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 00:31:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36 7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.336 0.656 0.525- 76 1.60 78 1.62 43 1.62 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.354 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.598 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.356 0.592 0.520- 11 1.62 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.119 0.598 0.749- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.523- 66 0.98 5 1.66 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.593 0.594 0.744- 42 1.62 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.020 0.622 0.739- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.513 0.593 0.153- 52 1.01 68 0.433 0.175 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.451 0.724 0.643- 74 1.04 74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69 75 0.800 0.674 0.720- 42 1.61 76 0.379 0.680 0.393- 11 1.60 77 0.560 0.680 0.879- 42 1.60 78 0.129 0.668 0.542- 11 1.62 79 0.445 0.792 0.650- 80 1.63 80 0.576 0.785 0.533- 79 1.63 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) 0.848350350 0.307068810 0.063310410 0.848357410 0.385180790 0.444840550 0.098217980 0.306959960 0.193150210 0.098067160 0.383111710 0.318188240 0.854664790 0.540767490 0.435749160 0.103041680 0.537159430 0.308046550 0.850584020 0.458421960 0.064755400 0.844878190 0.229170320 0.442093820 0.099441330 0.458177120 0.193115260 0.094793940 0.228468200 0.314168440 0.335771930 0.656162750 0.525495340 0.848695250 0.307610610 0.564521890 0.849423430 0.383508100 0.938953330 0.098752130 0.307954000 0.693446080 0.099270680 0.385965230 0.812215880 0.851277870 0.537241450 0.949255990 0.101048700 0.541129230 0.824020460 0.849953960 0.463923510 0.562982060 0.844931380 0.228445190 0.942627300 0.098764180 0.464796780 0.693401200 0.095012010 0.229263250 0.814920190 0.348230930 0.306929660 0.063325680 0.348653030 0.384934290 0.444185070 0.598285890 0.307030270 0.193089800 0.598994090 0.383308030 0.317732670 0.354428390 0.538758270 0.432865810 0.605918790 0.537580140 0.308208550 0.349862290 0.457895700 0.066726220 0.344914010 0.229071790 0.441987870 0.601367040 0.458539600 0.192775640 0.594897040 0.228514410 0.314122370 0.348549020 0.307461830 0.564326810 0.348868510 0.383419840 0.939365990 0.598548650 0.307621000 0.693286530 0.599106910 0.385358310 0.812670370 0.349440040 0.536403560 0.951488210 0.598327760 0.538474400 0.825436640 0.348858380 0.463295100 0.563608250 0.344870750 0.228348750 0.942751070 0.599672820 0.463571380 0.692502990 0.594831480 0.229095910 0.814950320 0.599339050 0.657606210 0.743529270 0.356432820 0.592367300 0.519875710 0.111053050 0.589635970 0.212479760 0.334028940 0.177832380 0.541357260 0.083829980 0.176773880 0.216049890 0.362198370 0.588723710 0.046895070 0.119121220 0.597930160 0.749179630 0.333927150 0.176728620 0.041052430 0.084092150 0.178302600 0.714755380 0.847995980 0.594536730 0.522611490 0.613997250 0.589609960 0.211743910 0.833927750 0.177962760 0.541552460 0.584004470 0.176800020 0.216037780 0.861609130 0.589804620 0.044401890 0.592725600 0.593512940 0.744256660 0.833997690 0.176829380 0.040951350 0.583978840 0.178111980 0.714877830 0.011384360 0.593368110 0.152070880 0.933194240 0.174701600 0.601734840 0.182780790 0.173310800 0.155835900 0.261983570 0.593524110 0.106272580 0.019831100 0.621775750 0.739036190 0.932888480 0.173392890 0.101235430 0.183443200 0.174870470 0.654686010 0.940138400 0.621456130 0.517986650 0.512872020 0.593486520 0.152547930 0.433272720 0.174528260 0.601522040 0.682907380 0.173385110 0.155771510 0.761627630 0.593833860 0.104630410 0.432873790 0.173347320 0.101308930 0.683318560 0.174821080 0.654753280 0.450696520 0.723731310 0.642641550 0.457855190 0.682672300 0.639175250 0.800017400 0.673686270 0.719690330 0.378530820 0.680334030 0.392934130 0.560239400 0.679698680 0.878858220 0.129114050 0.668206080 0.541532600 0.444606030 0.792283840 0.650419990 0.576283300 0.784852410 0.533334380 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) 0.84835035 0.30706881 0.06331041 0.84835741 0.38518079 0.44484055 0.09821798 0.30695996 0.19315021 0.09806716 0.38311171 0.31818824 0.85466479 0.54076749 0.43574916 0.10304168 0.53715943 0.30804655 0.85058402 0.45842196 0.06475540 0.84487819 0.22917032 0.44209382 0.09944133 0.45817712 0.19311526 0.09479394 0.22846820 0.31416844 0.33577193 0.65616275 0.52549534 0.84869525 0.30761061 0.56452189 0.84942343 0.38350810 0.93895333 0.09875213 0.30795400 0.69344608 0.09927068 0.38596523 0.81221588 0.85127787 0.53724145 0.94925599 0.10104870 0.54112923 0.82402046 0.84995396 0.46392351 0.56298206 0.84493138 0.22844519 0.94262730 0.09876418 0.46479678 0.69340120 0.09501201 0.22926325 0.81492019 0.34823093 0.30692966 0.06332568 0.34865303 0.38493429 0.44418507 0.59828589 0.30703027 0.19308980 0.59899409 0.38330803 0.31773267 0.35442839 0.53875827 0.43286581 0.60591879 0.53758014 0.30820855 0.34986229 0.45789570 0.06672622 0.34491401 0.22907179 0.44198787 0.60136704 0.45853960 0.19277564 0.59489704 0.22851441 0.31412237 0.34854902 0.30746183 0.56432681 0.34886851 0.38341984 0.93936599 0.59854865 0.30762100 0.69328653 0.59910691 0.38535831 0.81267037 0.34944004 0.53640356 0.95148821 0.59832776 0.53847440 0.82543664 0.34885838 0.46329510 0.56360825 0.34487075 0.22834875 0.94275107 0.59967282 0.46357138 0.69250299 0.59483148 0.22909591 0.81495032 0.59933905 0.65760621 0.74352927 0.35643282 0.59236730 0.51987571 0.11105305 0.58963597 0.21247976 0.33402894 0.17783238 0.54135726 0.08382998 0.17677388 0.21604989 0.36219837 0.58872371 0.04689507 0.11912122 0.59793016 0.74917963 0.33392715 0.17672862 0.04105243 0.08409215 0.17830260 0.71475538 0.84799598 0.59453673 0.52261149 0.61399725 0.58960996 0.21174391 0.83392775 0.17796276 0.54155246 0.58400447 0.17680002 0.21603778 0.86160913 0.58980462 0.04440189 0.59272560 0.59351294 0.74425666 0.83399769 0.17682938 0.04095135 0.58397884 0.17811198 0.71487783 0.01138436 0.59336811 0.15207088 0.93319424 0.17470160 0.60173484 0.18278079 0.17331080 0.15583590 0.26198357 0.59352411 0.10627258 0.01983110 0.62177575 0.73903619 0.93288848 0.17339289 0.10123543 0.18344320 0.17487047 0.65468601 0.94013840 0.62145613 0.51798665 0.51287202 0.59348652 0.15254793 0.43327272 0.17452826 0.60152204 0.68290738 0.17338511 0.15577151 0.76162763 0.59383386 0.10463041 0.43287379 0.17334732 0.10130893 0.68331856 0.17482108 0.65475328 0.45069652 0.72373131 0.64264155 0.45785519 0.68267230 0.63917525 0.80001740 0.67368627 0.71969033 0.37853082 0.68033403 0.39293413 0.56023940 0.67969868 0.87885822 0.12911405 0.66820608 0.54153260 0.44460603 0.79228384 0.65041999 0.57628330 0.78485241 0.53333438 position of ions in cartesian coordinates (Angst): 6.50099357 7.77688610 0.68611137 6.50104767 9.75516572 4.82085270 0.75265420 7.77412934 2.09321904 0.75149845 9.70276379 3.44828869 6.54938175 13.69558561 4.72232694 0.78961870 13.60420716 3.33838055 6.51811040 11.61008624 0.70177111 6.47438606 5.80401336 4.79108567 0.76202886 11.60388538 2.09284028 0.72641544 5.78623133 3.40472507 2.57305388 16.61810904 5.69492963 6.50363657 7.79060783 6.11787050 6.50921669 9.71280284 10.17568137 0.75674745 7.79930459 7.51505546 0.76072115 9.77503261 8.80219467 6.52342745 13.60628441 10.28733397 0.77434629 13.70474710 8.93012397 6.51328219 11.74941960 6.10118296 6.47479366 5.78564857 10.21549713 0.75683979 11.77153621 7.51456909 0.72808653 5.80636692 8.83150198 2.66852844 7.77336196 0.68627686 2.67176303 9.74892282 4.81374909 4.58472460 7.77591002 2.09256437 4.59015161 9.70773583 3.44335156 2.71602020 13.64469970 4.69107933 4.64321628 13.61486214 3.34013619 2.68102971 11.59675808 0.72312939 2.64311055 5.80151797 4.78993746 4.60833576 11.61306562 2.08915973 4.55875551 5.78740165 3.40422580 2.67096600 7.78683980 6.11575636 2.67341428 9.71056755 10.18015347 4.58673816 7.79087097 7.51332638 4.59101616 9.75966163 8.80712009 2.67779397 13.58506384 10.31152512 4.58504546 13.63751035 8.94547148 2.67333665 11.73350436 6.10796914 2.64277904 5.78320611 10.21683846 4.59535279 11.74050148 7.50483495 4.55825311 5.80212884 8.83182850 4.59279507 16.65466640 8.05782002 2.73138034 15.00241271 5.63402824 0.85101063 14.93323850 2.30269840 2.55969717 4.50381842 5.86682938 0.64239752 4.47701064 2.34138883 2.77556233 14.91013442 0.50821407 0.91283782 15.14329882 8.11905444 2.55891714 4.47586438 0.44489586 0.64440655 4.51572731 7.74598989 6.49827799 15.05735613 5.66367660 4.70512233 14.93257977 2.29472381 6.39047174 4.50712045 5.86894481 4.47528465 4.47767267 2.34125759 6.60259692 14.93750977 0.48119483 4.54211555 15.03142742 8.06570293 6.39100770 4.47841624 0.44380043 4.47508825 4.51089963 7.74731691 0.08723949 15.02775943 1.64803166 7.15116078 4.42452766 6.52115691 1.40066747 4.38930398 1.68883417 2.00760630 15.03171031 1.15170358 0.15196770 15.74721700 8.00912734 7.14881771 4.39138301 1.09711468 1.40574359 4.42880450 7.09500251 7.20437457 15.73912224 5.61355600 3.93018958 15.03075830 1.65320158 3.32021218 4.42013762 6.51885074 5.23318754 4.39118597 1.68813635 5.83642869 15.03955511 1.13390696 3.31715514 4.39022890 1.09791121 5.23633846 4.42755364 7.09573153 3.45373250 18.32936390 6.96447356 3.50859011 17.28949520 6.92690837 6.13061334 17.06191321 7.79947123 2.90071953 17.23027571 4.25832933 4.29317055 17.21418471 9.52441503 0.98941388 16.92312082 5.86872958 3.40706047 20.06553899 7.04877054 4.41611656 19.87732911 5.77988334 -------------------------------------------------------------------------------------------------------- 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 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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 2346 Maximum index for augmentation-charges 4213 (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) : 0.2096654E+04 (-0.1159967E+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 = 22042.83542726 -Hartree energ DENC = -36225.75292167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78733178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02348566 eigenvalues EBANDS = -530.32679990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.65387602 eV energy without entropy = 2096.63039036 energy(sigma->0) = 2096.64604747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2236048E+04 (-0.2149172E+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 = 22042.83542726 -Hartree energ DENC = -36225.75292167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78733178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00339212 eigenvalues EBANDS = -2766.35492686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.39434448 eV energy without entropy = -139.39773660 energy(sigma->0) = -139.39547518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3222936E+03 (-0.3186784E+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 = 22042.83542726 -Hartree energ DENC = -36225.75292167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78733178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02510180 eigenvalues EBANDS = -3088.67023751 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.68794545 eV energy without entropy = -461.71304725 energy(sigma->0) = -461.69631272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1374393E+02 (-0.1344111E+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 = 22042.83542726 -Hartree energ DENC = -36225.75292167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78733178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01499761 eigenvalues EBANDS = -3102.37406685 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.43187419 eV energy without entropy = -475.41687658 energy(sigma->0) = -475.42687499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2132 total energy-change (2. order) :-0.5382552E+00 (-0.5379449E+00) number of electron 325.9999615 magnetization augmentation part 12.3594979 magnetization Broyden mixing: rms(total) = 0.43450E+01 rms(broyden)= 0.43419E+01 rms(prec ) = 0.45519E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36225.75292167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78733178 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01902538 eigenvalues EBANDS = -3102.90829427 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.97012939 eV energy without entropy = -475.95110401 energy(sigma->0) = -475.96378759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1832099E+02 (-0.1997639E+02) number of electron 325.9999693 magnetization augmentation part 7.8818731 magnetization Broyden mixing: rms(total) = 0.41223E+01 rms(broyden)= 0.41204E+01 rms(prec ) = 0.45214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5382 0.5382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36611.92801092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16232473 PAW double counting = 19963.88201206 -19295.53226963 entropy T*S EENTRO = 0.02427299 eigenvalues EBANDS = -2718.97476807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.64913737 eV energy without entropy = -457.67341036 energy(sigma->0) = -457.65722837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.5773762E+01 (-0.4189577E+01) number of electron 325.9999655 magnetization augmentation part 9.5992488 magnetization Broyden mixing: rms(total) = 0.21919E+01 rms(broyden)= 0.21893E+01 rms(prec ) = 0.23322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7627 1.1616 0.3638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36651.34497637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55799937 PAW double counting = 23584.70915998 -22914.31614777 entropy T*S EENTRO = -0.02192896 eigenvalues EBANDS = -2674.17678336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.87537563 eV energy without entropy = -451.85344667 energy(sigma->0) = -451.86806598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6490546E+01 (-0.9886729E+00) number of electron 325.9999674 magnetization augmentation part 9.1362139 magnetization Broyden mixing: rms(total) = 0.11108E+01 rms(broyden)= 0.11032E+01 rms(prec ) = 0.11335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 1.3885 0.9024 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36695.39328029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39272292 PAW double counting = 29100.79016871 -28431.33073292 entropy T*S EENTRO = -0.01603649 eigenvalues EBANDS = -2627.54497347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38483006 eV energy without entropy = -445.36879357 energy(sigma->0) = -445.37948457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.6484720E+00 (-0.4877121E+00) number of electron 325.9999683 magnetization augmentation part 9.1684479 magnetization Broyden mixing: rms(total) = 0.66419E+00 rms(broyden)= 0.66207E+00 rms(prec ) = 0.68236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 1.7238 0.3669 0.8233 0.8233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36722.01466540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.34628976 PAW double counting = 32284.89903185 -31615.63871629 entropy T*S EENTRO = -0.01802932 eigenvalues EBANDS = -2603.02757014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73635806 eV energy without entropy = -444.71832874 energy(sigma->0) = -444.73034829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.3141817E+00 (-0.8402303E-01) number of electron 325.9999678 magnetization augmentation part 9.1346149 magnetization Broyden mixing: rms(total) = 0.32561E+00 rms(broyden)= 0.32439E+00 rms(prec ) = 0.33432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0858 2.2602 1.1041 1.1041 0.3644 0.5964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36741.06789461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.42511828 PAW double counting = 33997.91040517 -33328.69721713 entropy T*S EENTRO = -0.02114734 eigenvalues EBANDS = -2585.68874214 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42217631 eV energy without entropy = -444.40102897 energy(sigma->0) = -444.41512720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.2877791E-01 (-0.3175696E-01) number of electron 325.9999677 magnetization augmentation part 9.1784622 magnetization Broyden mixing: rms(total) = 0.11424E+00 rms(broyden)= 0.11314E+00 rms(prec ) = 0.12894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 2.2629 1.2695 0.3642 0.9318 0.9318 0.6308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36757.71002307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07489212 PAW double counting = 35145.88517324 -34476.50948529 entropy T*S EENTRO = -0.02985789 eigenvalues EBANDS = -2570.82139898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39339840 eV energy without entropy = -444.36354051 energy(sigma->0) = -444.38344577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7915886E-02 (-0.1925477E-01) number of electron 325.9999683 magnetization augmentation part 9.0604284 magnetization Broyden mixing: rms(total) = 0.19759E+00 rms(broyden)= 0.19611E+00 rms(prec ) = 0.21111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 2.2558 1.9735 0.3632 0.8113 0.8113 0.7033 0.6112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36756.37804019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20380749 PAW double counting = 35127.44116455 -34458.00874090 entropy T*S EENTRO = -0.02503567 eigenvalues EBANDS = -2572.35177104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40131428 eV energy without entropy = -444.37627862 energy(sigma->0) = -444.39296906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1605749E-01 (-0.2880288E-01) number of electron 325.9999678 magnetization augmentation part 9.1732631 magnetization Broyden mixing: rms(total) = 0.81413E-01 rms(broyden)= 0.79021E-01 rms(prec ) = 0.89900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 2.3284 2.3284 0.9638 0.9638 0.8933 0.6375 0.3617 0.4229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36757.44498711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20630207 PAW double counting = 35006.49985087 -34336.94358797 entropy T*S EENTRO = -0.02493622 eigenvalues EBANDS = -2571.39519990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38525679 eV energy without entropy = -444.36032057 energy(sigma->0) = -444.37694472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2319296E-02 (-0.1162854E-02) number of electron 325.9999679 magnetization augmentation part 9.1637450 magnetization Broyden mixing: rms(total) = 0.32643E-01 rms(broyden)= 0.32567E-01 rms(prec ) = 0.37458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1155 2.4063 2.1881 1.3613 0.9250 0.9250 0.7731 0.6580 0.3621 0.4409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36757.31749185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25385535 PAW double counting = 34923.49338726 -34253.90886804 entropy T*S EENTRO = -0.01886719 eigenvalues EBANDS = -2571.60689310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38757609 eV energy without entropy = -444.36870890 energy(sigma->0) = -444.38128703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2631664E-02 (-0.2401581E-03) number of electron 325.9999679 magnetization augmentation part 9.1521169 magnetization Broyden mixing: rms(total) = 0.14104E-01 rms(broyden)= 0.13921E-01 rms(prec ) = 0.17392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 2.6226 1.9679 1.7537 0.9857 0.9857 1.0601 0.6842 0.6842 0.3621 0.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36758.61417231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35246134 PAW double counting = 34949.15896632 -34279.59718270 entropy T*S EENTRO = -0.01894366 eigenvalues EBANDS = -2570.38863821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39020775 eV energy without entropy = -444.37126409 energy(sigma->0) = -444.38389320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3088045E-02 (-0.1511210E-03) number of electron 325.9999680 magnetization augmentation part 9.1403445 magnetization Broyden mixing: rms(total) = 0.11669E-01 rms(broyden)= 0.11372E-01 rms(prec ) = 0.13237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1934 2.7618 2.2215 2.0685 0.8975 0.8975 1.0018 1.0018 0.8180 0.6580 0.3621 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36759.35848702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39847115 PAW double counting = 34952.09332268 -34282.53074119 entropy T*S EENTRO = -0.01986279 eigenvalues EBANDS = -2569.69330010 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39329580 eV energy without entropy = -444.37343301 energy(sigma->0) = -444.38667487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2168473E-02 (-0.4426849E-04) number of electron 325.9999680 magnetization augmentation part 9.1423541 magnetization Broyden mixing: rms(total) = 0.57082E-02 rms(broyden)= 0.57048E-02 rms(prec ) = 0.71690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 3.1899 2.4244 2.0646 1.0460 1.0460 0.9925 0.9925 1.0016 0.7221 0.6712 0.3621 0.4401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36759.73061230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40223206 PAW double counting = 34932.73166039 -34263.16908441 entropy T*S EENTRO = -0.01963158 eigenvalues EBANDS = -2569.32732989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39546427 eV energy without entropy = -444.37583269 energy(sigma->0) = -444.38892041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.2073128E-02 (-0.4229850E-04) number of electron 325.9999680 magnetization augmentation part 9.1434339 magnetization Broyden mixing: rms(total) = 0.58634E-02 rms(broyden)= 0.58535E-02 rms(prec ) = 0.66921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 3.6031 2.4830 2.1853 1.2912 1.2912 0.9512 0.9512 0.8873 0.8873 0.7334 0.6676 0.3621 0.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36759.96916216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40133781 PAW double counting = 34920.49355962 -34250.92899623 entropy T*S EENTRO = -0.01979698 eigenvalues EBANDS = -2569.09178092 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39753740 eV energy without entropy = -444.37774042 energy(sigma->0) = -444.39093840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1951841E-02 (-0.3650683E-04) number of electron 325.9999680 magnetization augmentation part 9.1472149 magnetization Broyden mixing: rms(total) = 0.31118E-02 rms(broyden)= 0.30717E-02 rms(prec ) = 0.35543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 3.9052 2.5237 2.3577 1.3434 1.3434 1.0762 1.0762 0.9531 0.9531 0.9866 0.3621 0.7362 0.6664 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.22585538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39624079 PAW double counting = 34918.11858073 -34248.55128793 entropy T*S EENTRO = -0.01947769 eigenvalues EBANDS = -2568.83499123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39948924 eV energy without entropy = -444.38001155 energy(sigma->0) = -444.39299667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.7184360E-03 (-0.1040514E-04) number of electron 325.9999680 magnetization augmentation part 9.1466727 magnetization Broyden mixing: rms(total) = 0.18558E-02 rms(broyden)= 0.18523E-02 rms(prec ) = 0.20897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 4.3538 2.7356 2.5716 1.5588 1.1815 1.1815 1.0363 0.9491 0.9491 0.8553 0.8553 0.3621 0.7092 0.6728 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.40393022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39938415 PAW double counting = 34924.92831252 -34255.36069979 entropy T*S EENTRO = -0.01958121 eigenvalues EBANDS = -2568.66099460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40020767 eV energy without entropy = -444.38062647 energy(sigma->0) = -444.39368061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.4123721E-03 (-0.5220810E-05) number of electron 325.9999680 magnetization augmentation part 9.1471163 magnetization Broyden mixing: rms(total) = 0.26448E-02 rms(broyden)= 0.26352E-02 rms(prec ) = 0.29334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 5.1954 2.6621 2.6621 1.6270 1.0861 1.0861 1.1575 1.1575 1.0151 1.0151 0.3621 0.4397 0.8880 0.8880 0.6672 0.7299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.55928192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40128310 PAW double counting = 34930.89557513 -34261.32839597 entropy T*S EENTRO = -0.01944339 eigenvalues EBANDS = -2568.50765846 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40062005 eV energy without entropy = -444.38117665 energy(sigma->0) = -444.39413891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1424 total energy-change (2. order) :-0.1870290E-03 (-0.2039320E-05) number of electron 325.9999680 magnetization augmentation part 9.1464011 magnetization Broyden mixing: rms(total) = 0.12262E-02 rms(broyden)= 0.12217E-02 rms(prec ) = 0.13583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 5.4093 2.8685 2.3916 2.0488 1.3819 1.3819 1.0466 1.0466 0.9897 0.9897 0.3621 0.4397 0.8355 0.8355 0.8994 0.6702 0.7097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.62044474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40252879 PAW double counting = 34932.04736163 -34262.48091229 entropy T*S EENTRO = -0.01952385 eigenvalues EBANDS = -2568.44711809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40080707 eV energy without entropy = -444.38128323 energy(sigma->0) = -444.39429913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.1128739E-03 (-0.1766661E-05) number of electron 325.9999680 magnetization augmentation part 9.1463450 magnetization Broyden mixing: rms(total) = 0.12782E-02 rms(broyden)= 0.12778E-02 rms(prec ) = 0.13932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 6.1030 2.9526 2.2829 2.2829 1.4202 1.4202 1.1276 1.1276 0.3621 0.9597 0.9597 0.4397 0.9481 0.9481 0.9735 0.8648 0.6692 0.7141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.62585752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40031109 PAW double counting = 34930.66783259 -34261.10138363 entropy T*S EENTRO = -0.01952910 eigenvalues EBANDS = -2568.43959484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40091995 eV energy without entropy = -444.38139084 energy(sigma->0) = -444.39441025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.6898966E-04 (-0.6753254E-06) number of electron 325.9999680 magnetization augmentation part 9.1461998 magnetization Broyden mixing: rms(total) = 0.57826E-03 rms(broyden)= 0.57578E-03 rms(prec ) = 0.64243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 6.7745 3.0823 2.4881 2.4881 1.2178 1.2178 1.1962 1.1962 1.2032 1.2032 1.0167 1.0167 0.3621 0.4397 0.8703 0.8703 0.7879 0.7124 0.6691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.65186410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40032914 PAW double counting = 34930.68192950 -34261.11511622 entropy T*S EENTRO = -0.01955667 eigenvalues EBANDS = -2568.41401205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40098894 eV energy without entropy = -444.38143227 energy(sigma->0) = -444.39447005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.5391403E-04 (-0.9510978E-06) number of electron 325.9999680 magnetization augmentation part 9.1458973 magnetization Broyden mixing: rms(total) = 0.43528E-03 rms(broyden)= 0.42909E-03 rms(prec ) = 0.46470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 7.0262 3.2140 2.4283 2.4283 1.6566 1.1320 1.1320 1.2972 1.2972 0.3621 0.9774 0.9774 0.4397 0.9730 0.9730 1.0331 0.8380 0.8380 0.6703 0.7070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.68543199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40128682 PAW double counting = 34931.12141574 -34261.55478075 entropy T*S EENTRO = -0.01959259 eigenvalues EBANDS = -2568.38124154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40104285 eV energy without entropy = -444.38145026 energy(sigma->0) = -444.39451199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1519056E-04 (-0.1886989E-06) number of electron 325.9999680 magnetization augmentation part 9.1458591 magnetization Broyden mixing: rms(total) = 0.26023E-03 rms(broyden)= 0.25974E-03 rms(prec ) = 0.29251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 7.1787 3.1967 2.6152 2.3709 1.5464 1.5464 1.2058 1.2058 1.5901 0.3621 1.0103 1.0103 1.0977 1.0977 0.4397 0.9811 0.8760 0.8760 0.8450 0.6694 0.7123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.69584120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40162556 PAW double counting = 34931.20386896 -34261.63773888 entropy T*S EENTRO = -0.01959453 eigenvalues EBANDS = -2568.37067943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40105804 eV energy without entropy = -444.38146351 energy(sigma->0) = -444.39452653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.2145724E-04 (-0.5103843E-06) number of electron 325.9999680 magnetization augmentation part 9.1459332 magnetization Broyden mixing: rms(total) = 0.43195E-03 rms(broyden)= 0.43119E-03 rms(prec ) = 0.45228E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5450 7.3582 3.4279 2.7657 2.3271 1.6195 1.6195 1.1143 1.1143 1.3004 1.3004 1.3327 0.3621 0.4397 0.9900 0.9900 1.0001 1.0001 0.8810 0.8810 0.6696 0.7101 0.7857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.70608841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40168759 PAW double counting = 34930.73074190 -34261.16474499 entropy T*S EENTRO = -0.01957993 eigenvalues EBANDS = -2568.36039714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40107950 eV energy without entropy = -444.38149957 energy(sigma->0) = -444.39455286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8047384E-05 (-0.1567219E-06) number of electron 325.9999680 magnetization augmentation part 9.1459332 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.83542726 -Hartree energ DENC = -36760.71016237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40151782 PAW double counting = 34930.61436072 -34261.04793459 entropy T*S EENTRO = -0.01957459 eigenvalues EBANDS = -2568.35659601 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40108755 eV energy without entropy = -444.38151295 energy(sigma->0) = -444.39456268 -------------------------------------------------------------------------------------------------------- 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 -89.5830 2 -89.6262 3 -89.5811 4 -89.5936 5 -89.7154 6 -89.7371 7 -89.4565 8 -89.9283 9 -89.4556 10 -89.9201 11 -90.5492 12 -89.5566 13 -89.5994 14 -89.5641 15 -89.6417 16 -89.7185 17 -89.7223 18 -89.5668 19 -89.9198 20 -89.5790 21 -89.9300 22 -89.5803 23 -89.6349 24 -89.5828 25 -89.5954 26 -89.8609 27 -89.7060 28 -89.4316 29 -89.9283 30 -89.4490 31 -89.9213 32 -89.5593 33 -89.5979 34 -89.5596 35 -89.6388 36 -89.6684 37 -89.8409 38 -89.5929 39 -89.9188 40 -89.5988 41 -89.9262 42 -90.4917 43 -76.5746 44 -76.5821 45 -76.7209 46 -76.7253 47 -76.5101 48 -76.3344 49 -76.7252 50 -76.7244 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0.78962 13.60421 3.33838 -0.014636 0.001571 -0.005369 6.51811 11.61009 0.70177 -0.004419 -0.001714 0.014432 6.47439 5.80401 4.79109 0.002482 -0.002729 -0.000272 0.76203 11.60389 2.09284 0.006596 0.012521 0.004258 0.72642 5.78623 3.40473 0.002875 -0.001273 0.000605 2.57305 16.61811 5.69493 0.023382 0.018051 0.028098 6.50364 7.79061 6.11787 -0.003137 -0.011749 -0.001884 6.50922 9.71280 10.17568 -0.003720 -0.015252 0.004528 0.75675 7.79930 7.51506 -0.000395 -0.006552 -0.003868 0.76072 9.77503 8.80219 0.006080 0.000033 -0.006594 6.52343 13.60628 10.28733 -0.008319 0.000102 0.004744 0.77435 13.70475 8.93012 -0.003707 -0.000214 0.005181 6.51328 11.74942 6.10118 0.001622 -0.004384 0.010882 6.47479 5.78565 10.21550 -0.000658 0.001197 0.001820 0.75684 11.77154 7.51457 0.007136 -0.006281 -0.005201 0.72809 5.80637 8.83150 0.000336 -0.002725 0.003013 2.66853 7.77336 0.68628 0.002076 -0.004268 0.011461 2.67176 9.74892 4.81375 0.001609 0.006789 0.017659 4.58472 7.77591 2.09256 0.003335 -0.008395 -0.007483 4.59015 9.70774 3.44335 -0.001603 -0.012486 -0.000987 2.71602 13.64470 4.69108 -0.000461 -0.018785 -0.007791 4.64322 13.61486 3.34014 0.004060 -0.002848 -0.007641 2.68103 11.59676 0.72313 0.002082 0.004153 -0.008471 2.64311 5.80152 4.78994 0.000728 -0.007269 -0.002684 4.60834 11.61307 2.08916 -0.014122 0.010091 0.020686 4.55876 5.78740 3.40423 0.002360 0.002583 -0.001028 2.67097 7.78684 6.11576 0.002380 0.000193 -0.002847 2.67341 9.71057 10.18015 0.003923 -0.009989 0.003343 4.58674 7.79087 7.51333 0.000536 -0.002105 0.004570 4.59102 9.75966 8.80712 -0.004714 -0.003122 -0.006393 2.67779 13.58506 10.31153 -0.008933 0.011256 0.005139 4.58505 13.63751 8.94547 0.002405 -0.046043 0.035251 2.67334 11.73350 6.10797 0.005136 -0.006906 0.013748 2.64278 5.78321 10.21684 0.003511 -0.000786 0.002363 4.59535 11.74050 7.50483 -0.005873 -0.001976 0.001276 4.55825 5.80213 8.83183 0.002605 -0.004682 0.001654 4.59280 16.65467 8.05782 -0.090540 0.023551 -0.053275 2.73138 15.00241 5.63403 0.024971 -0.019073 0.007199 0.85101 14.93324 2.30270 0.006296 -0.006500 0.011420 2.55970 4.50382 5.86683 0.002474 -0.001631 -0.001094 0.64240 4.47701 2.34139 0.000319 0.001621 0.000247 2.77556 14.91013 0.50821 0.007836 -0.015047 -0.006038 0.91284 15.14330 8.11905 -0.035868 0.013708 0.000200 2.55892 4.47586 0.44490 0.000733 0.000325 -0.000960 0.64441 4.51573 7.74599 0.000967 0.001319 0.001665 6.49828 15.05736 5.66368 0.053463 0.080155 -0.006913 4.70512 14.93258 2.29472 0.006361 -0.007790 0.014298 6.39047 4.50712 5.86894 0.001462 0.002171 -0.000311 4.47528 4.47767 2.34126 0.001915 0.006534 0.001076 6.60260 14.93751 0.48119 0.001035 -0.012309 -0.011073 4.54212 15.03143 8.06570 -0.012276 -0.001493 -0.047904 6.39101 4.47842 0.44380 0.001340 0.003127 -0.000589 4.47509 4.51090 7.74732 0.002342 -0.003389 0.002929 0.08724 15.02776 1.64803 -0.004902 -0.005795 0.011141 7.15116 4.42453 6.52116 0.001306 0.001489 -0.000353 1.40067 4.38930 1.68883 0.001652 0.002408 0.001851 2.00761 15.03171 1.15170 -0.001100 -0.014601 -0.002210 0.15197 15.74722 8.00913 -0.025417 -0.026168 0.012971 7.14882 4.39138 1.09711 0.001380 0.002888 -0.001567 1.40574 4.42880 7.09500 0.000898 0.003169 0.001628 7.20437 15.73912 5.61356 -0.089906 -0.074259 -0.003958 3.93019 15.03076 1.65320 -0.006217 0.000128 0.001167 3.32021 4.42014 6.51885 0.000999 0.001255 0.001583 5.23319 4.39119 1.68814 0.001111 0.001401 0.000865 5.83643 15.03956 1.13391 0.000638 -0.000412 0.001739 3.31716 4.39023 1.09791 0.000066 0.000383 -0.001104 5.23634 4.42755 7.09573 0.000820 -0.001083 0.000487 3.45373 18.32936 6.96447 0.000965 0.056078 -0.008710 3.50859 17.28950 6.92691 0.000721 -0.033951 0.037858 6.13061 17.06191 7.79947 0.014811 0.007124 0.013111 2.90072 17.23028 4.25833 0.021678 -0.000301 -0.008460 4.29317 17.21418 9.52442 0.009245 0.002487 -0.018775 0.98941 16.92312 5.86873 0.062456 0.035890 -0.036956 3.40706 20.06554 7.04877 0.009116 0.040339 -0.016285 4.41612 19.87733 5.77988 0.021720 0.117917 -0.022105 ----------------------------------------------------------------------------------- total drift: 0.039038 0.015942 -0.002440 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4010875476 eV energy without entropy= -444.3815129533 energy(sigma->0) = -444.39456268 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.926 0.061 1.710 3 0.724 0.926 0.057 1.706 4 0.723 0.933 0.062 1.718 5 0.704 0.926 0.164 1.795 6 0.709 0.929 0.151 1.788 7 0.725 0.941 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.725 0.942 0.060 1.727 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.066 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.725 0.926 0.057 1.707 15 0.724 0.923 0.060 1.707 16 0.709 0.929 0.151 1.790 17 0.705 0.925 0.163 1.792 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.148 1.771 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.706 25 0.723 0.932 0.062 1.717 26 0.704 0.920 0.166 1.790 27 0.710 0.927 0.151 1.788 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.724 31 0.706 0.917 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.927 0.057 1.709 35 0.723 0.925 0.061 1.709 36 0.709 0.932 0.152 1.793 37 0.704 0.921 0.168 1.793 38 0.724 0.921 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.956 0.487 2.071 43 1.236 2.977 0.005 4.218 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.192 48 1.245 2.941 0.010 4.196 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.980 0.005 4.220 57 1.247 2.931 0.009 4.187 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 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.137 0.006 0.000 0.143 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 0.145 0.004 0.000 0.149 74 0.959 2.264 0.008 3.231 75 1.472 3.753 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.471 3.755 0.005 5.231 79 1.503 3.558 0.004 5.064 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.42 5.01 177.25 total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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): 758.851 User time (sec): 757.127 System time (sec): 1.724 Elapsed time (sec): 759.294 Maximum memory used (kb): 1579872. Average memory used (kb): N/A Minor page faults: 174710 Major page faults: 0 Voluntary context switches: 9050