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 20:30:43 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 4 2.36 25 2.36 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 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.851 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.343 0.661 0.517- 76 1.61 43 1.66 78 1.66 74 1.75 80 1.85 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 1 2.36 35 2.36 15 2.36 14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.103 0.543 0.826- 48 1.65 36 2.34 16 2.35 20 2.40 18 0.851 0.464 0.563- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.357 0.542 0.433- 43 1.64 27 2.35 6 2.37 38 2.39 27 0.609 0.539 0.308- 52 1.68 26 2.35 30 2.36 5 2.37 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 31 2.37 10 2.37 32 2.39 30 0.603 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 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 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.350 0.536 0.952- 47 1.68 28 2.34 17 2.34 37 2.35 37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.350 0.465 0.563- 23 2.37 40 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 2.36 34 2.39 42 0.597 0.660 0.745- 77 1.60 75 1.60 56 1.63 74 1.73 43 0.368 0.596 0.515- 26 1.64 11 1.66 44 0.111 0.590 0.210- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.047- 62 1.01 36 1.68 48 0.141 0.602 0.770- 63 0.99 17 1.65 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 0.534- 66 0.98 5 1.66 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 0.861 0.590 0.044- 70 1.01 16 1.68 56 0.598 0.595 0.745- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.011 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 0.059 0.621 0.716- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.622 0.519- 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 0.762 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 0.434 0.754 0.659- 79 0.96 74 0.446 0.688 0.647- 42 1.73 11 1.75 75 0.792 0.679 0.716- 42 1.60 76 0.298 0.680 0.379- 11 1.61 77 0.547 0.680 0.879- 42 1.60 78 0.139 0.667 0.567- 11 1.66 79 0.432 0.792 0.663- 73 0.96 80 0.565 0.688 0.491- 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) 0.849143270 0.307523280 0.063013760 0.849740400 0.385209890 0.444721210 0.099179960 0.307357680 0.192879440 0.099447270 0.383513750 0.317910990 0.857449300 0.541050900 0.437414510 0.104266040 0.538201480 0.307844980 0.850943860 0.458844210 0.065530640 0.845379640 0.229666760 0.442178560 0.100470960 0.458948420 0.194019010 0.095246590 0.228915830 0.313928770 0.343097390 0.661124270 0.517157180 0.849421150 0.307918830 0.564892780 0.849993530 0.384110290 0.939058410 0.099514770 0.308991280 0.694121270 0.100227020 0.387551210 0.812169590 0.850165120 0.537560980 0.949039410 0.102717510 0.542564570 0.826265680 0.851056420 0.463958340 0.562506580 0.845397250 0.228912760 0.942613500 0.100213900 0.466773450 0.692862530 0.095614360 0.230003220 0.814919020 0.349028230 0.307522210 0.062932190 0.349185580 0.386276370 0.444949300 0.598952500 0.307655490 0.192861300 0.599584500 0.383817630 0.318307670 0.357299860 0.541564010 0.432797320 0.608620720 0.538785630 0.308221210 0.351602220 0.458386170 0.067810230 0.345300040 0.229686110 0.441983600 0.602648110 0.459373430 0.194471650 0.595375220 0.229198160 0.313991060 0.348929030 0.308342430 0.564226370 0.349858040 0.384186260 0.939713660 0.598895030 0.308268320 0.693578390 0.599507630 0.386270050 0.812402180 0.350146380 0.536383730 0.952403170 0.597964560 0.539444640 0.824619130 0.349772440 0.465280490 0.562516560 0.345546540 0.228894090 0.942751060 0.600065820 0.464543670 0.691760800 0.595369150 0.229587380 0.814696730 0.597206810 0.659699300 0.744830520 0.368030280 0.595895300 0.515382210 0.111323850 0.589743150 0.210433390 0.334577180 0.178247450 0.540734750 0.084231170 0.177172650 0.216046400 0.364662560 0.588749320 0.047110710 0.141148580 0.602132630 0.770234200 0.334331330 0.177304750 0.041009440 0.084524050 0.179254730 0.714261170 0.862531920 0.591961050 0.533553190 0.614912460 0.590892360 0.212303350 0.834294800 0.178268540 0.541005080 0.584531670 0.177526900 0.215912000 0.860909500 0.589843920 0.044470220 0.597681710 0.595249340 0.745273130 0.834439060 0.177318250 0.040861990 0.584486520 0.178669710 0.714570790 0.011497640 0.593243360 0.150157440 0.933425890 0.175121970 0.601291970 0.183128420 0.173722070 0.155791190 0.263690250 0.593957970 0.105589450 0.059165660 0.621088060 0.715957770 0.933359050 0.173837920 0.101085010 0.183940450 0.175650250 0.654337000 0.940012140 0.622279280 0.518714880 0.513608370 0.594173870 0.152868140 0.433666090 0.174776290 0.600917720 0.683458960 0.174064150 0.155683990 0.761520740 0.594326890 0.104874440 0.433270280 0.173911950 0.101245270 0.683736650 0.175307990 0.654419650 0.433994580 0.754096860 0.659006440 0.446205900 0.688002580 0.647001430 0.791872360 0.679016870 0.716315450 0.298322960 0.680139230 0.378788100 0.546938750 0.680343380 0.879313430 0.138759440 0.667296050 0.567213590 0.431628540 0.792005000 0.663045380 0.564678820 0.687975350 0.490599630 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) 0.84914327 0.30752328 0.06301376 0.84974040 0.38520989 0.44472121 0.09917996 0.30735768 0.19287944 0.09944727 0.38351375 0.31791099 0.85744930 0.54105090 0.43741451 0.10426604 0.53820148 0.30784498 0.85094386 0.45884421 0.06553064 0.84537964 0.22966676 0.44217856 0.10047096 0.45894842 0.19401901 0.09524659 0.22891583 0.31392877 0.34309739 0.66112427 0.51715718 0.84942115 0.30791883 0.56489278 0.84999353 0.38411029 0.93905841 0.09951477 0.30899128 0.69412127 0.10022702 0.38755121 0.81216959 0.85016512 0.53756098 0.94903941 0.10271751 0.54256457 0.82626568 0.85105642 0.46395834 0.56250658 0.84539725 0.22891276 0.94261350 0.10021390 0.46677345 0.69286253 0.09561436 0.23000322 0.81491902 0.34902823 0.30752221 0.06293219 0.34918558 0.38627637 0.44494930 0.59895250 0.30765549 0.19286130 0.59958450 0.38381763 0.31830767 0.35729986 0.54156401 0.43279732 0.60862072 0.53878563 0.30822121 0.35160222 0.45838617 0.06781023 0.34530004 0.22968611 0.44198360 0.60264811 0.45937343 0.19447165 0.59537522 0.22919816 0.31399106 0.34892903 0.30834243 0.56422637 0.34985804 0.38418626 0.93971366 0.59889503 0.30826832 0.69357839 0.59950763 0.38627005 0.81240218 0.35014638 0.53638373 0.95240317 0.59796456 0.53944464 0.82461913 0.34977244 0.46528049 0.56251656 0.34554654 0.22889409 0.94275106 0.60006582 0.46454367 0.69176080 0.59536915 0.22958738 0.81469673 0.59720681 0.65969930 0.74483052 0.36803028 0.59589530 0.51538221 0.11132385 0.58974315 0.21043339 0.33457718 0.17824745 0.54073475 0.08423117 0.17717265 0.21604640 0.36466256 0.58874932 0.04711071 0.14114858 0.60213263 0.77023420 0.33433133 0.17730475 0.04100944 0.08452405 0.17925473 0.71426117 0.86253192 0.59196105 0.53355319 0.61491246 0.59089236 0.21230335 0.83429480 0.17826854 0.54100508 0.58453167 0.17752690 0.21591200 0.86090950 0.58984392 0.04447022 0.59768171 0.59524934 0.74527313 0.83443906 0.17731825 0.04086199 0.58448652 0.17866971 0.71457079 0.01149764 0.59324336 0.15015744 0.93342589 0.17512197 0.60129197 0.18312842 0.17372207 0.15579119 0.26369025 0.59395797 0.10558945 0.05916566 0.62108806 0.71595777 0.93335905 0.17383792 0.10108501 0.18394045 0.17565025 0.65433700 0.94001214 0.62227928 0.51871488 0.51360837 0.59417387 0.15286814 0.43366609 0.17477629 0.60091772 0.68345896 0.17406415 0.15568399 0.76152074 0.59432689 0.10487444 0.43327028 0.17391195 0.10124527 0.68373665 0.17530799 0.65441965 0.43399458 0.75409686 0.65900644 0.44620590 0.68800258 0.64700143 0.79187236 0.67901687 0.71631545 0.29832296 0.68013923 0.37878810 0.54693875 0.68034338 0.87931343 0.13875944 0.66729605 0.56721359 0.43162854 0.79200500 0.66304538 0.56467882 0.68797535 0.49059963 position of ions in cartesian coordinates (Angst): 6.50706979 7.78839609 0.68289650 6.51164566 9.75590272 4.81955938 0.76002595 7.78420208 2.09028464 0.76207437 9.71294594 3.44528406 6.57071973 13.70276330 4.74037477 0.79900109 13.63059832 3.33619609 6.52086789 11.62078023 0.71017258 6.47822872 5.81658630 4.79200402 0.76991901 11.62341947 2.10263446 0.72988414 5.79756809 3.40212770 2.62918961 16.74376549 5.60456682 6.50919921 7.79841387 6.12188993 6.51358542 9.72805403 10.17682014 0.76259163 7.82557496 7.52237267 0.76804968 9.81519945 8.80169301 6.51490033 13.61437689 10.28498684 0.78713455 13.74109881 8.95445600 6.52173045 11.75030171 6.09603006 6.47836367 5.79749034 10.21534758 0.76794914 11.82159775 7.50873138 0.73270240 5.82510755 8.83148930 2.67463823 7.78836899 0.68201251 2.67584402 9.78291260 4.82203125 4.58983290 7.79174447 2.09008805 4.59467598 9.72064206 3.44958298 2.73802456 13.71575843 4.69033708 4.66392144 13.64539262 3.34027339 2.69436297 11.60917982 0.73487709 2.64606874 5.81707636 4.78989119 4.61815273 11.63418336 2.10753983 4.56241985 5.80471844 3.40280275 2.67387805 7.80914205 6.11466787 2.68099715 9.72997806 10.18392126 4.58939250 7.80726513 7.51648934 4.59408692 9.78275254 8.80421365 2.68320672 13.58456162 10.32144078 4.58226222 13.66208284 8.93661191 2.68034118 11.78378675 6.09613822 2.64795769 5.79701750 10.21683835 4.59836439 11.76512590 7.49679165 4.56237333 5.81457590 8.82908028 4.57645551 16.70767641 8.07192200 2.82025284 15.09176355 5.58533101 0.85308579 14.93595297 2.28052136 2.56389839 4.51433057 5.86008308 0.64547188 4.48710997 2.34135101 2.79444566 14.91078303 0.51055101 1.08163568 15.24973141 8.34722829 2.56201441 4.49045556 0.44442996 0.64771625 4.53984114 7.74063401 6.60966836 14.99212394 5.78225464 4.71213567 14.96505809 2.30078660 6.39328448 4.51486470 5.86301271 4.47932464 4.49608177 2.33989448 6.59723559 14.93850509 0.48193534 4.58009471 15.07540383 8.07671868 6.39438996 4.49079746 0.44283201 4.47897865 4.52502481 7.74398944 0.08810757 15.02459998 1.62729522 7.15293594 4.43517404 6.51635741 1.40333140 4.39971989 1.68834963 2.02068475 15.04269834 1.14430032 0.45339237 15.72980043 7.75902050 7.15242374 4.40265393 1.09548454 1.40955406 4.44855336 7.09122020 7.20340703 15.75996950 5.62144802 3.93583230 15.04816627 1.65667178 3.32322661 4.42641928 6.51230157 5.23741436 4.40838348 1.68718788 5.83560958 15.05204168 1.13655157 3.32019348 4.40452883 1.09722131 5.23954232 4.43988522 7.09211590 3.32574387 19.09840790 7.14182413 3.41932043 17.42449094 7.01172272 6.06819708 17.19691705 7.76289677 2.28607867 17.22534217 4.10502512 4.19124634 17.23051251 9.52934826 1.06332746 16.90007322 6.14704115 3.30761266 20.05847703 7.18559517 4.32719027 17.42380131 5.31675575 -------------------------------------------------------------------------------------------------------- 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 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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 2356 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101100E+04 (-0.1160200E+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 = 23571.46356832 -Hartree energ DENC = -37749.37575373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04331118 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01716436 eigenvalues EBANDS = -531.13591525 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.09972776 eV energy without entropy = 2101.08256340 energy(sigma->0) = 2101.09400631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2238970E+04 (-0.2146283E+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 = 23571.46356832 -Hartree energ DENC = -37749.37575373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04331118 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02226011 eigenvalues EBANDS = -2770.11141894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.87068018 eV energy without entropy = -137.89294029 energy(sigma->0) = -137.87810021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3261338E+03 (-0.3211902E+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 = 23571.46356832 -Hartree energ DENC = -37749.37575373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04331118 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02943349 eigenvalues EBANDS = -3096.19352076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.00447559 eV energy without entropy = -463.97504211 energy(sigma->0) = -463.99466443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1329511E+02 (-0.1324766E+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 = 23571.46356832 -Hartree energ DENC = -37749.37575373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04331118 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02931128 eigenvalues EBANDS = -3109.48875625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.29958889 eV energy without entropy = -477.27027760 energy(sigma->0) = -477.28981846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4539365E+00 (-0.4536976E+00) number of electron 325.9999935 magnetization augmentation part 12.2224910 magnetization Broyden mixing: rms(total) = 0.42771E+01 rms(broyden)= 0.42737E+01 rms(prec ) = 0.44729E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -37749.37575373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.04331118 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02935780 eigenvalues EBANDS = -3109.94264628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.75352543 eV energy without entropy = -477.72416763 energy(sigma->0) = -477.74373950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2910782E+02 (-0.1476288E+02) number of electron 325.9999917 magnetization augmentation part 9.3645545 magnetization Broyden mixing: rms(total) = 0.27106E+01 rms(broyden)= 0.27084E+01 rms(prec ) = 0.27668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38158.09305102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48551028 PAW double counting = 19874.27177442 -19205.36648985 entropy T*S EENTRO = 0.02973104 eigenvalues EBANDS = -2692.31862741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.64571002 eV energy without entropy = -448.67544106 energy(sigma->0) = -448.65562036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2756477E+01 (-0.2624047E+01) number of electron 325.9999925 magnetization augmentation part 8.8525313 magnetization Broyden mixing: rms(total) = 0.12581E+01 rms(broyden)= 0.12578E+01 rms(prec ) = 0.12860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0906 1.0906 1.0906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38200.93682269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.26142086 PAW double counting = 26738.78835840 -26069.75579326 entropy T*S EENTRO = -0.02240747 eigenvalues EBANDS = -2650.56943091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88923254 eV energy without entropy = -445.86682507 energy(sigma->0) = -445.88176339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.9902175E-01 (-0.7487012E+00) number of electron 325.9999949 magnetization augmentation part 9.4550870 magnetization Broyden mixing: rms(total) = 0.91107E+00 rms(broyden)= 0.90764E+00 rms(prec ) = 0.10137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 1.6434 0.8019 0.8019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38205.27890358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.84544058 PAW double counting = 30684.64708847 -30014.82811315 entropy T*S EENTRO = -0.02006108 eigenvalues EBANDS = -2648.50110456 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79021079 eV energy without entropy = -445.77014972 energy(sigma->0) = -445.78352377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) :-0.1278196E+01 (-0.2149512E+01) number of electron 325.9999918 magnetization augmentation part 9.0659700 magnetization Broyden mixing: rms(total) = 0.69381E+00 rms(broyden)= 0.68875E+00 rms(prec ) = 0.75436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0762 2.1092 0.8783 0.8783 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38237.94444036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.15304606 PAW double counting = 32817.12900065 -32147.84249462 entropy T*S EENTRO = 0.02031307 eigenvalues EBANDS = -2619.92927454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.06840722 eV energy without entropy = -447.08872029 energy(sigma->0) = -447.07517824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6057556E+00 (-0.1464626E+00) number of electron 325.9999916 magnetization augmentation part 8.9880220 magnetization Broyden mixing: rms(total) = 0.60128E+00 rms(broyden)= 0.60088E+00 rms(prec ) = 0.66801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0651 2.2486 0.9899 0.9899 0.5485 0.5485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38258.68990401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04107790 PAW double counting = 34386.24283936 -33717.03788391 entropy T*S EENTRO = 0.00339574 eigenvalues EBANDS = -2600.36761923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.46265163 eV energy without entropy = -446.46604737 energy(sigma->0) = -446.46378354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.5942829E+00 (-0.5513508E-01) number of electron 325.9999919 magnetization augmentation part 9.0394018 magnetization Broyden mixing: rms(total) = 0.45435E+00 rms(broyden)= 0.45426E+00 rms(prec ) = 0.51816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 2.3545 1.1230 1.1230 0.6752 0.6752 0.4530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38260.29485874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18582514 PAW double counting = 34544.15713435 -33874.69405751 entropy T*S EENTRO = 0.00379984 eigenvalues EBANDS = -2598.57165430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86836870 eV energy without entropy = -445.87216854 energy(sigma->0) = -445.86963531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.4968680E+00 (-0.1324467E+00) number of electron 325.9999926 magnetization augmentation part 9.1749738 magnetization Broyden mixing: rms(total) = 0.99615E-01 rms(broyden)= 0.96603E-01 rms(prec ) = 0.10642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 2.4778 1.1324 1.1324 0.7013 0.7013 0.6133 0.6133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38262.31491951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18786138 PAW double counting = 34489.02457151 -33819.37503352 entropy T*S EENTRO = -0.02422381 eigenvalues EBANDS = -2596.21519932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37150074 eV energy without entropy = -445.34727693 energy(sigma->0) = -445.36342613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2660257E-01 (-0.1863404E-01) number of electron 325.9999926 magnetization augmentation part 9.1893358 magnetization Broyden mixing: rms(total) = 0.82015E-01 rms(broyden)= 0.81867E-01 rms(prec ) = 0.89351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 2.4836 1.1289 1.1289 0.6974 0.6974 0.6375 0.6375 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38265.72353071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46379522 PAW double counting = 34606.93233526 -33937.29956344 entropy T*S EENTRO = -0.02577991 eigenvalues EBANDS = -2593.09080225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39810331 eV energy without entropy = -445.37232339 energy(sigma->0) = -445.38951000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1985463E-05 (-0.1094410E-02) number of electron 325.9999927 magnetization augmentation part 9.1986052 magnetization Broyden mixing: rms(total) = 0.64714E-01 rms(broyden)= 0.64436E-01 rms(prec ) = 0.67340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0595 2.4792 1.3838 0.9703 0.9703 0.9631 0.9631 0.6576 0.6576 0.4907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38266.56809558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50350087 PAW double counting = 34622.67712046 -33953.04528810 entropy T*S EENTRO = -0.03798882 eigenvalues EBANDS = -2592.27279664 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39810529 eV energy without entropy = -445.36011647 energy(sigma->0) = -445.38544235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1609121E-01 (-0.2728383E-02) number of electron 325.9999924 magnetization augmentation part 9.1468065 magnetization Broyden mixing: rms(total) = 0.11456E+00 rms(broyden)= 0.11413E+00 rms(prec ) = 0.13238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1724 2.6321 2.6321 1.1075 0.9850 0.9850 0.8484 0.8484 0.6138 0.6138 0.4580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38268.98774028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69021086 PAW double counting = 34646.30442168 -33976.69826375 entropy T*S EENTRO = -0.01875285 eigenvalues EBANDS = -2590.04951469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41419650 eV energy without entropy = -445.39544364 energy(sigma->0) = -445.40794555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1330630E-01 (-0.1331284E-02) number of electron 325.9999928 magnetization augmentation part 9.1896829 magnetization Broyden mixing: rms(total) = 0.23462E-01 rms(broyden)= 0.21009E-01 rms(prec ) = 0.23980E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 2.6587 2.3164 1.0309 1.0309 0.9101 0.9101 0.8258 0.8258 0.5918 0.5918 0.4562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38270.64293731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73388775 PAW double counting = 34595.32471672 -33925.67992453 entropy T*S EENTRO = -0.04057215 eigenvalues EBANDS = -2588.44150320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40089019 eV energy without entropy = -445.36031804 energy(sigma->0) = -445.38736614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.2196589E-02 (-0.5447997E-03) number of electron 325.9999927 magnetization augmentation part 9.1954031 magnetization Broyden mixing: rms(total) = 0.20433E-01 rms(broyden)= 0.20347E-01 rms(prec ) = 0.23789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0744 2.6913 2.3830 0.9952 0.9952 1.0298 1.0298 0.7471 0.7471 0.5904 0.5904 0.6362 0.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38270.93637225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75604396 PAW double counting = 34612.01217204 -33942.36960811 entropy T*S EENTRO = -0.04069003 eigenvalues EBANDS = -2588.17007493 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40308678 eV energy without entropy = -445.36239676 energy(sigma->0) = -445.38952344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.8737153E-03 (-0.6279495E-04) number of electron 325.9999927 magnetization augmentation part 9.1908587 magnetization Broyden mixing: rms(total) = 0.14905E-01 rms(broyden)= 0.14904E-01 rms(prec ) = 0.17729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 2.7128 2.3310 1.2817 1.2817 1.0396 1.0396 0.8049 0.8049 0.8472 0.8472 0.6089 0.6089 0.4567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.31435894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77703099 PAW double counting = 34611.17745879 -33941.54167983 entropy T*S EENTRO = -0.03964031 eigenvalues EBANDS = -2587.80821371 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40396050 eV energy without entropy = -445.36432019 energy(sigma->0) = -445.39074706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2293896E-02 (-0.4478225E-04) number of electron 325.9999927 magnetization augmentation part 9.1843067 magnetization Broyden mixing: rms(total) = 0.80431E-02 rms(broyden)= 0.77932E-02 rms(prec ) = 0.94584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 3.1978 2.6405 1.5371 1.5371 1.0648 1.0648 0.8033 0.8033 0.8797 0.8166 0.8166 0.6132 0.6132 0.4559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.51300147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78883177 PAW double counting = 34602.68444853 -33933.05321970 entropy T*S EENTRO = -0.03506257 eigenvalues EBANDS = -2587.62369349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40625439 eV energy without entropy = -445.37119182 energy(sigma->0) = -445.39456687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2097546E-02 (-0.5111693E-04) number of electron 325.9999927 magnetization augmentation part 9.1903602 magnetization Broyden mixing: rms(total) = 0.11383E-01 rms(broyden)= 0.11303E-01 rms(prec ) = 0.13095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 3.3610 2.5616 2.0058 1.3221 1.0596 1.0596 0.7873 0.7873 0.9825 0.8323 0.8323 0.6141 0.6141 0.4558 0.6486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.57729720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78805731 PAW double counting = 34594.44527593 -33924.81574403 entropy T*S EENTRO = -0.03897662 eigenvalues EBANDS = -2587.55510985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40835194 eV energy without entropy = -445.36937532 energy(sigma->0) = -445.39535973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6674088E-03 (-0.1975170E-04) number of electron 325.9999927 magnetization augmentation part 9.1830586 magnetization Broyden mixing: rms(total) = 0.12166E-01 rms(broyden)= 0.12022E-01 rms(prec ) = 0.13692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 3.7270 2.4966 2.1992 1.3261 1.3261 0.9477 0.9477 0.8074 0.8074 0.9573 0.9573 0.6116 0.6116 0.7238 0.7238 0.4556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.59216172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79949929 PAW double counting = 34603.01298357 -33933.38862462 entropy T*S EENTRO = -0.03406852 eigenvalues EBANDS = -2587.55208988 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40901935 eV energy without entropy = -445.37495083 energy(sigma->0) = -445.39766317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.6371320E-03 (-0.1763066E-04) number of electron 325.9999927 magnetization augmentation part 9.1841694 magnetization Broyden mixing: rms(total) = 0.66278E-02 rms(broyden)= 0.66246E-02 rms(prec ) = 0.74234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 3.9029 2.4293 2.4293 1.4954 1.4954 1.0218 1.0218 0.7948 0.7948 0.9245 0.9245 0.7795 0.7795 0.6143 0.6143 0.4556 0.5773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.66642000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80651094 PAW double counting = 34609.57288832 -33939.95013575 entropy T*S EENTRO = -0.03551049 eigenvalues EBANDS = -2587.48243203 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40965648 eV energy without entropy = -445.37414599 energy(sigma->0) = -445.39781965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.4421754E-03 (-0.1326030E-04) number of electron 325.9999927 magnetization augmentation part 9.1870403 magnetization Broyden mixing: rms(total) = 0.43412E-02 rms(broyden)= 0.42497E-02 rms(prec ) = 0.48849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 4.6402 3.1409 2.4774 1.5326 1.5326 1.0014 1.0014 1.0471 1.0471 0.8020 0.8020 0.7629 0.7629 0.6139 0.6139 0.4556 0.7092 0.7092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.56318955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80359771 PAW double counting = 34611.57585257 -33941.95127408 entropy T*S EENTRO = -0.03748474 eigenvalues EBANDS = -2587.58304310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41009866 eV energy without entropy = -445.37261392 energy(sigma->0) = -445.39760374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2752301E-03 (-0.1100257E-04) number of electron 325.9999927 magnetization augmentation part 9.1885070 magnetization Broyden mixing: rms(total) = 0.58319E-02 rms(broyden)= 0.58233E-02 rms(prec ) = 0.66421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 5.7031 3.0122 2.5867 1.4470 1.4470 1.0344 1.0344 1.0877 1.0877 0.7951 0.7951 0.9151 0.8311 0.8311 0.6132 0.6132 0.4556 0.6620 0.6620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.35836571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79441957 PAW double counting = 34607.66344778 -33938.03614727 entropy T*S EENTRO = -0.03776494 eigenvalues EBANDS = -2587.78140583 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41037389 eV energy without entropy = -445.37260894 energy(sigma->0) = -445.39778557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.5432749E-04 (-0.2268421E-05) number of electron 325.9999927 magnetization augmentation part 9.1880583 magnetization Broyden mixing: rms(total) = 0.35221E-02 rms(broyden)= 0.35189E-02 rms(prec ) = 0.40466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 6.0909 3.0334 2.5988 1.5990 1.5990 1.1349 1.1349 1.0793 1.0793 0.7951 0.7951 0.9323 0.9323 0.7925 0.7925 0.6128 0.6128 0.4556 0.7029 0.7029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.28566599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79364314 PAW double counting = 34606.67916111 -33937.05104279 entropy T*S EENTRO = -0.03728374 eigenvalues EBANDS = -2587.85468248 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41042821 eV energy without entropy = -445.37314447 energy(sigma->0) = -445.39800030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3380343E-04 (-0.1358473E-05) number of electron 325.9999927 magnetization augmentation part 9.1871594 magnetization Broyden mixing: rms(total) = 0.78144E-03 rms(broyden)= 0.71996E-03 rms(prec ) = 0.79331E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 6.9067 2.5241 2.5241 2.4765 1.6987 1.1264 1.1264 1.2010 1.2010 0.7958 0.7958 0.9639 0.9639 0.4556 0.6127 0.6127 0.8189 0.8189 0.8158 0.6711 0.6711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.22560505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79336787 PAW double counting = 34606.17909717 -33936.55034789 entropy T*S EENTRO = -0.03663283 eigenvalues EBANDS = -2587.91578382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41046202 eV energy without entropy = -445.37382919 energy(sigma->0) = -445.39825108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2901442E-04 (-0.5895784E-06) number of electron 325.9999927 magnetization augmentation part 9.1872248 magnetization Broyden mixing: rms(total) = 0.70682E-03 rms(broyden)= 0.70632E-03 rms(prec ) = 0.84442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 7.2621 2.8346 2.8346 2.4315 1.2958 1.2958 1.1212 1.1212 1.2523 0.9886 0.9886 0.7962 0.7962 1.0189 1.0189 0.4556 0.6126 0.6126 0.7777 0.7777 0.6864 0.6864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.17923165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79294868 PAW double counting = 34605.16163747 -33935.53234669 entropy T*S EENTRO = -0.03670530 eigenvalues EBANDS = -2587.96223607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41049103 eV energy without entropy = -445.37378573 energy(sigma->0) = -445.39825593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2261209E-04 (-0.2723232E-06) number of electron 325.9999927 magnetization augmentation part 9.1871606 magnetization Broyden mixing: rms(total) = 0.41018E-03 rms(broyden)= 0.40825E-03 rms(prec ) = 0.48110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4485 7.3396 2.7171 2.7171 2.5433 1.6770 1.6770 1.1296 1.1296 1.0685 1.0685 1.1597 1.1597 0.7959 0.7959 0.4556 0.6127 0.6127 0.8169 0.8169 0.8292 0.8292 0.6821 0.6821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.11446240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79196557 PAW double counting = 34604.84643906 -33935.21681154 entropy T*S EENTRO = -0.03662537 eigenvalues EBANDS = -2588.02646149 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41051364 eV energy without entropy = -445.37388827 energy(sigma->0) = -445.39830519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1122117E-04 (-0.1147889E-06) number of electron 325.9999927 magnetization augmentation part 9.1870196 magnetization Broyden mixing: rms(total) = 0.15483E-03 rms(broyden)= 0.14956E-03 rms(prec ) = 0.17253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 7.4699 3.0933 3.0933 2.4791 1.9606 1.9606 1.1102 1.1102 1.2335 1.2335 1.0343 1.0343 0.7960 0.7960 0.9811 0.9811 0.4556 0.6127 0.6127 0.7803 0.7803 0.8030 0.6841 0.6841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.08276845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79192893 PAW double counting = 34604.98207942 -33935.35280865 entropy T*S EENTRO = -0.03655939 eigenvalues EBANDS = -2588.05783925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41052487 eV energy without entropy = -445.37396548 energy(sigma->0) = -445.39833840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.9970139E-05 (-0.7869843E-07) number of electron 325.9999927 magnetization augmentation part 9.1870196 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.46356832 -Hartree energ DENC = -38271.04860947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79196218 PAW double counting = 34605.17482815 -33935.54569943 entropy T*S EENTRO = -0.03651720 eigenvalues EBANDS = -2588.09194160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41053484 eV energy without entropy = -445.37401763 energy(sigma->0) = -445.39836243 -------------------------------------------------------------------------------------------------------- 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 -89.7332 2 -89.7531 3 -89.7300 4 -89.7250 5 -89.8854 6 -89.8714 7 -89.5826 8 -90.0739 9 -89.5883 10 -90.0667 11 -90.5077 12 -89.6959 13 -89.7333 14 -89.7125 15 -89.7973 16 -89.8216 17 -89.8061 18 -89.7120 19 -90.0645 20 -89.7363 21 -90.0763 22 -89.7258 23 -89.7800 24 -89.7341 25 -89.7290 26 -89.9301 27 -89.8555 28 -89.5550 29 -90.0811 30 -89.5806 31 -90.0668 32 -89.7097 33 -89.7350 34 -89.7056 35 -89.7839 36 -89.7695 37 -89.9748 38 -89.7340 39 -90.0605 40 -89.7473 41 -90.0732 42 -90.6092 43 -76.3465 44 -76.6275 45 -76.8636 46 -76.8601 47 -76.5796 48 -76.3495 49 -76.8588 50 -76.8644 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3.33620 0.071656 0.020584 -0.022605 6.52087 11.62078 0.71017 0.021013 0.013615 -0.035981 6.47823 5.81659 4.79200 0.001420 -0.003831 -0.001981 0.76992 11.62342 2.10263 -0.003262 -0.029818 -0.015457 0.72988 5.79757 3.40213 0.003780 0.001602 0.002415 2.62919 16.74377 5.60457 0.217679 0.158417 -0.005934 6.50920 7.79841 6.12189 0.004663 0.001411 0.004846 6.51359 9.72805 10.17682 0.012578 0.009628 -0.012274 0.76259 7.82557 7.52237 0.004110 0.002646 -0.004656 0.76805 9.81520 8.80169 -0.006974 -0.006686 -0.009058 6.51490 13.61438 10.28499 0.013078 0.029651 0.028784 0.78713 13.74110 8.95446 0.070613 0.018589 -0.039132 6.52173 11.75030 6.09603 -0.010318 -0.001727 -0.005439 6.47836 5.79749 10.21535 0.003260 -0.000885 0.000047 0.76795 11.82160 7.50873 -0.010594 -0.030716 0.035358 0.73270 5.82511 8.83149 0.003049 0.009504 -0.003820 2.67464 7.78837 0.68201 0.002427 -0.009595 0.004396 2.67584 9.78291 4.82203 0.013501 -0.035433 -0.028776 4.58983 7.79174 2.09009 0.002112 0.018602 0.019143 4.59468 9.72064 3.44958 0.011251 0.012658 0.012208 2.73802 13.71576 4.69034 0.013959 0.090413 0.091166 4.66392 13.64539 3.34027 -0.024068 0.042082 0.003094 2.69436 11.60918 0.73488 0.021567 -0.024308 0.025121 2.64607 5.81708 4.78989 -0.000715 0.016561 0.000111 4.61815 11.63418 2.10754 0.031058 -0.022591 -0.012184 4.56242 5.80472 3.40280 -0.001079 0.002088 -0.000863 2.67388 7.80914 6.11467 0.001966 -0.000715 0.002423 2.68100 9.72998 10.18392 -0.005342 -0.004902 -0.017289 4.58939 7.80727 7.51649 -0.001078 0.003715 -0.007199 4.59409 9.78275 8.80421 0.012510 -0.001483 0.008802 2.68321 13.58456 10.32144 0.059736 0.022651 0.050558 4.58226 13.66208 8.93661 0.038699 0.122924 -0.074635 2.68034 11.78379 6.09614 0.000259 0.021514 -0.002344 2.64796 5.79702 10.21684 -0.001336 -0.009016 -0.001590 4.59836 11.76513 7.49679 0.004675 -0.000251 0.031083 4.56237 5.81458 8.82908 -0.001733 -0.002193 0.002531 4.57646 16.70768 8.07192 -0.097327 0.123255 0.035330 2.82025 15.09176 5.58533 -0.005243 0.193651 -0.110947 0.85309 14.93595 2.28052 -0.011359 -0.024578 0.020780 2.56390 4.51433 5.86008 -0.003583 0.022666 0.006055 0.64547 4.48711 2.34135 0.001553 0.008870 0.001758 2.79445 14.91078 0.51055 0.020130 -0.018011 0.028551 1.08164 15.24973 8.34723 -0.393879 -0.029594 -0.291414 2.56201 4.49046 0.44443 -0.000458 0.001644 0.001658 0.64772 4.53984 7.74063 0.000204 0.010775 0.001830 6.60967 14.99212 5.78225 0.135356 0.055721 -0.009398 4.71214 14.96506 2.30079 0.022068 -0.045601 0.008114 6.39328 4.51486 5.86301 0.001109 0.002038 0.001405 4.47932 4.49608 2.33989 0.000994 0.004347 0.002311 6.59724 14.93851 0.48194 0.003156 0.005353 -0.011211 4.58009 15.07540 8.07672 -0.000698 0.039459 0.054576 6.39439 4.49080 0.44283 0.000977 0.002818 -0.001593 4.47898 4.52502 7.74399 0.000730 0.000213 0.000578 0.08811 15.02460 1.62730 -0.031260 0.021388 -0.023291 7.15294 4.43517 6.51636 0.002682 -0.005961 0.001542 1.40333 4.39972 1.68835 0.002417 -0.003193 0.001357 2.02068 15.04270 1.14430 -0.017674 0.018189 0.017861 0.45339 15.72980 7.75902 0.285953 -0.110566 0.219126 7.15242 4.40265 1.09548 0.001621 -0.005551 0.000630 1.40955 4.44855 7.09122 0.002360 0.001450 0.001174 7.20341 15.75997 5.62145 -0.096639 -0.018810 -0.019032 3.93583 15.04817 1.65667 0.003335 0.019360 -0.012405 3.32323 4.42642 6.51230 0.004675 0.005173 0.000780 5.23741 4.40838 1.68719 0.001091 -0.006268 -0.000685 5.83561 15.05204 1.13655 -0.019137 0.011678 0.015469 3.32019 4.40453 1.09722 0.001953 -0.005760 0.000888 5.23954 4.43989 7.09212 0.004523 -0.006551 -0.000685 3.32574 19.09841 7.14182 -0.008135 -0.237833 0.006229 3.41932 17.42449 7.01172 -0.190036 -0.104530 0.365679 6.06820 17.19692 7.76290 -0.175931 -0.066318 0.022042 2.28608 17.22534 4.10503 -0.099057 -0.020694 -0.023208 4.19125 17.23051 9.52935 0.076801 -0.082478 0.054621 1.06333 16.90007 6.14704 -0.007025 -0.117626 -0.084877 3.30761 20.05848 7.18560 -0.029401 0.416742 0.038468 4.32719 17.42380 5.31676 0.025712 -0.544586 -0.437620 ----------------------------------------------------------------------------------- total drift: 0.034970 0.053851 0.045869 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4105348356 eV energy without entropy= -445.3740176317 energy(sigma->0) = -445.39836243 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.927 0.061 1.711 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.922 0.163 1.790 6 0.710 0.925 0.153 1.788 7 0.726 0.938 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.059 1.725 10 0.706 0.916 0.148 1.771 11 0.597 0.895 0.465 1.957 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.922 0.057 1.704 15 0.724 0.917 0.059 1.701 16 0.711 0.927 0.152 1.790 17 0.706 0.924 0.166 1.796 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.727 0.912 0.054 1.693 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.707 23 0.723 0.923 0.060 1.707 24 0.724 0.924 0.057 1.705 25 0.723 0.931 0.062 1.716 26 0.704 0.917 0.170 1.791 27 0.711 0.923 0.152 1.787 28 0.726 0.944 0.060 1.730 29 0.706 0.914 0.148 1.768 30 0.726 0.939 0.059 1.724 31 0.706 0.916 0.148 1.771 32 0.725 0.923 0.057 1.705 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 1.706 36 0.711 0.934 0.154 1.798 37 0.704 0.916 0.165 1.785 38 0.725 0.918 0.055 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.056 1.699 41 0.706 0.915 0.148 1.770 42 0.627 0.949 0.481 2.057 43 1.237 2.963 0.005 4.205 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.193 48 1.248 2.931 0.010 4.189 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.938 0.010 4.193 52 1.248 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.236 2.970 0.005 4.211 57 1.247 2.932 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 0.143 63 0.145 0.005 0.000 0.151 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.007 0.001 0.145 74 1.033 2.006 0.008 3.047 75 1.474 3.748 0.006 5.227 76 1.474 3.751 0.006 5.231 77 1.475 3.747 0.006 5.227 78 1.471 3.752 0.004 5.227 79 1.471 3.751 0.007 5.229 80 1.491 3.652 0.004 5.147 -------------------------------------------------- tot 61.83 110.29 4.99 177.11 total amount of memory used by VASP MPI-rank0 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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): 786.037 User time (sec): 784.205 System time (sec): 1.832 Elapsed time (sec): 786.062 Maximum memory used (kb): 1578732. Average memory used (kb): N/A Minor page faults: 173363 Major page faults: 0 Voluntary context switches: 8389