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 23:37:44 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 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36 7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.331 0.657 0.528- 76 1.60 78 1.62 43 1.64 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.102 0.541 0.825- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.435- 43 1.64 6 2.36 27 2.37 38 2.38 27 0.606 0.538 0.309- 52 1.68 5 2.36 30 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.351 0.537 0.953- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 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 39 2.36 19 2.36 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68 43 0.354 0.593 0.522- 11 1.64 26 1.64 44 0.111 0.590 0.212- 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 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.124 0.599 0.754- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.593 0.528- 66 0.98 5 1.65 52 0.614 0.590 0.212- 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 0.045- 70 1.01 16 1.68 56 0.593 0.594 0.743- 42 1.63 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 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 0.107- 47 1.01 63 0.026 0.622 0.737- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.937 0.622 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.01 73 0.438 0.725 0.650- 74 1.07 74 0.448 0.683 0.645- 73 1.07 11 1.68 42 1.68 75 0.798 0.675 0.718- 42 1.61 76 0.367 0.680 0.393- 11 1.60 77 0.560 0.679 0.880- 42 1.60 78 0.124 0.668 0.546- 11 1.62 79 0.457 0.787 0.637- 80 0.582 0.765 0.513- 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) 0.848480780 0.307302470 0.063071790 0.848763680 0.385279840 0.444902450 0.098464860 0.307141370 0.193228410 0.098507770 0.383378040 0.318191640 0.856100440 0.540894200 0.436931260 0.103451840 0.537456600 0.307487500 0.850671950 0.458942290 0.064584010 0.845280840 0.229359400 0.442143980 0.099483270 0.458413560 0.193039190 0.095185040 0.228626940 0.314053790 0.331397800 0.657414350 0.528414210 0.849022150 0.307753400 0.564649600 0.849561640 0.383957050 0.939046530 0.099109970 0.308401220 0.693851240 0.099401740 0.386566460 0.812273290 0.851322690 0.537848800 0.949335270 0.102394270 0.541498850 0.825137560 0.849961020 0.463922540 0.562954740 0.845230440 0.228553300 0.942551450 0.099049980 0.465281260 0.693471380 0.095359530 0.229522880 0.814740260 0.348330750 0.307068320 0.063044710 0.348909580 0.385376270 0.444354090 0.598314370 0.307303100 0.193296730 0.599204600 0.383730760 0.317906670 0.353848400 0.540147520 0.434814030 0.606310440 0.538350650 0.308934490 0.350781630 0.457902640 0.067436700 0.345221360 0.229362530 0.442005600 0.602193830 0.459035400 0.193381910 0.595224020 0.228686170 0.314075140 0.348663150 0.307830320 0.564209470 0.349133720 0.383669550 0.939329260 0.598632920 0.307907270 0.693407220 0.599276050 0.385751720 0.812563490 0.351448380 0.536510580 0.952585130 0.599108920 0.539628050 0.824250410 0.348907420 0.463755170 0.563389110 0.345175970 0.228463500 0.942661270 0.599461520 0.464043900 0.692738180 0.595108780 0.229272480 0.814736570 0.597106440 0.658906920 0.743277930 0.353777870 0.593122360 0.522413730 0.110684810 0.589771080 0.211906600 0.334273970 0.178066300 0.541126350 0.084011040 0.176916940 0.216079310 0.363115810 0.588811660 0.047863320 0.124326080 0.598782240 0.754051590 0.334138340 0.176896240 0.041020920 0.084338910 0.178608130 0.714569290 0.853980650 0.593297170 0.527743020 0.614446650 0.590176550 0.212206780 0.834133590 0.178082430 0.541320290 0.584289040 0.176994460 0.216016510 0.861820540 0.590151540 0.044883540 0.593326070 0.594402420 0.743472870 0.834162670 0.176966680 0.040906370 0.584275050 0.178287640 0.714758560 0.011004020 0.593422730 0.151341510 0.933328170 0.174769080 0.601506570 0.182887100 0.173349010 0.155863790 0.262252100 0.593922430 0.106534710 0.025973540 0.622173360 0.736517300 0.933043960 0.173437380 0.101152510 0.183639670 0.175041680 0.654536060 0.937412850 0.622453860 0.517687690 0.513146480 0.594120620 0.153001870 0.433464010 0.174553840 0.601226370 0.683150240 0.173508650 0.155733150 0.761478940 0.594321150 0.104738710 0.433039140 0.173436520 0.101270080 0.683536640 0.174902230 0.654619660 0.437837460 0.725414030 0.650236330 0.447547810 0.683461840 0.644821480 0.797510320 0.674772700 0.717584490 0.367253800 0.679682750 0.392926020 0.560250420 0.679180720 0.880416510 0.123891800 0.667732360 0.545808030 0.456930100 0.786644610 0.636693960 0.581798960 0.764581330 0.513237870 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) 0.84848078 0.30730247 0.06307179 0.84876368 0.38527984 0.44490245 0.09846486 0.30714137 0.19322841 0.09850777 0.38337804 0.31819164 0.85610044 0.54089420 0.43693126 0.10345184 0.53745660 0.30748750 0.85067195 0.45894229 0.06458401 0.84528084 0.22935940 0.44214398 0.09948327 0.45841356 0.19303919 0.09518504 0.22862694 0.31405379 0.33139780 0.65741435 0.52841421 0.84902215 0.30775340 0.56464960 0.84956164 0.38395705 0.93904653 0.09910997 0.30840122 0.69385124 0.09940174 0.38656646 0.81227329 0.85132269 0.53784880 0.94933527 0.10239427 0.54149885 0.82513756 0.84996102 0.46392254 0.56295474 0.84523044 0.22855330 0.94255145 0.09904998 0.46528126 0.69347138 0.09535953 0.22952288 0.81474026 0.34833075 0.30706832 0.06304471 0.34890958 0.38537627 0.44435409 0.59831437 0.30730310 0.19329673 0.59920460 0.38373076 0.31790667 0.35384840 0.54014752 0.43481403 0.60631044 0.53835065 0.30893449 0.35078163 0.45790264 0.06743670 0.34522136 0.22936253 0.44200560 0.60219383 0.45903540 0.19338191 0.59522402 0.22868617 0.31407514 0.34866315 0.30783032 0.56420947 0.34913372 0.38366955 0.93932926 0.59863292 0.30790727 0.69340722 0.59927605 0.38575172 0.81256349 0.35144838 0.53651058 0.95258513 0.59910892 0.53962805 0.82425041 0.34890742 0.46375517 0.56338911 0.34517597 0.22846350 0.94266127 0.59946152 0.46404390 0.69273818 0.59510878 0.22927248 0.81473657 0.59710644 0.65890692 0.74327793 0.35377787 0.59312236 0.52241373 0.11068481 0.58977108 0.21190660 0.33427397 0.17806630 0.54112635 0.08401104 0.17691694 0.21607931 0.36311581 0.58881166 0.04786332 0.12432608 0.59878224 0.75405159 0.33413834 0.17689624 0.04102092 0.08433891 0.17860813 0.71456929 0.85398065 0.59329717 0.52774302 0.61444665 0.59017655 0.21220678 0.83413359 0.17808243 0.54132029 0.58428904 0.17699446 0.21601651 0.86182054 0.59015154 0.04488354 0.59332607 0.59440242 0.74347287 0.83416267 0.17696668 0.04090637 0.58427505 0.17828764 0.71475856 0.01100402 0.59342273 0.15134151 0.93332817 0.17476908 0.60150657 0.18288710 0.17334901 0.15586379 0.26225210 0.59392243 0.10653471 0.02597354 0.62217336 0.73651730 0.93304396 0.17343738 0.10115251 0.18363967 0.17504168 0.65453606 0.93741285 0.62245386 0.51768769 0.51314648 0.59412062 0.15300187 0.43346401 0.17455384 0.60122637 0.68315024 0.17350865 0.15573315 0.76147894 0.59432115 0.10473871 0.43303914 0.17343652 0.10127008 0.68353664 0.17490223 0.65461966 0.43783746 0.72541403 0.65023633 0.44754781 0.68346184 0.64482148 0.79751032 0.67477270 0.71758449 0.36725380 0.67968275 0.39292602 0.56025042 0.67918072 0.88041651 0.12389180 0.66773236 0.54580803 0.45693010 0.78664461 0.63669396 0.58179896 0.76458133 0.51323787 position of ions in cartesian coordinates (Angst): 6.50199307 7.78280382 0.68352539 6.50416096 9.75767428 4.82152353 0.75454607 7.77872376 2.09406652 0.75487489 9.70950892 3.44832553 6.56038328 13.69879469 4.73513767 0.79276180 13.61173334 3.33232198 6.51878422 11.62326422 0.69991371 6.47747161 5.80880204 4.79162927 0.76235025 11.60987350 2.09201589 0.72941248 5.79025161 3.40348258 2.53953448 16.64980731 5.72656218 6.50614164 7.79422416 6.11925452 6.51027580 9.72417304 10.17669140 0.75948961 7.81063098 7.51944629 0.76172547 9.79025948 8.80281683 6.52377091 13.62166628 10.28819315 0.78465753 13.71410817 8.94223027 6.51333629 11.74939503 6.10088689 6.47708538 5.78838659 10.21467513 0.75902990 11.78380625 7.51532965 0.73074961 5.81294236 8.82955203 2.66929337 7.77687369 0.68323191 2.67372900 9.76011649 4.81558081 4.58494285 7.78281977 2.09480692 4.59176477 9.71844197 3.44523724 2.71157567 13.67988412 4.71219269 4.64621753 13.63437623 3.34800339 2.68807471 11.59693384 0.73082905 2.64546580 5.80888131 4.79012961 4.61467154 11.62562235 2.09573004 4.56126119 5.79175168 3.40371395 2.67184058 7.79617225 6.11448472 2.67544661 9.71689176 10.17975542 4.58738393 7.79812110 7.51463433 4.59231230 9.76962521 8.80596181 2.69318408 13.58777425 10.32341273 4.59103156 13.66672792 8.93261600 2.67371245 11.74515619 6.10559427 2.64511798 5.78611229 10.21586527 4.59373357 11.75246862 7.50738377 4.56037809 5.80660068 8.82951204 4.57568636 16.68760844 8.05509618 2.71103520 15.02153551 5.66153342 0.84818877 14.93666033 2.29648692 2.56157486 4.50974273 5.86432695 0.64378500 4.48063381 2.34170766 2.78259276 14.91236186 0.51870724 0.95272318 15.16487877 8.17185313 2.56053551 4.48010955 0.44455438 0.64629750 4.52346522 7.74397318 6.54413912 15.02596279 5.71928832 4.70856612 14.94692934 2.29974005 6.39204911 4.51015124 5.86642873 4.47746534 4.48259709 2.34102708 6.60421698 14.94629593 0.48641459 4.54671701 15.05395457 8.05720880 6.39227196 4.48189353 0.44331297 4.47735814 4.51534843 7.74602435 0.08432491 15.02914274 1.64012729 7.15218710 4.42623667 6.51868309 1.40148214 4.39027170 1.68913642 2.00966407 15.04179825 1.15454435 0.19903783 15.75728695 7.98182947 7.15000917 4.39250977 1.09621605 1.40724916 4.43314060 7.09337746 7.18348841 15.76439095 5.61031610 3.93229279 15.04681765 1.65812105 3.32167806 4.42078546 6.51564649 5.23504860 4.39431477 1.68772064 5.83528927 15.05189631 1.13508063 3.31842223 4.39248799 1.09749019 5.23800963 4.42960886 7.09428346 3.35519224 18.37198081 7.04678017 3.42960362 17.30949125 6.98809803 6.11140133 17.08942835 7.77664969 2.81430259 17.21378126 4.25824144 4.29325499 17.20106675 9.54130263 0.94939525 16.91112330 5.91506353 3.50150105 19.92271872 6.90001798 4.45838361 19.36393968 5.56209224 -------------------------------------------------------------------------------------------------------- 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 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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 2358 Maximum index for augmentation-charges 4207 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2098070E+04 (-0.1159937E+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 = 22481.39191719 -Hartree energ DENC = -36664.76025837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72573378 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01045937 eigenvalues EBANDS = -528.38569657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.06950829 eV energy without entropy = 2098.05904892 energy(sigma->0) = 2098.06602183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2236832E+04 (-0.2146097E+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 = 22481.39191719 -Hartree energ DENC = -36664.76025837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72573378 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00427557 eigenvalues EBANDS = -2765.21194616 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.76292510 eV energy without entropy = -138.76720067 energy(sigma->0) = -138.76435029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3247984E+03 (-0.3192811E+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 = 22481.39191719 -Hartree energ DENC = -36664.76025837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72573378 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03128646 eigenvalues EBANDS = -3089.97482937 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.56137034 eV energy without entropy = -463.53008388 energy(sigma->0) = -463.55094152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1309336E+02 (-0.1304844E+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 = 22481.39191719 -Hartree energ DENC = -36664.76025837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72573378 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02941954 eigenvalues EBANDS = -3103.07005824 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.65473229 eV energy without entropy = -476.62531275 energy(sigma->0) = -476.64492578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4512468E+00 (-0.4510449E+00) number of electron 325.9999900 magnetization augmentation part 12.3338152 magnetization Broyden mixing: rms(total) = 0.43289E+01 rms(broyden)= 0.43258E+01 rms(prec ) = 0.45313E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -36664.76025837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72573378 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02937577 eigenvalues EBANDS = -3103.52134882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.10597910 eV energy without entropy = -477.07660333 energy(sigma->0) = -477.09618718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2308326E+02 (-0.1488587E+02) number of electron 325.9999954 magnetization augmentation part 7.8892819 magnetization Broyden mixing: rms(total) = 0.41628E+01 rms(broyden)= 0.41608E+01 rms(prec ) = 0.45666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5307 0.5307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37055.79423054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.88546859 PAW double counting = 19956.11779993 -19287.65657198 entropy T*S EENTRO = 0.01882730 eigenvalues EBANDS = -2709.86780405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.02271936 eV energy without entropy = -454.04154666 energy(sigma->0) = -454.02899513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5338938E+00 (-0.8153086E+01) number of electron 325.9999919 magnetization augmentation part 9.6106988 magnetization Broyden mixing: rms(total) = 0.21905E+01 rms(broyden)= 0.21876E+01 rms(prec ) = 0.23286E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7592 1.1595 0.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37089.87499752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41068021 PAW double counting = 23504.18811592 -22833.78314145 entropy T*S EENTRO = -0.02005290 eigenvalues EBANDS = -2675.68322126 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.48882559 eV energy without entropy = -453.46877269 energy(sigma->0) = -453.48214129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6664136E+01 (-0.9983058E+00) number of electron 325.9999922 magnetization augmentation part 9.6488670 magnetization Broyden mixing: rms(total) = 0.13518E+01 rms(broyden)= 0.13516E+01 rms(prec ) = 0.14880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 0.4003 0.9473 1.9707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37138.66963714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.24427396 PAW double counting = 29044.42587705 -28374.99219452 entropy T*S EENTRO = -0.01591051 eigenvalues EBANDS = -2624.09088974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.82468949 eV energy without entropy = -446.80877898 energy(sigma->0) = -446.81938599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.4220367E+00 (-0.2463484E+01) number of electron 325.9999929 magnetization augmentation part 8.8368671 magnetization Broyden mixing: rms(total) = 0.11886E+01 rms(broyden)= 0.11789E+01 rms(prec ) = 0.12387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8861 1.9510 0.9647 0.3840 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37164.83001159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52577343 PAW double counting = 34728.64111705 -34060.33103826 entropy T*S EENTRO = 0.04878468 eigenvalues EBANDS = -2603.57514293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.24672622 eV energy without entropy = -447.29551090 energy(sigma->0) = -447.26298778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.8037938E+00 (-0.3239071E+00) number of electron 325.9999932 magnetization augmentation part 8.7984503 magnetization Broyden mixing: rms(total) = 0.10870E+01 rms(broyden)= 0.10865E+01 rms(prec ) = 0.11445E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8660 1.8670 0.9633 0.4010 0.5493 0.5493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37165.55942496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55547178 PAW double counting = 34836.06961734 -34167.50597596 entropy T*S EENTRO = 0.02668183 eigenvalues EBANDS = -2602.30309390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.44293246 eV energy without entropy = -446.46961429 energy(sigma->0) = -446.45182640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.9361914E+00 (-0.6280480E-01) number of electron 325.9999928 magnetization augmentation part 8.8680782 magnetization Broyden mixing: rms(total) = 0.89634E+00 rms(broyden)= 0.89603E+00 rms(prec ) = 0.94884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 1.4131 1.4131 1.4245 0.8640 0.4347 0.4044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37164.79252353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.20077138 PAW double counting = 34395.25040101 -33726.27719708 entropy T*S EENTRO = 0.00896694 eigenvalues EBANDS = -2602.17095122 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50674109 eV energy without entropy = -445.51570804 energy(sigma->0) = -445.50973007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.1534997E+00 (-0.4510439E+00) number of electron 325.9999923 magnetization augmentation part 9.6820570 magnetization Broyden mixing: rms(total) = 0.11941E+01 rms(broyden)= 0.11838E+01 rms(prec ) = 0.13106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 2.2605 0.8598 0.8598 0.9932 0.9932 0.3896 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37172.76670587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.42815542 PAW double counting = 33449.49151165 -32779.63692048 entropy T*S EENTRO = -0.01105247 eigenvalues EBANDS = -2594.13202099 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35324134 eV energy without entropy = -445.34218888 energy(sigma->0) = -445.34955719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.9188874E+00 (-0.1336013E+00) number of electron 325.9999932 magnetization augmentation part 8.9643349 magnetization Broyden mixing: rms(total) = 0.52787E+00 rms(broyden)= 0.51133E+00 rms(prec ) = 0.55940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8893 2.3562 0.9820 0.9820 0.8149 0.8149 0.4357 0.4179 0.3106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37173.16053852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97304819 PAW double counting = 34684.54861752 -34015.04091045 entropy T*S EENTRO = 0.01416963 eigenvalues EBANDS = -2594.04253169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43435392 eV energy without entropy = -444.44852355 energy(sigma->0) = -444.43907713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1797144E+00 (-0.2566110E-01) number of electron 325.9999931 magnetization augmentation part 9.0112758 magnetization Broyden mixing: rms(total) = 0.32277E+00 rms(broyden)= 0.32259E+00 rms(prec ) = 0.35413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 2.3014 1.3054 1.3054 0.9826 0.5856 0.5856 0.6267 0.3864 0.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37176.80984505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97063009 PAW double counting = 34691.78043444 -34022.24047104 entropy T*S EENTRO = -0.02233637 eigenvalues EBANDS = -2590.20684303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25463957 eV energy without entropy = -444.23230319 energy(sigma->0) = -444.24719411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.4650966E-01 (-0.7652001E-01) number of electron 325.9999928 magnetization augmentation part 9.2479796 magnetization Broyden mixing: rms(total) = 0.22687E+00 rms(broyden)= 0.22163E+00 rms(prec ) = 0.24323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 2.4176 1.5689 1.5689 1.0291 1.0291 0.7705 0.5444 0.5444 0.3889 0.3889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37180.96112794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88392862 PAW double counting = 34628.03374687 -33958.39919146 entropy T*S EENTRO = -0.05537533 eigenvalues EBANDS = -2585.98390207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20812990 eV energy without entropy = -444.15275457 energy(sigma->0) = -444.18967146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.4196182E-01 (-0.9655609E-02) number of electron 325.9999930 magnetization augmentation part 9.0777404 magnetization Broyden mixing: rms(total) = 0.19421E+00 rms(broyden)= 0.19203E+00 rms(prec ) = 0.21096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 2.5490 1.5730 1.5730 1.1126 1.1126 0.7201 0.7201 0.5217 0.5217 0.3903 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37185.17174583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15951160 PAW double counting = 34826.71318392 -34157.15446582 entropy T*S EENTRO = -0.02186721 eigenvalues EBANDS = -2582.04849978 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25009173 eV energy without entropy = -444.22822452 energy(sigma->0) = -444.24280266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.3041654E-01 (-0.6989746E-02) number of electron 325.9999929 magnetization augmentation part 9.1480147 magnetization Broyden mixing: rms(total) = 0.35215E-01 rms(broyden)= 0.32987E-01 rms(prec ) = 0.35552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 2.2666 2.2666 1.2539 1.2539 1.2068 0.8619 0.6488 0.6488 0.5267 0.5267 0.3905 0.3905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37188.45241116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22393919 PAW double counting = 34840.92738404 -34171.34170918 entropy T*S EENTRO = -0.03127088 eigenvalues EBANDS = -2578.81939859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21967519 eV energy without entropy = -444.18840431 energy(sigma->0) = -444.20925156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1302048E-01 (-0.5756826E-03) number of electron 325.9999929 magnetization augmentation part 9.1755070 magnetization Broyden mixing: rms(total) = 0.55194E-01 rms(broyden)= 0.54677E-01 rms(prec ) = 0.61061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0497 2.6604 2.1489 1.2211 1.2211 1.3303 0.7850 0.7850 0.8380 0.8380 0.5191 0.5191 0.3903 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37189.35482587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21607226 PAW double counting = 34816.47662305 -34146.87593526 entropy T*S EENTRO = -0.03941189 eigenvalues EBANDS = -2577.92900936 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23269567 eV energy without entropy = -444.19328378 energy(sigma->0) = -444.21955838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7823379E-03 (-0.2499129E-03) number of electron 325.9999929 magnetization augmentation part 9.1390849 magnetization Broyden mixing: rms(total) = 0.34344E-01 rms(broyden)= 0.33669E-01 rms(prec ) = 0.36873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0967 2.6046 2.0753 2.0753 1.2693 1.2693 1.0379 1.0379 0.7102 0.7102 0.7566 0.5136 0.5136 0.3903 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37190.19706336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27079230 PAW double counting = 34845.84366446 -34176.26261421 entropy T*S EENTRO = -0.02566324 eigenvalues EBANDS = -2577.13638535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23347801 eV energy without entropy = -444.20781477 energy(sigma->0) = -444.22492360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7152249E-03 (-0.1322417E-03) number of electron 325.9999929 magnetization augmentation part 9.1508289 magnetization Broyden mixing: rms(total) = 0.77794E-02 rms(broyden)= 0.76598E-02 rms(prec ) = 0.86930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0853 2.8441 2.0039 2.0039 1.2446 1.2446 1.0997 1.0997 0.7250 0.7250 0.7399 0.7399 0.5147 0.5147 0.3903 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37190.81023475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27646979 PAW double counting = 34844.13561546 -34174.56033340 entropy T*S EENTRO = -0.02946814 eigenvalues EBANDS = -2576.52003360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23419324 eV energy without entropy = -444.20472510 energy(sigma->0) = -444.22437052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1358074E-02 (-0.2513158E-04) number of electron 325.9999929 magnetization augmentation part 9.1554047 magnetization Broyden mixing: rms(total) = 0.66173E-02 rms(broyden)= 0.65121E-02 rms(prec ) = 0.75915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.9620 1.8661 1.8661 1.3157 1.3157 1.1838 0.9622 0.9622 0.8775 0.8775 0.7040 0.7040 0.3903 0.3903 0.5142 0.5142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37191.40685929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28743975 PAW double counting = 34849.43107884 -34179.85963730 entropy T*S EENTRO = -0.03088751 eigenvalues EBANDS = -2575.93047720 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23555131 eV energy without entropy = -444.20466380 energy(sigma->0) = -444.22525547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1159874E-02 (-0.9400784E-05) number of electron 325.9999929 magnetization augmentation part 9.1590601 magnetization Broyden mixing: rms(total) = 0.13889E-01 rms(broyden)= 0.13844E-01 rms(prec ) = 0.15537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 2.9433 2.3238 2.3238 1.2897 1.2897 1.3379 1.3379 1.1793 0.8527 0.8527 0.7158 0.7158 0.7584 0.5144 0.5144 0.3903 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37192.00591584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29563970 PAW double counting = 34855.63569491 -34186.07045956 entropy T*S EENTRO = -0.03224762 eigenvalues EBANDS = -2575.33321417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23671118 eV energy without entropy = -444.20446356 energy(sigma->0) = -444.22596198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1302649E-02 (-0.1749666E-04) number of electron 325.9999929 magnetization augmentation part 9.1596589 magnetization Broyden mixing: rms(total) = 0.15749E-01 rms(broyden)= 0.15744E-01 rms(prec ) = 0.17484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2289 3.7382 2.5723 2.5723 1.4488 1.4488 1.2613 1.2613 1.0541 0.9656 0.9656 0.7145 0.7145 0.7972 0.7972 0.5144 0.5144 0.3903 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37192.85684293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30461219 PAW double counting = 34862.77253285 -34193.21717946 entropy T*S EENTRO = -0.03241538 eigenvalues EBANDS = -2574.48251249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23801383 eV energy without entropy = -444.20559845 energy(sigma->0) = -444.22720871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.4720088E-03 (-0.1671328E-04) number of electron 325.9999929 magnetization augmentation part 9.1494721 magnetization Broyden mixing: rms(total) = 0.83367E-02 rms(broyden)= 0.80224E-02 rms(prec ) = 0.88757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 4.4637 2.6017 2.1032 1.4905 1.4905 1.1943 1.1943 1.2347 1.2347 0.7124 0.7124 0.9348 0.9348 0.7904 0.7904 0.5144 0.5144 0.3903 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37193.34291768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31844551 PAW double counting = 34871.44570036 -34201.89612492 entropy T*S EENTRO = -0.02868986 eigenvalues EBANDS = -2574.00869065 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23848584 eV energy without entropy = -444.20979598 energy(sigma->0) = -444.22892255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.4308342E-03 (-0.6532903E-05) number of electron 325.9999929 magnetization augmentation part 9.1525561 magnetization Broyden mixing: rms(total) = 0.19888E-02 rms(broyden)= 0.19607E-02 rms(prec ) = 0.20539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 4.5292 2.8128 2.0891 1.7060 1.3896 1.3896 1.1501 1.1501 1.1302 1.1302 0.9023 0.9023 0.7129 0.7129 0.7976 0.7976 0.5144 0.5144 0.3903 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37193.55186863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31772713 PAW double counting = 34870.64592616 -34201.09426351 entropy T*S EENTRO = -0.02994978 eigenvalues EBANDS = -2573.80027944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23891668 eV energy without entropy = -444.20896690 energy(sigma->0) = -444.22893342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1084597E-03 (-0.1366234E-05) number of electron 325.9999929 magnetization augmentation part 9.1516583 magnetization Broyden mixing: rms(total) = 0.25930E-02 rms(broyden)= 0.25882E-02 rms(prec ) = 0.28399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 5.5238 2.6633 1.8416 1.8416 1.5843 1.5843 1.3781 1.3781 1.1094 1.1094 0.3903 0.3903 0.5144 0.5144 0.7136 0.7136 0.9606 0.9606 0.8873 0.7796 0.7796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37193.60440597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31625806 PAW double counting = 34870.21024344 -34200.65779296 entropy T*S EENTRO = -0.02962356 eigenvalues EBANDS = -2573.74749554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23902514 eV energy without entropy = -444.20940158 energy(sigma->0) = -444.22915062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.9907533E-04 (-0.1266915E-05) number of electron 325.9999929 magnetization augmentation part 9.1512734 magnetization Broyden mixing: rms(total) = 0.33858E-02 rms(broyden)= 0.33834E-02 rms(prec ) = 0.37253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 5.7531 2.7477 2.4693 2.4693 1.4101 1.4101 1.3388 1.1375 1.1375 1.1511 1.0034 1.0034 0.3903 0.3903 0.5144 0.5144 0.7141 0.7141 0.8271 0.8271 0.7669 0.7669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37193.68190081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31580650 PAW double counting = 34869.63819429 -34200.08470334 entropy T*S EENTRO = -0.02948580 eigenvalues EBANDS = -2573.67082646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23912421 eV energy without entropy = -444.20963841 energy(sigma->0) = -444.22929561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.3947512E-04 (-0.6372795E-06) number of electron 325.9999929 magnetization augmentation part 9.1527492 magnetization Broyden mixing: rms(total) = 0.57329E-03 rms(broyden)= 0.49474E-03 rms(prec ) = 0.52978E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 6.3819 3.2229 2.3658 2.0194 2.0194 1.3558 1.3558 1.2322 1.2322 1.0232 1.0232 0.3903 0.3903 0.5144 0.5144 0.7136 0.7136 0.9726 0.9726 0.8275 0.8275 0.8144 0.8144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37193.69095232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31282928 PAW double counting = 34867.09910543 -34197.54363029 entropy T*S EENTRO = -0.02998532 eigenvalues EBANDS = -2573.66032186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23916369 eV energy without entropy = -444.20917837 energy(sigma->0) = -444.22916858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3365115E-04 (-0.3247076E-06) number of electron 325.9999929 magnetization augmentation part 9.1524002 magnetization Broyden mixing: rms(total) = 0.10272E-02 rms(broyden)= 0.10261E-02 rms(prec ) = 0.11391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 6.8276 2.9714 2.6470 2.6470 1.6084 1.6084 1.3785 1.3785 1.2766 1.2766 1.0379 1.0379 0.3903 0.3903 0.5144 0.5144 0.7138 0.7138 1.0047 0.8278 0.8574 0.8574 0.8276 0.8276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37193.71017067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31244558 PAW double counting = 34866.60104840 -34197.04523276 entropy T*S EENTRO = -0.02981379 eigenvalues EBANDS = -2573.64126550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23919734 eV energy without entropy = -444.20938354 energy(sigma->0) = -444.22925941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2370505E-04 (-0.4312760E-06) number of electron 325.9999929 magnetization augmentation part 9.1529910 magnetization Broyden mixing: rms(total) = 0.48652E-03 rms(broyden)= 0.46997E-03 rms(prec ) = 0.51048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 7.2483 3.0181 3.0181 2.2281 1.6769 1.6769 1.3765 1.3765 1.1331 1.1331 1.0915 1.0915 1.1886 0.5144 0.5144 0.3903 0.3903 0.7138 0.7138 0.9145 0.9145 0.7897 0.7897 0.7751 0.7751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37193.73555731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31207460 PAW double counting = 34865.58805134 -34196.03183928 entropy T*S EENTRO = -0.03003008 eigenvalues EBANDS = -2573.61571171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23922104 eV energy without entropy = -444.20919097 energy(sigma->0) = -444.22921102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7483635E-05 (-0.8740528E-07) number of electron 325.9999929 magnetization augmentation part 9.1529910 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22481.39191719 -Hartree energ DENC = -37193.74186564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31193429 PAW double counting = 34865.46414779 -34195.90780152 entropy T*S EENTRO = -0.03001499 eigenvalues EBANDS = -2573.60941985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23922853 eV energy without entropy = -444.20921354 energy(sigma->0) = -444.22922353 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.6815 2 -89.7110 3 -89.6773 4 -89.6860 5 -89.8075 6 -89.8303 7 -89.5525 8 -90.0256 9 -89.5510 10 -90.0174 11 -90.4361 12 -89.6519 13 -89.6924 14 -89.6637 15 -89.7319 16 -89.7982 17 -89.7825 18 -89.6588 19 -90.0204 20 -89.6667 21 -90.0277 22 -89.6744 23 -89.7271 24 -89.6795 25 -89.6830 26 -89.9340 27 -89.8144 28 -89.5201 29 -90.0280 30 -89.5442 31 -90.0194 32 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-.558E+02 0.250E+03 0.771E+03 0.473E+02 -.415E+02 -.140E+02 0.854E+01 0.614E-03 -.315E-02 0.594E-03 -.251E+02 -.752E+03 0.339E+03 0.338E+02 0.771E+03 -.383E+03 -.866E+01 -.186E+02 0.436E+02 -.641E-03 -.381E-02 -.879E-03 0.427E+02 -.788E+03 -.328E+03 -.516E+02 0.804E+03 0.372E+03 0.904E+01 -.160E+02 -.439E+02 0.371E-03 -.275E-02 -.281E-03 0.195E+03 -.743E+03 0.505E+02 -.235E+03 0.754E+03 -.444E+02 0.396E+02 -.111E+02 -.616E+01 -.307E-03 -.351E-02 0.227E-03 0.115E+03 -.838E+03 -.166E+03 -.119E+03 0.851E+03 0.172E+03 0.428E+01 -.126E+02 -.624E+01 -.284E-02 0.197E-02 0.505E-02 -.184E+03 -.724E+03 0.262E+03 0.191E+03 0.723E+03 -.271E+03 -.674E+01 0.158E+01 0.927E+01 0.293E-02 -.216E-02 -.370E-02 ----------------------------------------------------------------------------------------------- -.677E+02 0.594E+01 0.124E+02 0.284E-13 -.171E-11 0.000E+00 0.677E+02 -.588E+01 -.124E+02 -.388E-02 -.452E-01 0.309E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50199 7.78280 0.68353 -0.005214 -0.001789 0.019499 6.50416 9.75767 4.82152 -0.004633 -0.013789 0.005775 0.75455 7.77872 2.09407 -0.006150 0.001868 -0.013279 0.75487 9.70951 3.44833 -0.010682 -0.027376 -0.004097 6.56038 13.69879 4.73514 -0.033207 -0.032881 -0.044300 0.79276 13.61173 3.33232 0.022115 0.006126 0.049463 6.51878 11.62326 0.69991 -0.013402 -0.009365 0.005852 6.47747 5.80880 4.79163 0.000224 0.001611 0.000944 0.76235 11.60987 2.09202 0.027991 0.015911 0.021725 0.72941 5.79025 3.40348 -0.002709 0.007237 -0.003060 2.53953 16.64981 5.72656 -0.023167 -0.199001 0.029921 6.50614 7.79422 6.11925 -0.003903 -0.004532 -0.002626 6.51028 9.72417 10.17669 -0.008516 -0.041587 0.007420 0.75949 7.81063 7.51945 -0.008551 -0.022880 -0.016573 0.76173 9.79026 8.80282 0.006764 -0.017458 0.009686 6.52377 13.62167 10.28819 -0.001850 -0.011744 -0.028327 0.78466 13.71411 8.94223 0.002901 -0.022181 -0.003078 6.51334 11.74940 6.10089 0.001431 0.003036 0.010478 6.47709 5.78839 10.21468 -0.001027 0.021263 0.010765 0.75903 11.78381 7.51533 0.000290 0.026787 0.028315 0.73075 5.81294 8.82955 -0.002919 -0.005599 0.009420 2.66929 7.77687 0.68323 0.007752 0.004607 0.019192 2.67373 9.76012 4.81558 0.006331 0.000820 -0.002481 4.58494 7.78282 2.09481 0.009124 0.002810 -0.015569 4.59176 9.71844 3.44524 0.017460 -0.032610 -0.002935 2.71158 13.67988 4.71219 0.027971 -0.128754 -0.089785 4.64622 13.63438 3.34800 -0.038595 0.004316 0.044222 2.68807 11.59693 0.73083 0.011838 0.032716 -0.048660 2.64547 5.80888 4.79013 0.002462 -0.007535 0.000403 4.61467 11.62562 2.09573 -0.026538 0.025943 0.067808 4.56126 5.79175 3.40371 0.006870 0.019182 -0.008824 2.67184 7.79617 6.11448 0.003876 -0.008556 0.008658 2.67545 9.71689 10.17976 0.012920 -0.012743 0.016102 4.58738 7.79812 7.51463 0.008934 -0.000370 -0.001355 4.59231 9.76963 8.80596 -0.002244 -0.003061 0.002449 2.69318 13.58777 10.32341 -0.037691 0.020222 -0.046276 4.59103 13.66673 8.93262 -0.018261 -0.088626 0.067560 2.67371 11.74516 6.10559 0.009048 0.048392 -0.007144 2.64512 5.78611 10.21587 0.002780 0.005635 0.009068 4.59373 11.75247 7.50738 0.011802 0.029108 0.006827 4.56038 5.80660 8.82951 0.005290 -0.004292 0.004617 4.57569 16.68761 8.05510 -0.174135 -0.114537 -0.032242 2.71104 15.02154 5.66153 0.059261 0.097710 0.019364 0.84819 14.93666 2.29649 -0.000568 -0.001096 0.012726 2.56157 4.50974 5.86433 -0.003358 -0.005267 0.005940 0.64379 4.48063 2.34171 0.000382 -0.001305 0.000640 2.78259 14.91236 0.51871 0.018615 -0.011177 -0.005891 0.95272 15.16488 8.17185 -0.040418 0.042228 -0.016468 2.56054 4.48011 0.44455 -0.002426 -0.008262 -0.000457 0.64630 4.52347 7.74397 -0.003587 -0.001611 -0.003872 6.54414 15.02596 5.71929 -0.006855 0.060484 -0.013171 4.70857 14.94693 2.29974 0.008600 -0.001636 0.004399 6.39205 4.51015 5.86643 0.000670 -0.003227 0.002476 4.47747 4.48260 2.34103 0.000194 0.006396 0.002786 6.60422 14.94630 0.48641 -0.010638 -0.002299 -0.003348 4.54672 15.05395 8.05721 0.012904 0.013148 -0.070186 6.39227 4.48189 0.44331 0.002632 0.006780 -0.004822 4.47736 4.51535 7.74602 -0.001404 -0.005350 -0.000938 0.08432 15.02914 1.64013 -0.007531 0.007473 0.005781 7.15219 4.42624 6.51868 0.003905 0.002286 0.001614 1.40148 4.39027 1.68914 0.004854 0.005583 0.002174 2.00966 15.04180 1.15454 -0.000122 -0.023061 0.001793 0.19904 15.75729 7.98183 -0.033406 -0.043923 0.018699 7.15001 4.39251 1.09622 0.001522 0.006220 -0.002643 1.40725 4.43314 7.09338 0.005105 0.008472 0.000934 7.18349 15.76439 5.61032 -0.047780 -0.057636 0.004027 3.93229 15.04682 1.65812 0.004702 -0.006667 0.016046 3.32168 4.42079 6.51565 0.003852 0.009745 0.001006 5.23505 4.39431 1.68772 -0.000532 0.003875 0.004210 5.83529 15.05190 1.13508 0.007317 0.011592 0.013352 3.31842 4.39249 1.09749 0.001287 0.003875 -0.003046 5.23801 4.42961 7.09428 0.003111 0.002093 0.001568 3.35519 18.37198 7.04678 0.102364 -0.281066 -0.107536 3.42960 17.30949 6.98810 -0.034236 -0.025524 0.094378 6.11140 17.08943 7.77665 -0.082315 0.023530 0.004574 2.81430 17.21378 4.25824 0.077813 0.008571 0.105412 4.29325 17.20107 9.54130 0.074394 0.067879 0.037803 0.94940 16.91112 5.91506 -0.021683 0.103476 -0.063633 3.50150 19.92272 6.90002 0.200194 0.099701 -0.290111 4.45838 19.36394 5.56209 -0.079600 0.421671 0.138859 ----------------------------------------------------------------------------------- total drift: 0.031441 0.023376 -0.031437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2392285257 eV energy without entropy= -444.2092135407 energy(sigma->0) = -444.22922353 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.703 2 0.723 0.927 0.061 1.711 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.718 5 0.705 0.925 0.165 1.795 6 0.710 0.926 0.152 1.787 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.725 0.941 0.060 1.726 10 0.706 0.917 0.148 1.771 11 0.628 0.949 0.478 2.055 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.923 0.060 1.707 16 0.710 0.928 0.152 1.790 17 0.705 0.924 0.165 1.794 18 0.726 0.920 0.056 1.702 19 0.706 0.916 0.148 1.770 20 0.726 0.915 0.055 1.697 21 0.706 0.915 0.148 1.769 22 0.724 0.924 0.057 1.705 23 0.723 0.926 0.061 1.710 24 0.724 0.923 0.056 1.704 25 0.723 0.931 0.062 1.717 26 0.704 0.917 0.169 1.790 27 0.711 0.920 0.151 1.782 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.710 0.929 0.152 1.791 37 0.703 0.920 0.171 1.795 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.627 0.953 0.484 2.065 43 1.236 2.974 0.005 4.216 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 2.937 0.009 4.192 48 1.245 2.943 0.010 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.934 0.009 4.191 56 1.235 2.979 0.005 4.219 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.136 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 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.004 0.000 0.142 74 0.961 2.259 0.008 3.228 75 1.472 3.752 0.005 5.229 76 1.475 3.748 0.006 5.229 77 1.474 3.751 0.006 5.231 78 1.471 3.758 0.005 5.233 79 1.500 3.568 0.003 5.071 80 1.503 3.549 0.002 5.054 -------------------------------------------------- tot 61.82 110.38 5.01 177.20 total amount of memory used by VASP MPI-rank0 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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): 798.983 User time (sec): 797.195 System time (sec): 1.788 Elapsed time (sec): 799.078 Maximum memory used (kb): 1596416. Average memory used (kb): N/A Minor page faults: 183467 Major page faults: 0 Voluntary context switches: 8672