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 10:40:01 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 0.307 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 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.857 0.541 0.436- 51 1.67 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 26 2.35 5 2.35 9 2.35 7 0.848 0.459 0.066- 13 2.34 16 2.35 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 0.192- 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 2.37 3 2.38 11 0.335 0.657 0.523- 78 1.60 76 1.60 43 1.64 74 1.73 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 0.851 0.537 0.949- 55 1.69 17 2.32 7 2.35 37 2.37 17 0.099 0.538 0.826- 48 1.75 16 2.32 36 2.35 20 2.36 18 0.851 0.464 0.562- 2 2.37 20 2.37 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 0.100 0.465 0.691- 17 2.36 18 2.37 38 2.38 15 2.38 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37 27 0.606 0.540 0.311- 52 1.68 26 2.35 5 2.36 30 2.37 28 0.352 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 10 2.36 31 2.37 32 2.39 30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 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 0.600 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 28 2.35 17 2.35 37 2.36 37 0.599 0.540 0.823- 56 1.66 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.562- 23 2.36 40 2.37 26 2.37 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 38 2.37 18 2.38 35 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 0.604 0.660 0.743- 75 1.59 77 1.59 56 1.62 74 1.74 43 0.346 0.592 0.524- 11 1.64 26 1.68 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.119 0.601 0.761- 63 0.93 17 1.75 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 0.857 0.594 0.530- 66 0.98 5 1.67 52 0.616 0.590 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.592 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 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.055 0.627 0.719- 48 0.93 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.947 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 1.00 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 0.683 0.175 0.655- 58 1.01 73 0.443 0.748 0.649- 79 0.95 74 0.465 0.687 0.633- 11 1.73 42 1.74 75 0.801 0.677 0.721- 42 1.59 76 0.338 0.680 0.386- 11 1.60 77 0.550 0.681 0.876- 42 1.59 78 0.138 0.667 0.564- 11 1.60 79 0.431 0.784 0.664- 73 0.95 80 0.567 0.728 0.511- 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) 0.848660600 0.307346400 0.062945020 0.849168620 0.385211070 0.444509200 0.098550930 0.307189140 0.192717750 0.098819460 0.383283780 0.317769100 0.857297100 0.541466400 0.436207090 0.103000990 0.537379390 0.306764320 0.847781520 0.458640420 0.066015720 0.845023630 0.229466290 0.442055420 0.099206070 0.458391430 0.192391910 0.094918540 0.228734730 0.314002450 0.335406430 0.657056590 0.523034840 0.848959870 0.307842370 0.564704940 0.849245150 0.383942770 0.939020450 0.098755410 0.308548100 0.693989880 0.099819650 0.386845300 0.812549920 0.850794340 0.537011260 0.949410680 0.099319660 0.538369500 0.826397000 0.850653740 0.464098950 0.561621740 0.845056800 0.228697230 0.942595470 0.099866210 0.465087530 0.691423760 0.095142240 0.229696350 0.815006570 0.348610060 0.307344020 0.063046400 0.349424800 0.384728570 0.443836510 0.598700250 0.307445200 0.192641270 0.599626180 0.383595170 0.317768650 0.352392140 0.538737610 0.432867100 0.606199890 0.539650130 0.310523640 0.351692420 0.458466670 0.067403110 0.344939210 0.229201550 0.441911410 0.600760950 0.459831990 0.196579560 0.595019670 0.228942850 0.314026220 0.348412470 0.307541940 0.564656440 0.350020540 0.384002900 0.939423820 0.598663370 0.308085730 0.693308250 0.599568250 0.386053410 0.812232660 0.350653580 0.536741980 0.951142890 0.598772460 0.540026870 0.822851320 0.350373820 0.463109200 0.562402750 0.345062780 0.228698120 0.942710030 0.600593570 0.464379200 0.691387610 0.594998560 0.229453420 0.814934820 0.603902210 0.659919600 0.743348320 0.346475450 0.592224920 0.523737480 0.112437780 0.589622610 0.210828130 0.334049680 0.177898490 0.540936470 0.083830680 0.177083870 0.215982270 0.362374510 0.589150680 0.046421430 0.119192120 0.601171930 0.761326260 0.333972860 0.177184600 0.041088560 0.084178350 0.178984010 0.714396720 0.856888400 0.593835150 0.529519680 0.615528650 0.590183710 0.209701860 0.833913520 0.178247620 0.541301010 0.584166590 0.177321480 0.215877090 0.862266440 0.589708370 0.043986930 0.592297930 0.595863570 0.742104200 0.834093400 0.177196010 0.041001700 0.583978790 0.178631370 0.714635990 0.012379960 0.593726970 0.150579650 0.933129890 0.174932190 0.601480540 0.182820210 0.173527850 0.155852700 0.262231840 0.593657230 0.106482170 0.055308480 0.626791640 0.719305250 0.933010350 0.173665620 0.101222550 0.183585930 0.175345350 0.654486350 0.947103530 0.621325720 0.526716060 0.513723260 0.594241860 0.150553730 0.433104930 0.174538270 0.601196290 0.683100430 0.173749220 0.155686650 0.762759210 0.593685700 0.105013410 0.432994970 0.173668440 0.101207010 0.683305540 0.175182300 0.654576230 0.443220730 0.747540070 0.648615200 0.465347930 0.686953920 0.632696890 0.800791390 0.676698360 0.720756890 0.338432560 0.680315010 0.385634930 0.549860450 0.680751940 0.876242280 0.137644710 0.666976450 0.563738550 0.431253160 0.784094940 0.664043500 0.567453960 0.728495710 0.511182710 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) 0.84866060 0.30734640 0.06294502 0.84916862 0.38521107 0.44450920 0.09855093 0.30718914 0.19271775 0.09881946 0.38328378 0.31776910 0.85729710 0.54146640 0.43620709 0.10300099 0.53737939 0.30676432 0.84778152 0.45864042 0.06601572 0.84502363 0.22946629 0.44205542 0.09920607 0.45839143 0.19239191 0.09491854 0.22873473 0.31400245 0.33540643 0.65705659 0.52303484 0.84895987 0.30784237 0.56470494 0.84924515 0.38394277 0.93902045 0.09875541 0.30854810 0.69398988 0.09981965 0.38684530 0.81254992 0.85079434 0.53701126 0.94941068 0.09931966 0.53836950 0.82639700 0.85065374 0.46409895 0.56162174 0.84505680 0.22869723 0.94259547 0.09986621 0.46508753 0.69142376 0.09514224 0.22969635 0.81500657 0.34861006 0.30734402 0.06304640 0.34942480 0.38472857 0.44383651 0.59870025 0.30744520 0.19264127 0.59962618 0.38359517 0.31776865 0.35239214 0.53873761 0.43286710 0.60619989 0.53965013 0.31052364 0.35169242 0.45846667 0.06740311 0.34493921 0.22920155 0.44191141 0.60076095 0.45983199 0.19657956 0.59501967 0.22894285 0.31402622 0.34841247 0.30754194 0.56465644 0.35002054 0.38400290 0.93942382 0.59866337 0.30808573 0.69330825 0.59956825 0.38605341 0.81223266 0.35065358 0.53674198 0.95114289 0.59877246 0.54002687 0.82285132 0.35037382 0.46310920 0.56240275 0.34506278 0.22869812 0.94271003 0.60059357 0.46437920 0.69138761 0.59499856 0.22945342 0.81493482 0.60390221 0.65991960 0.74334832 0.34647545 0.59222492 0.52373748 0.11243778 0.58962261 0.21082813 0.33404968 0.17789849 0.54093647 0.08383068 0.17708387 0.21598227 0.36237451 0.58915068 0.04642143 0.11919212 0.60117193 0.76132626 0.33397286 0.17718460 0.04108856 0.08417835 0.17898401 0.71439672 0.85688840 0.59383515 0.52951968 0.61552865 0.59018371 0.20970186 0.83391352 0.17824762 0.54130101 0.58416659 0.17732148 0.21587709 0.86226644 0.58970837 0.04398693 0.59229793 0.59586357 0.74210420 0.83409340 0.17719601 0.04100170 0.58397879 0.17863137 0.71463599 0.01237996 0.59372697 0.15057965 0.93312989 0.17493219 0.60148054 0.18282021 0.17352785 0.15585270 0.26223184 0.59365723 0.10648217 0.05530848 0.62679164 0.71930525 0.93301035 0.17366562 0.10122255 0.18358593 0.17534535 0.65448635 0.94710353 0.62132572 0.52671606 0.51372326 0.59424186 0.15055373 0.43310493 0.17453827 0.60119629 0.68310043 0.17374922 0.15568665 0.76275921 0.59368570 0.10501341 0.43299497 0.17366844 0.10120701 0.68330554 0.17518230 0.65457623 0.44322073 0.74754007 0.64861520 0.46534793 0.68695392 0.63269689 0.80079139 0.67669836 0.72075689 0.33843256 0.68031501 0.38563493 0.54986045 0.68075194 0.87624228 0.13764471 0.66697645 0.56373855 0.43125316 0.78409494 0.66404350 0.56745396 0.72849571 0.51118271 position of ions in cartesian coordinates (Angst): 6.50337104 7.78391640 0.68215155 6.50726405 9.75593260 4.81726177 0.75520563 7.77993360 2.08853236 0.75726340 9.70712167 3.44374636 6.56955341 13.71328634 4.72728965 0.78930689 13.60977791 3.32448469 6.49663457 11.61561901 0.71542952 6.47550058 5.81150915 4.79066952 0.76022604 11.60931303 2.08500115 0.72737026 5.79298152 3.40292619 2.57025301 16.64074661 5.66826455 6.50566438 7.79647743 6.11985426 6.50785051 9.72381138 10.17640876 0.75677258 7.81435089 7.52094877 0.76492796 9.79732144 8.80581475 6.51972211 13.60045457 10.28901039 0.76109649 13.63485363 8.95587915 6.51864467 11.75386283 6.08644082 6.47575476 5.79203179 10.21515218 0.76528475 11.77889980 7.49313906 0.72908450 5.81733570 8.83243810 2.67143375 7.78385612 0.68325023 2.67767718 9.74371271 4.80997166 4.58789989 7.78641862 2.08770353 4.59499538 9.71500799 3.44374148 2.70041621 13.64417646 4.69109331 4.64537038 13.66728712 3.36522542 2.69505418 11.61121858 0.73046503 2.64330366 5.80480430 4.78910885 4.60369124 11.64579695 2.13038380 4.55969523 5.79825241 3.40318379 2.66991960 7.78886868 6.11932865 2.68224240 9.72533425 10.18078019 4.58761727 7.80264082 7.51356177 4.59455146 9.77726587 8.80237652 2.68709345 13.59363473 10.30778280 4.58845324 13.67682851 8.91745370 2.68494962 11.72879622 6.09490483 2.64425059 5.79205433 10.21639370 4.60240859 11.76096050 7.49274729 4.55953347 5.81118321 8.83166053 4.62776303 16.71325577 8.05585901 2.65507602 14.99880677 5.67587924 0.86162195 14.93290015 2.28479926 2.55985610 4.50549274 5.86226917 0.64240288 4.48486151 2.34065602 2.77691211 14.92094795 0.50308111 0.91338113 15.22540053 8.25069062 2.55926742 4.48741262 0.44528741 0.64506711 4.53298483 7.74210300 6.56642150 15.03958778 5.73854245 4.71685760 14.94711068 2.27259358 6.39036270 4.51433487 5.86621978 4.47652700 4.49087927 2.33951615 6.60763396 14.93507212 0.47669780 4.53883827 15.09095995 8.04237616 6.39174113 4.48770159 0.44434608 4.47508787 4.52405380 7.74469603 0.09486887 15.03684799 1.63187082 7.15066766 4.43036763 6.51840100 1.40096955 4.39480103 1.68901623 2.00950881 15.03508174 1.15397496 0.42383441 15.87425043 7.79529801 7.14975161 4.39829023 1.09697509 1.40683734 4.44083140 7.09283874 7.25774906 15.73581945 5.70815889 3.93671271 15.04988819 1.63158992 3.31892639 4.42039113 6.51532051 5.23466691 4.40040750 1.68721670 5.84510010 15.03580278 1.13805763 3.31808375 4.39836165 1.09680668 5.23623868 4.43670197 7.09381279 3.39644478 18.93234932 7.02921156 3.56600772 17.39793237 6.85670070 6.13654450 17.13819801 7.81102981 2.59344255 17.22979401 4.17922600 4.21363561 17.24085978 9.49606541 1.05478518 16.89197897 6.10938124 3.30473609 19.85814527 7.19641206 4.34845644 18.45002805 5.53981994 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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 2351 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) : 0.2093971E+04 (-0.1161054E+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 = 23076.27274073 -Hartree energ DENC = -37255.41949188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99361049 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00681204 eigenvalues EBANDS = -536.96965606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2093.97136821 eV energy without entropy = 2093.96455617 energy(sigma->0) = 2093.96909753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2231827E+04 (-0.2136721E+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 = 23076.27274073 -Hartree energ DENC = -37255.41949188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99361049 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00357458 eigenvalues EBANDS = -2768.79317843 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.85539162 eV energy without entropy = -137.85896620 energy(sigma->0) = -137.85658315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3253164E+03 (-0.3204231E+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 = 23076.27274073 -Hartree energ DENC = -37255.41949188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99361049 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03096585 eigenvalues EBANDS = -3094.07503748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.17179110 eV energy without entropy = -463.14082525 energy(sigma->0) = -463.16146915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1294424E+02 (-0.1289575E+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 = 23076.27274073 -Hartree energ DENC = -37255.41949188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99361049 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03035059 eigenvalues EBANDS = -3107.01988848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.11602684 eV energy without entropy = -476.08567625 energy(sigma->0) = -476.10590997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4603815E+00 (-0.4601241E+00) number of electron 325.9999687 magnetization augmentation part 12.2761808 magnetization Broyden mixing: rms(total) = 0.42944E+01 rms(broyden)= 0.42911E+01 rms(prec ) = 0.44967E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37255.41949188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.99361049 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03033835 eigenvalues EBANDS = -3107.48028218 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.57640829 eV energy without entropy = -476.54606994 energy(sigma->0) = -476.56629551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2746089E+02 (-0.1510646E+02) number of electron 325.9999735 magnetization augmentation part 8.6208358 magnetization Broyden mixing: rms(total) = 0.34617E+01 rms(broyden)= 0.34597E+01 rms(prec ) = 0.37182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6581 0.6581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37659.99973156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.69731808 PAW double counting = 19884.79837100 -19216.07840661 entropy T*S EENTRO = -0.00252283 eigenvalues EBANDS = -2695.68515660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.11551358 eV energy without entropy = -449.11299075 energy(sigma->0) = -449.11467263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1972 total energy-change (2. order) :-0.1497644E+01 (-0.1731312E+02) number of electron 325.9999727 magnetization augmentation part 9.4409454 magnetization Broyden mixing: rms(total) = 0.19481E+01 rms(broyden)= 0.19459E+01 rms(prec ) = 0.20816E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8167 1.1807 0.4527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37679.82698953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06338637 PAW double counting = 24457.87054002 -23788.01568775 entropy T*S EENTRO = -0.00831024 eigenvalues EBANDS = -2678.85071189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.61315807 eV energy without entropy = -450.60484784 energy(sigma->0) = -450.61038799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5022985E+01 (-0.1067273E+01) number of electron 325.9999725 magnetization augmentation part 9.1927536 magnetization Broyden mixing: rms(total) = 0.11974E+01 rms(broyden)= 0.11952E+01 rms(prec ) = 0.12535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 1.2560 0.9502 0.4558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37725.38873446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.32564784 PAW double counting = 29618.60828232 -28949.24434325 entropy T*S EENTRO = 0.02106858 eigenvalues EBANDS = -2632.06670910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59017313 eV energy without entropy = -445.61124171 energy(sigma->0) = -445.59719599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.5833980E+00 (-0.2424879E+01) number of electron 325.9999728 magnetization augmentation part 9.4152782 magnetization Broyden mixing: rms(total) = 0.84501E+00 rms(broyden)= 0.84276E+00 rms(prec ) = 0.98143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9809 1.9776 0.9222 0.6391 0.3848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37742.73880505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.49756520 PAW double counting = 32082.11832098 -31413.23986540 entropy T*S EENTRO = -0.03217135 eigenvalues EBANDS = -2615.76643444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00677512 eV energy without entropy = -444.97460376 energy(sigma->0) = -444.99605133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.6714906E+00 (-0.1369624E+01) number of electron 325.9999729 magnetization augmentation part 9.0180304 magnetization Broyden mixing: rms(total) = 0.10306E+01 rms(broyden)= 0.10252E+01 rms(prec ) = 0.10766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7894 1.9726 0.9231 0.6326 0.3866 0.0323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37760.55563421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62293608 PAW double counting = 34932.14153910 -34263.32188595 entropy T*S EENTRO = 0.01600162 eigenvalues EBANDS = -2601.73583726 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67826568 eV energy without entropy = -445.69426730 energy(sigma->0) = -445.68359955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.3878575E+00 (-0.8917291E-01) number of electron 325.9999730 magnetization augmentation part 8.9996560 magnetization Broyden mixing: rms(total) = 0.95261E+00 rms(broyden)= 0.95246E+00 rms(prec ) = 0.10016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7827 1.7967 0.8867 0.6955 0.3950 0.4612 0.4612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37760.94405174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61663904 PAW double counting = 34893.25689317 -34224.36512890 entropy T*S EENTRO = 0.00340174 eigenvalues EBANDS = -2601.01277641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29040817 eV energy without entropy = -445.29380991 energy(sigma->0) = -445.29154208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) : 0.8290130E+00 (-0.7586091E-01) number of electron 325.9999728 magnetization augmentation part 9.0650935 magnetization Broyden mixing: rms(total) = 0.59800E+00 rms(broyden)= 0.59779E+00 rms(prec ) = 0.63199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0090 1.9285 1.9285 1.0711 0.6136 0.6136 0.5227 0.3853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37760.36929161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.27968553 PAW double counting = 34182.41538077 -33513.28281283 entropy T*S EENTRO = 0.01477553 eigenvalues EBANDS = -2600.67374745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.46139512 eV energy without entropy = -444.47617066 energy(sigma->0) = -444.46632030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.7724345E+00 (-0.1155760E+01) number of electron 325.9999726 magnetization augmentation part 9.5331963 magnetization Broyden mixing: rms(total) = 0.10991E+01 rms(broyden)= 0.10935E+01 rms(prec ) = 0.12185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 2.2423 1.4191 1.0916 0.5660 0.5660 0.6398 0.4650 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37770.11703019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96803903 PAW double counting = 33727.47815206 -33057.84588288 entropy T*S EENTRO = 0.00246871 eigenvalues EBANDS = -2592.87419132 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23382964 eV energy without entropy = -445.23629835 energy(sigma->0) = -445.23465254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.8289013E+00 (-0.6132416E-01) number of electron 325.9999726 magnetization augmentation part 9.3282463 magnetization Broyden mixing: rms(total) = 0.55225E+00 rms(broyden)= 0.55162E+00 rms(prec ) = 0.59508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8924 2.2611 1.4610 0.6495 0.6495 0.8015 0.7283 0.7283 0.4113 0.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37769.45850051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24316108 PAW double counting = 34030.94439384 -33361.40238680 entropy T*S EENTRO = -0.06040919 eigenvalues EBANDS = -2592.82580174 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40492837 eV energy without entropy = -444.34451918 energy(sigma->0) = -444.38479198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1489451E+00 (-0.1169083E+00) number of electron 325.9999727 magnetization augmentation part 9.1622173 magnetization Broyden mixing: rms(total) = 0.20310E+00 rms(broyden)= 0.19853E+00 rms(prec ) = 0.21737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 2.4204 1.5282 0.9807 0.7972 0.7972 0.5865 0.5865 0.6546 0.4646 0.3617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37768.09078857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38415471 PAW double counting = 34414.12055648 -33744.65482145 entropy T*S EENTRO = -0.02439581 eigenvalues EBANDS = -2594.14530358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25598330 eV energy without entropy = -444.23158748 energy(sigma->0) = -444.24785136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4465623E-02 (-0.1257555E-01) number of electron 325.9999727 magnetization augmentation part 9.1630939 magnetization Broyden mixing: rms(total) = 0.10882E+00 rms(broyden)= 0.10846E+00 rms(prec ) = 0.11877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9356 2.4829 1.5076 0.9067 0.9067 1.0456 0.5978 0.5978 0.8300 0.6273 0.4313 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37768.30085293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47641351 PAW double counting = 34511.91519078 -33842.43981554 entropy T*S EENTRO = -0.02843525 eigenvalues EBANDS = -2594.02863319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25151767 eV energy without entropy = -444.22308242 energy(sigma->0) = -444.24203926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.8146655E-02 (-0.4224342E-02) number of electron 325.9999727 magnetization augmentation part 9.1812660 magnetization Broyden mixing: rms(total) = 0.60605E-01 rms(broyden)= 0.60556E-01 rms(prec ) = 0.65120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 2.5379 1.7395 0.9542 0.9542 1.1205 0.6029 0.6029 0.7172 0.7172 0.6123 0.4491 0.3600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37768.39241362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52362051 PAW double counting = 34519.55465788 -33850.05593339 entropy T*S EENTRO = -0.02603596 eigenvalues EBANDS = -2594.00188139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24337102 eV energy without entropy = -444.21733506 energy(sigma->0) = -444.23469237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.7236053E-03 (-0.9881761E-03) number of electron 325.9999727 magnetization augmentation part 9.1896202 magnetization Broyden mixing: rms(total) = 0.45097E-01 rms(broyden)= 0.45055E-01 rms(prec ) = 0.47593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 2.6595 1.8907 1.3447 0.8968 0.8968 1.0402 1.0402 0.6008 0.6008 0.8248 0.6228 0.4421 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37768.67714667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55901774 PAW double counting = 34536.45338965 -33866.94694557 entropy T*S EENTRO = -0.02244918 eigenvalues EBANDS = -2593.76312832 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24264741 eV energy without entropy = -444.22019823 energy(sigma->0) = -444.23516435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1262544E-02 (-0.7056003E-03) number of electron 325.9999728 magnetization augmentation part 9.1893802 magnetization Broyden mixing: rms(total) = 0.19307E-01 rms(broyden)= 0.19283E-01 rms(prec ) = 0.20826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 2.7507 2.2463 1.5176 0.9133 0.9133 0.9232 0.9232 0.9261 0.9261 0.6000 0.6000 0.6075 0.3596 0.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37768.67758971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61370437 PAW double counting = 34600.49197084 -33930.98443254 entropy T*S EENTRO = -0.02104657 eigenvalues EBANDS = -2593.82113129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24390996 eV energy without entropy = -444.22286339 energy(sigma->0) = -444.23689443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2062243E-02 (-0.4265432E-03) number of electron 325.9999728 magnetization augmentation part 9.1865172 magnetization Broyden mixing: rms(total) = 0.15809E-01 rms(broyden)= 0.15788E-01 rms(prec ) = 0.17272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0078 2.7882 2.2461 1.6598 0.9155 0.9155 0.8999 0.8999 0.9216 0.9216 0.5996 0.5996 0.6089 0.4445 0.3598 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37768.53341337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63129085 PAW double counting = 34636.22438933 -33966.72227491 entropy T*S EENTRO = -0.02175296 eigenvalues EBANDS = -2593.97882608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24597220 eV energy without entropy = -444.22421924 energy(sigma->0) = -444.23872121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.6351867E-03 (-0.3858319E-04) number of electron 325.9999728 magnetization augmentation part 9.1868258 magnetization Broyden mixing: rms(total) = 0.15247E-01 rms(broyden)= 0.15246E-01 rms(prec ) = 0.16660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 3.0227 2.2933 2.0136 0.9937 0.9937 0.8774 0.8774 0.8994 0.8994 0.8298 0.8298 0.5999 0.5999 0.6126 0.3596 0.4431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37768.51946502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63888963 PAW double counting = 34645.23707295 -33975.73765205 entropy T*S EENTRO = -0.02187675 eigenvalues EBANDS = -2593.99819109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24660739 eV energy without entropy = -444.22473064 energy(sigma->0) = -444.23931514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1457044E-02 (-0.3453265E-04) number of electron 325.9999728 magnetization augmentation part 9.1872693 magnetization Broyden mixing: rms(total) = 0.94969E-02 rms(broyden)= 0.94889E-02 rms(prec ) = 0.10478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 3.4345 2.5241 1.9487 1.3495 1.1194 1.1194 0.8999 0.8999 0.5996 0.5996 0.8558 0.8558 0.8448 0.3596 0.4430 0.6105 0.6731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37768.52757606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65538625 PAW double counting = 34660.11420047 -33990.62005460 entropy T*S EENTRO = -0.02146839 eigenvalues EBANDS = -2594.00316705 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24806443 eV energy without entropy = -444.22659604 energy(sigma->0) = -444.24090830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1767999E-02 (-0.6464119E-04) number of electron 325.9999728 magnetization augmentation part 9.1890358 magnetization Broyden mixing: rms(total) = 0.45621E-02 rms(broyden)= 0.45136E-02 rms(prec ) = 0.51624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1570 3.6301 2.6149 1.8467 1.8467 1.1020 1.1020 0.8883 0.8883 0.9104 0.9104 0.5998 0.5998 0.9588 0.7555 0.7555 0.6138 0.3596 0.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37768.23986087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65723395 PAW double counting = 34660.65793925 -33991.16527780 entropy T*S EENTRO = -0.02111210 eigenvalues EBANDS = -2594.29336980 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24983243 eV energy without entropy = -444.22872033 energy(sigma->0) = -444.24279506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.7996111E-03 (-0.3288432E-04) number of electron 325.9999728 magnetization augmentation part 9.1906513 magnetization Broyden mixing: rms(total) = 0.47443E-02 rms(broyden)= 0.47396E-02 rms(prec ) = 0.52835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 4.1093 2.6013 1.7742 1.2827 1.2827 0.8968 0.8968 1.2125 1.2125 0.5997 0.5997 0.8602 0.8602 0.9022 0.9022 0.8007 0.6136 0.3596 0.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37767.85102032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64762118 PAW double counting = 34653.88642980 -33984.39215496 entropy T*S EENTRO = -0.02093740 eigenvalues EBANDS = -2594.67518529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25063204 eV energy without entropy = -444.22969464 energy(sigma->0) = -444.24365291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4955053E-03 (-0.8624070E-05) number of electron 325.9999728 magnetization augmentation part 9.1905618 magnetization Broyden mixing: rms(total) = 0.42245E-02 rms(broyden)= 0.42239E-02 rms(prec ) = 0.46990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 4.4503 2.6280 2.3110 1.6114 1.6114 1.2180 0.8971 0.8971 0.9772 0.9772 0.9620 0.9620 0.5997 0.5997 0.7983 0.7983 0.3596 0.4430 0.7747 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37767.70850337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64910840 PAW double counting = 34658.83923834 -33989.34516884 entropy T*S EENTRO = -0.02092537 eigenvalues EBANDS = -2594.81949164 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25112755 eV energy without entropy = -444.23020218 energy(sigma->0) = -444.24415242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3544336E-03 (-0.7059879E-05) number of electron 325.9999728 magnetization augmentation part 9.1900375 magnetization Broyden mixing: rms(total) = 0.25015E-02 rms(broyden)= 0.24957E-02 rms(prec ) = 0.27085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 5.0995 2.4957 2.4957 1.6321 1.6321 1.1812 1.1812 0.8958 0.8958 0.5997 0.5997 0.8738 0.8738 0.9023 0.9023 0.9705 0.3596 0.4430 0.7684 0.7684 0.6139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37767.52457833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64826313 PAW double counting = 34662.73650045 -33993.24184072 entropy T*S EENTRO = -0.02113226 eigenvalues EBANDS = -2595.00330919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25148198 eV energy without entropy = -444.23034973 energy(sigma->0) = -444.24443790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1456 total energy-change (2. order) :-0.2047226E-03 (-0.2370065E-05) number of electron 325.9999728 magnetization augmentation part 9.1896167 magnetization Broyden mixing: rms(total) = 0.24315E-02 rms(broyden)= 0.24288E-02 rms(prec ) = 0.25820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 5.4636 2.6812 2.6812 1.4254 1.4254 1.5721 1.5721 0.8977 0.8977 0.9501 0.9501 0.5997 0.5997 1.0732 0.8865 0.8865 0.3596 0.4430 0.7891 0.7891 0.6139 0.7713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37767.41014785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64861673 PAW double counting = 34663.66342043 -33994.16960533 entropy T*S EENTRO = -0.02119093 eigenvalues EBANDS = -2595.11739469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25168670 eV energy without entropy = -444.23049577 energy(sigma->0) = -444.24462306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1138046E-03 (-0.2048930E-05) number of electron 325.9999728 magnetization augmentation part 9.1893850 magnetization Broyden mixing: rms(total) = 0.17234E-02 rms(broyden)= 0.17212E-02 rms(prec ) = 0.17986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 6.3856 3.2516 2.3988 2.1395 1.5414 1.5414 1.2537 0.8951 0.8951 0.5997 0.5997 1.0331 1.0331 0.9689 0.9689 0.3596 0.4430 0.8661 0.8661 0.8602 0.8602 0.8524 0.6138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37767.28388318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64638706 PAW double counting = 34661.17243303 -33991.67881371 entropy T*S EENTRO = -0.02133166 eigenvalues EBANDS = -2595.24120698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25180051 eV energy without entropy = -444.23046885 energy(sigma->0) = -444.24468996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1368 total energy-change (2. order) :-0.6425511E-04 (-0.1881771E-05) number of electron 325.9999728 magnetization augmentation part 9.1893075 magnetization Broyden mixing: rms(total) = 0.12418E-02 rms(broyden)= 0.12405E-02 rms(prec ) = 0.13119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 7.0284 3.2549 2.3855 2.3855 1.4738 1.4738 1.6048 1.1827 1.1827 0.8949 0.8949 0.9665 0.9665 0.5997 0.5997 0.8783 0.8783 0.3596 0.4430 0.8193 0.8193 0.6138 0.8640 0.7866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37767.17951077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64489907 PAW double counting = 34658.88467353 -33989.39091822 entropy T*S EENTRO = -0.02142524 eigenvalues EBANDS = -2595.34419807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25186476 eV energy without entropy = -444.23043953 energy(sigma->0) = -444.24472302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1585776E-04 (-0.3874742E-06) number of electron 325.9999728 magnetization augmentation part 9.1893164 magnetization Broyden mixing: rms(total) = 0.94373E-03 rms(broyden)= 0.94363E-03 rms(prec ) = 0.10019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 7.3642 3.5440 2.6569 2.1814 1.4422 1.4422 1.3004 1.3004 0.8955 0.8955 0.9965 0.9965 1.1863 0.5997 0.5997 1.0193 1.0193 0.3596 0.4430 0.8718 0.8718 0.6138 0.8389 0.8085 0.8085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37767.14446206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64496446 PAW double counting = 34658.22187294 -33988.72786700 entropy T*S EENTRO = -0.02140323 eigenvalues EBANDS = -2595.37960068 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25188062 eV energy without entropy = -444.23047739 energy(sigma->0) = -444.24474621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1035161E-04 (-0.4502755E-06) number of electron 325.9999728 magnetization augmentation part 9.1893983 magnetization Broyden mixing: rms(total) = 0.44176E-03 rms(broyden)= 0.44070E-03 rms(prec ) = 0.47355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 7.4115 3.5922 2.6435 2.1227 1.6682 1.4251 1.4251 1.2146 1.2146 0.8951 0.8951 0.9902 0.9902 0.5997 0.5997 0.9845 0.9845 0.8936 0.8936 0.3596 0.4430 0.8025 0.8025 0.6138 0.8221 0.7651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37767.11499313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64479054 PAW double counting = 34657.25285497 -33987.75861034 entropy T*S EENTRO = -0.02137114 eigenvalues EBANDS = -2595.40917681 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25189097 eV energy without entropy = -444.23051983 energy(sigma->0) = -444.24476726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3613321E-05 (-0.1252023E-06) number of electron 325.9999728 magnetization augmentation part 9.1893983 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.27274073 -Hartree energ DENC = -37767.10279190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64471536 PAW double counting = 34656.83053391 -33987.33628477 entropy T*S EENTRO = -0.02135768 eigenvalues EBANDS = -2595.42132444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25189459 eV energy without entropy = -444.23053691 energy(sigma->0) = -444.24477536 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.401E-02 ----------------------------------------------------------------------------------------------- -.934E+02 0.388E+02 0.363E+02 0.568E-13 0.682E-12 0.568E-13 0.935E+02 -.388E+02 -.363E+02 -.158E-02 0.154E-01 0.190E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50337 7.78392 0.68215 0.000948 -0.000553 0.002265 6.50726 9.75593 4.81726 0.009358 -0.012265 0.003394 0.75521 7.77993 2.08853 0.001831 -0.005977 0.002128 0.75726 9.70712 3.44375 -0.004326 0.002297 -0.007321 6.56955 13.71329 4.72729 -0.008091 0.247311 0.213518 0.78931 13.60978 3.32448 0.001096 0.000643 -0.034792 6.49663 11.61562 0.71543 -0.011840 -0.018910 0.034005 6.47550 5.81151 4.79067 0.005257 0.014536 -0.004756 0.76023 11.60931 2.08500 -0.002385 0.007782 -0.028830 0.72737 5.79298 3.40293 0.002504 0.010433 0.007293 2.57025 16.64075 5.66826 0.323821 0.013295 -0.335627 6.50566 7.79648 6.11985 0.003397 -0.004541 -0.000081 6.50785 9.72381 10.17641 0.000168 0.011908 0.013428 0.75677 7.81435 7.52095 0.002070 -0.006849 0.001204 0.76493 9.79732 8.80581 -0.003083 -0.041725 0.004189 6.51972 13.60045 10.28901 -0.222119 0.065103 0.060807 0.76110 13.63485 8.95588 0.112914 2.561164 -1.036070 6.51864 11.75386 6.08644 -0.015569 -0.000910 0.025770 6.47575 5.79203 10.21515 0.003378 0.012398 -0.011670 0.76528 11.77890 7.49314 -0.024340 -0.174858 -0.103076 0.72908 5.81734 8.83244 0.004643 0.010322 0.008399 2.67143 7.78386 0.68325 0.001809 -0.001236 0.000979 2.67768 9.74371 4.80997 -0.012429 -0.000106 0.005006 4.58790 7.78642 2.08770 0.001001 -0.000869 0.007537 4.59500 9.71501 3.44374 0.004293 -0.002721 0.015920 2.70042 13.64418 4.69109 0.036457 0.391470 0.201245 4.64537 13.66729 3.36523 0.013618 -0.032270 -0.105736 2.69505 11.61122 0.73047 0.003202 0.002992 0.025476 2.64330 5.80480 4.78911 0.003667 0.017103 -0.006070 4.60369 11.64580 2.13038 0.010473 -0.052298 -0.071417 4.55970 5.79825 3.40318 0.005050 0.014124 0.007782 2.66992 7.78887 6.11933 0.002363 -0.000413 -0.003810 2.68224 9.72533 10.18078 -0.001041 0.012150 0.018335 4.58762 7.80264 7.51356 0.002790 -0.001708 0.002849 4.59455 9.77727 8.80238 0.000564 0.003575 -0.012216 2.68709 13.59363 10.30778 0.043324 0.090824 -0.000649 4.58845 13.67683 8.91745 -0.052541 0.107785 0.019128 2.68495 11.72880 6.09490 0.006254 0.026316 0.058371 2.64425 5.79205 10.21639 0.005244 0.011331 -0.010551 4.60241 11.76096 7.49275 0.007894 0.018472 0.004126 4.55953 5.81118 8.83166 0.005269 0.010934 0.006286 4.62776 16.71326 8.05586 -0.096687 0.152278 -0.464649 2.65508 14.99881 5.67588 0.330378 0.155938 -0.440671 0.86162 14.93290 2.28480 -0.042559 0.005283 0.007588 2.55986 4.50549 5.86227 0.000242 -0.008381 0.004745 0.64240 4.48486 2.34066 -0.003586 -0.016604 -0.009261 2.77691 14.92095 0.50308 -0.009659 -0.079633 -0.030474 0.91338 15.22540 8.25069 1.823905 -3.577330 2.193223 2.55927 4.48741 0.44529 -0.004290 -0.015918 0.006134 0.64507 4.53298 7.74210 -0.004678 -0.017792 -0.007835 6.56642 15.03959 5.73854 -0.029889 -0.161675 -0.180214 4.71686 14.94711 2.27259 -0.097883 0.006417 0.094949 6.39036 4.51433 5.86622 -0.001642 -0.011789 0.005366 4.47653 4.49088 2.33952 -0.002376 -0.008967 -0.005350 6.60763 14.93507 0.47670 0.014017 -0.053512 -0.023034 4.53884 15.09096 8.04238 -0.019169 -0.196612 0.142229 6.39174 4.48770 0.44435 -0.003764 -0.014054 0.006989 4.47509 4.52405 7.74470 -0.002565 -0.018156 -0.008862 0.09487 15.03685 1.63187 0.025777 -0.020915 0.020339 7.15067 4.43037 6.51840 0.003036 0.003758 -0.001544 1.40097 4.39480 1.68902 0.003293 0.002762 -0.001043 2.00951 15.03508 1.15397 0.031514 -0.008928 -0.051838 0.42383 15.87425 7.79530 -1.678999 1.164687 -0.942245 7.14975 4.39829 1.09698 0.004077 0.000987 -0.000916 1.40684 4.44083 7.09284 0.004824 0.001029 -0.002781 7.25775 15.73582 5.70816 -0.112383 -0.115918 -0.133285 3.93671 15.04989 1.63159 0.041963 -0.037774 0.058022 3.31893 4.42039 6.51532 0.005289 0.004442 -0.002250 5.23467 4.40041 1.68722 0.002559 0.004039 0.001101 5.84510 15.03580 1.13806 0.020988 -0.008556 -0.043531 3.31808 4.39836 1.09681 0.003075 0.002977 0.001207 5.23624 4.43670 7.09381 0.004302 0.000238 -0.001180 3.39644 18.93235 7.02921 -0.164154 -0.353243 0.029416 3.56601 17.39793 6.85670 0.443324 -0.568794 -0.996812 6.13654 17.13820 7.81103 0.222509 0.148473 -0.027542 2.59344 17.22979 4.17923 0.075459 -0.513867 0.327597 4.21364 17.24086 9.49607 -0.045376 0.038876 0.012917 1.05479 16.89198 6.10938 -0.876340 0.337917 0.159257 3.30474 19.85815 7.19641 -0.450325 1.770451 0.783670 4.34846 18.45003 5.53982 0.318900 -1.298193 0.543800 ----------------------------------------------------------------------------------- total drift: 0.039323 0.010519 0.071718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2518945859 eV energy without entropy= -444.2305369059 energy(sigma->0) = -444.24477536 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.920 0.159 1.783 6 0.708 0.932 0.152 1.792 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.149 1.772 11 0.625 0.936 0.471 2.033 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.724 0.921 0.060 1.704 16 0.709 0.930 0.152 1.791 17 0.704 0.884 0.136 1.724 18 0.725 0.922 0.056 1.703 19 0.706 0.918 0.149 1.773 20 0.725 0.923 0.057 1.704 21 0.706 0.916 0.149 1.771 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.913 0.156 1.775 27 0.709 0.923 0.151 1.782 28 0.725 0.941 0.059 1.725 29 0.706 0.916 0.148 1.770 30 0.726 0.937 0.059 1.721 31 0.706 0.916 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.708 0.927 0.151 1.787 37 0.704 0.909 0.159 1.772 38 0.724 0.924 0.056 1.704 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.149 1.771 42 0.625 0.953 0.490 2.069 43 1.239 2.954 0.005 4.199 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 2.934 0.009 4.190 48 1.232 2.956 0.008 4.197 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.938 0.010 4.191 52 1.246 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.932 0.009 4.189 56 1.237 2.967 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.160 0.007 0.001 0.168 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.143 0.008 0.001 0.152 74 1.012 2.034 0.008 3.054 75 1.473 3.755 0.006 5.235 76 1.476 3.742 0.006 5.224 77 1.475 3.748 0.006 5.229 78 1.471 3.768 0.005 5.244 79 1.470 3.767 0.008 5.245 80 1.500 3.582 0.002 5.084 -------------------------------------------------- tot 61.83 110.33 4.96 177.12 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 862.518 User time (sec): 860.542 System time (sec): 1.976 Elapsed time (sec): 862.607 Maximum memory used (kb): 1599264. Average memory used (kb): N/A Minor page faults: 188376 Major page faults: 0 Voluntary context switches: 9279