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 16:31:38 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38 6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.37 26 2.37 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.37 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.335 0.659 0.525- 76 1.59 78 1.62 43 1.64 74 1.67 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38 17 0.100 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39 18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.845 0.228 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38 24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36 26 0.355 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.38 27 0.605 0.538 0.309- 52 1.68 26 2.36 30 2.37 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.600 0.459 0.195- 25 2.34 7 2.37 27 2.37 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36 37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39 38 0.349 0.464 0.563- 23 2.38 26 2.38 40 2.38 20 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.602 0.660 0.740- 77 1.59 75 1.60 56 1.64 74 1.68 43 0.357 0.594 0.519- 26 1.63 11 1.64 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.130 0.599 0.753- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.595 0.595 0.744- 37 1.63 42 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.033 0.623 0.732- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.622 0.521- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.438 0.745 0.654- 79 0.99 74 0.465 0.684 0.633- 11 1.67 42 1.68 75 0.803 0.675 0.721- 42 1.60 76 0.362 0.678 0.388- 11 1.59 77 0.556 0.680 0.876- 42 1.59 78 0.129 0.669 0.553- 11 1.62 79 0.418 0.782 0.676- 73 0.99 80 0.594 0.747 0.508- 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) 0.848311990 0.307115860 0.062963150 0.848734680 0.385117680 0.444576760 0.098273290 0.307001940 0.192986340 0.098477440 0.383134590 0.317905780 0.855488800 0.541266430 0.436823370 0.104037530 0.537490480 0.307504510 0.849097840 0.458397620 0.065153440 0.844948730 0.229297650 0.442202790 0.099489970 0.458350670 0.192949800 0.094826980 0.228548530 0.313904770 0.334581760 0.658604890 0.525226560 0.848717560 0.307667180 0.564517020 0.849055380 0.383569020 0.938964040 0.098669880 0.308091010 0.693808520 0.099422760 0.386245300 0.812585790 0.849231300 0.537396630 0.948870840 0.099916380 0.541526250 0.823152650 0.850024090 0.464017780 0.562001990 0.844974850 0.228499380 0.942741790 0.099072470 0.465331250 0.693423690 0.095030200 0.229353330 0.814844130 0.348337890 0.307085530 0.063005190 0.348920420 0.385072000 0.444207670 0.598357020 0.307092150 0.192918050 0.599147040 0.383120030 0.317957150 0.354623640 0.540627470 0.435039760 0.605498260 0.538417340 0.308615240 0.350379640 0.458284850 0.066374930 0.344941600 0.229066180 0.442044010 0.600499880 0.458808030 0.194511400 0.594972180 0.228669140 0.313869630 0.348426570 0.307504060 0.564338020 0.349497030 0.383684570 0.939485980 0.598511980 0.307875330 0.693511380 0.599197140 0.385850950 0.812315140 0.348122540 0.536765690 0.950986420 0.596321640 0.540518650 0.822276130 0.349428170 0.464052190 0.562528550 0.344971160 0.228466600 0.942822980 0.599959330 0.464404400 0.692642980 0.594942650 0.229233500 0.814795590 0.601738560 0.660232010 0.740132580 0.357186630 0.594099900 0.518916170 0.111615380 0.589526020 0.211526960 0.333912510 0.177857010 0.541204820 0.083623650 0.176922130 0.215921270 0.362422420 0.588632780 0.046659620 0.129593900 0.599299840 0.753239620 0.333729080 0.176964180 0.041123450 0.083927310 0.178592780 0.714467890 0.853010420 0.594064400 0.525931030 0.614193130 0.589765410 0.211086390 0.833767320 0.178140940 0.541489840 0.583930830 0.177058520 0.215850140 0.861764300 0.589380960 0.044707820 0.594553720 0.595455770 0.743692070 0.833882420 0.177008480 0.041062250 0.583802990 0.178376490 0.714678270 0.011981920 0.593549200 0.151236210 0.933057940 0.174728490 0.601578300 0.182678520 0.173309270 0.155868490 0.262451050 0.593675180 0.106027180 0.032775370 0.622894550 0.732372260 0.932860500 0.173410590 0.101205580 0.183389020 0.174976430 0.654589120 0.942606110 0.621756290 0.521049760 0.513317530 0.593885530 0.151745360 0.433100880 0.174408680 0.601340850 0.682898680 0.173444370 0.155718220 0.762163630 0.594038810 0.104992500 0.432776610 0.173385950 0.101195770 0.683193100 0.174885470 0.654686860 0.437527110 0.744981170 0.653543860 0.464580310 0.684054280 0.633195770 0.803179890 0.674727380 0.720956260 0.361799200 0.678431680 0.387677930 0.556362780 0.680220730 0.875959040 0.129272010 0.668557600 0.552845080 0.417698710 0.782279690 0.675666940 0.594277640 0.746833250 0.507755870 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) 0.84831199 0.30711586 0.06296315 0.84873468 0.38511768 0.44457676 0.09827329 0.30700194 0.19298634 0.09847744 0.38313459 0.31790578 0.85548880 0.54126643 0.43682337 0.10403753 0.53749048 0.30750451 0.84909784 0.45839762 0.06515344 0.84494873 0.22929765 0.44220279 0.09948997 0.45835067 0.19294980 0.09482698 0.22854853 0.31390477 0.33458176 0.65860489 0.52522656 0.84871756 0.30766718 0.56451702 0.84905538 0.38356902 0.93896404 0.09866988 0.30809101 0.69380852 0.09942276 0.38624530 0.81258579 0.84923130 0.53739663 0.94887084 0.09991638 0.54152625 0.82315265 0.85002409 0.46401778 0.56200199 0.84497485 0.22849938 0.94274179 0.09907247 0.46533125 0.69342369 0.09503020 0.22935333 0.81484413 0.34833789 0.30708553 0.06300519 0.34892042 0.38507200 0.44420767 0.59835702 0.30709215 0.19291805 0.59914704 0.38312003 0.31795715 0.35462364 0.54062747 0.43503976 0.60549826 0.53841734 0.30861524 0.35037964 0.45828485 0.06637493 0.34494160 0.22906618 0.44204401 0.60049988 0.45880803 0.19451140 0.59497218 0.22866914 0.31386963 0.34842657 0.30750406 0.56433802 0.34949703 0.38368457 0.93948598 0.59851198 0.30787533 0.69351138 0.59919714 0.38585095 0.81231514 0.34812254 0.53676569 0.95098642 0.59632164 0.54051865 0.82227613 0.34942817 0.46405219 0.56252855 0.34497116 0.22846660 0.94282298 0.59995933 0.46440440 0.69264298 0.59494265 0.22923350 0.81479559 0.60173856 0.66023201 0.74013258 0.35718663 0.59409990 0.51891617 0.11161538 0.58952602 0.21152696 0.33391251 0.17785701 0.54120482 0.08362365 0.17692213 0.21592127 0.36242242 0.58863278 0.04665962 0.12959390 0.59929984 0.75323962 0.33372908 0.17696418 0.04112345 0.08392731 0.17859278 0.71446789 0.85301042 0.59406440 0.52593103 0.61419313 0.58976541 0.21108639 0.83376732 0.17814094 0.54148984 0.58393083 0.17705852 0.21585014 0.86176430 0.58938096 0.04470782 0.59455372 0.59545577 0.74369207 0.83388242 0.17700848 0.04106225 0.58380299 0.17837649 0.71467827 0.01198192 0.59354920 0.15123621 0.93305794 0.17472849 0.60157830 0.18267852 0.17330927 0.15586849 0.26245105 0.59367518 0.10602718 0.03277537 0.62289455 0.73237226 0.93286050 0.17341059 0.10120558 0.18338902 0.17497643 0.65458912 0.94260611 0.62175629 0.52104976 0.51331753 0.59388553 0.15174536 0.43310088 0.17440868 0.60134085 0.68289868 0.17344437 0.15571822 0.76216363 0.59403881 0.10499250 0.43277661 0.17338595 0.10119577 0.68319310 0.17488547 0.65468686 0.43752711 0.74498117 0.65354386 0.46458031 0.68405428 0.63319577 0.80317989 0.67472738 0.72095626 0.36179920 0.67843168 0.38767793 0.55636278 0.68022073 0.87595904 0.12927201 0.66855760 0.55284508 0.41769871 0.78227969 0.67566694 0.59427764 0.74683325 0.50775587 position of ions in cartesian coordinates (Angst): 6.50069961 7.77807769 0.68234803 6.50393873 9.75356739 4.81799394 0.75307805 7.77519253 2.09144314 0.75464247 9.70334325 3.44522759 6.55569622 13.70822186 4.73396843 0.79725000 13.61259139 3.33250633 6.50672166 11.60946980 0.70608477 6.47492661 5.80723814 4.79226661 0.76240159 11.60828074 2.09104715 0.72666863 5.78826578 3.40186761 2.56393349 16.67995917 5.69201679 6.50380753 7.79204053 6.11781772 6.50639628 9.71434571 10.17579743 0.75611716 7.80277454 7.51898332 0.76188655 9.78212572 8.80620348 6.50774438 13.61021453 10.28316000 0.76566921 13.71480211 8.92071929 6.51381960 11.75180710 6.09056169 6.47512677 5.78702100 10.21673789 0.75920224 11.78507230 7.51481282 0.72822593 5.80864831 8.83067770 2.66934808 7.77730955 0.68280363 2.67381207 9.75241049 4.81399401 4.58526968 7.77747721 2.09070307 4.59132368 9.70297450 3.44578430 2.71751642 13.69203943 4.71463899 4.63999372 13.63606524 3.34454360 2.68499422 11.60661377 0.71932237 2.64332197 5.80137589 4.79054587 4.60169063 11.61986393 2.10797061 4.55933131 5.79132037 3.40148679 2.67002765 7.78790932 6.11587785 2.67823069 9.71727216 10.18145383 4.58645715 7.79731218 7.51576314 4.59170760 9.77213833 8.80327037 2.66769784 13.59423522 10.30608709 4.56967236 13.68928343 8.91122021 2.67770301 11.75267857 6.09626815 2.64354850 5.78619080 10.21761777 4.59754834 11.76159872 7.50635206 4.55910502 5.80561347 8.83015166 4.61118276 16.72116793 8.02100920 2.73715686 15.04629289 5.62362945 0.85531982 14.93045389 2.29237266 2.55880496 4.50444221 5.86517735 0.64081639 4.48076525 2.33999494 2.77727925 14.90783151 0.50566243 0.99309102 15.17798761 8.16305360 2.55739931 4.48183022 0.44566552 0.64314337 4.52307646 7.74287429 6.53670415 15.04539381 5.69965131 4.70662337 14.93651673 2.28759809 6.38924235 4.51163307 5.86826618 4.47472034 4.48421949 2.33922409 6.60378601 14.92678007 0.48451027 4.55612461 15.08063192 8.05958432 6.39012437 4.48295217 0.44500228 4.47374069 4.51759866 7.74515423 0.09181865 15.03234575 1.63898613 7.15011630 4.42520868 6.51946045 1.39988377 4.38926523 1.68918735 2.01118864 15.03553634 1.14904412 0.25116094 15.77555195 7.93690860 7.14860330 4.39183128 1.09679118 1.40532840 4.43148806 7.09395249 7.22328488 15.74672415 5.64675172 3.93360356 15.04086371 1.64450392 3.31889535 4.41710911 6.51688714 5.23312087 4.39268680 1.68755884 5.84053611 15.04474571 1.13783102 3.31641044 4.39120725 1.09668487 5.23537704 4.42918439 7.09501172 3.35281400 18.86754211 7.08262473 3.56012537 17.32449551 6.86210719 6.15484782 17.08828057 7.81319044 2.77250345 17.18209641 4.20136652 4.26346362 17.22740625 9.49299587 0.99062434 16.93202349 5.99132587 3.20086698 19.81217188 7.32237830 4.55400898 18.91444826 5.50268238 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 2350 Maximum index for augmentation-charges 4215 (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) : 0.2089915E+04 (-0.1161235E+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 = 22711.00998464 -Hartree energ DENC = -36889.18367929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65942194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00064922 eigenvalues EBANDS = -541.65792093 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.91451002 eV energy without entropy = 2089.91515924 energy(sigma->0) = 2089.91472643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2231655E+04 (-0.2140821E+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 = 22711.00998464 -Hartree energ DENC = -36889.18367929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65942194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01311104 eigenvalues EBANDS = -2773.30006899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.74009985 eV energy without entropy = -141.72698882 energy(sigma->0) = -141.73572951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3243519E+03 (-0.3209164E+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 = 22711.00998464 -Hartree energ DENC = -36889.18367929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65942194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02814147 eigenvalues EBANDS = -3097.63691343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.09197473 eV energy without entropy = -466.06383326 energy(sigma->0) = -466.08259424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1240529E+02 (-0.1235065E+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 = 22711.00998464 -Hartree energ DENC = -36889.18367929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65942194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03011975 eigenvalues EBANDS = -3110.04022412 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.49726371 eV energy without entropy = -478.46714395 energy(sigma->0) = -478.48722379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4675798E+00 (-0.4673175E+00) number of electron 326.0000051 magnetization augmentation part 12.2567791 magnetization Broyden mixing: rms(total) = 0.43101E+01 rms(broyden)= 0.43069E+01 rms(prec ) = 0.45057E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -36889.18367929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.65942194 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03014217 eigenvalues EBANDS = -3110.50778153 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.96484352 eV energy without entropy = -478.93470136 energy(sigma->0) = -478.95479613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3149249E+02 (-0.1460623E+02) number of electron 326.0000035 magnetization augmentation part 8.4575923 magnetization Broyden mixing: rms(total) = 0.38191E+01 rms(broyden)= 0.38168E+01 rms(prec ) = 0.41058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5905 0.5905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37286.08256452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34290525 PAW double counting = 19961.76803258 -19293.00924534 entropy T*S EENTRO = -0.02038057 eigenvalues EBANDS = -2702.36295825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.47235200 eV energy without entropy = -447.45197143 energy(sigma->0) = -447.46555848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.7106916E+01 (-0.3080504E+02) number of electron 326.0000061 magnetization augmentation part 9.4381220 magnetization Broyden mixing: rms(total) = 0.20985E+01 rms(broyden)= 0.20955E+01 rms(prec ) = 0.22147E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7785 1.1573 0.3997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37318.39064279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.25411230 PAW double counting = 24047.37208209 -23377.35921685 entropy T*S EENTRO = -0.03076682 eigenvalues EBANDS = -2678.31669468 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.57926789 eV energy without entropy = -454.54850107 energy(sigma->0) = -454.56901228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6068589E+01 (-0.8824523E+00) number of electron 326.0000062 magnetization augmentation part 9.5016539 magnetization Broyden mixing: rms(total) = 0.12654E+01 rms(broyden)= 0.12652E+01 rms(prec ) = 0.13737E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 0.4523 0.9587 2.0479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37361.20608901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.55483762 PAW double counting = 29281.59589185 -28612.18519911 entropy T*S EENTRO = 0.00327590 eigenvalues EBANDS = -2633.16525451 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.51067841 eV energy without entropy = -448.51395431 energy(sigma->0) = -448.51177038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2594475E+01 (-0.1927006E+01) number of electron 326.0000059 magnetization augmentation part 8.9798936 magnetization Broyden mixing: rms(total) = 0.92709E+00 rms(broyden)= 0.92229E+00 rms(prec ) = 0.99565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 2.0397 0.9903 0.4309 0.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37388.42011009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58857983 PAW double counting = 35111.19154825 -34442.77789070 entropy T*S EENTRO = 0.01576927 eigenvalues EBANDS = -2608.40595872 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91620331 eV energy without entropy = -445.93197259 energy(sigma->0) = -445.92145974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.7694383E+00 (-0.3994658E+00) number of electron 326.0000055 magnetization augmentation part 8.8973378 magnetization Broyden mixing: rms(total) = 0.10390E+01 rms(broyden)= 0.10380E+01 rms(prec ) = 0.11005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8315 1.9881 0.9840 0.4410 0.3722 0.3722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37389.28243177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67919519 PAW double counting = 35272.41461165 -34603.84795838 entropy T*S EENTRO = 0.04465839 eigenvalues EBANDS = -2607.04669889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14676497 eV energy without entropy = -445.19142336 energy(sigma->0) = -445.16165110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5919051E+00 (-0.6171831E-01) number of electron 326.0000057 magnetization augmentation part 9.0608060 magnetization Broyden mixing: rms(total) = 0.61757E+00 rms(broyden)= 0.61656E+00 rms(prec ) = 0.66693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8809 1.7520 0.9075 0.9075 0.9027 0.4816 0.3341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37388.28728446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39687209 PAW double counting = 34928.67510469 -34259.87737628 entropy T*S EENTRO = -0.01177270 eigenvalues EBANDS = -2607.34226206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.55485987 eV energy without entropy = -444.54308717 energy(sigma->0) = -444.55093564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.4038723E+00 (-0.9510202E+00) number of electron 326.0000059 magnetization augmentation part 9.4780683 magnetization Broyden mixing: rms(total) = 0.70580E+00 rms(broyden)= 0.70063E+00 rms(prec ) = 0.81097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9143 2.1880 0.9962 0.9962 0.7310 0.7310 0.4555 0.3021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37387.02499308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.02592483 PAW double counting = 34131.82431145 -33462.54269987 entropy T*S EENTRO = 0.00583154 eigenvalues EBANDS = -2609.13896586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95873214 eV energy without entropy = -444.96456368 energy(sigma->0) = -444.96067599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4569725E+00 (-0.1410513E+00) number of electron 326.0000042 magnetization augmentation part 8.8773232 magnetization Broyden mixing: rms(total) = 0.81346E+00 rms(broyden)= 0.80967E+00 rms(prec ) = 0.88012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 2.1784 0.9909 0.9909 0.7327 0.7327 0.4567 0.3019 0.0245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37387.41495418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29585569 PAW double counting = 35110.42641958 -34441.25337042 entropy T*S EENTRO = -0.09356369 eigenvalues EBANDS = -2609.35400551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50175969 eV energy without entropy = -444.40819599 energy(sigma->0) = -444.47057179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1823015E+00 (-0.4458788E-01) number of electron 326.0000047 magnetization augmentation part 8.9060387 magnetization Broyden mixing: rms(total) = 0.65542E+00 rms(broyden)= 0.65452E+00 rms(prec ) = 0.71694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8155 1.7580 1.7580 0.9041 0.9041 0.5098 0.5098 0.4403 0.3260 0.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37387.81903590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24510440 PAW double counting = 35094.43521454 -34425.24065946 entropy T*S EENTRO = -0.09601255 eigenvalues EBANDS = -2608.73592808 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31945820 eV energy without entropy = -444.22344565 energy(sigma->0) = -444.28745402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1411443E-01 (-0.3816235E+00) number of electron 326.0000052 magnetization augmentation part 9.3128778 magnetization Broyden mixing: rms(total) = 0.67819E+00 rms(broyden)= 0.67486E+00 rms(prec ) = 0.73550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8346 2.0480 2.0480 0.9913 0.6054 0.6054 0.6037 0.6037 0.3819 0.2849 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37384.52608954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89235467 PAW double counting = 34504.96608302 -33835.46697253 entropy T*S EENTRO = -0.03909885 eigenvalues EBANDS = -2612.05170825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33357263 eV energy without entropy = -444.29447378 energy(sigma->0) = -444.32053968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.1687125E+00 (-0.1298352E-01) number of electron 326.0000054 magnetization augmentation part 9.3288741 magnetization Broyden mixing: rms(total) = 0.54269E+00 rms(broyden)= 0.54255E+00 rms(prec ) = 0.59040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8781 2.1556 2.1556 1.1717 0.8600 0.8600 0.5565 0.5565 0.4286 0.4286 0.3038 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37382.80163523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95396558 PAW double counting = 34451.40195939 -33781.82935674 entropy T*S EENTRO = -0.06057951 eigenvalues EBANDS = -2613.72107243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16486009 eV energy without entropy = -444.10428058 energy(sigma->0) = -444.14466692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1046380E+00 (-0.7734191E-01) number of electron 326.0000055 magnetization augmentation part 9.1878374 magnetization Broyden mixing: rms(total) = 0.10572E+00 rms(broyden)= 0.92752E-01 rms(prec ) = 0.98273E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 2.5155 1.5804 1.5804 0.8434 0.8434 0.7003 0.7003 0.4368 0.4117 0.4117 0.3057 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37382.13107479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12170277 PAW double counting = 34602.14053165 -33932.60598636 entropy T*S EENTRO = -0.06656692 eigenvalues EBANDS = -2614.41068725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06022205 eV energy without entropy = -443.99365513 energy(sigma->0) = -444.03803307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.7477964E-01 (-0.5215840E-02) number of electron 326.0000055 magnetization augmentation part 9.1622635 magnetization Broyden mixing: rms(total) = 0.96764E-01 rms(broyden)= 0.96091E-01 rms(prec ) = 0.10568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9049 2.5547 1.7550 1.7550 0.8164 0.8164 0.8348 0.8348 0.4730 0.4730 0.5150 0.4490 0.3048 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37384.54900238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25968057 PAW double counting = 34823.56299019 -34154.10380181 entropy T*S EENTRO = -0.06344319 eigenvalues EBANDS = -2612.13328392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13500168 eV energy without entropy = -444.07155849 energy(sigma->0) = -444.11385395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.6437286E-02 (-0.2516988E-02) number of electron 326.0000056 magnetization augmentation part 9.1946623 magnetization Broyden mixing: rms(total) = 0.39455E-01 rms(broyden)= 0.39091E-01 rms(prec ) = 0.41704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 2.6163 1.8747 1.8747 0.8197 0.8197 0.9201 0.9201 0.7490 0.6463 0.4565 0.4565 0.4346 0.3054 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37385.56817330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30070323 PAW double counting = 34886.16998250 -34216.71271898 entropy T*S EENTRO = -0.06683063 eigenvalues EBANDS = -2611.15626063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14143897 eV energy without entropy = -444.07460834 energy(sigma->0) = -444.11916209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6883372E-02 (-0.5158021E-03) number of electron 326.0000056 magnetization augmentation part 9.2106579 magnetization Broyden mixing: rms(total) = 0.51072E-01 rms(broyden)= 0.50912E-01 rms(prec ) = 0.57223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 2.6924 1.8603 1.8603 1.6002 0.8310 0.8310 0.8619 0.8619 0.8658 0.6187 0.4618 0.4618 0.4391 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37385.50422337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32542945 PAW double counting = 34898.98249687 -34229.51461078 entropy T*S EENTRO = -0.06544574 eigenvalues EBANDS = -2611.26382761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14832234 eV energy without entropy = -444.08287660 energy(sigma->0) = -444.12650710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.2388872E-02 (-0.9221659E-03) number of electron 326.0000055 magnetization augmentation part 9.1787648 magnetization Broyden mixing: rms(total) = 0.31053E-01 rms(broyden)= 0.30779E-01 rms(prec ) = 0.33835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9877 2.7448 2.1124 1.6199 1.6199 1.1167 1.1167 0.8101 0.8101 0.8557 0.4646 0.4646 0.5709 0.5709 0.4400 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37384.74520591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35222732 PAW double counting = 34908.37037272 -34238.90761280 entropy T*S EENTRO = -0.06580033 eigenvalues EBANDS = -2612.04655106 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15071121 eV energy without entropy = -444.08491088 energy(sigma->0) = -444.12877777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.2825174E-02 (-0.1639890E-03) number of electron 326.0000055 magnetization augmentation part 9.1797621 magnetization Broyden mixing: rms(total) = 0.23902E-01 rms(broyden)= 0.23832E-01 rms(prec ) = 0.26966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0020 2.9910 2.3773 1.6387 1.6387 1.3156 0.8077 0.8077 0.8858 0.8858 0.6372 0.6372 0.4623 0.4623 0.5602 0.4390 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37384.32283631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35993793 PAW double counting = 34916.20006841 -34246.74087706 entropy T*S EENTRO = -0.06362452 eigenvalues EBANDS = -2612.47806367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15353639 eV energy without entropy = -444.08991187 energy(sigma->0) = -444.13232821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1484507E-02 (-0.3369951E-04) number of electron 326.0000055 magnetization augmentation part 9.1819920 magnetization Broyden mixing: rms(total) = 0.18261E-01 rms(broyden)= 0.18258E-01 rms(prec ) = 0.20704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 3.4399 2.5685 1.6379 1.6379 1.6341 0.8339 0.8339 1.0435 0.8562 0.8562 0.8046 0.6169 0.6169 0.4630 0.4630 0.4395 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37383.94516850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35894710 PAW double counting = 34910.49798758 -34241.03367456 entropy T*S EENTRO = -0.06408004 eigenvalues EBANDS = -2612.86089132 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15502089 eV energy without entropy = -444.09094085 energy(sigma->0) = -444.13366088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1898242E-02 (-0.1919217E-03) number of electron 326.0000056 magnetization augmentation part 9.1925227 magnetization Broyden mixing: rms(total) = 0.84411E-02 rms(broyden)= 0.82923E-02 rms(prec ) = 0.95645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 3.5726 2.5665 1.6543 1.6543 1.4821 1.2794 0.8344 0.8344 0.8725 0.8725 0.6891 0.6891 0.6745 0.6745 0.4629 0.4629 0.4395 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37383.49826472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35144904 PAW double counting = 34903.83070392 -34234.36139351 entropy T*S EENTRO = -0.06547840 eigenvalues EBANDS = -2613.30579431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15691914 eV energy without entropy = -444.09144074 energy(sigma->0) = -444.13509300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.5515048E-03 (-0.1719393E-04) number of electron 326.0000056 magnetization augmentation part 9.1939699 magnetization Broyden mixing: rms(total) = 0.89164E-02 rms(broyden)= 0.89042E-02 rms(prec ) = 0.10269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 4.8309 2.4894 2.4894 1.8041 1.8041 1.0706 1.0706 0.8387 0.8387 0.8443 0.8443 0.8438 0.6578 0.6578 0.6533 0.4630 0.4630 0.4395 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37383.37244133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34850858 PAW double counting = 34903.28380558 -34233.81555949 entropy T*S EENTRO = -0.06517631 eigenvalues EBANDS = -2613.42846651 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15747064 eV energy without entropy = -444.09229433 energy(sigma->0) = -444.13574520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1082378E-02 (-0.2673310E-04) number of electron 326.0000056 magnetization augmentation part 9.1938405 magnetization Broyden mixing: rms(total) = 0.10401E-01 rms(broyden)= 0.10354E-01 rms(prec ) = 0.11275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2020 5.5710 2.5236 2.5236 1.7838 1.7838 1.0640 1.0640 0.8370 0.8370 0.9063 0.9063 0.9445 0.7121 0.7121 0.4629 0.4629 0.6108 0.6108 0.4395 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37383.08629622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35152261 PAW double counting = 34908.39031932 -34238.92735696 entropy T*S EENTRO = -0.06391602 eigenvalues EBANDS = -2613.71468460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15855302 eV energy without entropy = -444.09463700 energy(sigma->0) = -444.13724768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1016961E-03 (-0.2285322E-04) number of electron 326.0000056 magnetization augmentation part 9.1892151 magnetization Broyden mixing: rms(total) = 0.73736E-02 rms(broyden)= 0.73398E-02 rms(prec ) = 0.76849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 5.8488 2.5879 2.5879 1.7726 1.7726 1.0181 1.0181 0.8327 0.8327 1.0402 1.0402 0.8985 0.8985 0.4629 0.4629 0.7100 0.7100 0.6164 0.6164 0.4395 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37382.96895806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35280298 PAW double counting = 34909.49733467 -34240.03478359 entropy T*S EENTRO = -0.06380547 eigenvalues EBANDS = -2613.83310408 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15865472 eV energy without entropy = -444.09484924 energy(sigma->0) = -444.13738622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1344835E-03 (-0.3740512E-05) number of electron 326.0000056 magnetization augmentation part 9.1895023 magnetization Broyden mixing: rms(total) = 0.28692E-02 rms(broyden)= 0.27994E-02 rms(prec ) = 0.29440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2545 6.3483 2.9055 2.3882 1.8352 1.6976 1.6976 1.0719 1.0719 0.8328 0.8328 0.8908 0.8908 0.9337 0.9337 0.7149 0.7149 0.4629 0.4629 0.6202 0.6202 0.4395 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37382.91823401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35205698 PAW double counting = 34908.75349091 -34239.29042852 entropy T*S EENTRO = -0.06469524 eigenvalues EBANDS = -2613.88283816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15878920 eV energy without entropy = -444.09409396 energy(sigma->0) = -444.13722412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) :-0.1929842E-03 (-0.2882547E-05) number of electron 326.0000056 magnetization augmentation part 9.1902724 magnetization Broyden mixing: rms(total) = 0.16547E-02 rms(broyden)= 0.16516E-02 rms(prec ) = 0.17005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 6.7724 3.1378 2.2198 2.2198 1.6925 1.6925 1.0609 1.0609 0.8319 0.8319 0.9248 0.9248 0.9194 0.8793 0.8793 0.4629 0.4629 0.7358 0.7358 0.6217 0.6217 0.4395 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37382.82512011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34832942 PAW double counting = 34905.98392428 -34236.51980101 entropy T*S EENTRO = -0.06456570 eigenvalues EBANDS = -2613.97360790 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15898218 eV energy without entropy = -444.09441648 energy(sigma->0) = -444.13746028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.4819709E-04 (-0.5235062E-06) number of electron 326.0000056 magnetization augmentation part 9.1901624 magnetization Broyden mixing: rms(total) = 0.10634E-02 rms(broyden)= 0.10596E-02 rms(prec ) = 0.11185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 7.0504 3.3370 2.4069 2.4069 1.7285 1.7285 1.1439 1.1439 1.0835 1.0835 1.0880 0.8330 0.8330 0.8679 0.8679 0.4629 0.4629 0.7284 0.7284 0.7299 0.6216 0.6216 0.4395 0.3052 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37382.77543461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34697887 PAW double counting = 34904.60832703 -34235.14380426 entropy T*S EENTRO = -0.06463781 eigenvalues EBANDS = -2614.02231845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15903038 eV energy without entropy = -444.09439257 energy(sigma->0) = -444.13748444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.4064175E-04 (-0.4343545E-06) number of electron 326.0000056 magnetization augmentation part 9.1899619 magnetization Broyden mixing: rms(total) = 0.99091E-03 rms(broyden)= 0.98695E-03 rms(prec ) = 0.11041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 7.0996 3.8107 2.4908 2.1715 1.6919 1.6919 1.8193 1.0748 1.0748 1.1045 1.1045 0.8323 0.8323 0.9100 0.9100 0.1817 0.3052 0.4629 0.4629 0.4395 0.7711 0.7711 0.7236 0.7236 0.6222 0.6222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37382.75543930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34697354 PAW double counting = 34905.00495832 -34235.54070247 entropy T*S EENTRO = -0.06468299 eigenvalues EBANDS = -2614.04203697 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15907102 eV energy without entropy = -444.09438803 energy(sigma->0) = -444.13751003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1685639E-04 (-0.5379737E-06) number of electron 326.0000056 magnetization augmentation part 9.1906847 magnetization Broyden mixing: rms(total) = 0.81726E-03 rms(broyden)= 0.80919E-03 rms(prec ) = 0.88419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 7.1702 3.9698 2.4804 2.1740 2.1740 1.7071 1.7071 1.1041 1.1041 1.1286 1.1286 0.8328 0.8328 0.9078 0.9078 0.1817 0.3052 0.4629 0.4629 0.8532 0.8532 0.4395 0.7793 0.7133 0.7133 0.6223 0.6223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37382.75002306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34662848 PAW double counting = 34904.83244967 -34235.36814684 entropy T*S EENTRO = -0.06461955 eigenvalues EBANDS = -2614.04723542 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15908788 eV energy without entropy = -444.09446833 energy(sigma->0) = -444.13754803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5235830E-05 (-0.1846484E-06) number of electron 326.0000056 magnetization augmentation part 9.1906847 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.00998464 -Hartree energ DENC = -37382.73389093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34678322 PAW double counting = 34904.90363345 -34235.43917506 entropy T*S EENTRO = -0.06462563 eigenvalues EBANDS = -2614.06367701 atomic energy EATOM = 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0.109E+02 -.168E+02 -.437E+02 -.109E-02 0.164E-02 -.611E-02 0.194E+03 -.744E+03 0.391E+02 -.233E+03 0.756E+03 -.302E+02 0.397E+02 -.119E+02 -.903E+01 0.392E-02 0.352E-02 0.196E-02 0.876E+02 -.858E+03 -.124E+03 -.936E+02 0.902E+03 0.134E+03 0.570E+01 -.438E+02 -.919E+01 0.312E-02 -.700E-02 -.454E-02 -.158E+03 -.812E+03 0.214E+03 0.160E+03 0.816E+03 -.217E+03 -.231E+01 -.516E+01 0.270E+01 -.167E-02 -.643E-02 0.351E-02 ----------------------------------------------------------------------------------------------- -.719E+02 0.521E+02 0.224E+02 0.568E-13 0.227E-12 0.000E+00 0.719E+02 -.521E+02 -.224E+02 0.703E-02 0.405E-01 -.911E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50070 7.77808 0.68235 0.002936 -0.009380 0.001187 6.50394 9.75357 4.81799 0.007747 0.002219 0.016509 0.75308 7.77519 2.09144 0.002020 0.000638 0.004713 0.75464 9.70334 3.44523 0.005912 0.004420 -0.005739 6.55570 13.70822 4.73397 0.032630 0.008278 -0.010557 0.79725 13.61259 3.33251 -0.031973 -0.009748 -0.023293 6.50672 11.60947 0.70608 0.010334 0.048861 -0.033201 6.47493 5.80724 4.79227 0.002146 0.001343 -0.004204 0.76240 11.60828 2.09105 0.001348 0.018697 0.009144 0.72667 5.78827 3.40187 0.001808 0.002901 0.003045 2.56393 16.67996 5.69202 0.253396 0.096493 -0.220422 6.50381 7.79204 6.11782 0.000604 -0.000021 -0.004370 6.50640 9.71435 10.17580 0.002515 0.009785 0.008075 0.75612 7.80277 7.51898 0.004164 0.017310 0.006102 0.76189 9.78213 8.80620 0.004795 0.032989 -0.030007 6.50774 13.61021 10.28316 -0.017404 0.026746 0.010363 0.76567 13.71480 8.92072 0.066960 0.326590 -0.107849 6.51382 11.75181 6.09056 0.003628 -0.001298 0.046594 6.47513 5.78702 10.21674 -0.000696 -0.001090 -0.003802 0.75920 11.78507 7.51481 0.008041 -0.076370 -0.052107 0.72823 5.80865 8.83068 0.001685 0.004825 0.004667 2.66935 7.77731 0.68280 -0.001954 -0.003235 -0.000556 2.67381 9.75241 4.81399 -0.012076 0.033989 0.033384 4.58527 7.77748 2.09070 -0.002594 -0.010159 0.002826 4.59132 9.70297 3.44578 -0.010184 0.019134 -0.009259 2.71752 13.69204 4.71464 -0.039101 -0.138362 -0.089363 4.63999 13.63607 3.34454 0.030673 -0.005886 -0.037982 2.68499 11.60661 0.71932 0.003007 -0.009842 0.001928 2.64332 5.80138 4.79055 0.002321 0.009656 -0.003265 4.60169 11.61986 2.10797 0.009153 0.016661 -0.016726 4.55933 5.79132 3.40149 0.004118 -0.004280 0.007667 2.67003 7.78791 6.11588 0.002249 0.020996 -0.012193 2.67823 9.71727 10.18145 -0.005401 -0.007730 -0.001396 4.58646 7.79731 7.51576 -0.001236 0.006752 0.004064 4.59171 9.77214 8.80327 -0.009965 0.005457 -0.007819 2.66770 13.59424 10.30609 0.087525 -0.015334 0.031737 4.56967 13.68928 8.91122 0.031609 -0.150261 0.132642 2.67770 11.75268 6.09627 -0.006832 -0.027302 0.033072 2.64355 5.78619 10.21762 0.001781 0.000834 -0.004809 4.59755 11.76160 7.50635 -0.021609 0.005455 -0.025300 4.55911 5.80561 8.83015 0.002546 0.002671 0.003332 4.61118 16.72117 8.02101 -0.021857 0.188592 -0.173662 2.73716 15.04629 5.62363 -0.154899 -0.208339 0.088936 0.85532 14.93045 2.29237 0.006010 -0.000842 0.019897 2.55880 4.50444 5.86518 0.000606 0.004983 -0.000666 0.64082 4.48077 2.33999 -0.000526 -0.003205 0.001407 2.77728 14.90783 0.50566 0.005198 -0.000378 -0.007946 0.99309 15.17799 8.16305 -0.181870 -0.312966 0.130157 2.55740 4.48183 0.44567 0.000290 -0.003726 -0.000170 0.64314 4.52308 7.74287 0.000377 -0.004457 0.001816 6.53670 15.04539 5.69965 0.054414 -0.014459 0.027094 4.70662 14.93652 2.28760 0.011420 -0.012379 0.016494 6.38924 4.51163 5.86827 -0.000491 -0.002852 -0.000461 4.47472 4.48422 2.33922 -0.000683 -0.005027 0.001024 6.60379 14.92678 0.48451 0.008392 0.015914 -0.010610 4.55612 15.08063 8.05958 0.007069 -0.151227 -0.034540 6.39012 4.48295 0.44500 -0.001700 -0.005531 0.000027 4.47374 4.51760 7.74515 0.001459 -0.002289 0.001237 0.09182 15.03235 1.63899 -0.017362 -0.006287 0.000741 7.15012 4.42521 6.51946 0.002990 -0.004237 0.000738 1.39988 4.38927 1.68919 0.002479 -0.004462 -0.001424 2.01119 15.03554 1.14904 -0.022099 0.025527 0.028645 0.25116 15.77555 7.93691 -0.006315 -0.020288 0.071224 7.14860 4.39183 1.09679 0.003041 -0.004358 0.001068 1.40533 4.43149 7.09395 0.003256 -0.005991 -0.002028 7.22328 15.74672 5.64675 -0.089276 0.028959 -0.048762 3.93360 15.04086 1.64450 -0.011354 0.013190 0.008470 3.31890 4.41711 6.51689 0.003805 -0.001943 0.000849 5.23312 4.39269 1.68756 0.003094 -0.003732 -0.000657 5.84054 15.04475 1.13783 -0.010746 0.002876 -0.000676 3.31641 4.39121 1.09668 0.003637 -0.004502 0.002686 5.23538 4.42918 7.09501 0.003584 -0.005638 -0.001614 3.35281 18.86754 7.08262 -0.057983 0.558895 0.052664 3.56013 17.32450 6.86211 0.241704 0.247088 -0.141950 6.15485 17.08828 7.81319 0.176371 0.019236 -0.035600 2.77250 17.18210 4.20137 -0.082327 0.070933 -0.146498 4.26346 17.22741 9.49300 -0.035652 0.014992 0.040619 0.99062 16.93202 5.99133 0.012628 -0.002084 -0.085967 3.20087 19.81217 7.32238 -0.314680 0.175110 0.401348 4.55401 18.91445 5.50268 0.031367 -0.828498 0.139261 ----------------------------------------------------------------------------------- total drift: 0.010752 -0.001149 -0.009942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1590931143 eV energy without entropy= -444.0944674846 energy(sigma->0) = -444.13755124 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.723 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.921 0.166 1.793 6 0.711 0.922 0.152 1.785 7 0.726 0.936 0.059 1.721 8 0.706 0.915 0.149 1.770 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.149 1.772 11 0.627 0.956 0.487 2.071 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.924 0.057 1.706 15 0.724 0.920 0.060 1.704 16 0.712 0.920 0.152 1.783 17 0.706 0.917 0.161 1.784 18 0.726 0.918 0.055 1.699 19 0.706 0.917 0.149 1.773 20 0.727 0.912 0.054 1.694 21 0.706 0.915 0.149 1.770 22 0.725 0.925 0.057 1.706 23 0.723 0.924 0.060 1.708 24 0.725 0.925 0.057 1.707 25 0.723 0.933 0.062 1.718 26 0.704 0.922 0.176 1.802 27 0.712 0.919 0.153 1.784 28 0.726 0.941 0.059 1.726 29 0.706 0.914 0.149 1.769 30 0.726 0.936 0.058 1.721 31 0.706 0.916 0.149 1.772 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.927 0.154 1.792 37 0.704 0.920 0.175 1.798 38 0.726 0.916 0.055 1.696 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.626 0.959 0.492 2.077 43 1.238 2.975 0.005 4.218 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.194 48 1.246 2.935 0.010 4.191 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 52 1.247 2.937 0.009 4.193 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.237 2.975 0.005 4.217 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.130 0.007 0.000 0.137 74 0.994 2.120 0.006 3.120 75 1.472 3.755 0.005 5.233 76 1.475 3.751 0.006 5.232 77 1.474 3.750 0.006 5.230 78 1.472 3.755 0.005 5.231 79 1.474 3.733 0.006 5.213 80 1.495 3.570 0.000 5.065 -------------------------------------------------- tot 61.83 110.39 5.04 177.26 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 813.094 User time (sec): 811.058 System time (sec): 2.036 Elapsed time (sec): 813.160 Maximum memory used (kb): 1594612. Average memory used (kb): N/A Minor page faults: 182907 Major page faults: 0 Voluntary context switches: 8801