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 2024.09.20 00:18:11 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.384 0.319- 9 2.33 2 2.35 23 2.35 3 2.36 5 0.858 0.541 0.438- 51 1.65 6 2.37 18 2.37 27 2.38 6 0.105 0.538 0.307- 44 1.68 9 2.36 5 2.37 26 2.38 7 0.852 0.459 0.064- 13 2.34 30 2.36 16 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 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 0.346 0.662 0.517- 76 1.61 43 1.66 78 1.68 74 1.74 80 1.85 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.851 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.538 0.949- 55 1.68 17 2.36 37 2.36 7 2.36 17 0.106 0.542 0.827- 48 1.64 36 2.34 16 2.36 20 2.40 18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.694- 15 2.38 18 2.38 38 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.445- 4 2.35 25 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.358 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39 27 0.609 0.538 0.308- 52 1.68 30 2.36 26 2.37 5 2.38 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.193- 25 2.34 28 2.36 7 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.353 0.536 0.954- 47 1.68 28 2.34 17 2.34 37 2.35 37 0.599 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.465 0.563- 40 2.38 23 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.595 0.660 0.744- 77 1.59 75 1.60 56 1.63 74 1.71 43 0.368 0.597 0.513- 26 1.62 11 1.66 44 0.110 0.590 0.211- 59 1.01 6 1.68 45 0.335 0.179 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.048- 62 1.01 36 1.68 48 0.142 0.600 0.764- 63 0.98 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.533- 66 0.98 5 1.65 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.860 0.590 0.045- 70 1.01 16 1.68 56 0.597 0.596 0.746- 42 1.63 37 1.65 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.051 0.620 0.721- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.935 0.623 0.515- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 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 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.431 0.756 0.661- 79 0.96 74 0.443 0.688 0.649- 42 1.71 11 1.74 75 0.789 0.679 0.715- 42 1.60 76 0.304 0.681 0.379- 11 1.61 77 0.546 0.681 0.879- 42 1.59 78 0.139 0.667 0.563- 11 1.68 79 0.429 0.794 0.666- 73 0.96 80 0.573 0.685 0.490- 11 1.85 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) 0.849229490 0.307634300 0.063185580 0.849660340 0.385253080 0.444910620 0.099285600 0.307464540 0.193220680 0.099469000 0.383618470 0.318523420 0.857805340 0.540720950 0.438396100 0.105444000 0.538122930 0.307495970 0.852333240 0.459063670 0.064358960 0.845401750 0.229643710 0.442207870 0.100574000 0.458792620 0.193906060 0.095305600 0.228954060 0.314015540 0.346333200 0.661907270 0.516863500 0.849498340 0.307917980 0.564959020 0.850560500 0.384130250 0.938702310 0.099690540 0.309035280 0.693962680 0.100140730 0.387452650 0.811789710 0.851043330 0.538067080 0.948685140 0.105588530 0.542312000 0.827069760 0.850899380 0.463806110 0.563222390 0.845459760 0.228934540 0.942670540 0.099892120 0.466665360 0.694108470 0.095680300 0.230088280 0.814806600 0.349088450 0.307429720 0.063085320 0.349417670 0.386281450 0.444797150 0.598968790 0.307797480 0.193321360 0.599848100 0.383987590 0.318594550 0.357839030 0.542006900 0.434486680 0.608902300 0.538438700 0.307671410 0.352066830 0.457954230 0.068269220 0.345301010 0.229884640 0.442028340 0.604075970 0.459031850 0.193385680 0.595362140 0.229200060 0.313999960 0.348964460 0.308459580 0.564142560 0.349508240 0.384009220 0.939338930 0.598821990 0.308267420 0.693426160 0.599749360 0.386171010 0.812667520 0.352556820 0.536251950 0.953687060 0.598839040 0.539937570 0.824112590 0.349341400 0.465279030 0.563206690 0.345509740 0.228817890 0.942771990 0.599890440 0.464523160 0.692483290 0.595334200 0.229558650 0.814671140 0.594582460 0.660077760 0.744201380 0.367523300 0.596541540 0.512778730 0.110090230 0.589825050 0.210866430 0.334553350 0.178538200 0.540942940 0.084340280 0.177237540 0.216121400 0.365354760 0.588669090 0.048396550 0.142152620 0.599903760 0.763765450 0.334334670 0.177252950 0.041035570 0.084579010 0.179290600 0.714368060 0.863472870 0.591686740 0.533238470 0.615082520 0.590588240 0.212494050 0.834385940 0.178258700 0.541043630 0.584581310 0.177517360 0.215970600 0.860404240 0.590164850 0.044749530 0.596882020 0.595571900 0.745535760 0.834515620 0.177302470 0.040803800 0.584629180 0.178615870 0.714631970 0.010614110 0.593194000 0.150172820 0.933488680 0.175087620 0.601342640 0.183168970 0.173717390 0.155839300 0.263500400 0.594150700 0.105808230 0.050775780 0.619963090 0.721214200 0.933354560 0.173797930 0.101076130 0.183952730 0.175678390 0.654409970 0.935374040 0.622894890 0.515022170 0.513721910 0.594103980 0.153059940 0.433796620 0.174911680 0.600936640 0.683428250 0.174013310 0.155687210 0.760807480 0.594426470 0.105121550 0.433270640 0.173854970 0.101269220 0.683844410 0.175238610 0.654450280 0.431393900 0.756000670 0.660840570 0.443010490 0.687681700 0.648647290 0.789465600 0.678584640 0.715282800 0.303508440 0.680982210 0.378575690 0.545615450 0.680527950 0.878783360 0.138538840 0.667067690 0.563398640 0.428607160 0.793866290 0.665653590 0.572658740 0.684774270 0.489506230 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) 0.84922949 0.30763430 0.06318558 0.84966034 0.38525308 0.44491062 0.09928560 0.30746454 0.19322068 0.09946900 0.38361847 0.31852342 0.85780534 0.54072095 0.43839610 0.10544400 0.53812293 0.30749597 0.85233324 0.45906367 0.06435896 0.84540175 0.22964371 0.44220787 0.10057400 0.45879262 0.19390606 0.09530560 0.22895406 0.31401554 0.34633320 0.66190727 0.51686350 0.84949834 0.30791798 0.56495902 0.85056050 0.38413025 0.93870231 0.09969054 0.30903528 0.69396268 0.10014073 0.38745265 0.81178971 0.85104333 0.53806708 0.94868514 0.10558853 0.54231200 0.82706976 0.85089938 0.46380611 0.56322239 0.84545976 0.22893454 0.94267054 0.09989212 0.46666536 0.69410847 0.09568030 0.23008828 0.81480660 0.34908845 0.30742972 0.06308532 0.34941767 0.38628145 0.44479715 0.59896879 0.30779748 0.19332136 0.59984810 0.38398759 0.31859455 0.35783903 0.54200690 0.43448668 0.60890230 0.53843870 0.30767141 0.35206683 0.45795423 0.06826922 0.34530101 0.22988464 0.44202834 0.60407597 0.45903185 0.19338568 0.59536214 0.22920006 0.31399996 0.34896446 0.30845958 0.56414256 0.34950824 0.38400922 0.93933893 0.59882199 0.30826742 0.69342616 0.59974936 0.38617101 0.81266752 0.35255682 0.53625195 0.95368706 0.59883904 0.53993757 0.82411259 0.34934140 0.46527903 0.56320669 0.34550974 0.22881789 0.94277199 0.59989044 0.46452316 0.69248329 0.59533420 0.22955865 0.81467114 0.59458246 0.66007776 0.74420138 0.36752330 0.59654154 0.51277873 0.11009023 0.58982505 0.21086643 0.33455335 0.17853820 0.54094294 0.08434028 0.17723754 0.21612140 0.36535476 0.58866909 0.04839655 0.14215262 0.59990376 0.76376545 0.33433467 0.17725295 0.04103557 0.08457901 0.17929060 0.71436806 0.86347287 0.59168674 0.53323847 0.61508252 0.59058824 0.21249405 0.83438594 0.17825870 0.54104363 0.58458131 0.17751736 0.21597060 0.86040424 0.59016485 0.04474953 0.59688202 0.59557190 0.74553576 0.83451562 0.17730247 0.04080380 0.58462918 0.17861587 0.71463197 0.01061411 0.59319400 0.15017282 0.93348868 0.17508762 0.60134264 0.18316897 0.17371739 0.15583930 0.26350040 0.59415070 0.10580823 0.05077578 0.61996309 0.72121420 0.93335456 0.17379793 0.10107613 0.18395273 0.17567839 0.65440997 0.93537404 0.62289489 0.51502217 0.51372191 0.59410398 0.15305994 0.43379662 0.17491168 0.60093664 0.68342825 0.17401331 0.15568721 0.76080748 0.59442647 0.10512155 0.43327064 0.17385497 0.10126922 0.68384441 0.17523861 0.65445028 0.43139390 0.75600067 0.66084057 0.44301049 0.68768170 0.64864729 0.78946560 0.67858464 0.71528280 0.30350844 0.68098221 0.37857569 0.54561545 0.68052795 0.87878336 0.13853884 0.66706769 0.56339864 0.42860716 0.79386629 0.66565359 0.57265874 0.68477427 0.48950623 position of ions in cartesian coordinates (Angst): 6.50773050 7.79120781 0.68475856 6.51103215 9.75699655 4.82161207 0.76083548 7.78690843 2.09398275 0.76224089 9.71559809 3.45192112 6.57344810 13.69440692 4.75101252 0.80802792 13.62860895 3.33241378 6.53151485 11.62633832 0.69747478 6.47839815 5.81600253 4.79232166 0.77070862 11.61947365 2.10141039 0.73033634 5.79853631 3.40306805 2.65398594 16.76359590 5.60138413 6.50979073 7.79839235 6.12260779 6.51793017 9.72855954 10.17296100 0.76393858 7.82668931 7.52065399 0.76738843 9.81270330 8.79757615 6.52163014 13.62719448 10.28114752 0.80913546 13.73470217 8.96317003 6.52052704 11.74644630 6.10378748 6.47884269 5.79804195 10.21596574 0.76548330 11.81886024 7.52223396 0.73320771 5.82726180 8.83027097 2.67509970 7.78602657 0.68367202 2.67762255 9.78304126 4.82038236 4.58995773 7.79534054 2.09507384 4.59669598 9.72494650 3.45269197 2.74215627 13.72697515 4.70864512 4.66607922 13.63660620 3.33431506 2.69792332 11.59824042 0.73985129 2.64607617 5.82210437 4.79037605 4.62909457 11.62553244 2.09577089 4.56231962 5.80476656 3.40289921 2.67414955 7.81210901 6.11375960 2.67831659 9.72549431 10.17986021 4.58883279 7.80724233 7.51483959 4.59593932 9.78024423 8.80708921 2.70167817 13.58122414 10.33535463 4.58896345 13.67456689 8.93112241 2.67703808 11.78374977 6.10361733 2.64767569 5.79508765 10.21706518 4.59702043 11.76460645 7.50462146 4.56210551 5.81384828 8.82880296 4.55634485 16.71726137 8.06510385 2.81636780 15.10813035 5.55711642 0.84363244 14.93802718 2.28521433 2.56371578 4.52169416 5.86233929 0.64630800 4.48875339 2.34216380 2.79975006 14.90875111 0.52448600 1.08932974 15.19328261 8.27712476 2.56204001 4.48914366 0.44471314 0.64813741 4.54074959 7.74179240 6.61687895 14.98517671 5.77884394 4.71343886 14.95735588 2.30285327 6.39398290 4.51461549 5.86343049 4.47970504 4.49584016 2.34052954 6.59336373 14.94663302 0.48496229 4.57396661 15.08357305 8.07956487 6.39497665 4.49039782 0.44220139 4.48007187 4.52366125 7.74465246 0.08133699 15.02334988 1.62746190 7.15341710 4.43430408 6.51690654 1.40364213 4.39960136 1.68887101 2.01922992 15.04757946 1.14667130 0.38909988 15.70130921 7.81598580 7.15238933 4.40164113 1.09538830 1.40964817 4.44926604 7.09201099 7.16786481 15.77556056 5.58142916 3.93670237 15.04639622 1.65875037 3.32422688 4.42984819 6.51250661 5.23717902 4.40709589 1.68722277 5.83014380 15.05456366 1.13922957 3.32019624 4.40308574 1.09748087 5.24036810 4.43812808 7.09244784 3.30581460 19.14662417 7.16170108 3.39483369 17.41636427 7.02955933 6.04975384 17.18597031 7.75170568 2.32581553 17.24669165 4.10272318 4.18110575 17.23518697 9.52360376 1.06163698 16.89428973 6.10569755 3.28445953 20.10561643 7.21386102 4.38834119 17.34273012 5.30490629 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 2352 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2102345E+04 (-0.1160355E+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 = 23599.43946076 -Hartree energ DENC = -37774.23996621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09429083 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01333523 eigenvalues EBANDS = -533.04958631 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.34488718 eV energy without entropy = 2102.33155195 energy(sigma->0) = 2102.34044211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2242317E+04 (-0.2153029E+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 = 23599.43946076 -Hartree energ DENC = -37774.23996621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09429083 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03711720 eigenvalues EBANDS = -2775.31657572 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.97255465 eV energy without entropy = -139.93543746 energy(sigma->0) = -139.96018225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3252496E+03 (-0.3211599E+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 = 23599.43946076 -Hartree energ DENC = -37774.23996621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09429083 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02581542 eigenvalues EBANDS = -3100.57745453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.22213168 eV energy without entropy = -465.19631627 energy(sigma->0) = -465.21352654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1271703E+02 (-0.1267204E+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 = 23599.43946076 -Hartree energ DENC = -37774.23996621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09429083 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02497143 eigenvalues EBANDS = -3113.29532562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.93915878 eV energy without entropy = -477.91418735 energy(sigma->0) = -477.93083497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4693535E+00 (-0.4691086E+00) number of electron 326.0000074 magnetization augmentation part 12.2300765 magnetization Broyden mixing: rms(total) = 0.42905E+01 rms(broyden)= 0.42871E+01 rms(prec ) = 0.44838E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -37774.23996621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09429083 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02502172 eigenvalues EBANDS = -3113.76462887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.40851232 eV energy without entropy = -478.38349061 energy(sigma->0) = -478.40017175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2996206E+02 (-0.1470924E+02) number of electron 326.0000069 magnetization augmentation part 9.3895420 magnetization Broyden mixing: rms(total) = 0.27126E+01 rms(broyden)= 0.27104E+01 rms(prec ) = 0.27669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9028 0.9028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38184.06244263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55502315 PAW double counting = 19915.26266364 -19246.37818311 entropy T*S EENTRO = 0.02943549 eigenvalues EBANDS = -2694.17428042 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.44644889 eV energy without entropy = -448.47588439 energy(sigma->0) = -448.45626073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.2282335E+01 (-0.2503394E+01) number of electron 326.0000081 magnetization augmentation part 9.1005306 magnetization Broyden mixing: rms(total) = 0.13050E+01 rms(broyden)= 0.13033E+01 rms(prec ) = 0.13624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 1.2023 0.8346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38229.67936073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43372825 PAW double counting = 26868.08342694 -26199.10527015 entropy T*S EENTRO = -0.03512083 eigenvalues EBANDS = -2650.18285196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.16411351 eV energy without entropy = -446.12899269 energy(sigma->0) = -446.15240657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1449961E+01 (-0.3134293E+01) number of electron 326.0000070 magnetization augmentation part 8.9750168 magnetization Broyden mixing: rms(total) = 0.94766E+00 rms(broyden)= 0.94498E+00 rms(prec ) = 0.10177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 1.2899 1.2899 0.5251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38238.77940411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.12361671 PAW double counting = 30955.41369063 -30286.14916625 entropy T*S EENTRO = 0.01514509 eigenvalues EBANDS = -2645.55929107 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.61407404 eV energy without entropy = -447.62921912 energy(sigma->0) = -447.61912240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1947574E+01 (-0.2536894E+00) number of electron 326.0000064 magnetization augmentation part 9.0856396 magnetization Broyden mixing: rms(total) = 0.55907E+00 rms(broyden)= 0.55866E+00 rms(prec ) = 0.60935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 2.0122 1.0634 1.0634 0.6120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38252.15392277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.31905669 PAW double counting = 32906.81056889 -32237.28196752 entropy T*S EENTRO = -0.00207563 eigenvalues EBANDS = -2631.67949509 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66650047 eV energy without entropy = -445.66442484 energy(sigma->0) = -445.66580859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) :-0.1341735E+01 (-0.2029032E+01) number of electron 326.0000079 magnetization augmentation part 9.5331335 magnetization Broyden mixing: rms(total) = 0.89218E+00 rms(broyden)= 0.88680E+00 rms(prec ) = 0.10019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0861 2.3447 0.9926 0.9926 0.5502 0.5502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38279.92819044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.25500048 PAW double counting = 34306.15623023 -33636.44757338 entropy T*S EENTRO = -0.02129139 eigenvalues EBANDS = -2607.34374571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.00823526 eV energy without entropy = -446.98694386 energy(sigma->0) = -447.00113812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) : 0.1600095E+01 (-0.1221779E+00) number of electron 326.0000072 magnetization augmentation part 9.2895432 magnetization Broyden mixing: rms(total) = 0.20771E+00 rms(broyden)= 0.20396E+00 rms(prec ) = 0.21751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 2.3427 1.0497 1.0497 0.6700 0.5639 0.5639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38292.87252748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48321193 PAW double counting = 35066.44659636 -34396.98351218 entropy T*S EENTRO = -0.06239376 eigenvalues EBANDS = -2593.74085004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40814019 eV energy without entropy = -445.34574643 energy(sigma->0) = -445.38734227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1054708E+00 (-0.5872934E-01) number of electron 326.0000075 magnetization augmentation part 9.3091473 magnetization Broyden mixing: rms(total) = 0.32755E+00 rms(broyden)= 0.32731E+00 rms(prec ) = 0.37254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 2.3040 1.0714 1.0714 0.7843 0.7843 0.5335 0.5335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38294.60031192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62278650 PAW double counting = 35066.08482843 -34396.64040434 entropy T*S EENTRO = -0.06602614 eigenvalues EBANDS = -2592.23581852 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51361102 eV energy without entropy = -445.44758488 energy(sigma->0) = -445.49160231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2568 total energy-change (2. order) :-0.1183922E-01 (-0.1307426E+00) number of electron 326.0000067 magnetization augmentation part 9.1237534 magnetization Broyden mixing: rms(total) = 0.25086E+00 rms(broyden)= 0.24643E+00 rms(prec ) = 0.28094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 2.1814 2.1814 0.9620 0.9620 0.7514 0.7514 0.5936 0.4183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38294.61438422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77836645 PAW double counting = 35026.91661885 -34357.46008009 entropy T*S EENTRO = -0.02269324 eigenvalues EBANDS = -2592.44461297 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52545025 eV energy without entropy = -445.50275700 energy(sigma->0) = -445.51788583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) : 0.3761580E-01 (-0.3668016E-01) number of electron 326.0000073 magnetization augmentation part 9.2563456 magnetization Broyden mixing: rms(total) = 0.16693E+00 rms(broyden)= 0.16463E+00 rms(prec ) = 0.18889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1202 2.5750 2.5750 0.9296 0.9296 0.7268 0.7268 0.6308 0.6308 0.3570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38297.98166244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84090678 PAW double counting = 34896.64076702 -34227.10961258 entropy T*S EENTRO = -0.06621691 eigenvalues EBANDS = -2589.13335128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48783444 eV energy without entropy = -445.42161753 energy(sigma->0) = -445.46576214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.9582115E-02 (-0.2978095E-02) number of electron 326.0000074 magnetization augmentation part 9.2708609 magnetization Broyden mixing: rms(total) = 0.20303E+00 rms(broyden)= 0.20285E+00 rms(prec ) = 0.23222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1051 2.6235 2.6235 0.9658 0.9658 0.6516 0.6516 0.8632 0.7552 0.5456 0.4051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.93951966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90516390 PAW double counting = 34785.23912004 -34115.67678332 entropy T*S EENTRO = -0.06830782 eigenvalues EBANDS = -2588.27842467 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49741656 eV energy without entropy = -445.42910874 energy(sigma->0) = -445.47464729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2496406E-01 (-0.6676481E-02) number of electron 326.0000071 magnetization augmentation part 9.2044978 magnetization Broyden mixing: rms(total) = 0.19881E-01 rms(broyden)= 0.10647E-01 rms(prec ) = 0.13609E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 2.6185 2.6185 1.0196 1.0196 0.6599 0.6599 0.9474 0.7315 0.7315 0.5112 0.4102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.71967418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94539946 PAW double counting = 34769.69061679 -34100.14422403 entropy T*S EENTRO = -0.04849732 eigenvalues EBANDS = -2588.51740819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47245250 eV energy without entropy = -445.42395518 energy(sigma->0) = -445.45628672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7934887E-02 (-0.5856797E-03) number of electron 326.0000071 magnetization augmentation part 9.1987989 magnetization Broyden mixing: rms(total) = 0.20137E-01 rms(broyden)= 0.19523E-01 rms(prec ) = 0.22046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 2.8782 2.4098 1.2335 1.0657 0.9617 0.9617 0.6346 0.6346 0.6473 0.6473 0.5727 0.4014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.96458698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96510395 PAW double counting = 34767.85435962 -34098.30958229 entropy T*S EENTRO = -0.04618240 eigenvalues EBANDS = -2588.30083425 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48038738 eV energy without entropy = -445.43420498 energy(sigma->0) = -445.46499325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3439585E-02 (-0.1270980E-03) number of electron 326.0000070 magnetization augmentation part 9.1860166 magnetization Broyden mixing: rms(total) = 0.52474E-01 rms(broyden)= 0.52317E-01 rms(prec ) = 0.59478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 2.6943 2.6943 2.4988 0.9378 0.9378 0.9447 0.9447 0.6575 0.6575 0.6423 0.6423 0.5235 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38299.23897396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99627563 PAW double counting = 34769.11280556 -34099.57309931 entropy T*S EENTRO = -0.03974745 eigenvalues EBANDS = -2588.06242241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48382697 eV energy without entropy = -445.44407952 energy(sigma->0) = -445.47057782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) :-0.1019179E-02 (-0.3595568E-03) number of electron 326.0000071 magnetization augmentation part 9.2142996 magnetization Broyden mixing: rms(total) = 0.34729E-01 rms(broyden)= 0.34043E-01 rms(prec ) = 0.39412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 2.7594 2.7594 2.5234 0.9555 0.9555 0.9926 0.9926 0.6542 0.6542 0.7384 0.5966 0.5966 0.5484 0.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38299.22343391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98411568 PAW double counting = 34748.40101961 -34078.85620172 entropy T*S EENTRO = -0.05407718 eigenvalues EBANDS = -2588.05760360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48484615 eV energy without entropy = -445.43076897 energy(sigma->0) = -445.46682042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3105101E-03 (-0.9966073E-04) number of electron 326.0000071 magnetization augmentation part 9.2077696 magnetization Broyden mixing: rms(total) = 0.12438E-01 rms(broyden)= 0.12407E-01 rms(prec ) = 0.14352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1486 2.9291 2.7677 2.4338 0.9097 0.9097 0.6607 0.6607 1.0112 1.0112 0.8933 0.8933 0.6061 0.6061 0.5291 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38299.12110329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98516040 PAW double counting = 34739.53789954 -34069.99192196 entropy T*S EENTRO = -0.05047462 eigenvalues EBANDS = -2588.16605169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48515666 eV energy without entropy = -445.43468203 energy(sigma->0) = -445.46833178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1457012E-02 (-0.3716488E-04) number of electron 326.0000071 magnetization augmentation part 9.2125087 magnetization Broyden mixing: rms(total) = 0.23671E-01 rms(broyden)= 0.23654E-01 rms(prec ) = 0.27150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 3.2521 2.4440 2.4440 0.9667 0.9667 1.1007 1.1007 0.9565 0.9565 0.6582 0.6582 0.7810 0.6021 0.6021 0.4076 0.5355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.95092039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97712083 PAW double counting = 34731.88232873 -34062.33212918 entropy T*S EENTRO = -0.05238336 eigenvalues EBANDS = -2588.33196527 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48661367 eV energy without entropy = -445.43423031 energy(sigma->0) = -445.46915255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.2448306E-03 (-0.2373745E-04) number of electron 326.0000071 magnetization augmentation part 9.2050785 magnetization Broyden mixing: rms(total) = 0.32615E-02 rms(broyden)= 0.26590E-02 rms(prec ) = 0.32213E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 3.6402 2.5847 2.5847 1.2665 1.2665 1.0740 1.0740 0.6585 0.6585 0.9353 0.9353 0.8481 0.8481 0.6069 0.6069 0.5314 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.85014343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98178279 PAW double counting = 34736.16544556 -34066.61663659 entropy T*S EENTRO = -0.04874779 eigenvalues EBANDS = -2588.43989401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48685850 eV energy without entropy = -445.43811071 energy(sigma->0) = -445.47060924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.8818115E-03 (-0.1386805E-04) number of electron 326.0000071 magnetization augmentation part 9.2049068 magnetization Broyden mixing: rms(total) = 0.18633E-02 rms(broyden)= 0.18342E-02 rms(prec ) = 0.22221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 5.0085 2.7912 2.3518 1.9405 1.1588 1.1588 1.0187 1.0187 0.9765 0.9765 0.6585 0.6585 0.7834 0.7834 0.6098 0.6098 0.4077 0.5310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.77272001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98446726 PAW double counting = 34742.27242683 -34072.72325430 entropy T*S EENTRO = -0.04878663 eigenvalues EBANDS = -2588.52120843 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48774031 eV energy without entropy = -445.43895369 energy(sigma->0) = -445.47147810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4908553E-03 (-0.1031022E-04) number of electron 326.0000071 magnetization augmentation part 9.2064588 magnetization Broyden mixing: rms(total) = 0.74835E-02 rms(broyden)= 0.74687E-02 rms(prec ) = 0.85741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 6.5730 2.9568 2.4328 2.3227 1.0601 1.0601 1.0305 1.0305 0.6585 0.6585 0.9830 0.9830 0.9359 0.7798 0.7798 0.4077 0.5319 0.6058 0.6058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.66390632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98377226 PAW double counting = 34744.42122104 -34074.87143053 entropy T*S EENTRO = -0.04977065 eigenvalues EBANDS = -2588.62945194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48823117 eV energy without entropy = -445.43846051 energy(sigma->0) = -445.47164095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1424 total energy-change (2. order) :-0.6336556E-04 (-0.2592059E-05) number of electron 326.0000071 magnetization augmentation part 9.2042890 magnetization Broyden mixing: rms(total) = 0.10658E-02 rms(broyden)= 0.91536E-03 rms(prec ) = 0.10366E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 6.7348 2.8110 2.4176 2.4176 1.2422 1.2422 1.0288 1.0288 0.6585 0.6585 0.9763 0.9763 0.8889 0.8889 0.7875 0.7875 0.4077 0.5317 0.6063 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.57660955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98380968 PAW double counting = 34746.16385420 -34076.61467393 entropy T*S EENTRO = -0.04861415 eigenvalues EBANDS = -2588.71739575 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48829453 eV energy without entropy = -445.43968039 energy(sigma->0) = -445.47208982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1360 total energy-change (2. order) :-0.4616402E-04 (-0.2677138E-05) number of electron 326.0000071 magnetization augmentation part 9.2035150 magnetization Broyden mixing: rms(total) = 0.21452E-02 rms(broyden)= 0.21199E-02 rms(prec ) = 0.23700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 6.7690 2.8037 2.4357 2.4357 1.2147 1.2147 1.0235 1.0235 0.6586 0.6586 0.9318 0.9318 0.9418 0.9418 0.6076 0.6076 0.6820 0.6820 0.5312 0.4077 0.4120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.53413491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98373524 PAW double counting = 34744.57966666 -34075.03086896 entropy T*S EENTRO = -0.04819072 eigenvalues EBANDS = -2588.75988297 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48834070 eV energy without entropy = -445.44014997 energy(sigma->0) = -445.47227712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9639600E-05 (-0.2294461E-06) number of electron 326.0000071 magnetization augmentation part 9.2035150 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23599.43946076 -Hartree energ DENC = -38298.52525933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98376957 PAW double counting = 34744.31273506 -34074.76386002 entropy T*S EENTRO = -0.04828664 eigenvalues EBANDS = -2588.76878395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48835034 eV energy without entropy = -445.44006370 energy(sigma->0) = -445.47225479 -------------------------------------------------------------------------------------------------------- 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 -89.7684 2 -89.7904 3 -89.7631 4 -89.7617 5 -89.9413 6 -89.9428 7 -89.6294 8 -90.1094 9 -89.6273 10 -90.0995 11 -90.2937 12 -89.7319 13 -89.7643 14 -89.7453 15 -89.8136 16 -89.8612 17 -89.8105 18 -89.7532 19 -90.1032 20 -89.7546 21 -90.1116 22 -89.7598 23 -89.8196 24 -89.7684 25 -89.7636 26 -89.9738 27 -89.9286 28 -89.5973 29 -90.1146 30 -89.6172 31 -90.1027 32 -89.7479 33 -89.7662 34 -89.7434 35 -89.8162 36 -89.8134 37 -89.9965 38 -89.7717 39 -90.0966 40 -89.7865 41 -90.1112 42 -90.4571 43 -76.3126 44 -76.6688 45 -76.8975 46 -76.8933 47 -76.6481 48 -76.4096 49 -76.8929 50 -76.8953 51 -76.4559 52 -76.6680 53 -76.8862 54 -76.8949 55 -76.6708 56 -76.5833 57 -76.8982 58 -76.8893 59 -39.8600 60 -40.2015 61 -40.2290 62 -39.8698 63 -40.1681 64 -40.2339 65 -40.2028 66 -40.1651 67 -39.8035 68 -40.2130 69 -40.2305 70 -39.8412 71 -40.2300 72 -40.1975 73 -38.2736 74 -68.9537 75 -80.7576 76 -79.8626 77 -80.5797 78 -79.9848 79 -78.2169 80 -79.9402 E-fermi : -0.7977 XC(G=0): -5.5295 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1154 2.00000 2 -24.5976 2.00000 3 -24.4607 2.00000 4 -23.7719 2.00000 5 -23.3607 2.00000 6 -22.5625 2.00000 7 -21.6316 2.00000 8 -21.5879 2.00000 9 -21.4908 2.00000 10 -21.1029 2.00000 11 -21.1005 2.00000 12 -21.0992 2.00000 13 -21.0946 2.00000 14 -20.9028 2.00000 15 -20.8913 2.00000 16 -20.7559 2.00000 17 -20.6744 2.00000 18 -20.6635 2.00000 19 -20.6229 2.00000 20 -20.6028 2.00000 21 -20.3626 2.00000 22 -20.3095 2.00000 23 -15.4849 2.00000 24 -12.2749 2.00000 25 -11.5902 2.00000 26 -11.2768 2.00000 27 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4.59670 9.72495 3.45269 0.018144 -0.014087 -0.013926 2.74216 13.72698 4.70865 -0.008786 -0.165932 -0.109584 4.66608 13.63661 3.33432 -0.023621 -0.014215 0.036241 2.69792 11.59824 0.73985 0.029230 -0.003124 -0.027687 2.64608 5.82210 4.79038 0.002993 -0.002939 -0.004784 4.62909 11.62553 2.09577 0.014687 0.028183 0.050376 4.56232 5.80477 3.40290 0.006514 0.009845 -0.001737 2.67415 7.81211 6.11376 0.006767 -0.005955 0.004444 2.67832 9.72549 10.17986 0.018823 -0.011970 0.009551 4.58883 7.80724 7.51484 0.010441 0.000443 0.011147 4.59594 9.78024 8.80709 0.001231 -0.003284 0.000793 2.70168 13.58122 10.33535 0.036710 0.018944 0.006759 4.58896 13.67457 8.93112 0.044299 0.030214 0.010439 2.67704 11.78375 6.10362 0.007179 0.039808 -0.017879 2.64768 5.79509 10.21707 0.003295 0.005356 0.007466 4.59702 11.76461 7.50462 -0.005449 0.020522 0.016355 4.56211 5.81385 8.82880 0.005971 0.003868 0.000566 4.55634 16.71726 8.06510 -0.111359 0.050596 0.084614 2.81637 15.10813 5.55712 0.074453 0.166215 0.088404 0.84363 14.93803 2.28521 0.018752 -0.023625 0.006202 2.56372 4.52169 5.86234 -0.004791 0.003190 0.011650 0.64631 4.48875 2.34216 -0.000764 0.003983 -0.001127 2.79975 14.90875 0.52449 0.019142 -0.012674 0.007400 1.08933 15.19328 8.27712 -0.250821 0.308231 -0.214356 2.56204 4.48914 0.44471 -0.001824 -0.006873 0.001920 0.64814 4.54075 7.74179 -0.003357 0.001483 -0.005034 6.61688 14.98518 5.77884 0.105215 0.074592 0.029546 4.71344 14.95736 2.30285 0.036661 -0.009145 -0.001217 6.39398 4.51462 5.86343 -0.000924 -0.000729 0.003731 4.47971 4.49584 2.34053 -0.002838 0.007859 -0.001542 6.59336 14.94663 0.48496 0.027816 -0.002344 -0.022788 4.57397 15.08357 8.07956 -0.018930 -0.041673 0.009721 6.39498 4.49040 0.44220 0.001799 0.006915 -0.001292 4.48007 4.52366 7.74465 -0.000551 0.001485 -0.001254 0.08134 15.02335 1.62746 -0.041704 0.025069 -0.019447 7.15342 4.43430 6.51691 0.002481 -0.003371 0.000208 1.40364 4.39960 1.68887 0.003447 -0.000036 0.002978 2.01923 15.04758 1.14667 -0.019592 0.015704 0.038745 0.38910 15.70131 7.81599 0.210104 0.018728 -0.014182 7.15239 4.40164 1.09539 0.001242 -0.002326 -0.001425 1.40965 4.44927 7.09201 0.002521 0.005690 0.001380 7.16786 15.77556 5.58143 -0.039090 0.019977 0.044330 3.93670 15.04640 1.65875 -0.013732 0.017394 -0.013120 3.32423 4.42985 6.51251 0.003530 0.008176 0.002527 5.23718 4.40710 1.68722 0.000077 -0.001738 0.004622 5.83014 15.05456 1.13923 -0.007403 0.013804 0.014755 3.32020 4.40309 1.09748 0.000248 -0.004870 -0.000470 5.24037 4.43813 7.09245 0.003442 -0.004617 0.002191 3.30581 19.14662 7.16170 -0.004187 -0.204760 -0.000662 3.39483 17.41636 7.02956 -0.225844 0.244434 0.170210 6.04975 17.18597 7.75171 0.010868 0.005612 0.031068 2.32582 17.24669 4.10272 -0.099869 0.123310 -0.158974 4.18111 17.23519 9.52360 0.089670 -0.051778 0.238440 1.06164 16.89429 6.10570 0.180851 -0.058629 -0.081628 3.28446 20.10562 7.21386 -0.021083 0.249062 0.026711 4.38834 17.34273 5.30491 -0.241333 -0.546735 -0.301801 ----------------------------------------------------------------------------------- total drift: 0.070404 0.018445 0.038350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4883503356 eV energy without entropy= -445.4400636991 energy(sigma->0) = -445.47225479 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.704 2 0.723 0.928 0.061 1.713 3 0.724 0.924 0.057 1.705 4 0.723 0.933 0.062 1.719 5 0.707 0.920 0.165 1.792 6 0.712 0.919 0.153 1.784 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.597 0.897 0.466 1.961 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.706 15 0.724 0.921 0.060 1.705 16 0.711 0.925 0.152 1.788 17 0.707 0.933 0.173 1.813 18 0.725 0.922 0.056 1.703 19 0.706 0.916 0.148 1.770 20 0.727 0.913 0.055 1.695 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.060 1.707 24 0.724 0.923 0.056 1.704 25 0.723 0.932 0.062 1.718 26 0.704 0.919 0.180 1.803 27 0.713 0.917 0.152 1.783 28 0.726 0.944 0.060 1.730 29 0.706 0.914 0.148 1.769 30 0.726 0.940 0.059 1.725 31 0.706 0.916 0.148 1.771 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 0.710 0.934 0.153 1.798 37 0.703 0.918 0.169 1.790 38 0.726 0.916 0.055 1.696 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.056 1.698 41 0.706 0.915 0.148 1.769 42 0.629 0.958 0.490 2.077 43 1.236 2.973 0.005 4.214 44 1.247 2.936 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.248 2.941 0.010 4.199 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.248 2.936 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.974 0.005 4.215 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.146 0.006 0.000 0.152 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 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.007 0.001 0.145 74 1.029 2.023 0.007 3.059 75 1.474 3.750 0.006 5.230 76 1.474 3.753 0.006 5.233 77 1.475 3.749 0.006 5.230 78 1.470 3.750 0.004 5.224 79 1.471 3.749 0.007 5.227 80 1.489 3.657 0.003 5.149 -------------------------------------------------- tot 61.83 110.36 5.03 177.22 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 781.731 User time (sec): 779.976 System time (sec): 1.756 Elapsed time (sec): 781.769 Maximum memory used (kb): 1590748. Average memory used (kb): N/A Minor page faults: 170765 Major page faults: 0 Voluntary context switches: 8042