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 13:59:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.331 0.658 0.528- 76 1.60 43 1.62 78 1.62 74 1.67 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.848 0.537 0.949- 55 1.68 7 2.36 17 2.36 37 2.37 17 0.099 0.542 0.823- 48 1.65 16 2.36 36 2.37 20 2.41 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.41 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.39 27 0.606 0.539 0.309- 52 1.68 5 2.36 26 2.36 30 2.36 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.660 0.743- 77 1.60 75 1.62 56 1.63 74 1.67 43 0.359 0.594 0.519- 11 1.62 26 1.63 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.126 0.599 0.754- 63 0.96 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.594 0.595 0.742- 42 1.63 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.037 0.624 0.731- 48 0.96 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.523- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.450 0.726 0.644- 74 1.10 74 0.454 0.683 0.642- 73 1.10 42 1.67 11 1.67 75 0.802 0.675 0.721- 42 1.62 76 0.363 0.679 0.391- 11 1.60 77 0.557 0.681 0.879- 42 1.60 78 0.125 0.668 0.554- 11 1.62 79 0.443 0.786 0.652- 80 0.572 0.764 0.521- 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) 0.848359710 0.307131080 0.062977230 0.848719740 0.385138350 0.444549070 0.098304560 0.307016840 0.192931920 0.098480910 0.383137230 0.317914900 0.855957260 0.541429990 0.436511230 0.103639780 0.537379420 0.307506850 0.848503860 0.458286190 0.065694620 0.844906430 0.229319390 0.442116590 0.099356870 0.458297170 0.192757820 0.094779120 0.228582550 0.313987320 0.331031240 0.657606610 0.528378080 0.848760510 0.307678930 0.564547880 0.849095990 0.383656400 0.938954920 0.098646640 0.308110600 0.693835660 0.099445680 0.386174610 0.812576390 0.848386960 0.537069660 0.949357810 0.098802910 0.541856090 0.823026450 0.850076740 0.464015940 0.561782870 0.844968550 0.228523120 0.942628460 0.099082390 0.464823820 0.692645640 0.094993400 0.229425430 0.814893140 0.348340090 0.307108180 0.063031600 0.349058910 0.384844850 0.444019350 0.598383580 0.307154280 0.192870980 0.599248530 0.383208860 0.317912820 0.354344620 0.540891570 0.435240940 0.605824670 0.538515400 0.308989940 0.350788100 0.458272540 0.066705600 0.344877960 0.229073610 0.441972550 0.600541930 0.458940040 0.194910930 0.594932920 0.228708910 0.313965830 0.348386460 0.307426130 0.564469460 0.349571970 0.383737250 0.939444160 0.598550760 0.307875470 0.693439890 0.599280370 0.385852460 0.812278300 0.348997010 0.536723870 0.950660640 0.597284640 0.540394400 0.822455530 0.349772930 0.463628720 0.562598500 0.344892500 0.228507570 0.942746920 0.600168880 0.464353490 0.692438540 0.594869250 0.229264980 0.814908330 0.599194600 0.659601380 0.742858440 0.358863400 0.594458370 0.519277880 0.111904980 0.589559160 0.211347760 0.333873170 0.177824010 0.541186560 0.083600520 0.176919320 0.215907250 0.362313530 0.588775760 0.046582750 0.126276880 0.599159290 0.753673710 0.333712120 0.176966160 0.041147460 0.083908250 0.178616850 0.714475930 0.852910040 0.594373970 0.525903980 0.614277680 0.589822440 0.210856500 0.833747190 0.178121840 0.541501430 0.583901740 0.177064010 0.215833910 0.862123360 0.589414020 0.044568810 0.593891160 0.595171220 0.742417720 0.833857400 0.177003430 0.041089910 0.583762130 0.178381200 0.714672540 0.012081060 0.593571940 0.151121190 0.933071720 0.174752870 0.601619240 0.182717680 0.173341190 0.155845650 0.262095040 0.593606330 0.106234940 0.036850440 0.623583450 0.730599740 0.932892620 0.173447030 0.101248250 0.183400290 0.175030750 0.654588550 0.944525110 0.621437270 0.522584410 0.513470690 0.593915830 0.151276450 0.433076540 0.174426590 0.601361100 0.682930480 0.173476770 0.155694220 0.762493890 0.593850250 0.104834180 0.432822350 0.173421570 0.101226220 0.683203260 0.174933110 0.654669850 0.450008650 0.726459400 0.643589990 0.453507950 0.682871440 0.641751940 0.801868350 0.674710980 0.721336670 0.363187700 0.678701190 0.390989900 0.557012940 0.680540700 0.878868530 0.125425380 0.668322400 0.553758370 0.442828700 0.785652360 0.651820950 0.572038350 0.764006510 0.521292790 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) 0.84835971 0.30713108 0.06297723 0.84871974 0.38513835 0.44454907 0.09830456 0.30701684 0.19293192 0.09848091 0.38313723 0.31791490 0.85595726 0.54142999 0.43651123 0.10363978 0.53737942 0.30750685 0.84850386 0.45828619 0.06569462 0.84490643 0.22931939 0.44211659 0.09935687 0.45829717 0.19275782 0.09477912 0.22858255 0.31398732 0.33103124 0.65760661 0.52837808 0.84876051 0.30767893 0.56454788 0.84909599 0.38365640 0.93895492 0.09864664 0.30811060 0.69383566 0.09944568 0.38617461 0.81257639 0.84838696 0.53706966 0.94935781 0.09880291 0.54185609 0.82302645 0.85007674 0.46401594 0.56178287 0.84496855 0.22852312 0.94262846 0.09908239 0.46482382 0.69264564 0.09499340 0.22942543 0.81489314 0.34834009 0.30710818 0.06303160 0.34905891 0.38484485 0.44401935 0.59838358 0.30715428 0.19287098 0.59924853 0.38320886 0.31791282 0.35434462 0.54089157 0.43524094 0.60582467 0.53851540 0.30898994 0.35078810 0.45827254 0.06670560 0.34487796 0.22907361 0.44197255 0.60054193 0.45894004 0.19491093 0.59493292 0.22870891 0.31396583 0.34838646 0.30742613 0.56446946 0.34957197 0.38373725 0.93944416 0.59855076 0.30787547 0.69343989 0.59928037 0.38585246 0.81227830 0.34899701 0.53672387 0.95066064 0.59728464 0.54039440 0.82245553 0.34977293 0.46362872 0.56259850 0.34489250 0.22850757 0.94274692 0.60016888 0.46435349 0.69243854 0.59486925 0.22926498 0.81490833 0.59919460 0.65960138 0.74285844 0.35886340 0.59445837 0.51927788 0.11190498 0.58955916 0.21134776 0.33387317 0.17782401 0.54118656 0.08360052 0.17691932 0.21590725 0.36231353 0.58877576 0.04658275 0.12627688 0.59915929 0.75367371 0.33371212 0.17696616 0.04114746 0.08390825 0.17861685 0.71447593 0.85291004 0.59437397 0.52590398 0.61427768 0.58982244 0.21085650 0.83374719 0.17812184 0.54150143 0.58390174 0.17706401 0.21583391 0.86212336 0.58941402 0.04456881 0.59389116 0.59517122 0.74241772 0.83385740 0.17700343 0.04108991 0.58376213 0.17838120 0.71467254 0.01208106 0.59357194 0.15112119 0.93307172 0.17475287 0.60161924 0.18271768 0.17334119 0.15584565 0.26209504 0.59360633 0.10623494 0.03685044 0.62358345 0.73059974 0.93289262 0.17344703 0.10124825 0.18340029 0.17503075 0.65458855 0.94452511 0.62143727 0.52258441 0.51347069 0.59391583 0.15127645 0.43307654 0.17442659 0.60136110 0.68293048 0.17347677 0.15569422 0.76249389 0.59385025 0.10483418 0.43282235 0.17342157 0.10122622 0.68320326 0.17493311 0.65466985 0.45000865 0.72645940 0.64358999 0.45350795 0.68287144 0.64175194 0.80186835 0.67471098 0.72133667 0.36318770 0.67870119 0.39098990 0.55701294 0.68054070 0.87886853 0.12542538 0.66832240 0.55375837 0.44282870 0.78565236 0.65182095 0.57203835 0.76400651 0.52129279 position of ions in cartesian coordinates (Angst): 6.50106529 7.77846316 0.68250062 6.50382424 9.75409088 4.81769385 0.75331767 7.77556989 2.09085338 0.75466906 9.70341011 3.44532643 6.55928608 13.71236421 4.73058569 0.79420200 13.60977867 3.33253169 6.50216993 11.60664771 0.71194968 6.47460246 5.80778874 4.79133244 0.76138163 11.60692579 2.08896661 0.72630187 5.78912738 3.40276222 2.53672550 16.65467653 5.72617063 6.50413666 7.79233812 6.11815216 6.50670748 9.71655872 10.17569860 0.75593907 7.80327068 7.51927744 0.76206219 9.78033541 8.80610161 6.50127411 13.60193362 10.28843742 0.75713658 13.72315571 8.91935163 6.51422307 11.75176050 6.08818703 6.47507850 5.78762224 10.21550970 0.75927826 11.77222103 7.50638089 0.72794392 5.81047433 8.83120883 2.66936494 7.77788319 0.68308984 2.67487333 9.74665764 4.81195314 4.58547321 7.77905073 2.09019296 4.59210141 9.70522423 3.44530389 2.71537826 13.69872808 4.71681923 4.64249503 13.63854872 3.34860432 2.68812429 11.60630200 0.72290593 2.64283430 5.80156406 4.78977144 4.60201286 11.62320724 2.11230043 4.55903046 5.79232760 3.40252933 2.66972028 7.78593565 6.11730230 2.67880496 9.71860634 10.18100062 4.58675433 7.79731573 7.51498838 4.59234540 9.77217657 8.80287113 2.67439899 13.59317608 10.30255653 4.57705192 13.68613665 8.91316442 2.68034494 11.74195369 6.09702622 2.64294572 5.78722842 10.21679349 4.59915414 11.76030936 7.50413649 4.55854255 5.80641074 8.83137345 4.59168814 16.70519647 8.05055006 2.75000612 15.05537157 5.62754940 0.85753905 14.93129320 2.29043063 2.55850349 4.50360644 5.86497946 0.64063914 4.48069408 2.33984300 2.77644481 14.91145265 0.50482937 0.96767236 15.17442801 8.16775795 2.55726935 4.48188036 0.44592572 0.64299731 4.52368607 7.74296142 6.53593493 15.05323404 5.69935817 4.70727129 14.93796108 2.28510671 6.38908809 4.51114934 5.86839179 4.47449742 4.48435853 2.33904820 6.60653752 14.92761735 0.48300378 4.55104735 15.07342535 8.04577386 6.38993264 4.48282427 0.44530204 4.47342758 4.51771795 7.74509213 0.09257837 15.03292167 1.63773963 7.15022190 4.42582614 6.51990412 1.40018385 4.39007365 1.68893983 2.00846050 15.03379263 1.15129567 0.28238861 15.79299917 7.91769934 7.14884944 4.39275417 1.09725361 1.40541476 4.43286378 7.09394631 7.23799037 15.73864459 5.66338312 3.93477724 15.04163109 1.63942222 3.31870883 4.41756270 6.51710659 5.23336456 4.39350737 1.68729874 5.84306693 15.03997020 1.13611527 3.31676095 4.39210937 1.09701486 5.23545490 4.43039093 7.09482738 3.44846129 18.39845606 6.97475206 3.47527677 17.29453866 6.95483263 6.14479735 17.08786522 7.81731304 2.78314366 17.18892208 4.23725920 4.26844586 17.23550988 9.52452677 0.96114723 16.92606677 6.00122343 3.39344061 19.89758880 7.06395311 4.38358708 19.34938167 5.64938550 -------------------------------------------------------------------------------------------------------- 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 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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 2361 Maximum index for augmentation-charges 4211 (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) : 0.2099010E+04 (-0.1160030E+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 = 22473.22216718 -Hartree energ DENC = -36654.87275731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79066908 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00906941 eigenvalues EBANDS = -529.22639706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.01010418 eV energy without entropy = 2099.00103477 energy(sigma->0) = 2099.00708105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2236382E+04 (-0.2146358E+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 = 22473.22216718 -Hartree energ DENC = -36654.87275731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79066908 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01085002 eigenvalues EBANDS = -2765.61047113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.37218928 eV energy without entropy = -137.38303930 energy(sigma->0) = -137.37580596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3266272E+03 (-0.3213669E+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 = 22473.22216718 -Hartree energ DENC = -36654.87275731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79066908 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03215563 eigenvalues EBANDS = -3092.19468616 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.99940996 eV energy without entropy = -463.96725433 energy(sigma->0) = -463.98869142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1318869E+02 (-0.1313664E+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 = 22473.22216718 -Hartree energ DENC = -36654.87275731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79066908 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03044438 eigenvalues EBANDS = -3105.38508710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.18809964 eV energy without entropy = -477.15765527 energy(sigma->0) = -477.17795152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4761590E+00 (-0.4759086E+00) number of electron 325.9999970 magnetization augmentation part 12.3273717 magnetization Broyden mixing: rms(total) = 0.43292E+01 rms(broyden)= 0.43261E+01 rms(prec ) = 0.45296E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -36654.87275731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79066908 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03053106 eigenvalues EBANDS = -3105.86115945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.66425868 eV energy without entropy = -477.63372762 energy(sigma->0) = -477.65408166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2571408E+02 (-0.1467886E+02) number of electron 326.0000053 magnetization augmentation part 7.9051916 magnetization Broyden mixing: rms(total) = 0.41763E+01 rms(broyden)= 0.41742E+01 rms(prec ) = 0.45806E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5292 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37044.92678552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.86994927 PAW double counting = 19970.94513945 -19302.43391969 entropy T*S EENTRO = 0.01931118 eigenvalues EBANDS = -2710.52791898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.95018290 eV energy without entropy = -451.96949408 energy(sigma->0) = -451.95661996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2226319E+01 (-0.1296462E+02) number of electron 325.9999965 magnetization augmentation part 9.6064445 magnetization Broyden mixing: rms(total) = 0.21894E+01 rms(broyden)= 0.21864E+01 rms(prec ) = 0.23256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 1.1601 0.3576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37079.86427245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44253531 PAW double counting = 23506.63802269 -22836.22637089 entropy T*S EENTRO = -0.02204904 eigenvalues EBANDS = -2678.24840926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.17650226 eV energy without entropy = -454.15445322 energy(sigma->0) = -454.16915258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.6473205E+01 (-0.9857970E+00) number of electron 325.9999971 magnetization augmentation part 9.6508338 magnetization Broyden mixing: rms(total) = 0.13623E+01 rms(broyden)= 0.13622E+01 rms(prec ) = 0.14962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1145 0.3989 0.9539 1.9905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37129.26527303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.27249117 PAW double counting = 29066.07337609 -28396.59409883 entropy T*S EENTRO = -0.01228617 eigenvalues EBANDS = -2626.28154797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.70329736 eV energy without entropy = -447.69101119 energy(sigma->0) = -447.69920197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1061288E+01 (-0.1643056E+01) number of electron 326.0000016 magnetization augmentation part 8.8332955 magnetization Broyden mixing: rms(total) = 0.12044E+01 rms(broyden)= 0.11942E+01 rms(prec ) = 0.12619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 1.9719 0.9676 0.3887 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37155.36937025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54534213 PAW double counting = 34846.86472406 -34178.56164306 entropy T*S EENTRO = 0.02168215 eigenvalues EBANDS = -2604.24678603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.64200962 eV energy without entropy = -446.66369177 energy(sigma->0) = -446.64923700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.8206409E+00 (-0.4135892E+00) number of electron 326.0000014 magnetization augmentation part 8.8375756 magnetization Broyden mixing: rms(total) = 0.10728E+01 rms(broyden)= 0.10719E+01 rms(prec ) = 0.11247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8337 1.9260 0.9659 0.3975 0.4395 0.4395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37157.09690168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56547711 PAW double counting = 34945.91775635 -34277.37070495 entropy T*S EENTRO = 0.03006075 eigenvalues EBANDS = -2601.97109766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82136869 eV energy without entropy = -445.85142944 energy(sigma->0) = -445.83138894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.5151863E+00 (-0.3411386E-01) number of electron 326.0000017 magnetization augmentation part 8.8491772 magnetization Broyden mixing: rms(total) = 0.97730E+00 rms(broyden)= 0.97697E+00 rms(prec ) = 0.10358E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9167 1.6469 1.0834 1.0834 0.9268 0.3994 0.3605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37156.14145412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.44569467 PAW double counting = 34667.23051126 -33998.42722552 entropy T*S EENTRO = 0.00677423 eigenvalues EBANDS = -2602.52452428 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30618236 eV energy without entropy = -445.31295659 energy(sigma->0) = -445.30844043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.7555930E+00 (-0.7524585E+00) number of electron 325.9999973 magnetization augmentation part 9.6509202 magnetization Broyden mixing: rms(total) = 0.10518E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.11640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 2.1992 1.0276 1.0276 0.7851 0.7851 0.3846 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37158.08597547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.59158703 PAW double counting = 33543.36510663 -32873.78892247 entropy T*S EENTRO = 0.01097365 eigenvalues EBANDS = -2599.74740010 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.55058935 eV energy without entropy = -444.56156300 energy(sigma->0) = -444.55424724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1639162E+00 (-0.5918421E+00) number of electron 326.0000013 magnetization augmentation part 8.9347346 magnetization Broyden mixing: rms(total) = 0.60452E+00 rms(broyden)= 0.59018E+00 rms(prec ) = 0.64540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8989 2.2875 1.1455 1.1455 0.7447 0.5715 0.5715 0.3846 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37158.94237453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12852828 PAW double counting = 34728.61274982 -34059.23509324 entropy T*S EENTRO = 0.00656370 eigenvalues EBANDS = -2600.06108858 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38667318 eV energy without entropy = -444.39323688 energy(sigma->0) = -444.38886108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.3889388E+00 (-0.1095057E+00) number of electron 326.0000003 magnetization augmentation part 9.1181832 magnetization Broyden mixing: rms(total) = 0.12927E+00 rms(broyden)= 0.12793E+00 rms(prec ) = 0.13592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 2.3280 1.2058 1.2058 1.0287 0.5848 0.5848 0.6757 0.3469 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37162.35501824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02390777 PAW double counting = 34572.60837122 -33903.08897470 entropy T*S EENTRO = -0.02761684 eigenvalues EBANDS = -2596.26244494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99773434 eV energy without entropy = -443.97011750 energy(sigma->0) = -443.98852873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2970826E-01 (-0.8162035E-02) number of electron 325.9999997 magnetization augmentation part 9.2347366 magnetization Broyden mixing: rms(total) = 0.18766E+00 rms(broyden)= 0.18594E+00 rms(prec ) = 0.19938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 2.3242 1.5505 1.5505 0.8555 0.8187 0.8187 0.5676 0.5676 0.3486 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37164.08392555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03203115 PAW double counting = 34671.02328698 -34001.47322453 entropy T*S EENTRO = -0.06002939 eigenvalues EBANDS = -2594.56962265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02744259 eV energy without entropy = -443.96741320 energy(sigma->0) = -444.00743280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.8137231E-02 (-0.2276084E-02) number of electron 325.9999999 magnetization augmentation part 9.2101508 magnetization Broyden mixing: rms(total) = 0.11765E+00 rms(broyden)= 0.11763E+00 rms(prec ) = 0.12834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0289 2.3117 1.8522 1.8522 0.9282 0.9282 0.9695 0.5530 0.5530 0.6437 0.3775 0.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37167.54716809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16484488 PAW double counting = 34815.76155278 -34146.23373365 entropy T*S EENTRO = -0.05527408 eigenvalues EBANDS = -2591.22984304 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03557983 eV energy without entropy = -443.98030574 energy(sigma->0) = -444.01715513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.3700276E-02 (-0.5283063E-03) number of electron 325.9999998 magnetization augmentation part 9.2254189 magnetization Broyden mixing: rms(total) = 0.13667E+00 rms(broyden)= 0.13662E+00 rms(prec ) = 0.15176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0588 2.3456 1.8926 1.5559 1.5559 1.0581 0.8619 0.8619 0.5668 0.5668 0.7131 0.3780 0.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37169.72330996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24953181 PAW double counting = 34869.51102927 -34199.97346860 entropy T*S EENTRO = -0.05880681 eigenvalues EBANDS = -2589.14829719 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03928010 eV energy without entropy = -443.98047329 energy(sigma->0) = -444.01967783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.7202342E-02 (-0.5345699E-03) number of electron 326.0000002 magnetization augmentation part 9.1483147 magnetization Broyden mixing: rms(total) = 0.43657E-01 rms(broyden)= 0.40154E-01 rms(prec ) = 0.44560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0790 2.5348 1.8325 1.8325 1.6582 1.1430 0.9558 0.9558 0.5711 0.5711 0.6225 0.6225 0.3780 0.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37170.26390521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32563326 PAW double counting = 34885.61072813 -34216.08156688 entropy T*S EENTRO = -0.03446856 eigenvalues EBANDS = -2588.69253989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03207776 eV energy without entropy = -443.99760920 energy(sigma->0) = -444.02058824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.8581992E-02 (-0.2888725E-03) number of electron 326.0000001 magnetization augmentation part 9.1563700 magnetization Broyden mixing: rms(total) = 0.18348E-01 rms(broyden)= 0.18316E-01 rms(prec ) = 0.20321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1021 2.7531 2.5773 1.4125 1.4125 1.0520 1.0520 1.0024 1.0024 0.5709 0.5709 0.6485 0.6485 0.3489 0.3780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37171.45244578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36756202 PAW double counting = 34904.10580497 -34234.58005431 entropy T*S EENTRO = -0.03824633 eigenvalues EBANDS = -2587.54732170 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04065975 eV energy without entropy = -444.00241342 energy(sigma->0) = -444.02791097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1749393E-02 (-0.6081473E-04) number of electron 326.0000000 magnetization augmentation part 9.1776209 magnetization Broyden mixing: rms(total) = 0.31610E-01 rms(broyden)= 0.31259E-01 rms(prec ) = 0.35222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.7503 2.2929 1.6286 1.6286 1.1855 1.1855 0.9195 0.9195 0.9211 0.5718 0.5718 0.6506 0.6506 0.3780 0.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37172.10656009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36588097 PAW double counting = 34902.77321061 -34233.24727608 entropy T*S EENTRO = -0.04561823 eigenvalues EBANDS = -2586.88608771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04240914 eV energy without entropy = -443.99679092 energy(sigma->0) = -444.02720307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1511139E-03 (-0.4305990E-04) number of electron 326.0000001 magnetization augmentation part 9.1634815 magnetization Broyden mixing: rms(total) = 0.57038E-02 rms(broyden)= 0.49983E-02 rms(prec ) = 0.60340E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 2.7351 2.0326 1.5598 1.5598 1.2313 1.1287 1.1287 0.9712 0.9712 0.5720 0.5720 0.3489 0.3780 0.6560 0.6251 0.6251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37172.16970314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37271116 PAW double counting = 34905.96518347 -34236.44499124 entropy T*S EENTRO = -0.04019749 eigenvalues EBANDS = -2586.82960440 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04256026 eV energy without entropy = -444.00236277 energy(sigma->0) = -444.02916110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1483098E-02 (-0.1313296E-04) number of electron 326.0000001 magnetization augmentation part 9.1688106 magnetization Broyden mixing: rms(total) = 0.10123E-01 rms(broyden)= 0.10091E-01 rms(prec ) = 0.11553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2060 3.5265 2.5190 2.5190 1.3740 1.3740 1.1159 1.1159 1.1503 0.9294 0.9294 0.5721 0.5721 0.3489 0.3780 0.7672 0.6549 0.6549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37172.49844556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37803091 PAW double counting = 34905.07416652 -34235.55632117 entropy T*S EENTRO = -0.04217359 eigenvalues EBANDS = -2586.50334184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04404336 eV energy without entropy = -444.00186977 energy(sigma->0) = -444.02998549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1963221E-02 (-0.5058391E-04) number of electron 326.0000001 magnetization augmentation part 9.1588543 magnetization Broyden mixing: rms(total) = 0.11262E-01 rms(broyden)= 0.11076E-01 rms(prec ) = 0.12239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2053 3.9938 2.6500 2.2119 1.5270 1.5270 1.1080 1.1080 1.1756 0.5720 0.5720 0.8260 0.8260 0.3489 0.3780 0.8873 0.6973 0.6430 0.6430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37173.17926143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39519142 PAW double counting = 34909.35727024 -34239.84412660 entropy T*S EENTRO = -0.03874842 eigenvalues EBANDS = -2585.84037315 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04600658 eV energy without entropy = -444.00725816 energy(sigma->0) = -444.03309044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2679570E-03 (-0.9950970E-05) number of electron 326.0000001 magnetization augmentation part 9.1629513 magnetization Broyden mixing: rms(total) = 0.33718E-02 rms(broyden)= 0.33323E-02 rms(prec ) = 0.35751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 4.3837 2.7340 2.3865 1.5300 1.5300 1.0218 1.0218 0.8600 0.8600 0.9623 0.9623 0.5720 0.5720 0.3489 0.3780 0.8703 0.7505 0.6450 0.6450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37173.27349945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39083991 PAW double counting = 34907.52801659 -34238.01418792 entropy T*S EENTRO = -0.04016661 eigenvalues EBANDS = -2585.74131845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04627453 eV energy without entropy = -444.00610792 energy(sigma->0) = -444.03288566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.2348548E-03 (-0.4347396E-05) number of electron 326.0000001 magnetization augmentation part 9.1652448 magnetization Broyden mixing: rms(total) = 0.27937E-02 rms(broyden)= 0.27421E-02 rms(prec ) = 0.30557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 5.3114 2.6413 2.4896 1.7207 1.7207 1.1315 1.1315 1.1078 1.1078 0.9957 0.8942 0.8942 0.5720 0.5720 0.3489 0.3780 0.7735 0.7735 0.6434 0.6434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37173.31965758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38847577 PAW double counting = 34905.58694916 -34236.07263056 entropy T*S EENTRO = -0.04086007 eigenvalues EBANDS = -2585.69282750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04650939 eV energy without entropy = -444.00564932 energy(sigma->0) = -444.03288937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2258088E-03 (-0.5090117E-05) number of electron 326.0000001 magnetization augmentation part 9.1624399 magnetization Broyden mixing: rms(total) = 0.44335E-02 rms(broyden)= 0.43952E-02 rms(prec ) = 0.48396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 5.6816 2.8755 2.4009 1.6316 1.6316 1.3069 1.3069 1.1198 1.1198 0.5720 0.5720 0.3489 0.3780 0.7827 0.7827 0.8435 0.8435 0.8003 0.8003 0.6423 0.6423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37173.36875959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38775440 PAW double counting = 34906.79855820 -34237.28355876 entropy T*S EENTRO = -0.03980559 eigenvalues EBANDS = -2585.64496524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04673520 eV energy without entropy = -444.00692961 energy(sigma->0) = -444.03346667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.4993754E-04 (-0.1199527E-05) number of electron 326.0000001 magnetization augmentation part 9.1649010 magnetization Broyden mixing: rms(total) = 0.16954E-02 rms(broyden)= 0.16378E-02 rms(prec ) = 0.17851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 6.5743 2.8453 2.3824 2.3824 1.4226 1.4226 1.0616 1.0616 1.1792 1.0248 1.0248 0.9052 0.9052 0.5720 0.5720 0.3489 0.3780 0.8731 0.7566 0.7566 0.6401 0.6401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37173.36979567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38485510 PAW double counting = 34904.28723197 -34234.77093515 entropy T*S EENTRO = -0.04068228 eigenvalues EBANDS = -2585.64150049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04678514 eV energy without entropy = -444.00610285 energy(sigma->0) = -444.03322437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.5459535E-04 (-0.1097161E-05) number of electron 326.0000001 magnetization augmentation part 9.1640292 magnetization Broyden mixing: rms(total) = 0.94361E-03 rms(broyden)= 0.93177E-03 rms(prec ) = 0.10421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 6.8342 2.8991 2.4627 2.4627 1.4545 1.4545 1.3986 1.0824 1.0824 0.9754 0.9754 0.5720 0.5720 0.3489 0.3780 0.8203 0.8203 0.8658 0.8658 0.7334 0.7334 0.6389 0.6389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37173.37048950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38415865 PAW double counting = 34904.27150436 -34234.75443306 entropy T*S EENTRO = -0.04032567 eigenvalues EBANDS = -2585.64129590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04683973 eV energy without entropy = -444.00651406 energy(sigma->0) = -444.03339784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2140942E-04 (-0.4544160E-06) number of electron 326.0000001 magnetization augmentation part 9.1642865 magnetization Broyden mixing: rms(total) = 0.36724E-03 rms(broyden)= 0.36379E-03 rms(prec ) = 0.39990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 7.1045 2.8285 2.5653 2.5653 1.5204 1.5204 1.5059 1.0460 1.0460 0.9673 0.9673 0.9286 0.9286 1.0247 0.5720 0.5720 0.3489 0.3780 0.8329 0.8329 0.7364 0.7364 0.6373 0.6373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37173.38496140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38418982 PAW double counting = 34904.31994242 -34234.80279997 entropy T*S EENTRO = -0.04044382 eigenvalues EBANDS = -2585.62682958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04686114 eV energy without entropy = -444.00641732 energy(sigma->0) = -444.03337987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1954738E-04 (-0.1877345E-06) number of electron 326.0000001 magnetization augmentation part 9.1644141 magnetization Broyden mixing: rms(total) = 0.25522E-03 rms(broyden)= 0.25209E-03 rms(prec ) = 0.27873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 7.2364 2.8290 2.8290 2.4138 1.5368 1.5368 1.1313 1.1313 1.3787 1.0280 1.0280 0.9580 0.9580 0.9194 0.9194 0.5720 0.5720 0.3489 0.3780 0.8620 0.8620 0.7393 0.7393 0.6383 0.6383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37173.39496700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38427230 PAW double counting = 34904.43380319 -34234.91659685 entropy T*S EENTRO = -0.04048952 eigenvalues EBANDS = -2585.61694420 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04688069 eV energy without entropy = -444.00639117 energy(sigma->0) = -444.03338418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8961695E-05 (-0.1441682E-06) number of electron 326.0000001 magnetization augmentation part 9.1644141 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.22216718 -Hartree energ DENC = -37173.40211692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38444697 PAW double counting = 34904.53617113 -34235.01912074 entropy T*S EENTRO = -0.04050235 eigenvalues EBANDS = -2585.60980913 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04688965 eV energy without entropy = -444.00638730 energy(sigma->0) = -444.03338887 -------------------------------------------------------------------------------------------------------- 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 -89.7622 2 -89.7966 3 -89.7629 4 -89.7690 5 -89.9022 6 -89.9221 7 -89.6460 8 -90.1105 9 -89.6479 10 -90.1029 11 -90.3255 12 -89.7400 13 -89.7724 14 -89.7490 15 -89.8231 16 -89.8992 17 -89.9106 18 -89.7433 19 -90.0982 20 -89.7553 21 -90.1093 22 -89.7610 23 -89.8139 24 -89.7625 25 -89.7634 26 -90.0218 27 -89.9020 28 -89.6135 29 -90.1142 30 -89.6383 31 -90.1033 32 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----------------------------------------------------------------------------------- 6.50107 7.77846 0.68250 -0.001491 -0.003062 -0.000341 6.50382 9.75409 4.81769 0.005368 -0.004077 0.014571 0.75332 7.77557 2.09085 -0.000648 -0.002327 -0.000190 0.75467 9.70341 3.44533 0.004066 0.001233 -0.010898 6.55929 13.71236 4.73059 -0.015213 0.011122 0.024015 0.79420 13.60978 3.33253 0.044291 0.071880 0.015599 6.50217 11.60665 0.71195 0.040964 0.052292 -0.051920 6.47460 5.80779 4.79133 0.001887 -0.008421 0.011022 0.76138 11.60693 2.08897 0.022980 0.015362 0.032693 0.72630 5.78913 3.40276 0.002344 -0.006090 -0.011207 2.53673 16.65468 5.72617 0.401370 0.544795 0.074098 6.50414 7.79234 6.11815 -0.001630 0.001306 -0.002352 6.50671 9.71656 10.17570 -0.004503 -0.019922 0.014808 0.75594 7.80327 7.51928 0.001959 0.002455 -0.006817 0.76206 9.78034 8.80610 0.003521 0.031672 -0.012840 6.50127 13.60193 10.28844 0.067811 0.079266 -0.030502 0.75714 13.72316 8.91935 0.071413 -0.076597 0.024884 6.51422 11.75176 6.08819 0.006458 0.006584 0.031119 6.47508 5.78762 10.21551 -0.001154 -0.005168 0.016501 0.75928 11.77222 7.50638 0.005601 0.094395 0.047358 0.72794 5.81047 8.83121 0.001478 -0.014842 -0.003890 2.66936 7.77788 0.68309 0.002319 -0.001528 0.000305 2.67487 9.74666 4.81195 -0.006559 0.053169 0.029069 4.58547 7.77905 2.09019 0.000645 -0.012500 -0.001071 4.59210 9.70522 3.44530 -0.004859 -0.007772 -0.012085 2.71538 13.69873 4.71682 0.009765 -0.326790 -0.190719 4.64250 13.63855 3.34860 -0.032537 0.044572 -0.000661 2.68812 11.60630 0.72291 -0.022621 0.019462 -0.039047 2.64283 5.80156 4.78977 0.003768 -0.002645 0.007901 4.60201 11.62321 2.11230 -0.007591 0.008857 -0.003788 4.55903 5.79233 3.40253 0.001298 -0.007634 -0.011643 2.66972 7.78594 6.11730 0.005131 0.021488 -0.007551 2.67880 9.71861 10.18100 -0.002060 -0.013575 0.010019 4.58675 7.79732 7.51499 0.000507 0.004697 0.007465 4.59235 9.77218 8.80287 -0.004811 0.007983 -0.010684 2.67440 13.59318 10.30256 -0.032227 0.049398 0.032146 4.57705 13.68614 8.91316 -0.013516 -0.126045 0.077174 2.68034 11.74195 6.09703 -0.016654 0.098740 -0.005429 2.64295 5.78723 10.21679 0.003557 -0.007567 0.013745 4.59915 11.76031 7.50414 -0.014342 -0.000064 -0.002497 4.55854 5.80641 8.83137 0.004739 -0.005434 -0.011163 4.59169 16.70520 8.05055 -0.080826 0.067370 -0.033666 2.75001 15.05537 5.62755 -0.128663 -0.688215 0.140092 0.85754 14.93129 2.29043 -0.017545 -0.018982 0.037045 2.55850 4.50361 5.86498 0.005656 0.001313 -0.002534 0.64064 4.48069 2.33984 0.007403 -0.002205 0.005829 2.77644 14.91145 0.50483 -0.018714 -0.037683 -0.008260 0.96767 15.17443 8.16776 0.718320 -0.733507 0.245315 2.55727 4.48188 0.44593 0.005830 -0.003570 -0.005862 0.64300 4.52369 7.74296 0.005276 -0.007389 0.004089 6.53593 15.05323 5.69936 0.003420 -0.093663 -0.034112 4.70727 14.93796 2.28511 0.010561 -0.013528 0.022247 6.38909 4.51115 5.86839 0.005873 0.000710 -0.005574 4.47450 4.48436 2.33905 0.006789 -0.002101 0.006860 6.60654 14.92762 0.48300 -0.012442 -0.018932 -0.024614 4.55105 15.07343 8.04577 0.063358 -0.314479 0.075993 6.38993 4.48282 0.44530 0.007146 -0.003131 -0.007168 4.47343 4.51772 7.74509 0.006457 -0.003318 0.005256 0.09258 15.03292 1.63774 -0.004051 -0.023926 0.006483 7.15022 4.42583 6.51990 -0.002483 0.004186 -0.004252 1.40018 4.39007 1.68894 -0.003826 0.003986 0.003452 2.00846 15.03379 1.15130 0.034965 -0.009002 -0.022717 0.28239 15.79300 7.91770 -0.837407 0.590501 -0.149448 7.14885 4.39275 1.09725 -0.003305 0.003871 -0.004148 1.40541 4.43286 7.09395 -0.000281 0.000217 -0.000048 7.23799 15.73864 5.66338 -0.063978 0.032800 -0.056492 3.93478 15.04163 1.63942 -0.007310 -0.014110 0.031169 3.31871 4.41756 6.51711 0.000053 0.005027 -0.002819 5.23336 4.39351 1.68730 -0.002975 0.005535 0.004442 5.84307 15.03997 1.13612 -0.025102 0.020182 0.022371 3.31676 4.39211 1.09701 -0.002702 0.004884 -0.002404 5.23545 4.43039 7.09483 -0.001609 0.001633 0.002376 3.44846 18.39846 6.97475 -0.105589 -0.992372 0.088827 3.47528 17.29454 6.95483 -0.096531 0.833812 -0.025037 6.14480 17.08787 7.81731 -0.222470 0.006731 0.012832 2.78314 17.18892 4.23726 -0.101483 0.135423 0.207584 4.26845 17.23551 9.52453 0.138518 -0.026987 0.021015 0.96115 16.92607 6.00122 -0.074763 -0.002257 -0.237317 3.39344 19.89759 7.06395 0.319331 0.021706 -0.448146 4.38359 19.34938 5.64939 -0.055731 0.700799 0.074142 ----------------------------------------------------------------------------------- total drift: -0.007332 0.013863 -0.015660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0468896490 eV energy without entropy= -444.0063873023 energy(sigma->0) = -444.03338887 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.061 1.711 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.922 0.164 1.791 6 0.710 0.923 0.151 1.783 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.630 0.960 0.488 2.077 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.925 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.711 0.922 0.151 1.784 17 0.705 0.916 0.166 1.787 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.912 0.054 1.693 21 0.706 0.916 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.707 25 0.723 0.934 0.063 1.719 26 0.703 0.919 0.173 1.795 27 0.711 0.920 0.152 1.782 28 0.726 0.940 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.711 0.924 0.151 1.786 37 0.703 0.920 0.173 1.796 38 0.725 0.915 0.055 1.695 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.148 1.770 42 0.628 0.956 0.486 2.071 43 1.236 2.988 0.005 4.230 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.243 2.959 0.010 4.212 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.942 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.236 2.979 0.005 4.221 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.153 0.006 0.000 0.160 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.128 0.004 0.000 0.132 74 0.962 2.254 0.007 3.223 75 1.472 3.751 0.005 5.228 76 1.474 3.748 0.006 5.228 77 1.474 3.750 0.006 5.230 78 1.471 3.757 0.005 5.233 79 1.499 3.572 0.002 5.073 80 1.501 3.556 0.002 5.059 -------------------------------------------------- tot 61.82 110.39 5.02 177.23 total amount of memory used by VASP MPI-rank0 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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): 811.526 User time (sec): 809.630 System time (sec): 1.896 Elapsed time (sec): 811.651 Maximum memory used (kb): 1582880. Average memory used (kb): N/A Minor page faults: 192348 Major page faults: 0 Voluntary context switches: 8700