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 20:17:22 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.103 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.101 0.542 0.824- 48 1.66 36 2.35 16 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39 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 0.445- 32 2.36 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 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 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 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.597 0.539 0.824- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68 43 0.355 0.593 0.522- 11 1.64 26 1.64 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.128 0.599 0.753- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.853 0.594 0.527- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.594 0.744- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.030 0.622 0.735- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.941 0.622 0.520- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.174 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 0.440 0.727 0.650- 74 1.09 74 0.452 0.684 0.643- 73 1.09 11 1.68 42 1.68 75 0.798 0.675 0.720- 42 1.61 76 0.363 0.680 0.393- 11 1.60 77 0.560 0.680 0.880- 42 1.60 78 0.126 0.668 0.548- 11 1.62 79 0.452 0.785 0.643- 80 0.579 0.766 0.514- 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) 0.848411100 0.307119010 0.063044480 0.848923560 0.385205180 0.444830530 0.098388220 0.307034800 0.192989790 0.098685890 0.383246280 0.317935410 0.855850060 0.541072410 0.436555440 0.103461970 0.537551760 0.307687180 0.850208430 0.458850890 0.064657450 0.845101120 0.229343190 0.442137700 0.099677830 0.458542270 0.193192050 0.094975420 0.228582130 0.313981150 0.332744200 0.657063730 0.528841690 0.848827930 0.307686220 0.564601050 0.849222020 0.383748390 0.939081970 0.098935540 0.308249210 0.693811910 0.099511460 0.386546460 0.812295840 0.850290900 0.537685200 0.948605290 0.101495960 0.541644510 0.824019580 0.850180220 0.464037700 0.562730820 0.845061500 0.228512600 0.942644630 0.099173120 0.465453470 0.693382960 0.095175590 0.229400200 0.814873570 0.348345680 0.307071680 0.063051510 0.348749240 0.385424710 0.444743880 0.598333080 0.307078670 0.192930650 0.598977380 0.383343010 0.317882910 0.354330320 0.540039890 0.433997680 0.606377380 0.538380700 0.308659810 0.350313910 0.458263010 0.066581100 0.345056690 0.229199130 0.442012550 0.601208630 0.459006620 0.193894520 0.595085300 0.228671610 0.314017570 0.348633620 0.307723380 0.564219610 0.349383010 0.383702630 0.939492270 0.598563190 0.307931660 0.693530760 0.599088920 0.385873230 0.812238230 0.349100840 0.536592280 0.951537770 0.597273760 0.539450070 0.824314360 0.348979730 0.464021910 0.563053160 0.345112970 0.228478570 0.942715370 0.599474930 0.464224720 0.692331460 0.595061800 0.229278280 0.814783040 0.596784070 0.658850180 0.743173630 0.354683660 0.592761500 0.522227020 0.111375280 0.589750440 0.211756480 0.334113880 0.177890860 0.541104400 0.083789750 0.176872980 0.216007000 0.362758860 0.588750960 0.046950970 0.128172470 0.599056500 0.753360200 0.333927530 0.176910570 0.041051260 0.084139150 0.178542170 0.714532020 0.853495280 0.593719690 0.526713850 0.614310200 0.590095610 0.211656030 0.833924780 0.178094250 0.541370970 0.584095490 0.177008810 0.215943380 0.861673280 0.589729010 0.044797080 0.594640540 0.594210760 0.743604870 0.834015070 0.176944140 0.040973790 0.584034490 0.178321490 0.714756180 0.011620350 0.593317170 0.151279680 0.933172630 0.174782700 0.601536460 0.182774830 0.173361680 0.155839490 0.262470100 0.593713070 0.106184620 0.030160610 0.622278670 0.734739730 0.932971880 0.173460840 0.101191800 0.183515720 0.175025930 0.654521650 0.940970020 0.621975580 0.519747730 0.513142270 0.593896370 0.152330560 0.433268340 0.174482460 0.601290630 0.683034180 0.173525880 0.155725070 0.761757750 0.594145990 0.104974360 0.432902030 0.173455490 0.101248120 0.683333090 0.174925330 0.654644500 0.440295880 0.726511990 0.650198130 0.451502890 0.683780850 0.642667640 0.797693910 0.675014760 0.719711780 0.362795040 0.679984360 0.393286720 0.560274600 0.679906040 0.880043080 0.125735440 0.668084940 0.547891350 0.451614920 0.784536060 0.643004690 0.579349920 0.766426900 0.514325700 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) 0.84841110 0.30711901 0.06304448 0.84892356 0.38520518 0.44483053 0.09838822 0.30703480 0.19298979 0.09868589 0.38324628 0.31793541 0.85585006 0.54107241 0.43655544 0.10346197 0.53755176 0.30768718 0.85020843 0.45885089 0.06465745 0.84510112 0.22934319 0.44213770 0.09967783 0.45854227 0.19319205 0.09497542 0.22858213 0.31398115 0.33274420 0.65706373 0.52884169 0.84882793 0.30768622 0.56460105 0.84922202 0.38374839 0.93908197 0.09893554 0.30824921 0.69381191 0.09951146 0.38654646 0.81229584 0.85029090 0.53768520 0.94860529 0.10149596 0.54164451 0.82401958 0.85018022 0.46403770 0.56273082 0.84506150 0.22851260 0.94264463 0.09917312 0.46545347 0.69338296 0.09517559 0.22940020 0.81487357 0.34834568 0.30707168 0.06305151 0.34874924 0.38542471 0.44474388 0.59833308 0.30707867 0.19293065 0.59897738 0.38334301 0.31788291 0.35433032 0.54003989 0.43399768 0.60637738 0.53838070 0.30865981 0.35031391 0.45826301 0.06658110 0.34505669 0.22919913 0.44201255 0.60120863 0.45900662 0.19389452 0.59508530 0.22867161 0.31401757 0.34863362 0.30772338 0.56421961 0.34938301 0.38370263 0.93949227 0.59856319 0.30793166 0.69353076 0.59908892 0.38587323 0.81223823 0.34910084 0.53659228 0.95153777 0.59727376 0.53945007 0.82431436 0.34897973 0.46402191 0.56305316 0.34511297 0.22847857 0.94271537 0.59947493 0.46422472 0.69233146 0.59506180 0.22927828 0.81478304 0.59678407 0.65885018 0.74317363 0.35468366 0.59276150 0.52222702 0.11137528 0.58975044 0.21175648 0.33411388 0.17789086 0.54110440 0.08378975 0.17687298 0.21600700 0.36275886 0.58875096 0.04695097 0.12817247 0.59905650 0.75336020 0.33392753 0.17691057 0.04105126 0.08413915 0.17854217 0.71453202 0.85349528 0.59371969 0.52671385 0.61431020 0.59009561 0.21165603 0.83392478 0.17809425 0.54137097 0.58409549 0.17700881 0.21594338 0.86167328 0.58972901 0.04479708 0.59464054 0.59421076 0.74360487 0.83401507 0.17694414 0.04097379 0.58403449 0.17832149 0.71475618 0.01162035 0.59331717 0.15127968 0.93317263 0.17478270 0.60153646 0.18277483 0.17336168 0.15583949 0.26247010 0.59371307 0.10618462 0.03016061 0.62227867 0.73473973 0.93297188 0.17346084 0.10119180 0.18351572 0.17502593 0.65452165 0.94097002 0.62197558 0.51974773 0.51314227 0.59389637 0.15233056 0.43326834 0.17448246 0.60129063 0.68303418 0.17352588 0.15572507 0.76175775 0.59414599 0.10497436 0.43290203 0.17345549 0.10124812 0.68333309 0.17492533 0.65464450 0.44029588 0.72651199 0.65019813 0.45150289 0.68378085 0.64266764 0.79769391 0.67501476 0.71971178 0.36279504 0.67998436 0.39328672 0.56027460 0.67990604 0.88004308 0.12573544 0.66808494 0.54789135 0.45161492 0.78453606 0.64300469 0.57934992 0.76642690 0.51432570 position of ions in cartesian coordinates (Angst): 6.50145910 7.77815747 0.68322942 6.50538613 9.75578343 4.82074411 0.75395877 7.77602475 2.09148053 0.75623984 9.70617194 3.44554870 6.55846459 13.70330807 4.73106481 0.79283942 13.61414338 3.33448597 6.51523222 11.62094941 0.70070960 6.47609439 5.80839150 4.79156121 0.76384118 11.61313324 2.09367248 0.72780614 5.78911674 3.40269536 2.54985208 16.64092744 5.73119489 6.50465331 7.79252274 6.11872838 6.50767326 9.71888847 10.17707547 0.75815294 7.80678114 7.51902006 0.76256627 9.78975296 8.80306121 6.51586420 13.61752291 10.28028217 0.77777369 13.71779719 8.93011443 6.51501604 11.75231160 6.09846021 6.47579078 5.78735581 10.21568494 0.75997354 11.78816767 7.51437142 0.72934006 5.80983535 8.83099675 2.66940778 7.77695878 0.68330561 2.67250030 9.76134329 4.81980506 4.58508623 7.77713581 2.09083962 4.59002356 9.70862174 3.44497975 2.71526868 13.67715826 4.70334570 4.64673050 13.63513728 3.34502661 2.68449052 11.60606064 0.72155669 2.64420392 5.80474301 4.79020493 4.60712185 11.62489346 2.10128533 4.56019816 5.79138293 3.40309005 2.67161429 7.79346387 6.11459461 2.67735694 9.71772955 10.18152200 4.58684958 7.79873881 7.51597316 4.59087830 9.77270260 8.80243688 2.67519465 13.58984340 10.31206221 4.57696855 13.66222036 8.93330904 2.67426657 11.75191170 6.10195349 2.64463520 5.78649396 10.21645157 4.59383634 11.75704810 7.50297604 4.56001808 5.80674757 8.83001565 4.57321601 16.68617143 8.05396585 2.71797635 15.01239630 5.65950999 0.85347991 14.93613759 2.29486003 2.56034807 4.50529950 5.86408907 0.64208923 4.47952047 2.34092402 2.77985742 14.91082456 0.50881987 0.98219845 15.17182473 8.16436036 2.55892006 4.48047248 0.44488318 0.64476672 4.52179471 7.74356928 6.54041968 15.03666361 5.70813494 4.70752049 14.94487944 2.29377143 6.39044898 4.51045059 5.86697796 4.47598215 4.48296052 2.34023455 6.60308851 14.93559485 0.48547760 4.55678992 15.04910055 8.05863931 6.39114088 4.48132268 0.44404362 4.47551470 4.51620572 7.74599856 0.08904790 15.02646931 1.63945722 7.15099518 4.42658162 6.51900702 1.40062180 4.39059258 1.68887307 2.01133462 15.03649595 1.15075033 0.23112377 15.75995405 7.96256549 7.14945681 4.39310393 1.09664185 1.40629931 4.43274171 7.09322130 7.21074736 15.75227793 5.63264128 3.93226053 15.04113825 1.65084588 3.32017862 4.41897768 6.51634289 5.23415922 4.39475114 1.68763307 5.83742581 15.04746017 1.13763443 3.31737155 4.39296843 1.09725220 5.23644980 4.43019389 7.09455265 3.37403136 18.39978796 7.04636619 3.45991180 17.31757056 6.96475631 6.11280820 17.09555881 7.79970368 2.78013467 17.22141990 4.26215044 4.29344029 17.21943635 9.53725567 0.96352325 16.92005281 5.93764101 3.46077029 19.86931716 6.96840901 4.43961637 19.41068095 5.57388134 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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 4211 (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) : 0.2098075E+04 (-0.1159925E+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 = 22451.81988882 -Hartree energ DENC = -36635.42150372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73644840 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01229871 eigenvalues EBANDS = -528.15993201 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.07455310 eV energy without entropy = 2098.06225438 energy(sigma->0) = 2098.07045353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2237346E+04 (-0.2147559E+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 = 22451.81988882 -Hartree energ DENC = -36635.42150372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73644840 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00686503 eigenvalues EBANDS = -2765.50066017 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.27160875 eV energy without entropy = -139.27847378 energy(sigma->0) = -139.27389709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3246620E+03 (-0.3191237E+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 = 22451.81988882 -Hartree energ DENC = -36635.42150372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73644840 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03048513 eigenvalues EBANDS = -3090.12533123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.93362997 eV energy without entropy = -463.90314484 energy(sigma->0) = -463.92346826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1292452E+02 (-0.1288030E+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 = 22451.81988882 -Hartree energ DENC = -36635.42150372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73644840 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03070260 eigenvalues EBANDS = -3103.04963518 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.85815138 eV energy without entropy = -476.82744878 energy(sigma->0) = -476.84791718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4575488E+00 (-0.4573278E+00) number of electron 325.9999703 magnetization augmentation part 12.3231233 magnetization Broyden mixing: rms(total) = 0.43229E+01 rms(broyden)= 0.43198E+01 rms(prec ) = 0.45250E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -36635.42150372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73644840 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03073532 eigenvalues EBANDS = -3103.50715126 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.31570019 eV energy without entropy = -477.28496486 energy(sigma->0) = -477.30545508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2400607E+02 (-0.1476639E+02) number of electron 325.9999783 magnetization augmentation part 7.8949587 magnetization Broyden mixing: rms(total) = 0.42266E+01 rms(broyden)= 0.42244E+01 rms(prec ) = 0.46358E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5204 0.5204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37025.83429408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.84697096 PAW double counting = 19951.42098705 -19282.92808739 entropy T*S EENTRO = 0.01909741 eigenvalues EBANDS = -2709.53606610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.30962912 eV energy without entropy = -453.32872653 energy(sigma->0) = -453.31599493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.4797928E+00 (-0.8341668E+01) number of electron 325.9999732 magnetization augmentation part 9.5992776 magnetization Broyden mixing: rms(total) = 0.21942E+01 rms(broyden)= 0.21909E+01 rms(prec ) = 0.23300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7549 1.1562 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37059.81120795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43125816 PAW double counting = 23426.62677930 -22756.25327745 entropy T*S EENTRO = -0.02243580 eigenvalues EBANDS = -2676.46230120 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.78942191 eV energy without entropy = -453.76698612 energy(sigma->0) = -453.78194331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.6467678E+01 (-0.1001548E+01) number of electron 325.9999737 magnetization augmentation part 9.6247307 magnetization Broyden mixing: rms(total) = 0.13539E+01 rms(broyden)= 0.13538E+01 rms(prec ) = 0.14883E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1089 0.3927 0.9538 1.9803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37107.98663873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23125408 PAW double counting = 28980.73207740 -28311.31318806 entropy T*S EENTRO = -0.01625702 eigenvalues EBANDS = -2625.67075499 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.32174431 eV energy without entropy = -447.30548728 energy(sigma->0) = -447.31632530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3152432E+00 (-0.2026336E+01) number of electron 325.9999788 magnetization augmentation part 8.8272386 magnetization Broyden mixing: rms(total) = 0.11800E+01 rms(broyden)= 0.11696E+01 rms(prec ) = 0.12333E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 1.9613 0.9660 0.3843 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37133.54402900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.46465030 PAW double counting = 34768.47669888 -34100.09213961 entropy T*S EENTRO = 0.03252654 eigenvalues EBANDS = -2605.04597122 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.00650109 eV energy without entropy = -447.03902763 energy(sigma->0) = -447.01734327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7982162E+00 (-0.3956434E+00) number of electron 325.9999788 magnetization augmentation part 8.7913411 magnetization Broyden mixing: rms(total) = 0.10905E+01 rms(broyden)= 0.10899E+01 rms(prec ) = 0.11479E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 1.8922 0.9707 0.3907 0.4698 0.4698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37134.68140244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.47017492 PAW double counting = 34836.90680363 -34168.27856272 entropy T*S EENTRO = 0.02769395 eigenvalues EBANDS = -2603.35475523 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.20828487 eV energy without entropy = -446.23597882 energy(sigma->0) = -446.21751619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.6816772E+00 (-0.4694829E-01) number of electron 325.9999786 magnetization augmentation part 8.8481854 magnetization Broyden mixing: rms(total) = 0.94435E+00 rms(broyden)= 0.94405E+00 rms(prec ) = 0.10009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 1.5928 1.1938 1.1938 0.9176 0.4116 0.3780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37133.40534003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.17893934 PAW double counting = 34439.67769710 -33770.76512539 entropy T*S EENTRO = 0.00627544 eigenvalues EBANDS = -2603.92081714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52660766 eV energy without entropy = -445.53288309 energy(sigma->0) = -445.52869947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5708389E+00 (-0.4868979E+00) number of electron 325.9999734 magnetization augmentation part 9.6578855 magnetization Broyden mixing: rms(total) = 0.11176E+01 rms(broyden)= 0.11060E+01 rms(prec ) = 0.12301E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 2.2773 0.8389 0.8389 0.9974 0.9974 0.3773 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37138.29536228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.28500999 PAW double counting = 33307.06426678 -32637.44696011 entropy T*S EENTRO = -0.00399147 eigenvalues EBANDS = -2598.26049467 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95576873 eV energy without entropy = -444.95177726 energy(sigma->0) = -444.95443824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4289224E+00 (-0.1239263E+00) number of electron 325.9999784 magnetization augmentation part 8.9428797 magnetization Broyden mixing: rms(total) = 0.58353E+00 rms(broyden)= 0.56784E+00 rms(prec ) = 0.61876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 2.3626 0.9364 0.9364 0.8429 0.8429 0.4114 0.4016 0.3288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37140.71464022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00408348 PAW double counting = 34673.69569742 -34004.32168384 entropy T*S EENTRO = 0.00484712 eigenvalues EBANDS = -2596.89691333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52684635 eV energy without entropy = -444.53169346 energy(sigma->0) = -444.52846205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.3198828E+00 (-0.2549396E-01) number of electron 325.9999779 magnetization augmentation part 9.0073007 magnetization Broyden mixing: rms(total) = 0.32210E+00 rms(broyden)= 0.32197E+00 rms(prec ) = 0.35266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 2.3605 1.2656 1.2656 1.0185 0.5774 0.5774 0.7011 0.3769 0.3769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37144.29023103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96481268 PAW double counting = 34602.04581892 -33932.61033306 entropy T*S EENTRO = -0.02660605 eigenvalues EBANDS = -2592.99218801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20696352 eV energy without entropy = -444.18035747 energy(sigma->0) = -444.19809483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.3236043E-01 (-0.7412464E-01) number of electron 325.9999761 magnetization augmentation part 9.2791726 magnetization Broyden mixing: rms(total) = 0.30184E+00 rms(broyden)= 0.29637E+00 rms(prec ) = 0.32505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 2.4367 1.5916 1.5916 0.9989 0.9989 0.8253 0.5373 0.5373 0.3791 0.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37147.55501874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85272050 PAW double counting = 34571.70710723 -33902.13573182 entropy T*S EENTRO = -0.06429805 eigenvalues EBANDS = -2589.68114523 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17460308 eV energy without entropy = -444.11030504 energy(sigma->0) = -444.15317040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2692558E-01 (-0.5879719E-02) number of electron 325.9999775 magnetization augmentation part 9.0869193 magnetization Broyden mixing: rms(total) = 0.17722E+00 rms(broyden)= 0.17395E+00 rms(prec ) = 0.19045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 2.5438 1.6652 1.6652 0.9867 0.9867 0.7942 0.7942 0.5188 0.5188 0.3795 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37151.64490156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13024834 PAW double counting = 34803.93562538 -34134.40421036 entropy T*S EENTRO = -0.01930661 eigenvalues EBANDS = -2585.90074688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20152867 eV energy without entropy = -444.18222205 energy(sigma->0) = -444.19509313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.1806508E-01 (-0.1830702E-02) number of electron 325.9999768 magnetization augmentation part 9.1729273 magnetization Broyden mixing: rms(total) = 0.68254E-01 rms(broyden)= 0.66429E-01 rms(prec ) = 0.73060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 2.3309 2.3309 1.3149 1.1501 1.1501 0.9386 0.5404 0.5404 0.6219 0.6219 0.3799 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37154.32399951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17503677 PAW double counting = 34820.16136367 -34150.58733509 entropy T*S EENTRO = -0.04410282 eigenvalues EBANDS = -2583.26618964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18346359 eV energy without entropy = -444.13936077 energy(sigma->0) = -444.16876265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1505142E-01 (-0.7302273E-03) number of electron 325.9999765 magnetization augmentation part 9.2142613 magnetization Broyden mixing: rms(total) = 0.14543E+00 rms(broyden)= 0.14494E+00 rms(prec ) = 0.16060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0485 2.5566 2.2176 1.3862 1.1936 1.1936 0.9162 0.9162 0.7253 0.7253 0.5201 0.5201 0.3796 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37154.98116075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16028400 PAW double counting = 34784.74765634 -34115.14895044 entropy T*S EENTRO = -0.05529607 eigenvalues EBANDS = -2582.62281112 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19851501 eV energy without entropy = -444.14321895 energy(sigma->0) = -444.18008299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.9498939E-02 (-0.8211859E-03) number of electron 325.9999772 magnetization augmentation part 9.1195973 magnetization Broyden mixing: rms(total) = 0.75952E-01 rms(broyden)= 0.73301E-01 rms(prec ) = 0.80644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0930 2.5394 2.5394 1.8560 1.2026 1.2026 1.0538 1.0538 0.6701 0.6701 0.7245 0.5155 0.5155 0.3796 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37155.53638619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25332104 PAW double counting = 34844.27252418 -34174.69738320 entropy T*S EENTRO = -0.02201967 eigenvalues EBANDS = -2582.16083526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18901608 eV energy without entropy = -444.16699641 energy(sigma->0) = -444.18167619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3513299E-02 (-0.3019272E-03) number of electron 325.9999771 magnetization augmentation part 9.1354573 magnetization Broyden mixing: rms(total) = 0.34117E-01 rms(broyden)= 0.34113E-01 rms(prec ) = 0.37522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 2.9476 2.2281 1.5866 1.1472 1.1472 1.1997 1.1997 0.6966 0.6966 0.7576 0.7576 0.5145 0.5145 0.3796 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37156.37199456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26029637 PAW double counting = 34837.99143975 -34168.41921863 entropy T*S EENTRO = -0.02833544 eigenvalues EBANDS = -2581.32647989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19252937 eV energy without entropy = -444.16419394 energy(sigma->0) = -444.18308423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.6996712E-03 (-0.4665885E-04) number of electron 325.9999770 magnetization augmentation part 9.1449997 magnetization Broyden mixing: rms(total) = 0.12025E-01 rms(broyden)= 0.11799E-01 rms(prec ) = 0.13107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 3.0358 2.4040 1.3107 1.3107 1.4003 1.4003 0.9515 0.9515 0.8177 0.8177 0.6844 0.6844 0.3796 0.3796 0.5159 0.5159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37156.89199351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26937042 PAW double counting = 34842.34344492 -34172.76996887 entropy T*S EENTRO = -0.03212994 eigenvalues EBANDS = -2580.81371510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19322905 eV energy without entropy = -444.16109911 energy(sigma->0) = -444.18251907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2163003E-02 (-0.3595786E-04) number of electron 325.9999769 magnetization augmentation part 9.1583403 magnetization Broyden mixing: rms(total) = 0.19663E-01 rms(broyden)= 0.19340E-01 rms(prec ) = 0.21741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 3.0116 2.2642 2.2642 1.3450 1.3450 1.2065 1.2065 0.9183 0.9183 0.8663 0.7536 0.6837 0.6837 0.3796 0.3796 0.5155 0.5155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37157.40964403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26582898 PAW double counting = 34840.96988710 -34171.39757619 entropy T*S EENTRO = -0.03708145 eigenvalues EBANDS = -2580.28856948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19539205 eV energy without entropy = -444.15831060 energy(sigma->0) = -444.18303156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1341303E-02 (-0.2296627E-04) number of electron 325.9999769 magnetization augmentation part 9.1593204 magnetization Broyden mixing: rms(total) = 0.21357E-01 rms(broyden)= 0.21341E-01 rms(prec ) = 0.23694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 3.1308 2.6325 2.6325 1.2879 1.2879 1.2599 1.2599 1.0297 0.9701 0.9701 0.7793 0.7793 0.6851 0.6851 0.3796 0.3796 0.5157 0.5157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37157.95001876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27441317 PAW double counting = 34841.53540503 -34171.97047257 entropy T*S EENTRO = -0.03712288 eigenvalues EBANDS = -2579.75070037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19673335 eV energy without entropy = -444.15961047 energy(sigma->0) = -444.18435906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.5321355E-03 (-0.2158081E-04) number of electron 325.9999770 magnetization augmentation part 9.1522479 magnetization Broyden mixing: rms(total) = 0.58788E-02 rms(broyden)= 0.56817E-02 rms(prec ) = 0.63125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 4.3223 2.7078 2.3749 1.3633 1.3633 1.4276 1.1400 1.1400 0.9672 0.9672 0.9443 0.6816 0.6816 0.7764 0.7764 0.5156 0.5156 0.3796 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37158.48239693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28770240 PAW double counting = 34848.59162679 -34179.03269135 entropy T*S EENTRO = -0.03446524 eigenvalues EBANDS = -2579.22880417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19726549 eV energy without entropy = -444.16280024 energy(sigma->0) = -444.18577707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7963475E-03 (-0.9481549E-05) number of electron 325.9999770 magnetization augmentation part 9.1495548 magnetization Broyden mixing: rms(total) = 0.23635E-02 rms(broyden)= 0.22173E-02 rms(prec ) = 0.23357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 4.6186 2.7745 2.3244 1.6231 1.2999 1.2999 1.1658 1.1658 1.1242 1.1242 0.9729 0.9729 0.6828 0.6828 0.7763 0.7763 0.5156 0.5156 0.3796 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37158.86198071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29321925 PAW double counting = 34854.25726584 -34184.69954708 entropy T*S EENTRO = -0.03364506 eigenvalues EBANDS = -2578.85513710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19806183 eV energy without entropy = -444.16441678 energy(sigma->0) = -444.18684681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.2454353E-03 (-0.4255468E-05) number of electron 325.9999770 magnetization augmentation part 9.1479358 magnetization Broyden mixing: rms(total) = 0.39938E-02 rms(broyden)= 0.39583E-02 rms(prec ) = 0.43413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 5.2774 2.8598 2.0909 2.0909 1.2821 1.2821 1.1385 1.1385 1.2326 1.2326 1.0014 1.0014 0.6830 0.6830 0.5156 0.5156 0.3796 0.3796 0.8151 0.7877 0.7877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37158.93387592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29205259 PAW double counting = 34855.63008739 -34186.07185220 entropy T*S EENTRO = -0.03305716 eigenvalues EBANDS = -2578.78342500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19830727 eV energy without entropy = -444.16525011 energy(sigma->0) = -444.18728822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.9469627E-04 (-0.9643960E-06) number of electron 325.9999770 magnetization augmentation part 9.1478016 magnetization Broyden mixing: rms(total) = 0.41767E-02 rms(broyden)= 0.41740E-02 rms(prec ) = 0.45940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 5.8841 3.1010 2.3925 2.3925 1.3175 1.3175 1.1036 1.1036 1.2385 1.2385 1.0329 1.0329 0.6832 0.6832 0.5156 0.5156 0.3796 0.3796 0.8958 0.8958 0.7843 0.7843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37158.96969867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29066326 PAW double counting = 34854.72107871 -34185.16161170 entropy T*S EENTRO = -0.03297502 eigenvalues EBANDS = -2578.74762156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19840197 eV energy without entropy = -444.16542694 energy(sigma->0) = -444.18741029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.4856080E-04 (-0.1091090E-05) number of electron 325.9999770 magnetization augmentation part 9.1491332 magnetization Broyden mixing: rms(total) = 0.13296E-02 rms(broyden)= 0.13065E-02 rms(prec ) = 0.14433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 6.2115 3.0809 2.2636 2.2636 1.3838 1.3838 1.1089 1.1089 1.3194 1.0699 1.0699 0.5156 0.5156 0.3796 0.3796 0.6830 0.6830 1.0361 1.0361 0.9519 0.9519 0.7688 0.7688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37158.98781720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28807597 PAW double counting = 34852.92211344 -34183.36112261 entropy T*S EENTRO = -0.03342645 eigenvalues EBANDS = -2578.72803670 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19845053 eV energy without entropy = -444.16502407 energy(sigma->0) = -444.18730838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2356281E-04 (-0.1718633E-06) number of electron 325.9999770 magnetization augmentation part 9.1494428 magnetization Broyden mixing: rms(total) = 0.65681E-03 rms(broyden)= 0.64621E-03 rms(prec ) = 0.70934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 6.9032 2.8807 2.8807 2.1417 2.1417 1.4729 1.4729 1.1172 1.1172 1.1388 1.1388 0.5156 0.5156 0.3796 0.3796 0.6831 0.6831 1.0214 1.0214 0.9673 0.9322 0.9322 0.7691 0.7691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37159.00993205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28813221 PAW double counting = 34852.46454364 -34182.90378648 entropy T*S EENTRO = -0.03354304 eigenvalues EBANDS = -2578.70565138 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19847409 eV energy without entropy = -444.16493104 energy(sigma->0) = -444.18729307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3372739E-04 (-0.1792032E-06) number of electron 325.9999770 magnetization augmentation part 9.1495646 magnetization Broyden mixing: rms(total) = 0.35869E-03 rms(broyden)= 0.35538E-03 rms(prec ) = 0.38824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 7.2473 3.2995 2.5475 2.2029 2.2029 1.4092 1.4092 1.1031 1.1031 1.1408 1.1408 1.0353 1.0353 1.0407 1.0407 0.5156 0.5156 0.3796 0.3796 0.6831 0.6831 0.8453 0.8453 0.7734 0.7734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37159.03719505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28780404 PAW double counting = 34851.80516915 -34182.24407116 entropy T*S EENTRO = -0.03358656 eigenvalues EBANDS = -2578.67839127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19850782 eV energy without entropy = -444.16492125 energy(sigma->0) = -444.18731230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7397721E-05 (-0.4112867E-07) number of electron 325.9999770 magnetization augmentation part 9.1495646 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22451.81988882 -Hartree energ DENC = -37159.03534332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28739940 PAW double counting = 34851.47364722 -34181.91234624 entropy T*S EENTRO = -0.03349212 eigenvalues EBANDS = -2578.68014318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19851521 eV energy without entropy = -444.16502310 energy(sigma->0) = -444.18735118 -------------------------------------------------------------------------------------------------------- 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 -89.7328 2 -89.7599 3 -89.7305 4 -89.7318 5 -89.8554 6 -89.8710 7 -89.5920 8 -90.0734 9 -89.5921 10 -90.0675 11 -90.3446 12 -89.6990 13 -89.7364 14 -89.7101 15 -89.7849 16 -89.8451 17 -89.8383 18 -89.7088 19 -90.0657 20 -89.7217 21 -90.0757 22 -89.7275 23 -89.7719 24 -89.7313 25 -89.7337 26 -89.9672 27 -89.8621 28 -89.5645 29 -90.0779 30 -89.5934 31 -90.0659 32 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----------------------------------------------------------------------------------- 6.50146 7.77816 0.68323 0.000067 0.015649 -0.002701 6.50539 9.75578 4.82074 -0.007663 0.000256 -0.001642 0.75396 7.77602 2.09148 -0.000623 0.006367 0.008338 0.75624 9.70617 3.44555 -0.007421 0.007841 0.005771 6.55846 13.70331 4.73106 -0.003828 0.013978 0.029100 0.79284 13.61414 3.33449 0.023734 0.008556 -0.007467 6.51523 11.62095 0.70071 -0.008165 -0.017768 0.012778 6.47609 5.80839 4.79156 0.000689 -0.002319 0.002246 0.76384 11.61313 2.09367 -0.004935 -0.024734 -0.007934 0.72781 5.78912 3.40270 0.001971 0.000703 -0.000375 2.54985 16.64093 5.73119 -0.057152 0.090910 0.049092 6.50465 7.79252 6.11873 0.003887 0.005893 -0.000129 6.50767 9.71889 10.17708 0.008305 0.008629 0.001550 0.75815 7.80678 7.51902 0.000628 0.002607 -0.000996 0.76257 9.78975 8.80306 -0.004322 -0.017621 0.004217 6.51586 13.61752 10.28028 0.000455 0.000253 0.041082 0.77777 13.71780 8.93011 0.000173 0.078181 -0.030915 6.51502 11.75231 6.09846 -0.006497 -0.007512 -0.009769 6.47579 5.78736 10.21568 0.003183 0.001062 -0.001343 0.75997 11.78817 7.51437 -0.008098 -0.033155 -0.001201 0.72934 5.80984 8.83100 0.002033 0.006666 -0.005108 2.66941 7.77696 0.68331 -0.000531 0.000905 -0.002225 2.67250 9.76134 4.81981 0.007723 -0.030424 -0.026601 4.58509 7.77714 2.09084 0.000200 0.019293 0.013208 4.59002 9.70862 3.44498 0.007892 0.022846 -0.000607 2.71527 13.67716 4.70335 0.001814 -0.104297 -0.038550 4.64673 13.63514 3.34503 -0.026576 0.009726 0.010136 2.68449 11.60606 0.72156 0.012690 -0.026551 0.025139 2.64420 5.80474 4.79020 0.003303 0.006647 -0.000713 4.60712 11.62489 2.10129 0.012703 -0.010850 -0.004662 4.56020 5.79138 3.40309 -0.000206 0.000551 -0.000263 2.67161 7.79346 6.11459 -0.002619 -0.006260 0.004708 2.67736 9.71773 10.18152 -0.005989 -0.002742 -0.003824 4.58685 7.79874 7.51597 0.001515 -0.006308 -0.005820 4.59088 9.77270 8.80244 0.007941 -0.010747 0.010426 2.67519 13.58984 10.31206 0.046878 0.016615 0.030572 4.57697 13.66222 8.93331 0.042499 -0.041625 0.019990 2.67427 11.75191 6.10195 0.005883 -0.012215 -0.004267 2.64464 5.78649 10.21645 -0.001406 -0.002961 0.000830 4.59384 11.75705 7.50298 0.009705 -0.016061 0.019510 4.56002 5.80675 8.83002 -0.002069 -0.002239 -0.002018 4.57322 16.68617 8.05397 -0.014981 0.061942 0.010595 2.71798 15.01240 5.65951 0.046809 0.135575 0.020518 0.85348 14.93614 2.29486 -0.015475 -0.016901 0.013680 2.56035 4.50530 5.86409 0.001519 0.009332 0.002929 0.64209 4.47952 2.34092 0.004580 0.004411 0.001480 2.77986 14.91082 0.50882 0.000891 -0.012201 0.008022 0.98220 15.17182 8.16436 -0.041354 -0.165536 0.069689 2.55892 4.48047 0.44488 0.003939 -0.000194 0.000172 0.64477 4.52179 7.74357 0.002880 0.004607 0.001078 6.54042 15.03666 5.70813 0.014562 0.019682 -0.016386 4.70752 14.94488 2.29377 -0.002345 -0.011149 0.010795 6.39045 4.51045 5.86698 0.004181 -0.000851 0.000679 4.47598 4.48296 2.34023 0.003343 -0.001411 0.001293 6.60309 14.93559 0.48548 0.003178 0.009971 -0.007891 4.55679 15.04910 8.05864 -0.035476 0.075900 -0.044020 6.39114 4.48132 0.44404 0.002798 0.002285 -0.000968 4.47551 4.51621 7.74600 0.003032 -0.002761 -0.000750 0.08905 15.02647 1.63946 -0.007536 0.013811 0.000491 7.15100 4.42658 6.51901 0.000710 -0.000803 -0.000141 1.40062 4.39059 1.68887 0.000195 -0.000255 0.001722 2.01133 15.03650 1.15075 -0.006548 0.004897 0.006794 0.23112 15.75995 7.96257 -0.123687 0.076043 -0.002585 7.14946 4.39310 1.09664 -0.000778 -0.001061 -0.000898 1.40630 4.43274 7.09322 0.000195 0.001399 0.002582 7.21075 15.75228 5.63264 -0.066642 -0.030938 -0.021609 3.93226 15.04114 1.65085 0.006960 0.006822 0.009816 3.32018 4.41898 6.51634 0.001360 0.004971 -0.000899 5.23416 4.39475 1.68763 -0.000160 -0.002138 0.000769 5.83743 15.04746 1.13763 0.003522 -0.001518 -0.011977 3.31737 4.39297 1.09725 0.000392 -0.001318 -0.000508 5.23645 4.43019 7.09455 0.001970 -0.000389 0.000649 3.37403 18.39979 7.04637 0.105569 -0.581289 -0.180104 3.45991 17.31757 6.96476 -0.084897 -0.039364 0.201072 6.11281 17.09556 7.79970 -0.052041 -0.053040 -0.028653 2.78013 17.22142 4.26215 0.158246 -0.062669 0.024649 4.29344 17.21944 9.53726 0.005242 -0.052867 -0.022935 0.96352 16.92005 5.93764 -0.094889 -0.028811 -0.029337 3.46077 19.86932 6.96841 0.236482 0.238074 -0.342797 4.43962 19.41068 5.57388 -0.123515 0.449999 0.193416 ----------------------------------------------------------------------------------- total drift: 0.027292 0.003025 -0.009762 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1985152145 eV energy without entropy= -444.1650230965 energy(sigma->0) = -444.18735118 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.705 0.924 0.165 1.794 6 0.710 0.927 0.152 1.788 7 0.726 0.937 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.148 1.771 11 0.628 0.951 0.478 2.058 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.920 0.060 1.704 16 0.710 0.926 0.151 1.788 17 0.705 0.924 0.164 1.793 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.726 0.915 0.055 1.697 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.930 0.062 1.715 26 0.704 0.920 0.170 1.795 27 0.711 0.922 0.152 1.784 28 0.726 0.942 0.060 1.728 29 0.706 0.914 0.148 1.769 30 0.726 0.936 0.058 1.720 31 0.706 0.917 0.148 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.932 0.153 1.796 37 0.704 0.922 0.172 1.798 38 0.725 0.921 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.628 0.952 0.482 2.062 43 1.237 2.974 0.005 4.216 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.246 2.940 0.010 4.196 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.247 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.977 0.005 4.218 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 0.148 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 0.144 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.131 0.004 0.000 0.136 74 0.962 2.254 0.007 3.223 75 1.472 3.752 0.005 5.230 76 1.474 3.749 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.471 3.757 0.005 5.233 79 1.499 3.574 0.003 5.076 80 1.503 3.547 0.002 5.052 -------------------------------------------------- tot 61.82 110.36 5.01 177.19 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 791.434 User time (sec): 789.574 System time (sec): 1.860 Elapsed time (sec): 791.435 Maximum memory used (kb): 1591528. Average memory used (kb): N/A Minor page faults: 186988 Major page faults: 0 Voluntary context switches: 8672