augmentation part 9.1205653 magnetization Broyden mixing: rms(total) = 0.13613E+01 rms(broyden)= 0.13594E+01 rms(prec ) = 0.14303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9974 1.1987 0.7961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38444.42927895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.45196394 PAW double counting = 26856.21191234 -26187.27432611 entropy T*S EENTRO = -0.01386507 eigenvalues EBANDS = -2649.62171798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.28138637 eV energy without entropy = -448.26752129 energy(sigma->0) = -448.27676468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.1368863E+01 (-0.8198439E+00) number of electron 325.9999888 magnetization augmentation part 9.0132733 magnetization Broyden mixing: rms(total) = 0.99432E+00 rms(broyden)= 0.99172E+00 rms(prec ) = 0.10724E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 1.2823 1.2823 0.4980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38451.68192628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.05703274 PAW double counting = 30818.62578483 -30149.32320083 entropy T*S EENTRO = 0.00416287 eigenvalues EBANDS = -2643.98830171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.91252292 eV energy without entropy = -446.91668579 energy(sigma->0) = -446.91391054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.5349259E+00 (-0.1274493E+01) number of electron 325.9999878 magnetization augmentation part 9.4241477 magnetization Broyden mixing: rms(total) = 0.55755E+00 rms(broyden)= 0.55313E+00 rms(prec ) = 0.64494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1405 2.2207 0.9630 0.9630 0.4152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38467.20724056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.33728086 PAW double counting = 32863.34316992 -32193.84204905 entropy T*S EENTRO = -0.01371448 eigenvalues EBANDS = -2629.38896911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.37759697 eV energy without entropy = -446.36388248 energy(sigma->0) = -446.37302547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.2737170E+00 (-0.9080908E-01) number of electron 325.9999892 magnetization augmentation part 9.0899032 magnetization Broyden mixing: rms(total) = 0.61176E+00 rms(broyden)= 0.60751E+00 rms(prec ) = 0.69094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 2.2739 1.0464 1.0464 0.6874 0.3456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38497.63649928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40363030 PAW double counting = 34964.12750788 -34294.86476243 entropy T*S EENTRO = 0.00556745 eigenvalues EBANDS = -2601.53324936 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.10387998 eV energy without entropy = -446.10944743 energy(sigma->0) = -446.10573580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3405790E+00 (-0.3500857E+00) number of electron 325.9999880 magnetization augmentation part 9.2899951 magnetization Broyden mixing: rms(total) = 0.28175E+00 rms(broyden)= 0.27647E+00 rms(prec ) = 0.32314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 2.3097 1.3135 0.9469 0.9469 0.5510 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38502.76143508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68093478 PAW double counting = 34987.63091282 -34318.27483768 entropy T*S EENTRO = -0.06109817 eigenvalues EBANDS = -2596.37170309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76330096 eV energy without entropy = -445.70220279 energy(sigma->0) = -445.74293491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5549537E-03 (-0.8990009E-01) number of electron 325.9999886 magnetization augmentation part 9.1570438 magnetization Broyden mixing: rms(total) = 0.21768E+00 rms(broyden)= 0.21576E+00 rms(prec ) = 0.24357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 2.2277 1.6336 0.9571 0.8530 0.8530 0.5484 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38501.33032301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84989126 PAW double counting = 34961.85813510 -34292.46883550 entropy T*S EENTRO = -0.05016646 eigenvalues EBANDS = -2598.01648276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76385592 eV energy without entropy = -445.71368946 energy(sigma->0) = -445.74713376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.9976287E-02 (-0.6659681E-01) number of electron 325.9999881 magnetization augmentation part 9.2881475 magnetization Broyden mixing: rms(total) = 0.24211E+00 rms(broyden)= 0.24027E+00 rms(prec ) = 0.27871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1077 2.2828 2.2828 0.8662 0.8662 0.8957 0.8957 0.4713 0.3009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38501.19404178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78705444 PAW double counting = 34808.20333666 -34138.73436185 entropy T*S EENTRO = -0.06676421 eigenvalues EBANDS = -2598.16298093 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77383221 eV energy without entropy = -445.70706800 energy(sigma->0) = -445.75157747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2931865E-01 (-0.2854060E-01) number of electron 325.9999885 magnetization augmentation part 9.2042269 magnetization Broyden mixing: rms(total) = 0.63055E-01 rms(broyden)= 0.60151E-01 rms(prec ) = 0.68313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 2.7262 2.5264 0.9834 0.8395 0.8395 0.9178 0.9178 0.4466 0.2983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.96739550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88602644 PAW double counting = 34723.15955686 -34053.67752599 entropy T*S EENTRO = -0.07139131 eigenvalues EBANDS = -2598.46770950 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74451355 eV energy without entropy = -445.67312224 energy(sigma->0) = -445.72071645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6247061E-02 (-0.1615980E-02) number of electron 325.9999885 magnetization augmentation part 9.2138079 magnetization Broyden mixing: rms(total) = 0.49890E-01 rms(broyden)= 0.49798E-01 rms(prec ) = 0.57022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 2.7498 2.4800 1.1494 0.8991 0.8991 0.7944 0.7944 0.6484 0.4634 0.2991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.53394621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91312131 PAW double counting = 34635.40859002 -33965.88778042 entropy T*S EENTRO = -0.07324120 eigenvalues EBANDS = -2598.97142957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75076061 eV energy without entropy = -445.67751942 energy(sigma->0) = -445.72634688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.4040625E-03 (-0.4952553E-03) number of electron 325.9999884 magnetization augmentation part 9.2236987 magnetization Broyden mixing: rms(total) = 0.22401E-01 rms(broyden)= 0.22337E-01 rms(prec ) = 0.26021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 2.8793 2.4185 1.2943 0.9799 0.9799 0.8585 0.7616 0.7616 0.2988 0.4499 0.5357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.86824676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93793703 PAW double counting = 34634.51520769 -33964.99577775 entropy T*S EENTRO = -0.07504614 eigenvalues EBANDS = -2598.65835607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75035655 eV energy without entropy = -445.67531041 energy(sigma->0) = -445.72534117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1667541E-02 (-0.1918598E-03) number of electron 325.9999884 magnetization augmentation part 9.2302913 magnetization Broyden mixing: rms(total) = 0.16137E-01 rms(broyden)= 0.15854E-01 rms(prec ) = 0.19496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 2.9108 2.2158 2.2158 0.9095 0.9095 0.8944 0.8944 0.7451 0.7451 0.2989 0.4535 0.6445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38501.26675291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96662081 PAW double counting = 34638.30775024 -33968.79421503 entropy T*S EENTRO = -0.07715624 eigenvalues EBANDS = -2598.28219642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75202409 eV energy without entropy = -445.67486786 energy(sigma->0) = -445.72630535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2606297E-02 (-0.5939357E-04) number of electron 325.9999884 magnetization augmentation part 9.2231888 magnetization Broyden mixing: rms(total) = 0.72871E-02 rms(broyden)= 0.71839E-02 rms(prec ) = 0.92776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 3.2159 2.4921 2.3350 1.1143 0.9397 0.9397 0.9528 0.7656 0.7656 0.8017 0.2989 0.4526 0.6269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38501.31884076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98823288 PAW double counting = 34647.54956303 -33978.04512003 entropy T*S EENTRO = -0.07611417 eigenvalues EBANDS = -2598.24627680 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75463039 eV energy without entropy = -445.67851622 energy(sigma->0) = -445.72925900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2398357E-02 (-0.7243439E-04) number of electron 325.9999884 magnetization augmentation part 9.2316465 magnetization Broyden mixing: rms(total) = 0.21502E-01 rms(broyden)= 0.21406E-01 rms(prec ) = 0.25028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1867 3.1637 2.4647 2.4647 0.9822 0.9822 1.0726 1.0726 0.7600 0.7600 0.8783 0.2989 0.4524 0.6306 0.6306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.95142579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97656961 PAW double counting = 34633.42319681 -33963.91662320 entropy T*S EENTRO = -0.07749954 eigenvalues EBANDS = -2598.60517210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75702875 eV energy without entropy = -445.67952921 energy(sigma->0) = -445.73119557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.6845861E-03 (-0.3596827E-04) number of electron 325.9999884 magnetization augmentation part 9.2261076 magnetization Broyden mixing: rms(total) = 0.26895E-02 rms(broyden)= 0.22561E-02 rms(prec ) = 0.32769E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 3.5377 2.4098 2.4098 1.2742 1.2742 0.9292 0.9292 0.9597 0.7692 0.7692 0.2989 0.7525 0.4518 0.6264 0.6264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.82997458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97829272 PAW double counting = 34636.77451917 -33967.26948997 entropy T*S EENTRO = -0.07635778 eigenvalues EBANDS = -2598.72862834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75771333 eV energy without entropy = -445.68135555 energy(sigma->0) = -445.73226074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1562952E-02 (-0.3172647E-04) number of electron 325.9999884 magnetization augmentation part 9.2238847 magnetization Broyden mixing: rms(total) = 0.10117E-01 rms(broyden)= 0.10062E-01 rms(prec ) = 0.11539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 4.6463 2.8090 2.3624 2.0001 1.1429 1.1429 0.9879 0.9879 0.7633 0.7633 0.2989 0.7811 0.7811 0.4521 0.6273 0.5938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.54652488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97515414 PAW double counting = 34636.85706104 -33967.34995462 entropy T*S EENTRO = -0.07568140 eigenvalues EBANDS = -2599.01325602 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75927628 eV energy without entropy = -445.68359488 energy(sigma->0) = -445.73404915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.7016063E-03 (-0.1868142E-04) number of electron 325.9999884 magnetization augmentation part 9.2277895 magnetization Broyden mixing: rms(total) = 0.36208E-02 rms(broyden)= 0.35107E-02 rms(prec ) = 0.40957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 5.8636 2.9664 2.4452 1.7881 1.2789 1.2789 0.9183 0.9183 0.9600 0.9600 0.7439 0.7439 0.2989 0.4522 0.6879 0.6351 0.6351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.44236266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97381198 PAW double counting = 34639.47708185 -33969.96934436 entropy T*S EENTRO = -0.07652069 eigenvalues EBANDS = -2599.11656946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75997789 eV energy without entropy = -445.68345720 energy(sigma->0) = -445.73447099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2457166E-03 (-0.6332457E-05) number of electron 325.9999884 magnetization augmentation part 9.2269453 magnetization Broyden mixing: rms(total) = 0.24219E-02 rms(broyden)= 0.24210E-02 rms(prec ) = 0.27206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4278 6.6576 3.1442 2.4054 2.1123 1.0844 1.0844 1.1726 0.9374 0.9374 1.0094 0.2989 0.7506 0.7506 0.8306 0.8306 0.4522 0.6207 0.6207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.43802980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97689349 PAW double counting = 34641.65658182 -33972.14996038 entropy T*S EENTRO = -0.07645266 eigenvalues EBANDS = -2599.12318154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76022361 eV energy without entropy = -445.68377095 energy(sigma->0) = -445.73473939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1026407E-03 (-0.1819330E-05) number of electron 325.9999884 magnetization augmentation part 9.2264894 magnetization Broyden mixing: rms(total) = 0.89196E-03 rms(broyden)= 0.88498E-03 rms(prec ) = 0.99931E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 6.6765 3.0831 2.2992 2.2992 1.1454 1.1454 1.2327 1.0236 1.0236 0.8768 0.8768 0.2989 0.7458 0.7458 0.7888 0.7888 0.4522 0.6179 0.6179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.37104946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97399417 PAW double counting = 34641.08374700 -33971.57680845 entropy T*S EENTRO = -0.07636715 eigenvalues EBANDS = -2599.18776782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76032625 eV energy without entropy = -445.68395910 energy(sigma->0) = -445.73487053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.4658828E-04 (-0.1165135E-05) number of electron 325.9999884 magnetization augmentation part 9.2261066 magnetization Broyden mixing: rms(total) = 0.11985E-02 rms(broyden)= 0.11867E-02 rms(prec ) = 0.13721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 7.0960 3.0412 2.3616 2.3616 1.5037 0.9784 0.9784 1.3011 0.9309 0.9309 0.2989 0.7536 0.7536 0.9482 0.9482 0.8857 0.8857 0.4522 0.6252 0.6252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.33963521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97322414 PAW double counting = 34639.82734717 -33970.32023344 entropy T*S EENTRO = -0.07626047 eigenvalues EBANDS = -2599.21874049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76037284 eV energy without entropy = -445.68411237 energy(sigma->0) = -445.73495268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.5575778E-04 (-0.3737172E-06) number of electron 325.9999884 magnetization augmentation part 9.2259978 magnetization Broyden mixing: rms(total) = 0.15329E-02 rms(broyden)= 0.15317E-02 rms(prec ) = 0.17648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 7.3992 3.2032 2.6115 2.6115 1.6281 1.6281 1.0690 1.0690 1.0330 1.0330 0.9143 0.9143 0.2989 0.7490 0.7490 0.8850 0.7873 0.7873 0.4522 0.6236 0.6236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.31771495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97325972 PAW double counting = 34639.59828492 -33970.09085693 entropy T*S EENTRO = -0.07622949 eigenvalues EBANDS = -2599.24109732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76042859 eV energy without entropy = -445.68419910 energy(sigma->0) = -445.73501876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.4004356E-04 (-0.4508933E-06) number of electron 325.9999884 magnetization augmentation part 9.2264026 magnetization Broyden mixing: rms(total) = 0.27427E-03 rms(broyden)= 0.25530E-03 rms(prec ) = 0.28899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 7.4936 3.2440 2.6888 2.3622 1.6282 1.6282 1.5577 1.0627 1.0627 0.2989 0.9363 0.9363 0.7503 0.7503 0.8836 0.8836 0.8583 0.8583 0.7947 0.4522 0.6241 0.6241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.29701812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97308343 PAW double counting = 34639.77440279 -33970.26655405 entropy T*S EENTRO = -0.07631018 eigenvalues EBANDS = -2599.26199796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76046864 eV energy without entropy = -445.68415845 energy(sigma->0) = -445.73503191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1060957E-04 (-0.1355354E-06) number of electron 325.9999884 magnetization augmentation part 9.2265085 magnetization Broyden mixing: rms(total) = 0.27548E-03 rms(broyden)= 0.27037E-03 rms(prec ) = 0.30959E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 7.6441 3.3509 2.8353 2.2265 2.2265 1.1349 1.1349 1.3750 1.3750 1.0415 1.0415 0.8977 0.8977 0.2989 0.7494 0.7494 0.8665 0.8665 0.8267 0.8267 0.4522 0.6242 0.6242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.29145860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97314310 PAW double counting = 34639.79269106 -33970.28507082 entropy T*S EENTRO = -0.07633930 eigenvalues EBANDS = -2599.26737014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76047925 eV energy without entropy = -445.68413995 energy(sigma->0) = -445.73503282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.8422645E-05 (-0.7825192E-07) number of electron 325.9999884 magnetization augmentation part 9.2265085 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23811.51205125 -Hartree energ DENC = -38500.28449262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97316902 PAW double counting = 34639.67465813 -33970.16724935 entropy T*S EENTRO = -0.07635293 eigenvalues EBANDS = -2599.27414538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76048767 eV energy without entropy = -445.68413474 energy(sigma->0) = -445.73503669 -------------------------------------------------------------------------------------------------------- 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 -89.9073 2 -89.9157 3 -89.9002 4 -89.8861 5 -90.0528 6 -90.0535 7 -89.7677 8 -90.2483 9 -89.7717 10 -90.2405 11 -89.9611 12 -89.8698 13 -89.9067 14 -89.8936 15 -89.9875 16 -90.1257 17 -90.1284 18 -89.8923 19 -90.2360 20 -89.9500 21 -90.2511 22 -89.9023 23 -89.9339 24 -89.9057 25 -89.8866 26 -89.9901 27 -90.0684 28 -89.7571 29 -90.2546 30 -89.7803 31 -90.2417 32 -89.8781 33 -89.9084 34 -89.8804 35 -89.9561 36 -90.0978 37 -90.2186 38 -89.9055 39 -90.2346 40 -89.9359 41 -90.2460 42 -90.1571 43 -76.0969 44 -76.7882 45 -77.0252 46 -77.0225 47 -76.7586 48 -76.3960 49 -77.0235 50 -77.0311 51 -76.4394 52 -76.7958 53 -77.0148 54 -77.0216 55 -76.8114 56 -76.5680 57 -77.0254 58 -77.0193 59 -39.9872 60 -40.3287 61 -40.3581 62 -39.9099 63 -39.8808 64 -40.3576 65 -40.3344 66 -40.0925 67 -39.9618 68 -40.3397 69 -40.3566 70 -39.9494 71 -40.3574 72 -40.3270 73 -37.3701 74 -68.2223 75 -80.3528 76 -79.4560 77 -80.3350 78 -79.9055 79 -77.7450 80 -79.3688 E-fermi : -0.9374 XC(G=0): -5.5323 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.7763 2.00000 2 -24.2691 2.00000 3 -24.1867 2.00000 4 -23.5275 2.00000 5 -22.9983 2.00000 6 -21.9430 2.00000 7 -21.7625 2.00000 8 -21.7191 2.00000 9 -21.6213 2.00000 10 -21.2329 2.00000 11 -21.2311 2.00000 12 -21.2297 2.00000 13 -21.2265 2.00000 14 -21.0383 2.00000 15 -21.0151 2.00000 16 -20.7938 2.00000 17 -20.7334 2.00000 18 -20.7116 2.00000 19 -20.5991 2.00000 20 -20.5707 2.00000 21 -20.4499 2.00000 22 -20.0615 2.00000 23 -14.9907 2.00000 24 -12.4102 2.00000 25 -11.7229 2.00000 26 -11.4085 2.00000 27 -11.3363 2.00000 28 -10.9939 2.00000 29 -10.9292 2.00000 30 -10.7835 2.00000 31 -10.6225 2.00000 32 -10.4599 2.00000 33 -10.4523 2.00000 34 -10.3474 2.00000 35 -10.3277 2.00000 36 -10.2350 2.00000 37 -10.1562 2.00000 38 -10.1093 2.00000 39 -10.0959 2.00000 40 -10.0553 2.00000 41 -9.7185 2.00000 42 -9.6920 2.00000 43 -9.6744 2.00000 44 -9.6251 2.00000 45 -9.5336 2.00000 46 -9.3713 2.00000 47 -9.2590 2.00000 48 -9.2119 2.00000 49 -9.1019 2.00000 50 -8.8784 2.00000 51 -8.8704 2.00000 52 -8.7226 2.00000 53 -8.6868 2.00000 54 -8.5136 2.00000 55 -8.3295 2.00000 56 -8.1268 2.00000 57 -7.9031 2.00000 58 -7.8715 2.00000 59 -7.8061 2.00000 60 -7.7668 2.00000 61 -7.6935 2.00000 62 -7.6492 2.00000 63 -7.5195 2.00000 64 -7.3388 2.00000 65 -7.1638 2.00000 66 -7.0443 2.00000 67 -7.0129 2.00000 68 -6.9641 2.00000 69 -6.8961 2.00000 70 -6.8939 2.00000 71 -6.7936 2.00000 72 -6.6966 2.00000 73 -6.6537 2.00000 74 -6.5436 2.00000 75 -6.4338 2.00000 76 -6.3444 2.00000 77 -6.3257 2.00000 78 -6.2775 2.00000 79 -6.1938 2.00000 80 -5.9525 2.00000 81 -5.8887 2.00000 82 -5.8504 2.00000 83 -5.7690 2.00000 84 -5.7522 2.00000 85 -5.6260 2.00000 86 -5.5687 2.00000 87 -5.5493 2.00000 88 -5.4887 2.00000 89 -5.4734 2.00000 90 -5.2449 2.00000 91 -5.1920 2.00000 92 -5.1724 2.00000 93 -5.0830 2.00000 94 -5.0564 2.00000 95 -5.0481 2.00000 96 -5.0444 2.00000 97 -4.9190 2.00000 98 -4.8550 2.00000 99 -4.8411 2.00000 100 -4.7878 2.00000 101 -4.7680 2.00000 102 -4.7411 2.00000 103 -4.6964 2.00000 104 -4.6767 2.00000 105 -4.6696 2.00000 106 -4.6343 2.00000 107 -4.6189 2.00000 108 -4.5260 2.00000 109 -4.4846 2.00000 110 -4.4730 2.00000 111 -4.4419 2.00000 112 -4.3442 2.00000 113 -4.3020 2.00000 114 -4.2473 2.00000 115 -4.2140 2.00000 116 -4.1703 2.00000 117 -4.1512 2.00000 118 -4.1342 2.00000 119 -4.0670 2.00000 120 -4.0496 2.00000 121 -3.9729 2.00000 122 -3.8989 2.00000 123 -3.8173 2.00000 124 -3.7801 2.00000 125 -3.7183 2.00000 126 -3.6813 2.00000 127 -3.6235 2.00000 128 -3.5990 2.00000 129 -3.5619 2.00000 130 -3.5353 2.00000 131 -3.5061 2.00000 132 -3.4804 2.00000 133 -3.4635 2.00000 134 -3.3439 2.00000 135 -3.2324 2.00000 136 -3.2026 2.00000 137 -3.0518 2.00000 138 -2.6639 2.00000 139 -2.6587 2.00000 140 -2.5914 2.00000 141 -2.4864 2.00000 142 -2.4014 2.00000 143 -2.3820 2.00000 144 -2.3562 2.00000 145 -2.3440 2.00000 146 -2.2907 2.00000 147 -2.2783 2.00000 148 -2.2690 2.00000 149 -2.2384 2.00000 150 -2.1459 2.00000 151 -2.0596 2.00000 152 -2.0146 2.00000 153 -2.0000 2.00000 154 -1.9749 2.00000 155 -1.9453 2.00000 156 -1.9010 2.00000 157 -1.8292 2.00000 158 -1.7488 2.00000 159 -1.6567 2.00000 160 -1.4956 2.00057 161 -1.1113 2.01138 162 -0.9856 1.39455 163 -0.9399 1.02093 164 -0.6533 -0.06199 165 0.2575 -0.00000 166 0.5835 -0.00000 167 0.5910 -0.00000 168 0.6529 -0.00000 169 0.6553 -0.00000 170 0.6569 -0.00000 171 0.8403 -0.00000 172 0.8656 -0.00000 173 0.9208 -0.00000 174 0.9289 -0.00000 175 1.0069 -0.00000 176 1.1348 -0.00000 177 1.1706 -0.00000 178 1.3139 -0.00000 179 1.5374 -0.00000 180 1.5577 -0.00000 181 1.6567 -0.00000 182 1.6711 -0.00000 183 2.0147 -0.00000 184 2.0246 -0.00000 185 2.0835 -0.00000 186 2.1690 -0.00000 187 2.2244 -0.00000 188 2.2458 -0.00000 189 2.3484 -0.00000 190 2.3849 -0.00000 191 2.4169 -0.00000 192 2.4316 -0.00000 193 2.4853 -0.00000 194 2.5268 -0.00000 195 2.5616 -0.00000 196 2.7505 -0.00000 197 2.7581 -0.00000 198 2.8000 -0.00000 199 2.9376 -0.00000 200 3.0444 -0.00000 201 3.1219 -0.00000 202 3.1335 -0.00000 203 3.1400 -0.00000 204 3.1656 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.7754 2.00000 2 -24.2678 2.00000 3 -24.1869 2.00000 4 -23.5280 2.00000 5 -22.9968 2.00000 6 -21.9420 2.00000 7 -21.6064 2.00000 8 -21.6033 2.00000 9 -21.5728 2.00000 10 -21.5703 2.00000 11 -21.4582 2.00000 12 -21.4335 2.00000 13 -20.9142 2.00000 14 -20.9119 2.00000 15 -20.8752 2.00000 16 -20.8716 2.00000 17 -20.7100 2.00000 18 -20.6396 2.00000 19 -20.6296 2.00000 20 -20.5807 2.00000 21 -20.5511 2.00000 22 -20.0617 2.00000 23 -14.9897 2.00000 24 -11.8838 2.00000 25 -11.8730 2.00000 26 -11.2453 2.00000 27 -11.2332 2.00000 28 -11.0001 2.00000 29 -10.9930 2.00000 30 -10.8766 2.00000 31 -10.8633 2.00000 32 -10.7197 2.00000 33 -10.6894 2.00000 34 -10.5681 2.00000 35 -10.5421 2.00000 36 -10.3492 2.00000 37 -10.3471 2.00000 38 -10.3164 2.00000 39 -10.3093 2.00000 40 -9.7609 2.00000 41 -9.7308 2.00000 42 -9.6318 2.00000 43 -9.6098 2.00000 44 -9.5787 2.00000 45 -9.4496 2.00000 46 -9.4437 2.00000 47 -9.4393 2.00000 48 -9.3388 2.00000 49 -9.2918 2.00000 50 -8.7244 2.00000 51 -8.6935 2.00000 52 -8.5773 2.00000 53 -8.5082 2.00000 54 -8.4904 2.00000 55 -8.4161 2.00000 56 -8.2614 2.00000 57 -8.0802 2.00000 58 -7.7174 2.00000 59 -7.6513 2.00000 60 -7.5925 2.00000 61 -7.5814 2.00000 62 -7.4926 2.00000 63 -7.4009 2.00000 64 -7.2951 2.00000 65 -7.0688 2.00000 66 -6.9243 2.00000 67 -6.8277 2.00000 68 -6.7549 2.00000 69 -6.7079 2.00000 70 -6.6634 2.00000 71 -6.4964 2.00000 72 -6.4424 2.00000 73 -6.3813 2.00000 74 -6.2520 2.00000 75 -6.0974 2.00000 76 -6.0396 2.00000 77 -6.0132 2.00000 78 -5.9794 2.00000 79 -5.8900 2.00000 80 -5.8355 2.00000 81 -5.8176 2.00000 82 -5.7148 2.00000 83 -5.6210 2.00000 84 -5.5154 2.00000 85 -5.5116 2.00000 86 -5.4462 2.00000 87 -5.4239 2.00000 88 -5.4092 2.00000 89 -5.3962 2.00000 90 -5.3080 2.00000 91 -5.2796 2.00000 92 -5.2687 2.00000 93 -5.2146 2.00000 94 -5.1984 2.00000 95 -5.1216 2.00000 96 -5.0609 2.00000 97 -5.0239 2.00000 98 -4.9958 2.00000 99 -4.9827 2.00000 100 -4.9314 2.00000 101 -4.9232 2.00000 102 -4.8465 2.00000 103 -4.7622 2.00000 104 -4.7433 2.00000 105 -4.6694 2.00000 106 -4.6095 2.00000 107 -4.5890 2.00000 108 -4.5548 2.00000 109 -4.5433 2.00000 110 -4.5087 2.00000 111 -4.4674 2.00000 112 -4.3920 2.00000 113 -4.3643 2.00000 114 -4.3432 2.00000 115 -4.2855 2.00000 116 -4.2467 2.00000 117 -4.2233 2.00000 118 -4.1888 2.00000 119 -4.1173 2.00000 120 -4.0525 2.00000 121 -4.0374 2.00000 122 -3.9713 2.00000 123 -3.9316 2.00000 124 -3.9204 2.00000 125 -3.8410 2.00000 126 -3.8337 2.00000 127 -3.7695 2.00000 128 -3.7533 2.00000 129 -3.6708 2.00000 130 -3.6258 2.00000 131 -3.5108 2.00000 132 -3.4103 2.00000 133 -3.3849 2.00000 134 -3.3616 2.00000 135 -3.3055 2.00000 136 -3.2895 2.00000 137 -3.2510 2.00000 138 -3.1556 2.00000 139 -3.1097 2.00000 140 -3.0966 2.00000 141 -3.0579 2.00000 142 -3.0309 2.00000 143 -2.9410 2.00000 144 -2.9250 2.00000 145 -2.6252 2.00000 146 -2.5712 2.00000 147 -2.3857 2.00000 148 -2.3818 2.00000 149 -2.2686 2.00000 150 -2.2581 2.00000 151 -2.1981 2.00000 152 -2.1913 2.00000 153 -2.0925 2.00000 154 -2.0836 2.00000 155 -1.9821 2.00000 156 -1.9749 2.00000 157 -1.9449 2.00000 158 -1.9251 2.00000 159 -1.9017 2.00000 160 -1.8492 2.00000 161 -1.7953 2.00000 162 -1.7080 2.00000 163 -1.6853 2.00000 164 -0.9439 1.05440 165 0.3373 -0.00000 166 0.3448 -0.00000 167 0.7980 -0.00000 168 0.8028 -0.00000 169 1.4504 -0.00000 170 1.5152 -0.00000 171 1.5772 -0.00000 172 1.5841 -0.00000 173 1.6007 -0.00000 174 1.6175 -0.00000 175 1.7364 -0.00000 176 1.7496 -0.00000 177 1.9254 -0.00000 178 1.9489 -0.00000 179 2.1441 -0.00000 180 2.1772 -0.00000 181 2.1963 -0.00000 182 2.2122 -0.00000 183 2.3185 -0.00000 184 2.3187 -0.00000 185 2.3259 -0.00000 186 2.3539 -0.00000 187 2.3619 -0.00000 188 2.3770 -0.00000 189 2.5442 -0.00000 190 2.5609 -0.00000 191 2.5901 -0.00000 192 2.6108 -0.00000 193 2.7694 -0.00000 194 2.7950 -0.00000 195 3.2581 -0.00000 196 3.2769 -0.00000 197 3.3674 -0.00000 198 3.3881 -0.00000 199 3.4368 -0.00000 200 3.4495 -0.00000 201 3.4919 -0.00000 202 3.4952 -0.00000 203 3.5809 -0.00000 204 3.6270 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.7759 2.00000 2 -24.2686 2.00000 3 -24.1861 2.00000 4 -23.5271 2.00000 5 -22.9979 2.00000 6 -21.9425 2.00000 7 -21.7458 2.00000 8 -21.7367 2.00000 9 -21.6211 2.00000 10 -21.2323 2.00000 11 -21.2307 2.00000 12 -21.2301 2.00000 13 -21.2267 2.00000 14 -21.0382 2.00000 15 -21.0150 2.00000 16 -20.7707 2.00000 17 -20.7547 2.00000 18 -20.7154 2.00000 19 -20.5944 2.00000 20 -20.5691 2.00000 21 -20.4513 2.00000 22 -20.0617 2.00000 23 -14.9907 2.00000 24 -12.1662 2.00000 25 -12.1244 2.00000 26 -11.5183 2.00000 27 -11.4609 2.00000 28 -10.8756 2.00000 29 -10.7831 2.00000 30 -10.4154 2.00000 31 -10.3935 2.00000 32 -10.3872 2.00000 33 -10.3597 2.00000 34 -10.3020 2.00000 35 -10.2315 2.00000 36 -10.2045 2.00000 37 -10.1878 2.00000 38 -10.1503 2.00000 39 -10.1284 2.00000 40 -10.1040 2.00000 41 -10.0670 2.00000 42 -9.7460 2.00000 43 -9.7169 2.00000 44 -9.6857 2.00000 45 -9.6410 2.00000 46 -9.4135 2.00000 47 -9.3574 2.00000 48 -9.3428 2.00000 49 -9.1520 2.00000 50 -8.8423 2.00000 51 -8.8330 2.00000 52 -8.7937 2.00000 53 -8.7384 2.00000 54 -8.3347 2.00000 55 -8.3134 2.00000 56 -8.3007 2.00000 57 -8.2281 2.00000 58 -7.8367 2.00000 59 -7.7950 2.00000 60 -7.7240 2.00000 61 -7.6644 2.00000 62 -7.4732 2.00000 63 -7.3403 2.00000 64 -7.0287 2.00000 65 -6.9691 2.00000 66 -6.9244 2.00000 67 -6.9032 2.00000 68 -6.8959 2.00000 69 -6.8824 2.00000 70 -6.8472 2.00000 71 -6.7781 2.00000 72 -6.6948 2.00000 73 -6.6618 2.00000 74 -6.6130 2.00000 75 -6.4621 2.00000 76 -6.3722 2.00000 77 -6.3346 2.00000 78 -6.2496 2.00000 79 -6.1930 2.00000 80 -6.1375 2.00000 81 -5.9945 2.00000 82 -5.8721 2.00000 83 -5.8144 2.00000 84 -5.6008 2.00000 85 -5.5491 2.00000 86 -5.4912 2.00000 87 -5.4779 2.00000 88 -5.4656 2.00000 89 -5.4578 2.00000 90 -5.4337 2.00000 91 -5.4197 2.00000 92 -5.3518 2.00000 93 -5.2845 2.00000 94 -5.2201 2.00000 95 -5.1892 2.00000 96 -5.1146 2.00000 97 -5.0817 2.00000 98 -4.9941 2.00000 99 -4.8483 2.00000 100 -4.8412 2.00000 101 -4.8226 2.00000 102 -4.7681 2.00000 103 -4.7352 2.00000 104 -4.6750 2.00000 105 -4.6389 2.00000 106 -4.6121 2.00000 107 -4.5793 2.00000 108 -4.5561 2.00000 109 -4.5395 2.00000 110 -4.4461 2.00000 111 -4.4032 2.00000 112 -4.3435 2.00000 113 -4.3226 2.00000 114 -4.2881 2.00000 115 -4.2044 2.00000 116 -4.1748 2.00000 117 -4.1252 2.00000 118 -4.0177 2.00000 119 -4.0016 2.00000 120 -3.9544 2.00000 121 -3.8097 2.00000 122 -3.7389 2.00000 123 -3.6750 2.00000 124 -3.6605 2.00000 125 -3.6045 2.00000 126 -3.5282 2.00000 127 -3.5186 2.00000 128 -3.4885 2.00000 129 -3.4784 2.00000 130 -3.4669 2.00000 131 -3.4344 2.00000 132 -3.3905 2.00000 133 -3.3653 2.00000 134 -3.1927 2.00000 135 -3.1844 2.00000 136 -3.0604 2.00000 137 -3.0246 2.00000 138 -2.9868 2.00000 139 -2.8709 2.00000 140 -2.7935 2.00000 141 -2.7445 2.00000 142 -2.7244 2.00000 143 -2.6736 2.00000 144 -2.6288 2.00000 145 -2.3204 2.00000 146 -2.2680 2.00000 147 -2.2598 2.00000 148 -2.2099 2.00000 149 -2.1101 2.00000 150 -2.0670 2.00000 151 -2.0309 2.00000 152 -2.0139 2.00000 153 -1.9736 2.00000 154 -1.9444 2.00000 155 -1.8557 2.00000 156 -1.7199 2.00000 157 -1.6878 2.00000 158 -1.6321 2.00001 159 -1.5943 2.00003 160 -1.3082 2.02490 161 -1.2964 2.02925 162 -1.0088 1.56370 163 -0.9393 1.01585 164 -0.9241 0.88773 165 0.2946 -0.00000 166 0.3638 -0.00000 167 0.9058 -0.00000 168 0.9224 -0.00000 169 0.9326 -0.00000 170 0.9443 -0.00000 171 1.0064 -0.00000 172 1.0331 -0.00000 173 1.0402 -0.00000 174 1.0543 -0.00000 175 1.0640 -0.00000 176 1.0927 -0.00000 177 1.1226 -0.00000 178 1.1780 -0.00000 179 1.4446 -0.00000 180 1.4784 -0.00000 181 1.6194 -0.00000 182 1.6539 -0.00000 183 1.7032 -0.00000 184 1.7774 -0.00000 185 1.8074 -0.00000 186 1.8402 -0.00000 187 1.8999 -0.00000 188 1.9480 -0.00000 189 2.0403 -0.00000 190 2.0668 -0.00000 191 2.3142 -0.00000 192 2.4274 -0.00000 193 2.4452 -0.00000 194 2.4621 -0.00000 195 2.5194 -0.00000 196 2.5317 -0.00000 197 2.5728 -0.00000 198 2.6527 -0.00000 199 2.8302 -0.00000 200 2.9171 -0.00000 201 3.0167 -0.00000 202 3.0481 -0.00000 203 3.1084 -0.00000 204 3.1243 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.7759 2.00000 2 -24.2677 2.00000 3 -24.1871 2.00000 4 -23.5281 2.00000 5 -22.9972 2.00000 6 -21.9423 2.00000 7 -21.5945 2.00000 8 -21.5893 2.00000 9 -21.5869 2.00000 10 -21.5849 2.00000 11 -21.4584 2.00000 12 -21.4338 2.00000 13 -20.8991 2.00000 14 -20.8980 2.00000 15 -20.8892 2.00000 16 -20.8841 2.00000 17 -20.7156 2.00000 18 -20.6338 2.00000 19 -20.6267 2.00000 20 -20.5784 2.00000 21 -20.5563 2.00000 22 -20.0619 2.00000 23 -14.9897 2.00000 24 -11.6545 2.00000 25 -11.6510 2.00000 26 -11.6225 2.00000 27 -11.6043 2.00000 28 -11.0819 2.00000 29 -11.0736 2.00000 30 -11.0407 2.00000 31 -11.0192 2.00000 32 -10.5537 2.00000 33 -10.5161 2.00000 34 -10.4547 2.00000 35 -10.4312 2.00000 36 -10.0401 2.00000 37 -9.9743 2.00000 38 -9.9066 2.00000 39 -9.8977 2.00000 40 -9.8934 2.00000 41 -9.8756 2.00000 42 -9.8641 2.00000 43 -9.8406 2.00000 44 -9.5182 2.00000 45 -9.4936 2.00000 46 -9.4727 2.00000 47 -9.4652 2.00000 48 -9.4192 2.00000 49 -9.3653 2.00000 50 -9.2594 2.00000 51 -9.1906 2.00000 52 -8.4567 2.00000 53 -8.2888 2.00000 54 -8.2745 2.00000 55 -8.2682 2.00000 56 -8.2583 2.00000 57 -8.2110 2.00000 58 -8.1564 2.00000 59 -7.9554 2.00000 60 -7.4567 2.00000 61 -7.2837 2.00000 62 -7.0855 2.00000 63 -7.0529 2.00000 64 -6.9937 2.00000 65 -6.9206 2.00000 66 -6.8966 2.00000 67 -6.8770 2.00000 68 -6.7971 2.00000 69 -6.7849 2.00000 70 -6.7306 2.00000 71 -6.5780 2.00000 72 -6.5180 2.00000 73 -6.4961 2.00000 74 -6.4191 2.00000 75 -6.3843 2.00000 76 -6.2306 2.00000 77 -6.1025 2.00000 78 -6.0454 2.00000 79 -5.9214 2.00000 80 -5.8604 2.00000 81 -5.7982 2.00000 82 -5.6086 2.00000 83 -5.6011 2.00000 84 -5.5901 2.00000 85 -5.5706 2.00000 86 -5.4571 2.00000 87 -5.4053 2.00000 88 -5.3365 2.00000 89 -5.3081 2.00000 90 -5.2821 2.00000 91 -5.2374 2.00000 92 -5.2099 2.00000 93 -5.1838 2.00000 94 -5.1777 2.00000 95 -5.1641 2.00000 96 -5.1454 2.00000 97 -5.1087 2.00000 98 -5.0878 2.00000 99 -4.9636 2.00000 100 -4.9340 2.00000 101 -4.8969 2.00000 102 -4.8266 2.00000 103 -4.7137 2.00000 104 -4.6537 2.00000 105 -4.5203 2.00000 106 -4.5077 2.00000 107 -4.4064 2.00000 108 -4.3908 2.00000 109 -4.3858 2.00000 110 -4.3789 2.00000 111 -4.3697 2.00000 112 -4.3520 2.00000 113 -4.2588 2.00000 114 -4.2272 2.00000 115 -4.2104 2.00000 116 -4.1749 2.00000 117 -4.1057 2.00000 118 -4.0924 2.00000 119 -4.0801 2.00000 120 -4.0616 2.00000 121 -4.0430 2.00000 122 -4.0253 2.00000 123 -4.0234 2.00000 124 -3.9740 2.00000 125 -3.9197 2.00000 126 -3.8559 2.00000 127 -3.8264 2.00000 128 -3.8069 2.00000 129 -3.7581 2.00000 130 -3.7257 2.00000 131 -3.6634 2.00000 132 -3.6298 2.00000 133 -3.5563 2.00000 134 -3.4790 2.00000 135 -3.4709 2.00000 136 -3.2965 2.00000 137 -3.2447 2.00000 138 -3.2090 2.00000 139 -3.1856 2.00000 140 -3.0409 2.00000 141 -2.9960 2.00000 142 -2.9720 2.00000 143 -2.9297 2.00000 144 -2.9137 2.00000 145 -2.5440 2.00000 146 -2.5170 2.00000 147 -2.4825 2.00000 148 -2.4781 2.00000 149 -2.4356 2.00000 150 -2.4210 2.00000 151 -2.3710 2.00000 152 -2.3416 2.00000 153 -1.9971 2.00000 154 -1.9825 2.00000 155 -1.9678 2.00000 156 -1.9521 2.00000 157 -1.9296 2.00000 158 -1.8580 2.00000 159 -1.8420 2.00000 160 -1.7755 2.00000 161 -1.7236 2.00000 162 -1.6817 2.00000 163 -1.6599 2.00000 164 -0.9444 1.05868 165 1.0783 -0.00000 166 1.0894 -0.00000 167 1.1044 -0.00000 168 1.1107 -0.00000 169 1.2023 -0.00000 170 1.2135 -0.00000 171 1.2294 -0.00000 172 1.2362 -0.00000 173 1.2721 -0.00000 174 1.2897 -0.00000 175 1.3479 -0.00000 176 1.3509 -0.00000 177 1.6710 -0.00000 178 1.7133 -0.00000 179 1.7253 -0.00000 180 1.7410 -0.00000 181 2.0845 -0.00000 182 2.0940 -0.00000 183 2.1253 -0.00000 184 2.1281 -0.00000 185 2.5967 -0.00000 186 2.6242 -0.00000 187 2.6486 -0.00000 188 2.6711 -0.00000 189 2.7175 -0.00000 190 2.7605 -0.00000 191 2.8553 -0.00000 192 2.9309 -0.00000 193 3.0860 -0.00000 194 3.0985 -0.00000 195 3.1096 -0.00000 196 3.1199 -0.00000 197 3.2529 -0.00000 198 3.2855 -0.00000 199 3.2975 -0.00000 200 3.3297 -0.00000 201 3.6879 -0.00000 202 3.7164 -0.00000 203 3.7508 -0.00000 204 3.7668 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.201 26.793 0.002 0.001 0.000 0.003 0.002 0.000 26.793 37.392 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.297 -0.000 -0.000 8.012 -0.001 -0.000 0.001 0.002 -0.000 4.297 -0.000 -0.001 8.012 -0.000 0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013 0.003 0.004 8.012 -0.001 -0.000 14.951 -0.001 -0.000 0.002 0.003 -0.001 8.012 -0.000 -0.001 14.951 -0.000 0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.952 total augmentation occupancy for first ion, spin component: 1 5.535 -2.065 -0.004 0.022 -0.006 0.005 -0.005 0.002 -2.065 0.884 -0.015 -0.028 0.004 0.001 0.006 -0.001 -0.004 -0.015 2.986 0.005 0.005 -0.668 0.003 -0.002 0.022 -0.028 0.005 2.897 0.006 0.003 -0.649 -0.002 -0.006 0.004 0.005 0.006 2.863 -0.002 -0.002 -0.636 0.005 0.001 -0.668 0.003 -0.002 0.158 -0.002 0.001 -0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000 0.002 -0.001 -0.002 -0.002 -0.636 0.001 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 29966.58449-35747.66857 29592.53031 104.01469 35.00388 63.77951 Hartree 34362.68428-29371.47380 33508.93538 37.09380 47.10042 52.72683 E(xc) -1328.19265 -1329.69554 -1327.48579 0.31403 -0.14858 -0.07774 Local -68587.11910 60851.84339-67323.17406 -138.70416 -90.00127 -121.30909 n-local 891.01544 906.61377 908.01298 -0.83748 0.31382 3.12935 augment -22.57365 -20.41766 -24.08651 -0.41998 0.33312 0.76025 Kinetic 4566.60213 4546.06473 4503.34375 -2.56167 6.97383 -0.22651 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4424008 -20.1770245 -17.3672762 -1.1007649 -0.4247753 -1.2173882 in kB -4.9075452 -15.3699936 -13.2296476 -0.8385156 -0.3235756 -0.9273542 external PRESSURE = -11.1690621 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.358E+00 0.145E+03 0.302E+01 0.335E+00 -.146E+03 -.349E+01 0.292E-01 0.571E+00 0.460E+00 0.171E-06 0.550E-03 0.128E-03 -.212E+00 0.877E+02 -.280E+01 0.185E+00 -.880E+02 0.247E+01 0.221E-01 0.241E+00 0.337E+00 0.169E-04 -.112E-04 -.115E-03 -.308E+00 0.146E+03 -.207E+01 0.281E+00 -.147E+03 0.261E+01 0.369E-01 0.463E+00 -.517E+00 -.320E-05 0.526E-03 -.158E-03 0.162E+00 0.927E+02 -.114E+01 -.174E+00 -.922E+02 0.107E+01 0.290E-01 -.472E+00 0.858E-01 -.455E-05 0.810E-04 -.178E-03 0.664E+01 -.307E+02 0.618E+02 -.537E+01 0.314E+02 -.627E+02 -.122E+01 -.733E+00 0.937E+00 0.273E-03 -.329E-02 -.104E-02 0.127E+02 -.340E+02 -.346E+02 -.129E+02 0.331E+02 0.361E+02 0.778E-01 0.865E+00 -.155E+01 -.848E-04 -.293E-02 0.108E-04 -.582E+00 0.334E+02 0.135E+01 0.561E+00 -.325E+02 -.218E+01 0.379E-01 -.824E+00 0.829E+00 0.199E-04 -.526E-03 -.187E-03 -.288E+01 0.213E+03 0.515E+02 0.288E+01 -.212E+03 -.530E+02 -.480E-03 -.106E+01 0.146E+01 -.569E-05 0.116E-02 -.211E-03 0.204E+01 0.335E+02 -.376E+00 -.196E+01 -.327E+02 0.124E+01 -.852E-01 -.749E+00 -.834E+00 -.796E-05 -.607E-03 -.127E-03 -.286E+01 0.215E+03 -.504E+02 0.287E+01 -.214E+03 0.519E+02 -.805E-02 -.130E+01 -.143E+01 0.227E-06 0.105E-02 -.171E-03 0.130E+02 -.384E+03 0.193E+02 -.103E+02 0.383E+03 -.179E+02 -.228E+01 0.308E+00 -.146E+01 -.430E-02 -.554E-02 -.561E-02 -.433E+00 0.145E+03 0.240E+01 0.409E+00 -.145E+03 -.276E+01 0.265E-01 0.167E+00 0.357E+00 0.615E-05 0.552E-03 0.658E-04 -.580E+00 0.916E+02 0.184E+01 0.551E+00 -.911E+02 -.175E+01 0.447E-01 -.504E+00 -.103E+00 0.124E-04 0.192E-03 0.133E-03 -.369E+00 0.143E+03 -.410E+01 0.359E+00 -.143E+03 0.427E+01 0.191E-01 0.453E+00 -.155E+00 -.403E-07 0.569E-03 -.325E-04 0.268E-01 0.838E+02 0.330E+01 -.406E-01 -.842E+02 -.275E+01 0.154E-01 0.462E+00 -.582E+00 -.957E-05 0.907E-04 0.185E-03 -.293E+01 -.326E+02 0.380E+02 0.292E+01 0.317E+02 -.392E+02 0.290E-02 0.896E+00 0.118E+01 0.140E-03 -.304E-02 -.339E-03 0.120E+02 -.918E+01 -.289E+02 -.117E+02 0.108E+02 0.304E+02 -.196E+00 -.168E+01 -.149E+01 -.300E-03 -.340E-02 0.134E-02 -.158E+00 0.316E+02 0.231E+00 0.326E+00 -.307E+02 -.734E+00 -.167E+00 -.881E+00 0.494E+00 0.915E-04 -.108E-02 -.155E-03 -.286E+01 0.216E+03 0.510E+02 0.287E+01 -.215E+03 -.524E+02 -.101E-01 -.133E+01 0.147E+01 -.105E-04 0.108E-02 0.194E-03 0.919E+00 0.254E+02 -.358E+01 -.985E+00 -.248E+02 0.374E+01 0.757E-01 -.630E+00 -.150E+00 -.759E-04 -.107E-02 0.465E-03 -.294E+01 0.214E+03 -.522E+02 0.295E+01 -.213E+03 0.538E+02 -.558E-02 -.104E+01 -.162E+01 0.117E-05 0.122E-02 0.218E-03 -.837E-01 0.146E+03 0.305E+01 0.690E-01 -.146E+03 -.353E+01 0.152E-01 0.518E+00 0.467E+00 0.264E-05 0.544E-03 0.124E-03 0.281E+00 0.878E+02 -.329E+01 -.266E+00 -.881E+02 0.289E+01 -.963E-02 0.252E+00 0.427E+00 -.156E-04 -.258E-04 -.120E-03 -.247E+00 0.146E+03 -.213E+01 0.209E+00 -.146E+03 0.264E+01 0.344E-01 0.510E+00 -.493E+00 0.390E-05 0.521E-03 -.161E-03 -.980E-02 0.926E+02 -.785E+00 0.508E-01 -.921E+02 0.776E+00 -.503E-01 -.490E+00 0.179E-01 0.834E-05 0.685E-04 -.193E-03 0.279E+01 0.100E+02 0.551E+02 -.235E+01 -.832E+01 -.562E+02 -.440E+00 -.157E+01 0.124E+01 -.232E-03 -.385E-02 -.141E-02 -.114E+02 -.372E+02 -.356E+02 0.107E+02 0.364E+02 0.372E+02 0.752E+00 0.802E+00 -.158E+01 0.418E-04 -.327E-02 -.173E-03 0.269E+00 0.362E+02 0.958E+00 -.339E+00 -.351E+02 -.201E+01 0.757E-01 -.107E+01 0.104E+01 -.310E-04 -.561E-03 -.164E-03 -.274E+01 0.213E+03 0.511E+02 0.273E+01 -.212E+03 -.526E+02 0.808E-02 -.103E+01 0.155E+01 -.877E-06 0.117E-02 -.222E-03 -.110E+01 0.321E+02 -.202E+01 0.126E+01 -.314E+02 0.275E+01 -.127E+00 -.630E+00 -.737E+00 0.240E-04 -.664E-03 -.130E-03 -.272E+01 0.214E+03 -.506E+02 0.272E+01 -.213E+03 0.520E+02 -.192E-02 -.126E+01 -.142E+01 -.702E-05 0.103E-02 -.178E-03 -.138E+00 0.145E+03 0.291E+01 0.106E+00 -.145E+03 -.317E+01 0.341E-01 0.231E+00 0.241E+00 -.324E-05 0.546E-03 0.653E-04 0.604E+00 0.916E+02 0.191E+01 -.552E+00 -.911E+02 -.181E+01 -.611E-01 -.448E+00 -.103E+00 -.775E-05 0.169E-03 0.129E-03 -.101E+00 0.144E+03 -.349E+01 0.741E-01 -.144E+03 0.376E+01 0.220E-01 0.368E+00 -.266E+00 -.185E-06 0.562E-03 -.261E-04 -.657E-01 0.863E+02 0.278E+01 0.740E-01 -.866E+02 -.234E+01 -.803E-02 0.358E+00 -.461E+00 0.831E-05 0.565E-04 0.193E-03 0.946E+01 -.254E+02 0.372E+02 -.971E+01 0.244E+02 -.382E+02 0.279E+00 0.900E+00 0.976E+00 -.227E-03 -.335E-02 -.203E-03 -.633E+01 0.587E+01 -.469E+02 0.631E+01 -.534E+01 0.487E+02 0.785E-02 -.547E+00 -.185E+01 0.364E-03 -.378E-02 0.151E-02 0.163E+01 0.335E+02 -.105E+01 -.161E+01 -.327E+02 0.556E+00 -.299E-01 -.949E+00 0.510E+00 -.801E-04 -.125E-02 -.209E-03 -.286E+01 0.216E+03 0.509E+02 0.286E+01 -.215E+03 -.524E+02 -.488E-02 -.133E+01 0.147E+01 0.121E-05 0.108E-02 0.191E-03 -.146E+01 0.322E+02 -.143E+01 0.139E+01 -.315E+02 0.171E+01 0.647E-01 -.657E+00 -.276E+00 0.697E-04 -.119E-02 0.447E-03 -.280E+01 0.214E+03 -.521E+02 0.280E+01 -.213E+03 0.537E+02 0.309E-02 -.111E+01 -.153E+01 -.101E-05 0.123E-02 0.226E-03 0.124E+02 -.367E+03 -.356E+02 -.153E+02 0.369E+03 0.338E+02 0.283E+01 -.196E+01 0.182E+01 0.501E-02 -.596E-02 0.517E-02 -.614E+01 -.172E+03 0.522E+01 0.906E+01 0.173E+03 0.137E+02 -.304E+01 -.466E+00 -.189E+02 -.180E-02 -.111E-01 -.355E-02 0.555E+01 -.435E+03 0.195E+01 0.166E+02 0.456E+03 0.404E+01 -.221E+02 -.212E+02 -.600E+01 -.118E-03 -.614E-02 -.811E-04 0.259E+02 0.628E+03 0.499E+02 -.495E+02 -.649E+03 -.563E+02 0.237E+02 0.210E+02 0.642E+01 0.352E-05 0.263E-02 -.420E-03 0.262E+02 0.629E+03 -.499E+02 -.500E+02 -.650E+03 0.564E+02 0.239E+02 0.210E+02 -.653E+01 -.874E-05 0.182E-02 -.188E-03 -.578E+01 -.425E+03 0.904E+01 0.282E+02 0.447E+03 -.153E+02 -.225E+02 -.213E+02 0.623E+01 -.347E-03 -.672E-02 0.114E-04 0.686E+01 -.395E+03 -.121E+03 0.494E+01 0.409E+03 0.143E+03 -.118E+02 -.147E+02 -.219E+02 -.193E-02 -.855E-02 0.269E-02 0.263E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.210E+02 0.639E+01 -.649E-05 0.184E-02 0.259E-03 0.259E+02 0.622E+03 -.502E+02 -.496E+02 -.642E+03 0.560E+02 0.238E+02 0.203E+02 -.575E+01 0.120E-04 0.268E-02 0.327E-03 0.263E+02 -.287E+03 0.230E+02 -.483E+02 0.284E+03 0.312E+01 0.219E+02 0.309E+01 -.261E+02 0.101E-02 -.727E-02 -.137E-02 -.503E+02 -.442E+03 -.110E+02 0.724E+02 0.463E+03 0.169E+02 -.221E+02 -.218E+02 -.593E+01 0.217E-03 -.657E-02 -.494E-03 0.259E+02 0.628E+03 0.500E+02 -.495E+02 -.649E+03 -.563E+02 0.236E+02 0.211E+02 0.634E+01 -.282E-04 0.265E-02 -.418E-03 0.262E+02 0.628E+03 -.498E+02 -.500E+02 -.649E+03 0.562E+02 0.238E+02 0.209E+02 -.647E+01 -.375E-04 0.181E-02 -.185E-03 -.415E+02 -.449E+03 0.875E+01 0.634E+02 0.470E+03 -.155E+02 -.218E+02 -.216E+02 0.681E+01 0.142E-03 -.655E-02 -.456E-03 -.140E+02 -.210E+03 -.193E+02 0.146E+02 0.208E+03 0.153E+01 -.683E+00 0.198E+01 0.178E+02 0.249E-02 -.113E-01 0.359E-02 0.261E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.366E-04 0.188E-02 0.256E-03 0.262E+02 0.624E+03 -.505E+02 -.499E+02 -.645E+03 0.564E+02 0.237E+02 0.206E+02 -.593E+01 -.662E-05 0.268E-02 0.336E-03 0.407E+02 -.866E+02 0.312E+02 -.458E+02 0.876E+02 -.356E+02 0.513E+01 -.103E+01 0.444E+01 0.144E-04 -.979E-03 -.119E-04 -.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.806E+00 -.468E+01 -.385E-04 0.463E-03 -.588E-04 -.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.869E+00 0.470E+01 -.235E-04 0.315E-03 0.129E-04 0.410E+02 -.857E+02 -.278E+02 -.461E+02 0.868E+02 0.321E+02 0.506E+01 -.112E+01 -.435E+01 -.201E-03 -.992E-03 0.986E-04 0.233E+02 -.102E+03 0.265E+02 -.248E+02 0.106E+03 -.329E+02 0.166E+01 -.442E+01 0.629E+01 -.513E-03 -.138E-02 0.348E-03 -.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.881E+00 -.470E+01 -.347E-04 0.320E-03 -.553E-05 -.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.901E+00 0.464E+01 -.142E-04 0.460E-03 0.228E-04 -.276E+02 -.125E+03 0.269E+02 0.322E+02 0.131E+03 -.276E+02 -.470E+01 -.643E+01 0.694E+00 0.354E-04 -.116E-02 -.208E-03 0.377E+02 -.828E+02 0.304E+02 -.428E+02 0.838E+02 -.348E+02 0.518E+01 -.930E+00 0.439E+01 0.322E-04 -.102E-02 -.109E-04 -.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.853E+00 -.468E+01 -.293E-04 0.457E-03 -.534E-04 -.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.347E-04 0.315E-03 0.167E-04 0.338E+02 -.858E+02 -.324E+02 -.388E+02 0.869E+02 0.369E+02 0.497E+01 -.107E+01 -.443E+01 -.466E-04 -.101E-02 0.190E-04 -.416E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.859E+00 -.470E+01 -.279E-04 0.315E-03 -.953E-06 -.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.466E+01 -.558E-05 0.460E-03 0.121E-04 0.400E+01 -.574E+02 -.606E+01 -.405E+01 0.515E+02 0.602E+01 -.168E-01 0.642E+01 0.910E-01 -.112E-03 0.213E-02 0.124E-03 0.478E+02 -.575E+03 -.865E+02 -.544E+02 0.588E+03 0.873E+02 0.651E+01 -.128E+02 -.779E+00 -.967E-03 -.906E-03 -.533E-03 -.216E+03 -.809E+03 -.545E+02 0.259E+03 0.824E+03 0.451E+02 -.439E+02 -.149E+02 0.941E+01 0.701E-02 -.462E-02 0.318E-02 0.119E+03 -.830E+03 0.346E+03 -.133E+03 0.843E+03 -.385E+03 0.146E+02 -.137E+02 0.392E+02 -.348E-02 -.428E-02 -.526E-02 0.373E+02 -.801E+03 -.324E+03 -.469E+02 0.816E+03 0.368E+03 0.954E+01 -.148E+02 -.441E+02 0.279E-02 -.481E-02 0.821E-02 0.202E+03 -.738E+03 -.267E+02 -.229E+03 0.746E+03 0.365E+02 0.273E+02 -.824E+01 -.975E+01 -.774E-02 -.673E-02 -.342E-02 0.141E+02 -.823E+03 -.271E+02 -.143E+02 0.868E+03 0.278E+02 0.292E+00 -.455E+02 -.719E+00 -.310E-03 0.813E-02 0.467E-03 -.246E+03 -.760E+03 0.239E+03 0.278E+03 0.769E+03 -.251E+03 -.317E+02 -.918E+01 0.118E+02 0.420E-02 -.614E-02 -.120E-01 ----------------------------------------------------------------------------------------------- -.655E+02 0.659E+02 0.364E+02 0.171E-12 -.409E-11 -.313E-12 0.655E+02 -.659E+02 -.363E+02 0.749E-03 -.981E-01 -.942E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50863 7.79248 0.68052 0.005142 -0.000221 -0.007475 6.51331 9.75493 4.81641 -0.005307 0.003146 0.006139 0.76070 7.78673 2.08831 0.009344 -0.001510 0.011773 0.76185 9.71146 3.44429 0.016289 0.006194 0.015392 6.57964 13.72842 4.75189 0.049801 -0.008254 0.030888 0.80559 13.63117 3.32501 -0.032343 -0.020778 -0.072351 6.50999 11.61687 0.71683 0.016599 0.004928 -0.009201 6.47982 5.81906 4.79206 0.000891 0.003819 0.008632 0.76742 11.61918 2.09752 -0.001879 0.014828 0.028994 0.73100 5.80037 3.40014 0.004399 -0.000348 -0.002996 2.68052 16.77124 5.60515 0.372212 -0.169467 -0.146322 6.51160 7.80086 6.12293 0.001442 -0.002627 -0.005568 6.51148 9.73201 10.17510 0.014675 0.004820 -0.007001 0.76340 7.83057 7.52402 0.009296 0.012098 0.008561 0.76908 9.82002 8.80834 0.001092 0.009526 -0.029476 6.52266 13.60691 10.30424 -0.004669 0.007956 0.030753 0.78039 13.74795 8.91273 0.011807 -0.034060 0.013680 6.52045 11.75419 6.08157 0.000257 0.021551 -0.010901 6.47991 5.80066 10.21524 0.003479 0.001665 0.005530 0.77034 11.81635 7.49367 0.009834 0.008538 0.002315 0.73384 5.82881 8.83175 0.004763 0.013973 -0.013121 2.67622 7.79369 0.68075 -0.000077 -0.011019 -0.010814 2.67811 9.77157 4.81477 0.004932 -0.007426 0.023185 4.59238 7.79638 2.08733 -0.003776 0.004167 0.017345 4.59808 9.71921 3.45033 -0.009782 0.017309 0.007521 2.72891 13.72545 4.70172 -0.002026 0.144020 0.131581 4.65834 13.67465 3.35133 0.079272 -0.024098 -0.046778 2.69996 11.61481 0.73757 0.005337 -0.010444 -0.008085 2.64678 5.81579 4.78998 0.000011 0.025831 0.011984 4.61597 11.64635 2.12919 0.032901 0.000458 -0.017428 4.56378 5.81026 3.40154 -0.000530 -0.003759 -0.002036 2.67464 7.80485 6.11754 0.001354 0.018995 -0.023067 2.68538 9.73721 10.18270 -0.010018 -0.017978 -0.000276 4.59174 7.81241 7.51634 -0.005958 0.002202 0.004400 4.59640 9.78833 8.80530 -0.000193 0.016877 -0.019774 2.69492 13.59615 10.32484 0.021786 -0.024208 0.040417 4.59653 13.69431 8.89941 -0.007494 -0.026417 0.009597 2.68787 11.78305 6.07829 -0.009314 -0.079403 0.017167 2.64979 5.80045 10.21655 0.000736 0.003372 0.007217 4.60231 11.77065 7.49300 -0.003594 0.009597 0.011376 4.56412 5.81887 8.82891 0.000020 0.001528 -0.009171 4.52659 16.75412 8.09903 -0.044242 0.116213 -0.000675 2.77048 15.07031 5.60477 -0.127960 0.177387 0.047823 0.86116 14.92773 2.26584 -0.000943 0.023083 -0.019608 2.56444 4.51264 5.85849 0.001638 0.017780 0.001427 0.64605 4.49058 2.34026 0.001347 -0.000748 -0.000767 2.79031 14.91670 0.50726 -0.007258 0.003814 0.021608 0.91779 15.28996 8.44156 0.019407 0.016121 -0.023009 2.56334 4.49615 0.44514 0.000415 -0.003967 0.002158 0.64859 4.54747 7.73805 0.001846 0.002604 0.000228 6.65741 14.98536 5.80684 0.018099 -0.086701 0.040101 4.71629 14.96925 2.29187 0.022582 0.000303 -0.042796 6.39398 4.51790 5.86217 0.001076 -0.003213 -0.000161 4.48062 4.50237 2.33941 0.000124 -0.005689 -0.002214 6.59929 14.93609 0.48052 -0.013670 0.012325 0.019419 4.57658 15.10078 8.08018 -0.081295 0.052251 -0.016544 6.39545 4.49611 0.44335 -0.000062 -0.005712 0.001663 4.47920 4.53154 7.74254 0.003132 -0.004720 -0.001039 0.09268 15.04152 1.62054 -0.005942 -0.011835 0.002290 7.15382 4.43603 6.51504 0.000242 -0.002802 -0.001906 1.40454 4.40064 1.68848 0.001178 -0.001603 0.000512 2.01991 15.04501 1.15147 -0.007452 0.014073 0.009164 0.70022 15.81520 7.63713 0.128841 0.019294 -0.085028 7.15386 4.40441 1.09513 0.001470 -0.002794 -0.001133 1.41133 4.45169 7.09025 0.000039 0.002338 0.001576 7.25043 15.76209 5.69432 -0.017498 0.099726 -0.063928 3.94053 15.06794 1.65176 0.001325 0.023306 -0.004023 3.32369 4.42450 6.51079 0.001179 0.005791 -0.003238 5.23901 4.41130 1.68766 0.001241 -0.003750 -0.001409 5.84027 15.05740 1.14032 -0.005833 0.007621 0.004577 3.32194 4.40742 1.09702 0.001773 -0.002881 -0.000094 5.24027 4.44257 7.09182 0.002372 -0.003578 0.000800 3.34657 19.04514 7.12392 -0.063377 0.462456 0.047993 3.35955 17.43675 7.07632 -0.090460 -0.050384 -0.047595 6.02537 17.20901 7.78734 -0.071529 0.064646 -0.038178 2.10622 17.23528 4.15292 -0.102135 0.038244 0.195957 4.22189 17.19631 9.60349 0.006727 -0.072326 0.070295 1.08383 16.81898 6.24275 -0.119055 -0.155503 0.030638 3.34154 20.03696 7.13969 0.009508 -0.335990 0.000137 4.27130 17.11065 5.06418 -0.047563 -0.320561 -0.147627 ----------------------------------------------------------------------------------- total drift: 0.039629 -0.019960 0.093811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7604876700 eV energy without entropy= -445.6841347422 energy(sigma->0) = -445.73503669 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.169 1.793 6 0.713 0.920 0.154 1.786 7 0.727 0.940 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.937 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.591 0.883 0.456 1.931 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.724 0.917 0.059 1.700 16 0.717 0.912 0.153 1.782 17 0.707 0.911 0.181 1.800 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.910 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.060 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.704 0.926 0.184 1.814 27 0.714 0.915 0.153 1.783 28 0.727 0.941 0.059 1.727 29 0.706 0.913 0.148 1.768 30 0.727 0.935 0.059 1.720 31 0.707 0.916 0.149 1.771 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.717 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.716 0.915 0.154 1.785 37 0.706 0.910 0.175 1.792 38 0.727 0.916 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.951 0.481 2.061 43 1.239 2.957 0.005 4.201 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.194 48 1.240 2.958 0.008 4.206 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.945 0.010 4.198 52 1.247 2.937 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.193 56 1.237 2.970 0.005 4.212 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.140 0.006 0.000 0.146 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.129 0.007 0.000 0.136 74 1.016 2.051 0.006 3.074 75 1.474 3.749 0.006 5.229 76 1.473 3.749 0.005 5.227 77 1.474 3.749 0.006 5.229 78 1.471 3.746 0.003 5.220 79 1.471 3.737 0.006 5.215 80 1.480 3.710 0.004 5.194 -------------------------------------------------- tot 61.80 110.33 5.03 177.17 total amount of memory used by VASP MPI-rank0 810204. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9189. 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): 774.888 User time (sec): 773.128 System time (sec): 1.760 Elapsed time (sec): 775.017 Maximum memory used (kb): 1594912. Average memory used (kb): N/A Minor page faults: 182488 Major page faults: 0 Voluntary context switches: 8620