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 12:19:28 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 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.306- 44 1.68 5 2.35 26 2.35 9 2.35 7 0.847 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.329 0.658 0.522- 76 1.60 43 1.64 78 1.64 74 1.72 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 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.100 0.541 0.825- 48 1.64 16 2.34 36 2.36 20 2.42 18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.42 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.352 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.39 27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 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 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.599 0.540 0.824- 56 1.66 36 2.35 16 2.35 40 2.39 38 0.351 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.62 74 1.75 43 0.350 0.593 0.521- 11 1.64 26 1.67 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 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.123 0.601 0.771- 63 0.98 17 1.64 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 0.860 0.593 0.532- 66 0.98 5 1.66 52 0.615 0.591 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.593 0.596 0.742- 42 1.62 37 1.66 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.066 0.626 0.714- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.948 0.621 0.527- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.440 0.749 0.650- 79 0.97 74 0.463 0.686 0.633- 11 1.72 42 1.75 75 0.800 0.679 0.720- 42 1.60 76 0.316 0.678 0.383- 11 1.60 77 0.546 0.681 0.876- 42 1.60 78 0.129 0.667 0.573- 11 1.64 79 0.434 0.787 0.663- 73 0.97 80 0.575 0.710 0.502- 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) 0.848942500 0.307549380 0.062925780 0.849494720 0.385235460 0.444470120 0.098829480 0.307321850 0.192488860 0.098943860 0.383407940 0.317654900 0.858211070 0.541867190 0.437037680 0.102780660 0.537454980 0.306320870 0.847399090 0.458889640 0.066399450 0.845284020 0.229659620 0.442011860 0.099298930 0.458472930 0.191978470 0.095119390 0.228905240 0.314007410 0.329171350 0.657787140 0.522412900 0.849339900 0.307961670 0.564946420 0.849287450 0.384241260 0.939113170 0.099077710 0.308838380 0.694074950 0.100047890 0.387173140 0.812703060 0.850018310 0.537151250 0.948979010 0.100185800 0.541269520 0.824940170 0.850869380 0.464113970 0.561466020 0.845330580 0.228887750 0.942477800 0.100018780 0.465132470 0.690612350 0.095434950 0.229962120 0.815033110 0.348955980 0.307549030 0.063041470 0.349588760 0.384756030 0.443640370 0.598998560 0.307709960 0.192448020 0.599982120 0.383798050 0.317923100 0.352164520 0.539315770 0.432811150 0.606838610 0.539973250 0.310714270 0.352552320 0.458748960 0.068004700 0.345122370 0.229366860 0.441839040 0.601125600 0.460122900 0.197207630 0.595248090 0.229215090 0.314093970 0.348627880 0.307654520 0.564866040 0.350376810 0.384314750 0.939635960 0.598936020 0.308272190 0.693259350 0.599737770 0.386332400 0.812164690 0.351225660 0.536903150 0.950818280 0.599173860 0.540019570 0.823964070 0.350749140 0.463175820 0.562544360 0.345370760 0.228893910 0.942633680 0.600964870 0.464680690 0.691078220 0.595286180 0.229629400 0.814933350 0.604286000 0.659645500 0.743765540 0.349771830 0.593484570 0.521179640 0.112271190 0.589736150 0.210516700 0.334276700 0.177950960 0.540736380 0.083998010 0.177178270 0.215976810 0.363126810 0.589197770 0.046460850 0.122857350 0.601340340 0.770926920 0.334171030 0.177323130 0.041073850 0.084370900 0.179237770 0.714234650 0.860082790 0.593221680 0.532444190 0.614771060 0.590836930 0.210798440 0.834082250 0.178325900 0.541121730 0.584384360 0.177543210 0.215896450 0.862427640 0.589822910 0.043831990 0.592504020 0.595678130 0.742482890 0.834268400 0.177334410 0.040958250 0.584171530 0.178763380 0.714536350 0.012691970 0.593754820 0.150104600 0.933316290 0.175086100 0.601331390 0.183040300 0.173689480 0.155837040 0.262806200 0.593691580 0.106115730 0.065857130 0.626132630 0.713823710 0.933262330 0.173838780 0.101154200 0.183870480 0.175600590 0.654369640 0.947908450 0.621081950 0.527416640 0.514212100 0.594411150 0.150631960 0.433350280 0.174633840 0.601012740 0.683370910 0.174002880 0.155717140 0.763253840 0.593781090 0.104662380 0.433245320 0.173890250 0.101206410 0.683549240 0.175363370 0.654477530 0.439650310 0.749268160 0.650112200 0.462522470 0.685726820 0.632735940 0.800253030 0.678624460 0.719899510 0.316245990 0.678173620 0.383125870 0.545900140 0.681019240 0.876418960 0.129058870 0.667153910 0.572548850 0.433817630 0.787145650 0.662960020 0.574925830 0.710027770 0.501971130 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) 0.84894250 0.30754938 0.06292578 0.84949472 0.38523546 0.44447012 0.09882948 0.30732185 0.19248886 0.09894386 0.38340794 0.31765490 0.85821107 0.54186719 0.43703768 0.10278066 0.53745498 0.30632087 0.84739909 0.45888964 0.06639945 0.84528402 0.22965962 0.44201186 0.09929893 0.45847293 0.19197847 0.09511939 0.22890524 0.31400741 0.32917135 0.65778714 0.52241290 0.84933990 0.30796167 0.56494642 0.84928745 0.38424126 0.93911317 0.09907771 0.30883838 0.69407495 0.10004789 0.38717314 0.81270306 0.85001831 0.53715125 0.94897901 0.10018580 0.54126952 0.82494017 0.85086938 0.46411397 0.56146602 0.84533058 0.22888775 0.94247780 0.10001878 0.46513247 0.69061235 0.09543495 0.22996212 0.81503311 0.34895598 0.30754903 0.06304147 0.34958876 0.38475603 0.44364037 0.59899856 0.30770996 0.19244802 0.59998212 0.38379805 0.31792310 0.35216452 0.53931577 0.43281115 0.60683861 0.53997325 0.31071427 0.35255232 0.45874896 0.06800470 0.34512237 0.22936686 0.44183904 0.60112560 0.46012290 0.19720763 0.59524809 0.22921509 0.31409397 0.34862788 0.30765452 0.56486604 0.35037681 0.38431475 0.93963596 0.59893602 0.30827219 0.69325935 0.59973777 0.38633240 0.81216469 0.35122566 0.53690315 0.95081828 0.59917386 0.54001957 0.82396407 0.35074914 0.46317582 0.56254436 0.34537076 0.22889391 0.94263368 0.60096487 0.46468069 0.69107822 0.59528618 0.22962940 0.81493335 0.60428600 0.65964550 0.74376554 0.34977183 0.59348457 0.52117964 0.11227119 0.58973615 0.21051670 0.33427670 0.17795096 0.54073638 0.08399801 0.17717827 0.21597681 0.36312681 0.58919777 0.04646085 0.12285735 0.60134034 0.77092692 0.33417103 0.17732313 0.04107385 0.08437090 0.17923777 0.71423465 0.86008279 0.59322168 0.53244419 0.61477106 0.59083693 0.21079844 0.83408225 0.17832590 0.54112173 0.58438436 0.17754321 0.21589645 0.86242764 0.58982291 0.04383199 0.59250402 0.59567813 0.74248289 0.83426840 0.17733441 0.04095825 0.58417153 0.17876338 0.71453635 0.01269197 0.59375482 0.15010460 0.93331629 0.17508610 0.60133139 0.18304030 0.17368948 0.15583704 0.26280620 0.59369158 0.10611573 0.06585713 0.62613263 0.71382371 0.93326233 0.17383878 0.10115420 0.18387048 0.17560059 0.65436964 0.94790845 0.62108195 0.52741664 0.51421210 0.59441115 0.15063196 0.43335028 0.17463384 0.60101274 0.68337091 0.17400288 0.15571714 0.76325384 0.59378109 0.10466238 0.43324532 0.17389025 0.10120641 0.68354924 0.17536337 0.65447753 0.43965031 0.74926816 0.65011220 0.46252247 0.68572682 0.63273594 0.80025303 0.67862446 0.71989951 0.31624599 0.67817362 0.38312587 0.54590014 0.68101924 0.87641896 0.12905887 0.66715391 0.57254885 0.43381763 0.78714565 0.66296002 0.57492583 0.71002777 0.50197113 position of ions in cartesian coordinates (Angst): 6.50553127 7.78905711 0.68194304 6.50976299 9.75655031 4.81683825 0.75734019 7.78329464 2.08605182 0.75821669 9.71026617 3.44250874 6.57655725 13.72343683 4.73629097 0.78761848 13.61169231 3.31967891 6.49370397 11.62193080 0.71958810 6.47749597 5.81640547 4.79019745 0.76093763 11.61137712 2.08052059 0.72890940 5.79729989 3.40297994 2.52247297 16.65924867 5.66152442 6.50857659 7.79949885 6.12247124 6.50817466 9.73137100 10.17741359 0.75924240 7.82170258 7.52187069 0.76667699 9.80562438 8.80747436 6.51377531 13.60399999 10.28433227 0.76773380 13.70830012 8.94009111 6.52029715 11.75424323 6.08475324 6.47785277 5.79685693 10.21387696 0.76645391 11.78003796 7.48434560 0.73132757 5.82406664 8.83272572 2.67408457 7.78904824 0.68319680 2.67893363 9.74440817 4.80784604 4.59018587 7.79312399 2.08560923 4.59772298 9.72014617 3.44541529 2.69867193 13.65881905 4.69048696 4.65026495 13.67547052 3.36729133 2.70164368 11.61836791 0.73698462 2.64470723 5.80899097 4.78832455 4.60648559 11.65316459 2.13719036 4.56144564 5.80514721 3.40391802 2.67157031 7.79171990 6.12160014 2.68497253 9.73323222 10.18307920 4.58970661 7.80736314 7.51303182 4.59585051 9.78433163 8.80163991 2.69147736 13.59771656 10.30426491 4.59152921 13.67664363 8.92951286 2.68782573 11.73048345 6.09643949 2.64661067 5.79701294 10.21556627 4.60525390 11.76859609 7.48939435 4.56173753 5.81564011 8.83164460 4.63070405 16.70631386 8.06038054 2.68033651 15.03070892 5.64815927 0.86034536 14.93577568 2.28142421 2.56159578 4.50682160 5.86010074 0.64368515 4.48725230 2.34059684 2.78267706 14.92214056 0.50350831 0.94146816 15.22966572 8.35473547 2.56078602 4.49092106 0.44512799 0.64654264 4.53941161 7.74034660 6.59090043 15.02405091 5.77023612 4.71105211 14.96365426 2.28447750 6.39165569 4.51631741 5.86427688 4.47819579 4.49649485 2.33972596 6.60886925 14.93797298 0.47501867 4.54041756 15.08626346 8.04648012 6.39308218 4.49120673 0.44387520 4.47656485 4.52739711 7.74361620 0.09725984 15.03755332 1.62672258 7.15209606 4.43426559 6.51678462 1.40265612 4.39889451 1.68884652 2.01391019 15.03595169 1.15000376 0.50466977 15.85756021 7.73589314 7.15168256 4.40267571 1.09623437 1.40901788 4.44729566 7.09157392 7.26391724 15.72964568 5.71575126 3.94045874 15.05417567 1.63243771 3.32080653 4.42281156 6.51333133 5.23673962 4.40683174 1.68754713 5.84889050 15.03821864 1.13425342 3.32000221 4.40397925 1.09680018 5.23810618 4.44128778 7.09274316 3.36908429 18.97611527 7.04543494 3.54435594 17.36685459 6.85712389 6.13241899 17.18697880 7.80173816 2.42342465 17.17556073 4.15203467 4.18328736 17.24762948 9.49798014 0.98899103 16.89647336 6.20486075 3.32438788 19.93540816 7.18467011 4.40571413 17.98230531 5.43999165 -------------------------------------------------------------------------------------------------------- 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 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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 2348 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2092407E+04 (-0.1160878E+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 = 23354.29235854 -Hartree energ DENC = -37535.74059954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96192912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01545624 eigenvalues EBANDS = -536.20973612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.40676114 eV energy without entropy = 2092.39130489 energy(sigma->0) = 2092.40160905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2231572E+04 (-0.2142831E+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 = 23354.29235854 -Hartree energ DENC = -37535.74059954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96192912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00428066 eigenvalues EBANDS = -2767.77045518 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.16513351 eV energy without entropy = -139.16941417 energy(sigma->0) = -139.16656040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.3231920E+03 (-0.3188931E+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 = 23354.29235854 -Hartree energ DENC = -37535.74059954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96192912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00989741 eigenvalues EBANDS = -3090.94826700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.35712340 eV energy without entropy = -462.34722599 energy(sigma->0) = -462.35382426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1313737E+02 (-0.1309819E+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 = 23354.29235854 -Hartree energ DENC = -37535.74059954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96192912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03070269 eigenvalues EBANDS = -3104.06483056 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.49449225 eV energy without entropy = -475.46378956 energy(sigma->0) = -475.48425802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4466811E+00 (-0.4463589E+00) number of electron 325.9999896 magnetization augmentation part 12.2470531 magnetization Broyden mixing: rms(total) = 0.42885E+01 rms(broyden)= 0.42852E+01 rms(prec ) = 0.44883E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -37535.74059954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96192912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03079087 eigenvalues EBANDS = -3104.51142345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.94117331 eV energy without entropy = -475.91038244 energy(sigma->0) = -475.93090969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2612722E+02 (-0.1688566E+02) number of electron 325.9999871 magnetization augmentation part 8.8722640 magnetization Broyden mixing: rms(total) = 0.31133E+01 rms(broyden)= 0.31103E+01 rms(prec ) = 0.32954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7445 0.7445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -37942.56677199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54913221 PAW double counting = 19871.61475227 -19202.81189962 entropy T*S EENTRO = 0.02806119 eigenvalues EBANDS = -2691.80145682 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.81395002 eV energy without entropy = -449.84201120 energy(sigma->0) = -449.82330375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1839937E+01 (-0.9466215E+01) number of electron 325.9999939 magnetization augmentation part 9.3815779 magnetization Broyden mixing: rms(total) = 0.17580E+01 rms(broyden)= 0.17550E+01 rms(prec ) = 0.18855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 1.2189 0.5311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -37963.52003024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.85196795 PAW double counting = 25170.03979747 -24500.36929087 entropy T*S EENTRO = -0.01520700 eigenvalues EBANDS = -2671.13548339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.97401334 eV energy without entropy = -447.95880633 energy(sigma->0) = -447.96894434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.1963249E+01 (-0.1244722E+01) number of electron 325.9999927 magnetization augmentation part 9.0622070 magnetization Broyden mixing: rms(total) = 0.10035E+01 rms(broyden)= 0.99928E+00 rms(prec ) = 0.10409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9709 1.4132 1.0353 0.4642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38007.12688518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.96145252 PAW double counting = 30111.26084562 -29441.95944851 entropy T*S EENTRO = 0.00364540 eigenvalues EBANDS = -2629.32460658 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01076398 eV energy without entropy = -446.01440939 energy(sigma->0) = -446.01197912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.6012660E+00 (-0.5952344E+00) number of electron 325.9999918 magnetization augmentation part 8.9871804 magnetization Broyden mixing: rms(total) = 0.71100E+00 rms(broyden)= 0.70974E+00 rms(prec ) = 0.74579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9757 1.5700 0.5167 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38024.40024519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.19901577 PAW double counting = 33002.07335039 -32332.93178296 entropy T*S EENTRO = 0.00333303 eigenvalues EBANDS = -2613.52740175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40949796 eV energy without entropy = -445.41283099 energy(sigma->0) = -445.41060897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.4700580E+00 (-0.1445772E+00) number of electron 325.9999922 magnetization augmentation part 9.1734824 magnetization Broyden mixing: rms(total) = 0.31893E+00 rms(broyden)= 0.31795E+00 rms(prec ) = 0.34572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 2.0572 1.1446 1.1446 0.5331 0.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38033.98992358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.14594079 PAW double counting = 33791.61855099 -33122.06333590 entropy T*S EENTRO = -0.00619712 eigenvalues EBANDS = -2604.81870788 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.93943996 eV energy without entropy = -444.93324284 energy(sigma->0) = -444.93737425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.2803316E+00 (-0.3936047E+00) number of electron 325.9999933 magnetization augmentation part 9.4780655 magnetization Broyden mixing: rms(total) = 0.82550E+00 rms(broyden)= 0.82126E+00 rms(prec ) = 0.92405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 2.1609 0.9529 0.9529 0.6327 0.6327 0.4068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38051.33746397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.65894813 PAW double counting = 34561.00311087 -33891.38777195 entropy T*S EENTRO = -0.04245491 eigenvalues EBANDS = -2589.28837245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.21977153 eV energy without entropy = -445.17731662 energy(sigma->0) = -445.20561989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3842529E+00 (-0.3044383E+00) number of electron 325.9999926 magnetization augmentation part 9.1915463 magnetization Broyden mixing: rms(total) = 0.13644E+00 rms(broyden)= 0.12527E+00 rms(prec ) = 0.13058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 2.3410 1.3563 0.9436 0.9436 0.6248 0.5472 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38051.05432974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91384649 PAW double counting = 34736.64411820 -34067.12958637 entropy T*S EENTRO = -0.02660887 eigenvalues EBANDS = -2589.35719105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83551859 eV energy without entropy = -444.80890973 energy(sigma->0) = -444.82664897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.6466185E-01 (-0.1868188E-01) number of electron 325.9999923 magnetization augmentation part 9.1323011 magnetization Broyden mixing: rms(total) = 0.11635E+00 rms(broyden)= 0.11479E+00 rms(prec ) = 0.12652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 2.3352 2.3352 0.9568 0.9568 0.6757 0.6757 0.5330 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38055.39137594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36120068 PAW double counting = 34881.50851151 -34211.98914888 entropy T*S EENTRO = -0.02366869 eigenvalues EBANDS = -2585.53993186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90018044 eV energy without entropy = -444.87651175 energy(sigma->0) = -444.89229088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1111737E-01 (-0.1691937E-02) number of electron 325.9999923 magnetization augmentation part 9.1299615 magnetization Broyden mixing: rms(total) = 0.12806E+00 rms(broyden)= 0.12795E+00 rms(prec ) = 0.14271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 2.4629 2.4629 0.9466 0.9466 0.8058 0.8058 0.7054 0.5546 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.84532015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47694819 PAW double counting = 34714.41454342 -34044.82235133 entropy T*S EENTRO = -0.02092293 eigenvalues EBANDS = -2584.28842776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.91129781 eV energy without entropy = -444.89037488 energy(sigma->0) = -444.90432350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.1325888E-01 (-0.1580358E-02) number of electron 325.9999924 magnetization augmentation part 9.1713114 magnetization Broyden mixing: rms(total) = 0.24323E-01 rms(broyden)= 0.22989E-01 rms(prec ) = 0.26565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1197 2.5046 2.5046 1.0543 1.0543 0.9383 0.9383 0.6942 0.6942 0.5508 0.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38057.61122601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49792585 PAW double counting = 34609.13940731 -33939.51504742 entropy T*S EENTRO = -0.02636634 eigenvalues EBANDS = -2583.55696506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.89803893 eV energy without entropy = -444.87167259 energy(sigma->0) = -444.88925015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3541418E-02 (-0.4316497E-03) number of electron 325.9999924 magnetization augmentation part 9.1670592 magnetization Broyden mixing: rms(total) = 0.33374E-01 rms(broyden)= 0.33369E-01 rms(prec ) = 0.38008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 2.7143 2.3986 1.1917 1.1468 1.1468 0.8453 0.8453 0.6516 0.6516 0.5543 0.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38057.48617875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51375509 PAW double counting = 34602.26319266 -33932.64245912 entropy T*S EENTRO = -0.02616423 eigenvalues EBANDS = -2583.69795875 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90158035 eV energy without entropy = -444.87541613 energy(sigma->0) = -444.89285894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.9284564E-03 (-0.8815936E-03) number of electron 325.9999924 magnetization augmentation part 9.1801610 magnetization Broyden mixing: rms(total) = 0.14578E-01 rms(broyden)= 0.14171E-01 rms(prec ) = 0.16725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1166 2.8061 2.3296 1.1475 1.1475 1.2536 0.8664 0.8664 0.9122 0.2629 0.6871 0.5602 0.5602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38057.77967538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53802501 PAW double counting = 34589.51376507 -33919.88969319 entropy T*S EENTRO = -0.02336298 eigenvalues EBANDS = -2583.43580008 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90250881 eV energy without entropy = -444.87914583 energy(sigma->0) = -444.89472115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1319910E-02 (-0.2051115E-03) number of electron 325.9999924 magnetization augmentation part 9.1761028 magnetization Broyden mixing: rms(total) = 0.55415E-02 rms(broyden)= 0.54905E-02 rms(prec ) = 0.74435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 2.7735 2.0560 2.0560 1.3580 1.3580 0.8832 0.8832 0.9191 0.9084 0.2629 0.6862 0.5658 0.5658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38057.55415327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54411321 PAW double counting = 34595.85581214 -33926.23326383 entropy T*S EENTRO = -0.02431337 eigenvalues EBANDS = -2583.66625634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90382872 eV energy without entropy = -444.87951534 energy(sigma->0) = -444.89572426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2352263E-02 (-0.9303707E-04) number of electron 325.9999924 magnetization augmentation part 9.1717312 magnetization Broyden mixing: rms(total) = 0.15588E-01 rms(broyden)= 0.15555E-01 rms(prec ) = 0.17597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2029 2.9587 2.3198 2.3198 1.2545 1.2545 1.1505 0.9598 0.9598 0.2629 0.8116 0.8116 0.5675 0.6049 0.6049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38057.38053968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55406309 PAW double counting = 34608.25405011 -33938.63635678 entropy T*S EENTRO = -0.02479687 eigenvalues EBANDS = -2583.84683360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90618098 eV energy without entropy = -444.88138411 energy(sigma->0) = -444.89791536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1152645E-02 (-0.9533508E-04) number of electron 325.9999924 magnetization augmentation part 9.1771169 magnetization Broyden mixing: rms(total) = 0.20554E-02 rms(broyden)= 0.17573E-02 rms(prec ) = 0.27716E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 3.9255 2.6262 2.2458 1.5457 1.3016 1.3016 0.9449 0.9449 0.9539 0.8199 0.8199 0.2629 0.6296 0.5710 0.5908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38057.26187492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55374673 PAW double counting = 34599.41995205 -33929.80025183 entropy T*S EENTRO = -0.02390129 eigenvalues EBANDS = -2583.96923713 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90733362 eV energy without entropy = -444.88343234 energy(sigma->0) = -444.89936653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1373255E-02 (-0.3911091E-04) number of electron 325.9999924 magnetization augmentation part 9.1786746 magnetization Broyden mixing: rms(total) = 0.52266E-02 rms(broyden)= 0.52042E-02 rms(prec ) = 0.59087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 4.5725 2.6633 2.2511 1.4249 1.4249 1.2109 1.2109 0.9958 0.9958 0.2629 0.8155 0.8155 0.8365 0.6357 0.5713 0.5898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.99636135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55263858 PAW double counting = 34597.11175823 -33927.49113847 entropy T*S EENTRO = -0.02363753 eigenvalues EBANDS = -2584.23619908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90870688 eV energy without entropy = -444.88506935 energy(sigma->0) = -444.90082770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3404132E-03 (-0.6728704E-05) number of electron 325.9999924 magnetization augmentation part 9.1788186 magnetization Broyden mixing: rms(total) = 0.53575E-02 rms(broyden)= 0.53561E-02 rms(prec ) = 0.60403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 5.1107 2.6654 2.4067 1.4827 1.2171 1.2171 1.3594 1.3594 0.2629 0.9520 0.9520 0.8156 0.8156 0.5730 0.5822 0.6444 0.6444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.84109242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55097778 PAW double counting = 34597.79126428 -33928.17048801 entropy T*S EENTRO = -0.02369336 eigenvalues EBANDS = -2584.39024831 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90904729 eV energy without entropy = -444.88535393 energy(sigma->0) = -444.90114951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1484450E-03 (-0.1372824E-04) number of electron 325.9999924 magnetization augmentation part 9.1773765 magnetization Broyden mixing: rms(total) = 0.95914E-03 rms(broyden)= 0.88246E-03 rms(prec ) = 0.10346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 5.9314 2.8634 2.6013 1.7899 1.7899 1.2175 1.2175 1.0754 1.0754 0.2629 0.8443 0.8443 0.8666 0.8666 0.5691 0.6003 0.6258 0.7223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.70732131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55133232 PAW double counting = 34600.92714186 -33931.30674338 entropy T*S EENTRO = -0.02404860 eigenvalues EBANDS = -2584.52378936 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90919574 eV energy without entropy = -444.88514713 energy(sigma->0) = -444.90117954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.1418516E-03 (-0.2840440E-05) number of electron 325.9999924 magnetization augmentation part 9.1770663 magnetization Broyden mixing: rms(total) = 0.72177E-03 rms(broyden)= 0.71174E-03 rms(prec ) = 0.78469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 6.7670 3.0311 2.4926 2.2927 1.1303 1.1303 1.2970 1.2970 1.1676 1.1676 0.2629 0.9154 0.9154 0.8223 0.8223 0.5700 0.5934 0.6323 0.7099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.59666251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55130678 PAW double counting = 34602.11598896 -33932.49582044 entropy T*S EENTRO = -0.02412757 eigenvalues EBANDS = -2584.63425556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90933759 eV energy without entropy = -444.88521002 energy(sigma->0) = -444.90129507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3621260E-04 (-0.5373287E-06) number of electron 325.9999924 magnetization augmentation part 9.1772370 magnetization Broyden mixing: rms(total) = 0.33969E-03 rms(broyden)= 0.33882E-03 rms(prec ) = 0.40687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 7.0256 3.1030 2.6710 2.1889 1.5438 1.1892 1.1892 1.2485 1.2485 1.1861 0.2629 0.9493 0.9493 0.8400 0.8400 0.5700 0.5934 0.6350 0.7218 0.7218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.53928796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55073237 PAW double counting = 34601.29842622 -33931.67837220 entropy T*S EENTRO = -0.02408876 eigenvalues EBANDS = -2584.69101622 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90937380 eV energy without entropy = -444.88528504 energy(sigma->0) = -444.90134422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2269351E-04 (-0.4127701E-06) number of electron 325.9999924 magnetization augmentation part 9.1773092 magnetization Broyden mixing: rms(total) = 0.54383E-03 rms(broyden)= 0.54316E-03 rms(prec ) = 0.62007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 7.4035 3.1986 2.7371 2.1537 2.1537 1.2108 1.2108 1.0810 1.0810 0.2629 1.0446 1.0446 1.0456 0.8586 0.8586 0.8375 0.8375 0.5699 0.5941 0.6324 0.7107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.49222645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55072341 PAW double counting = 34601.21887382 -33931.59892901 entropy T*S EENTRO = -0.02407725 eigenvalues EBANDS = -2584.73799376 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90939650 eV energy without entropy = -444.88531925 energy(sigma->0) = -444.90137075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1290696E-04 (-0.1358732E-06) number of electron 325.9999924 magnetization augmentation part 9.1771948 magnetization Broyden mixing: rms(total) = 0.32158E-03 rms(broyden)= 0.32109E-03 rms(prec ) = 0.36107E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 7.6570 3.6657 2.7893 2.2887 1.9983 1.1831 1.1831 1.3261 1.3261 0.2629 1.1147 1.1147 1.1393 0.8643 0.8643 0.8461 0.8461 0.8502 0.5699 0.5943 0.6320 0.7280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.45839455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55095430 PAW double counting = 34601.33391588 -33931.71413579 entropy T*S EENTRO = -0.02410009 eigenvalues EBANDS = -2584.77188190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90940940 eV energy without entropy = -444.88530931 energy(sigma->0) = -444.90137604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1093284E-04 (-0.2443856E-06) number of electron 325.9999924 magnetization augmentation part 9.1769908 magnetization Broyden mixing: rms(total) = 0.26511E-03 rms(broyden)= 0.26138E-03 rms(prec ) = 0.29646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 7.7702 3.9494 2.7635 2.4145 1.7354 1.7354 1.1804 1.1804 1.2510 1.2510 0.2629 1.0638 1.0638 0.9560 0.9216 0.9216 0.8359 0.8359 0.5699 0.5941 0.6327 0.7519 0.7519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.41494672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55084183 PAW double counting = 34601.54655485 -33931.92676567 entropy T*S EENTRO = -0.02414811 eigenvalues EBANDS = -2584.81518926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90942034 eV energy without entropy = -444.88527222 energy(sigma->0) = -444.90137096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4732963E-05 (-0.1111495E-06) number of electron 325.9999924 magnetization augmentation part 9.1769908 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23354.29235854 -Hartree energ DENC = -38056.38750459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55038222 PAW double counting = 34601.44947346 -33931.82955476 entropy T*S EENTRO = -0.02415193 eigenvalues EBANDS = -2584.84230221 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90942507 eV energy without entropy = -444.88527314 energy(sigma->0) = -444.90137442 -------------------------------------------------------------------------------------------------------- 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 -89.5628 2 -89.5998 3 -89.5632 4 -89.5830 5 -89.7904 6 -89.7506 7 -89.4408 8 -89.9133 9 -89.4555 10 -89.9063 11 -91.2238 12 -89.5382 13 -89.5844 14 -89.5530 15 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-.109E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50553 7.78906 0.68194 -0.000097 0.001656 -0.008496 6.50976 9.75655 4.81684 -0.005588 -0.001993 -0.011542 0.75734 7.78329 2.08605 0.002665 -0.003625 0.007690 0.75822 9.71027 3.44251 -0.004586 0.003193 0.003196 6.57656 13.72344 4.73629 -0.070686 -0.073977 0.001382 0.78762 13.61169 3.31968 0.018446 0.022958 0.036828 6.49370 11.62193 0.71959 0.025960 -0.014813 -0.019212 6.47750 5.81641 4.79020 0.002368 -0.000866 0.008128 0.76094 11.61138 2.08052 0.002609 0.011564 -0.012960 0.72891 5.79730 3.40298 0.001043 0.000746 -0.010446 2.52247 16.65925 5.66152 -0.286875 -0.343518 -0.123400 6.50858 7.79950 6.12247 0.001935 -0.005316 -0.005591 6.50817 9.73137 10.17741 0.003855 0.000239 -0.001840 0.75924 7.82170 7.52187 0.001038 -0.014803 0.004363 0.76668 9.80562 8.80747 -0.006701 -0.018383 0.029693 6.51378 13.60400 10.28433 0.043772 0.024483 0.018351 0.76773 13.70830 8.94009 0.024664 0.070686 -0.090088 6.52030 11.75424 6.08475 -0.001108 0.003684 -0.003151 6.47785 5.79686 10.21388 0.001777 0.001937 0.008206 0.76645 11.78004 7.48435 -0.007729 0.158855 0.108299 0.73133 5.82407 8.83273 0.001458 -0.004709 -0.008696 2.67408 7.78905 0.68320 0.003727 -0.001289 -0.008514 2.67893 9.74441 4.80785 0.001655 0.033051 -0.002849 4.59019 7.79312 2.08561 0.002953 -0.001741 0.014271 4.59772 9.72015 3.44542 0.004398 -0.035353 0.022075 2.69867 13.65882 4.69049 0.097307 0.158594 0.048675 4.65026 13.67547 3.36729 -0.019116 0.004174 -0.002837 2.70164 11.61837 0.73698 -0.016854 0.014922 -0.022399 2.64471 5.80899 4.78832 0.000931 0.006435 0.011991 4.60649 11.65316 2.13719 0.012277 -0.043326 -0.075536 4.56145 5.80515 3.40392 0.001716 0.007410 -0.014633 2.67157 7.79172 6.12160 0.003993 0.002933 -0.013430 2.68497 9.73323 10.18308 -0.004645 0.007685 0.006892 4.58971 7.80736 7.51303 0.001034 0.002541 0.012929 4.59585 9.78433 8.80164 -0.000394 0.005415 0.002768 2.69148 13.59772 10.30426 -0.121427 -0.022062 0.042464 4.59153 13.67664 8.92951 -0.055052 -0.084794 -0.017973 2.68783 11.73048 6.09644 -0.022380 0.098655 -0.000775 2.64661 5.79701 10.21557 0.000317 0.000056 0.010299 4.60525 11.76860 7.48939 0.007152 -0.005990 0.048524 4.56174 5.81564 8.83164 0.001425 -0.003467 -0.010987 4.63070 16.70631 8.06038 -0.058424 0.068086 -0.165815 2.68034 15.03071 5.64816 0.069783 0.140716 -0.192947 0.86035 14.93578 2.28142 -0.002864 0.014589 0.029861 2.56160 4.50682 5.86010 0.005584 0.003947 -0.003068 0.64369 4.48725 2.34060 0.004109 -0.001764 0.002963 2.78268 14.92214 0.50351 0.055184 -0.010643 -0.017159 0.94147 15.22967 8.35474 0.211097 0.370222 -0.240520 2.56079 4.49092 0.44513 0.003292 -0.002756 -0.004399 0.64654 4.53941 7.74035 0.003427 -0.004288 0.001766 6.59090 15.02405 5.77024 -0.111857 -0.123437 -0.001991 4.71105 14.96365 2.28448 -0.008114 -0.000493 0.074910 6.39166 4.51632 5.86428 0.005144 -0.002089 -0.003267 4.47820 4.49649 2.33973 0.004096 0.000456 0.003469 6.60887 14.93797 0.47502 -0.025430 -0.008993 -0.006596 4.54042 15.08626 8.04648 0.104658 0.105828 0.098432 6.39308 4.49121 0.44388 0.004280 -0.000784 -0.005095 4.47656 4.52740 7.74362 0.005014 -0.005393 0.003338 0.09726 15.03755 1.62672 -0.020304 -0.024556 -0.013399 7.15210 4.43427 6.51678 -0.000525 0.007081 -0.002517 1.40266 4.39889 1.68885 -0.001350 0.006001 0.001168 2.01391 15.03595 1.15000 0.008200 -0.011990 -0.023772 0.50467 15.85756 7.73589 -0.044709 -0.612326 0.396947 7.15168 4.40268 1.09623 -0.001234 0.004101 -0.002803 1.40902 4.44730 7.09157 -0.001665 0.004800 0.000814 7.26392 15.72965 5.71575 -0.031973 0.075984 -0.154925 3.94046 15.05418 1.63244 -0.018220 -0.037618 0.039877 3.32081 4.42281 6.51333 0.001724 0.008681 -0.003382 5.23674 4.40683 1.68755 -0.001035 0.007663 0.001909 5.84889 15.03822 1.13425 -0.015721 0.022683 0.003870 3.32000 4.40398 1.09680 -0.002567 0.005712 -0.001127 5.23811 4.44129 7.09274 -0.000437 0.002973 0.000859 3.36908 18.97612 7.04543 -0.110073 0.391975 0.158195 3.54436 17.36685 6.85712 0.237181 0.112328 -0.468809 6.13242 17.18698 7.80174 -0.285289 -0.035747 0.049163 2.42342 17.17556 4.15203 -0.091098 -0.082259 0.338174 4.18329 17.24763 9.49798 0.089477 -0.062632 -0.364389 0.98899 16.89647 6.20486 0.247541 0.128176 -0.169359 3.32439 19.93541 7.18467 -0.064520 0.104667 0.074255 4.40571 17.98231 5.43999 0.190388 -0.520750 0.583696 ----------------------------------------------------------------------------------- total drift: 0.045944 0.016888 0.074043 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.9094250683 eV energy without entropy= -444.8852731374 energy(sigma->0) = -444.90137442 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.922 0.161 1.787 6 0.708 0.931 0.152 1.792 7 0.725 0.940 0.060 1.725 8 0.706 0.915 0.148 1.769 9 0.725 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.619 0.918 0.458 1.995 12 0.725 0.928 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.723 0.920 0.060 1.703 16 0.710 0.931 0.151 1.792 17 0.703 0.915 0.173 1.791 18 0.725 0.923 0.056 1.704 19 0.706 0.918 0.148 1.772 20 0.725 0.916 0.055 1.697 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.927 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.706 0.911 0.156 1.773 27 0.709 0.922 0.151 1.781 28 0.725 0.941 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.725 0.939 0.059 1.723 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.706 36 0.710 0.929 0.151 1.790 37 0.705 0.915 0.159 1.779 38 0.724 0.923 0.056 1.703 39 0.706 0.918 0.148 1.772 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.148 1.770 42 0.622 0.941 0.477 2.039 43 1.238 2.961 0.005 4.204 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.234 2.962 0.008 4.204 49 1.247 2.931 0.009 4.187 50 1.246 2.933 0.009 4.188 51 1.244 2.944 0.010 4.197 52 1.247 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.933 0.009 4.190 56 1.238 2.968 0.005 4.211 57 1.247 2.931 0.009 4.187 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 0.143 0.006 0.000 0.149 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.154 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 0.136 0.007 0.000 0.143 74 1.015 2.026 0.009 3.050 75 1.474 3.748 0.006 5.228 76 1.476 3.744 0.006 5.226 77 1.476 3.742 0.006 5.223 78 1.472 3.753 0.005 5.229 79 1.471 3.748 0.007 5.225 80 1.499 3.594 0.003 5.096 -------------------------------------------------- tot 61.80 110.31 4.97 177.08 total amount of memory used by VASP MPI-rank0 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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): 804.084 User time (sec): 802.225 System time (sec): 1.860 Elapsed time (sec): 804.147 Maximum memory used (kb): 1597676. Average memory used (kb): N/A Minor page faults: 179199 Major page faults: 0 Voluntary context switches: 8821