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 2024.09.29 13:46:15 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 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 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 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 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 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 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 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 = 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 = 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 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.217 0.526 0.329- 31 1.10 32 1.11 8 1.86 7 1.87 2 0.269 0.396 0.281- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.139 0.455 0.230- 37 1.10 39 1.10 38 1.10 8 1.88 4 0.649 0.643 0.484- 53 1.10 52 1.10 13 1.85 12 1.89 5 0.556 0.582 0.505- 56 1.08 55 1.08 57 1.09 12 1.86 6 0.594 0.776 0.482- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.270 0.489 0.287- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.170 0.535 0.248- 20 1.67 19 1.68 1 1.86 3 1.88 9 0.360 0.538 0.363- 43 1.49 42 1.50 18 1.65 25 1.75 10 0.446 0.470 0.352- 45 1.46 44 1.49 25 1.74 27 1.74 11 0.376 0.421 0.489- 47 1.49 46 1.49 26 1.71 25 1.75 12 0.609 0.576 0.442- 22 1.65 21 1.66 5 1.86 4 1.89 13 0.642 0.728 0.437- 24 1.65 23 1.67 4 1.85 6 1.87 14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.74 15 0.570 0.322 0.363- 65 1.50 66 1.51 28 1.71 30 1.72 16 0.564 0.368 0.557- 67 1.48 68 1.51 29 1.72 28 1.79 17 0.283 0.521 0.189- 33 0.98 7 1.65 18 0.308 0.512 0.360- 7 1.65 9 1.65 19 0.195 0.562 0.155- 40 0.97 8 1.68 20 0.135 0.595 0.277- 41 0.96 8 1.67 21 0.598 0.585 0.335- 54 0.98 12 1.66 22 0.629 0.500 0.459- 14 1.64 12 1.65 23 0.638 0.715 0.328- 61 0.97 13 1.67 24 0.688 0.772 0.452- 62 0.98 13 1.65 25 0.394 0.473 0.402- 10 1.74 9 1.75 11 1.75 26 0.348 0.460 0.573- 49 1.01 48 1.02 11 1.71 27 0.461 0.554 0.341- 50 0.99 51 1.01 10 1.74 28 0.588 0.371 0.448- 15 1.71 14 1.74 16 1.79 29 0.600 0.386 0.644- 69 1.00 70 1.01 16 1.72 30 0.603 0.259 0.324- 72 1.02 71 1.02 15 1.72 31 0.206 0.498 0.388- 1 1.10 32 0.225 0.577 0.353- 1 1.11 33 0.258 0.542 0.158- 17 0.98 34 0.264 0.373 0.347- 2 1.10 35 0.301 0.377 0.255- 2 1.10 36 0.243 0.379 0.237- 2 1.10 37 0.112 0.462 0.180- 3 1.10 38 0.123 0.438 0.293- 3 1.10 39 0.161 0.415 0.207- 3 1.10 40 0.176 0.584 0.111- 19 0.97 41 0.107 0.582 0.303- 20 0.96 42 0.376 0.559 0.272- 9 1.50 43 0.362 0.597 0.425- 9 1.49 44 0.477 0.431 0.409- 10 1.49 45 0.449 0.444 0.261- 10 1.46 46 0.345 0.370 0.451- 11 1.49 47 0.416 0.388 0.526- 11 1.49 48 0.316 0.475 0.563- 26 1.02 49 0.364 0.489 0.617- 26 1.01 50 0.490 0.570 0.316- 27 0.99 51 0.454 0.583 0.394- 27 1.01 52 0.644 0.643 0.557- 4 1.10 53 0.684 0.627 0.473- 4 1.10 54 0.611 0.625 0.307- 21 0.98 55 0.560 0.581 0.577- 5 1.08 56 0.539 0.536 0.488- 5 1.08 57 0.536 0.624 0.486- 5 1.09 58 0.593 0.826 0.453- 6 1.10 59 0.595 0.782 0.555- 6 1.10 60 0.562 0.752 0.467- 6 1.10 61 0.644 0.753 0.289- 23 0.97 62 0.689 0.805 0.500- 24 0.98 63 0.645 0.417 0.334- 14 1.51 64 0.674 0.400 0.486- 14 1.48 65 0.527 0.290 0.394- 15 1.50 66 0.561 0.365 0.282- 15 1.51 67 0.527 0.416 0.565- 16 1.48 68 0.547 0.297 0.568- 16 1.51 69 0.605 0.434 0.659- 29 1.00 70 0.626 0.357 0.657- 29 1.01 71 0.628 0.270 0.279- 30 1.02 72 0.613 0.220 0.364- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.217002630 0.526389640 0.328966990 0.269297410 0.395925720 0.281438030 0.138943280 0.455213860 0.230373250 0.649124860 0.642706770 0.483629760 0.556071100 0.581575140 0.504842380 0.593738240 0.775550020 0.482252380 0.270067190 0.488835650 0.286933690 0.170364810 0.535109110 0.248499710 0.360216590 0.538061100 0.362955830 0.445962880 0.470413500 0.351852790 0.375855360 0.420567540 0.488703880 0.609467060 0.576353590 0.441974190 0.642244160 0.727930600 0.437113910 0.635061150 0.421618780 0.432662830 0.569564800 0.322219030 0.362882790 0.564027560 0.367823610 0.557332680 0.283347010 0.520528050 0.188760960 0.308030840 0.511703410 0.360007400 0.194816820 0.561937690 0.154545330 0.134613550 0.595386700 0.276622330 0.597892020 0.585463950 0.334666930 0.628588060 0.500298620 0.459413670 0.637972520 0.715125570 0.327674110 0.688298740 0.771914990 0.451648070 0.393573700 0.472642190 0.401563110 0.347647450 0.459826200 0.573188200 0.461177270 0.554184960 0.341035410 0.588334660 0.371327860 0.448466800 0.599608300 0.386049440 0.643667670 0.603346760 0.259133480 0.323548830 0.205648780 0.498036300 0.387794530 0.225323800 0.577209970 0.352688820 0.258381200 0.542426700 0.158454010 0.264061730 0.372995330 0.347128540 0.300993000 0.376954940 0.254748430 0.242669380 0.378949270 0.236679440 0.112387950 0.461526000 0.180298730 0.123418950 0.437880230 0.292911300 0.161276380 0.415103880 0.207026740 0.176280240 0.584353340 0.111143390 0.106643240 0.582305320 0.302649040 0.375864440 0.558757670 0.272271820 0.362140520 0.596534930 0.424729600 0.477027140 0.431295790 0.409264970 0.448588660 0.444120700 0.261320280 0.344671560 0.370097800 0.450896110 0.416251850 0.388101130 0.526260150 0.315826710 0.475481780 0.562660910 0.363907040 0.489490740 0.617261030 0.489592860 0.570453460 0.315692050 0.453942860 0.583322990 0.394175930 0.644171860 0.643196820 0.556537090 0.683645090 0.626528710 0.473288350 0.611216870 0.625229100 0.306782230 0.559610660 0.581131590 0.576567480 0.538567980 0.536197720 0.487526410 0.535633190 0.624171530 0.485838440 0.592696120 0.825893710 0.452797800 0.595426800 0.781732350 0.555084560 0.561663750 0.751633230 0.467185560 0.644254730 0.752689020 0.288720840 0.688770570 0.805005980 0.499508620 0.645417120 0.416917450 0.334468320 0.673755420 0.399898950 0.486043510 0.527181770 0.289810720 0.394485360 0.560537190 0.364885060 0.281550180 0.526811800 0.416031440 0.564576480 0.546853290 0.297495060 0.567826190 0.605238550 0.434053580 0.658839940 0.626363940 0.357392760 0.656754720 0.628033280 0.269906430 0.278559820 0.612672880 0.220286750 0.363586250 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21700263 0.52638964 0.32896699 0.26929741 0.39592572 0.28143803 0.13894328 0.45521386 0.23037325 0.64912486 0.64270677 0.48362976 0.55607110 0.58157514 0.50484238 0.59373824 0.77555002 0.48225238 0.27006719 0.48883565 0.28693369 0.17036481 0.53510911 0.24849971 0.36021659 0.53806110 0.36295583 0.44596288 0.47041350 0.35185279 0.37585536 0.42056754 0.48870388 0.60946706 0.57635359 0.44197419 0.64224416 0.72793060 0.43711391 0.63506115 0.42161878 0.43266283 0.56956480 0.32221903 0.36288279 0.56402756 0.36782361 0.55733268 0.28334701 0.52052805 0.18876096 0.30803084 0.51170341 0.36000740 0.19481682 0.56193769 0.15454533 0.13461355 0.59538670 0.27662233 0.59789202 0.58546395 0.33466693 0.62858806 0.50029862 0.45941367 0.63797252 0.71512557 0.32767411 0.68829874 0.77191499 0.45164807 0.39357370 0.47264219 0.40156311 0.34764745 0.45982620 0.57318820 0.46117727 0.55418496 0.34103541 0.58833466 0.37132786 0.44846680 0.59960830 0.38604944 0.64366767 0.60334676 0.25913348 0.32354883 0.20564878 0.49803630 0.38779453 0.22532380 0.57720997 0.35268882 0.25838120 0.54242670 0.15845401 0.26406173 0.37299533 0.34712854 0.30099300 0.37695494 0.25474843 0.24266938 0.37894927 0.23667944 0.11238795 0.46152600 0.18029873 0.12341895 0.43788023 0.29291130 0.16127638 0.41510388 0.20702674 0.17628024 0.58435334 0.11114339 0.10664324 0.58230532 0.30264904 0.37586444 0.55875767 0.27227182 0.36214052 0.59653493 0.42472960 0.47702714 0.43129579 0.40926497 0.44858866 0.44412070 0.26132028 0.34467156 0.37009780 0.45089611 0.41625185 0.38810113 0.52626015 0.31582671 0.47548178 0.56266091 0.36390704 0.48949074 0.61726103 0.48959286 0.57045346 0.31569205 0.45394286 0.58332299 0.39417593 0.64417186 0.64319682 0.55653709 0.68364509 0.62652871 0.47328835 0.61121687 0.62522910 0.30678223 0.55961066 0.58113159 0.57656748 0.53856798 0.53619772 0.48752641 0.53563319 0.62417153 0.48583844 0.59269612 0.82589371 0.45279780 0.59542680 0.78173235 0.55508456 0.56166375 0.75163323 0.46718556 0.64425473 0.75268902 0.28872084 0.68877057 0.80500598 0.49950862 0.64541712 0.41691745 0.33446832 0.67375542 0.39989895 0.48604351 0.52718177 0.28981072 0.39448536 0.56053719 0.36488506 0.28155018 0.52681180 0.41603144 0.56457648 0.54685329 0.29749506 0.56782619 0.60523855 0.43405358 0.65883994 0.62636394 0.35739276 0.65675472 0.62803328 0.26990643 0.27855982 0.61267288 0.22028675 0.36358625 position of ions in cartesian coordinates (Angst): 6.51007890 10.52779280 4.93450485 8.07892230 7.91851440 4.22157045 4.16829840 9.10427720 3.45559875 19.47374580 12.85413540 7.25444640 16.68213300 11.63150280 7.57263570 17.81214720 15.51100040 7.23378570 8.10201570 9.77671300 4.30400535 5.11094430 10.70218220 3.72749565 10.80649770 10.76122200 5.44433745 13.37888640 9.40827000 5.27779185 11.27566080 8.41135080 7.33055820 18.28401180 11.52707180 6.62961285 19.26732480 14.55861200 6.55670865 19.05183450 8.43237560 6.48994245 17.08694400 6.44438060 5.44324185 16.92082680 7.35647220 8.35999020 8.50041030 10.41056100 2.83141440 9.24092520 10.23406820 5.40011100 5.84450460 11.23875380 2.31817995 4.03840650 11.90773400 4.14933495 17.93676060 11.70927900 5.02000395 18.85764180 10.00597240 6.89120505 19.13917560 14.30251140 4.91511165 20.64896220 15.43829980 6.77472105 11.80721100 9.45284380 6.02344665 10.42942350 9.19652400 8.59782300 13.83531810 11.08369920 5.11553115 17.65003980 7.42655720 6.72700200 17.98824900 7.72098880 9.65501505 18.10040280 5.18266960 4.85323245 6.16946340 9.96072600 5.81691795 6.75971400 11.54419940 5.29033230 7.75143600 10.84853400 2.37681015 7.92185190 7.45990660 5.20692810 9.02979000 7.53909880 3.82122645 7.28008140 7.57898540 3.55019160 3.37163850 9.23052000 2.70448095 3.70256850 8.75760460 4.39366950 4.83829140 8.30207760 3.10540110 5.28840720 11.68706680 1.66715085 3.19929720 11.64610640 4.53973560 11.27593320 11.17515340 4.08407730 10.86421560 11.93069860 6.37094400 14.31081420 8.62591580 6.13897455 13.45765980 8.88241400 3.91980420 10.34014680 7.40195600 6.76344165 12.48755550 7.76202260 7.89390225 9.47480130 9.50963560 8.43991365 10.91721120 9.78981480 9.25891545 14.68778580 11.40906920 4.73538075 13.61828580 11.66645980 5.91263895 19.32515580 12.86393640 8.34805635 20.50935270 12.53057420 7.09932525 18.33650610 12.50458200 4.60173345 16.78831980 11.62263180 8.64851220 16.15703940 10.72395440 7.31289615 16.06899570 12.48343060 7.28757660 17.78088360 16.51787420 6.79196700 17.86280400 15.63464700 8.32626840 16.84991250 15.03266460 7.00778340 19.32764190 15.05378040 4.33081260 20.66311710 16.10011960 7.49262930 19.36251360 8.33834900 5.01702480 20.21266260 7.99797900 7.29065265 15.81545310 5.79621440 5.91728040 16.81611570 7.29770120 4.22325270 15.80435400 8.32062880 8.46864720 16.40559870 5.94990120 8.51739285 18.15715650 8.68107160 9.88259910 18.79091820 7.14785520 9.85132080 18.84099840 5.39812860 4.17839730 18.38018640 4.40573500 5.45379375 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 563030. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2400 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1452907E+04 (-0.4425647E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -20334.94647752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36526767 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04762740 eigenvalues EBANDS = -1107.75333169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.90716678 eV energy without entropy = 1452.85953938 energy(sigma->0) = 1452.89129098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1222165E+04 (-0.1145078E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -20334.94647752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36526767 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03696273 eigenvalues EBANDS = -2329.90725293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.74258087 eV energy without entropy = 230.70561814 energy(sigma->0) = 230.73025996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5956506E+03 (-0.5921804E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -20334.94647752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36526767 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02657459 eigenvalues EBANDS = -2925.54742121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.90797555 eV energy without entropy = -364.93455014 energy(sigma->0) = -364.91683375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6879614E+02 (-0.6853529E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -20334.94647752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36526767 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02857157 eigenvalues EBANDS = -2994.34555560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.70411295 eV energy without entropy = -433.73268452 energy(sigma->0) = -433.71363681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1539201E+01 (-0.1536538E+01) number of electron 183.9999932 magnetization augmentation part 8.3138793 magnetization Broyden mixing: rms(total) = 0.42930E+01 rms(broyden)= 0.42905E+01 rms(prec ) = 0.44534E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -20334.94647752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.36526767 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02897806 eigenvalues EBANDS = -2995.88516350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.24331437 eV energy without entropy = -435.27229243 energy(sigma->0) = -435.25297372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4646199E+02 (-0.1503409E+02) number of electron 183.9999944 magnetization augmentation part 6.4119663 magnetization Broyden mixing: rms(total) = 0.21001E+01 rms(broyden)= 0.20993E+01 rms(prec ) = 0.21387E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 1.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -20765.72266313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.78928416 PAW double counting = 10179.46923861 -10034.02586619 entropy T*S EENTRO = 0.04565080 eigenvalues EBANDS = -2538.92280761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.78132903 eV energy without entropy = -388.82697983 energy(sigma->0) = -388.79654596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3518518E+01 (-0.1399862E+01) number of electron 183.9999945 magnetization augmentation part 6.1179112 magnetization Broyden mixing: rms(total) = 0.10477E+01 rms(broyden)= 0.10474E+01 rms(prec ) = 0.10728E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 1.2842 1.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -20910.32765901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.06505922 PAW double counting = 15165.90021759 -15021.20169114 entropy T*S EENTRO = 0.02530206 eigenvalues EBANDS = -2398.30987455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.26281149 eV energy without entropy = -385.28811355 energy(sigma->0) = -385.27124551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1475807E+01 (-0.2158420E+00) number of electron 183.9999946 magnetization augmentation part 6.2103987 magnetization Broyden mixing: rms(total) = 0.44489E+00 rms(broyden)= 0.44480E+00 rms(prec ) = 0.46502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 2.2388 1.0711 1.0711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -20983.44635584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.02946304 PAW double counting = 17413.25695089 -17268.77343948 entropy T*S EENTRO = 0.03993119 eigenvalues EBANDS = -2327.47938828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78700413 eV energy without entropy = -383.82693532 energy(sigma->0) = -383.80031453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5444725E+00 (-0.2021929E+00) number of electron 183.9999945 magnetization augmentation part 6.1890728 magnetization Broyden mixing: rms(total) = 0.13702E+00 rms(broyden)= 0.13686E+00 rms(prec ) = 0.15564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.2958 1.0490 0.9399 0.9399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21065.57605795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11890624 PAW double counting = 19090.29700931 -18946.11756006 entropy T*S EENTRO = 0.02395017 eigenvalues EBANDS = -2248.57461365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24253162 eV energy without entropy = -383.26648178 energy(sigma->0) = -383.25051500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7092356E-01 (-0.2927797E-01) number of electron 183.9999945 magnetization augmentation part 6.1802685 magnetization Broyden mixing: rms(total) = 0.89714E-01 rms(broyden)= 0.89649E-01 rms(prec ) = 0.10640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 2.2915 1.1601 0.9708 0.9042 0.9042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21084.80625783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67300395 PAW double counting = 19209.04147656 -19064.84667773 entropy T*S EENTRO = 0.02015258 eigenvalues EBANDS = -2229.83913994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17160806 eV energy without entropy = -383.19176064 energy(sigma->0) = -383.17832559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3837090E-01 (-0.6530215E-02) number of electron 183.9999945 magnetization augmentation part 6.1745559 magnetization Broyden mixing: rms(total) = 0.58418E-01 rms(broyden)= 0.58397E-01 rms(prec ) = 0.75214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 2.1943 1.6277 0.9353 0.9353 1.0945 1.0945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21098.13397836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94288122 PAW double counting = 19224.34428008 -19080.11285046 entropy T*S EENTRO = 0.02992980 eigenvalues EBANDS = -2216.78933378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13323716 eV energy without entropy = -383.16316696 energy(sigma->0) = -383.14321376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1428612E-01 (-0.1993072E-01) number of electron 183.9999945 magnetization augmentation part 6.1707358 magnetization Broyden mixing: rms(total) = 0.91346E-01 rms(broyden)= 0.91203E-01 rms(prec ) = 0.10479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2077 2.1101 2.1101 1.0949 1.0949 0.7651 0.7651 0.5138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21118.93283241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28933247 PAW double counting = 19203.82429986 -19059.52973495 entropy T*S EENTRO = 0.03098546 eigenvalues EBANDS = -2196.38683581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11895104 eV energy without entropy = -383.14993650 energy(sigma->0) = -383.12927952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2122405E-01 (-0.1051406E-01) number of electron 183.9999945 magnetization augmentation part 6.1725926 magnetization Broyden mixing: rms(total) = 0.36352E-01 rms(broyden)= 0.36133E-01 rms(prec ) = 0.47556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 2.2457 2.2457 1.1252 1.1252 0.8709 0.8355 0.8355 0.3570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21126.21351924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38662226 PAW double counting = 19188.43034676 -19044.11389068 entropy T*S EENTRO = 0.03870199 eigenvalues EBANDS = -2189.21182242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09772698 eV energy without entropy = -383.13642897 energy(sigma->0) = -383.11062765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3241193E-03 (-0.2020658E-02) number of electron 183.9999945 magnetization augmentation part 6.1706328 magnetization Broyden mixing: rms(total) = 0.46421E-01 rms(broyden)= 0.46357E-01 rms(prec ) = 0.54956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 2.5612 2.5612 1.1856 1.1856 0.9772 0.9772 0.9550 0.5257 0.5257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21137.91441104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56675204 PAW double counting = 19183.26912647 -19038.93518412 entropy T*S EENTRO = 0.04143653 eigenvalues EBANDS = -2177.71160532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09805110 eV energy without entropy = -383.13948763 energy(sigma->0) = -383.11186328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5573480E-04 (-0.8370551E-03) number of electron 183.9999945 magnetization augmentation part 6.1677361 magnetization Broyden mixing: rms(total) = 0.35198E-01 rms(broyden)= 0.35195E-01 rms(prec ) = 0.41312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 3.2003 2.5673 1.3300 1.3300 1.0273 1.0273 0.7424 0.7424 0.7905 0.4693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21152.73489953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76929532 PAW double counting = 19170.85812134 -19026.50472259 entropy T*S EENTRO = 0.04151030 eigenvalues EBANDS = -2163.11324602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09810684 eV energy without entropy = -383.13961713 energy(sigma->0) = -383.11194360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5054357E-02 (-0.8986798E-03) number of electron 183.9999945 magnetization augmentation part 6.1663497 magnetization Broyden mixing: rms(total) = 0.11387E-01 rms(broyden)= 0.11279E-01 rms(prec ) = 0.16071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 3.4780 2.5074 1.3581 1.3581 1.0654 1.0654 0.7916 0.7916 0.9088 0.7701 0.4876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21162.87918556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86581707 PAW double counting = 19149.59322215 -19005.22487345 entropy T*S EENTRO = 0.03921264 eigenvalues EBANDS = -2153.08318838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10316119 eV energy without entropy = -383.14237383 energy(sigma->0) = -383.11623207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1051007E-01 (-0.3248900E-03) number of electron 183.9999945 magnetization augmentation part 6.1667869 magnetization Broyden mixing: rms(total) = 0.12870E-01 rms(broyden)= 0.12835E-01 rms(prec ) = 0.15750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 3.9709 2.4744 1.7224 1.2390 1.2390 1.2046 1.0430 1.0430 0.7912 0.7912 0.6424 0.4925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21169.03698249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90075142 PAW double counting = 19143.72086937 -18999.34660561 entropy T*S EENTRO = 0.03860542 eigenvalues EBANDS = -2146.97614372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11367126 eV energy without entropy = -383.15227668 energy(sigma->0) = -383.12653974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8682645E-02 (-0.9610745E-04) number of electron 183.9999945 magnetization augmentation part 6.1665520 magnetization Broyden mixing: rms(total) = 0.14222E-01 rms(broyden)= 0.14218E-01 rms(prec ) = 0.16162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 4.8969 2.5379 2.0265 1.3879 1.1240 1.1240 1.0924 1.0924 0.7992 0.7992 0.8975 0.7795 0.4861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21174.25771614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92943035 PAW double counting = 19142.36850121 -18997.99256762 entropy T*S EENTRO = 0.03847222 eigenvalues EBANDS = -2141.79430827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12235391 eV energy without entropy = -383.16082613 energy(sigma->0) = -383.13517798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6950232E-02 (-0.1407582E-03) number of electron 183.9999945 magnetization augmentation part 6.1662892 magnetization Broyden mixing: rms(total) = 0.44266E-02 rms(broyden)= 0.43901E-02 rms(prec ) = 0.55290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 5.7142 2.5981 2.3900 1.6006 1.2317 1.2317 1.1087 1.1087 0.7979 0.7979 0.9250 0.9250 0.6887 0.4868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21178.04679485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94532788 PAW double counting = 19139.86005324 -18995.48329332 entropy T*S EENTRO = 0.03913111 eigenvalues EBANDS = -2138.02956255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12930414 eV energy without entropy = -383.16843525 energy(sigma->0) = -383.14234784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6677707E-02 (-0.7639504E-04) number of electron 183.9999945 magnetization augmentation part 6.1658962 magnetization Broyden mixing: rms(total) = 0.35032E-02 rms(broyden)= 0.34915E-02 rms(prec ) = 0.41180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 5.8832 2.6719 2.4909 1.5615 1.5615 1.0379 1.0379 1.0427 1.0427 0.9067 0.9067 0.7969 0.7969 0.6808 0.4868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21179.81788001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94590918 PAW double counting = 19143.08773596 -18998.71168955 entropy T*S EENTRO = 0.03908567 eigenvalues EBANDS = -2136.26497742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13598185 eV energy without entropy = -383.17506751 energy(sigma->0) = -383.14901040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2443143E-02 (-0.1189350E-04) number of electron 183.9999945 magnetization augmentation part 6.1659964 magnetization Broyden mixing: rms(total) = 0.27364E-02 rms(broyden)= 0.27340E-02 rms(prec ) = 0.32797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5627 6.4208 2.9190 2.4316 1.6256 1.6256 1.2093 1.2093 1.0784 1.0309 1.0309 0.7997 0.7997 0.8463 0.8463 0.4867 0.6442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21180.29663155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94420593 PAW double counting = 19145.56984253 -19001.19399877 entropy T*S EENTRO = 0.03922472 eigenvalues EBANDS = -2135.78690218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13842499 eV energy without entropy = -383.17764971 energy(sigma->0) = -383.15149990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2643761E-02 (-0.1546900E-04) number of electron 183.9999945 magnetization augmentation part 6.1661847 magnetization Broyden mixing: rms(total) = 0.22992E-02 rms(broyden)= 0.22985E-02 rms(prec ) = 0.27146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6273 7.0963 3.3096 2.3211 2.3211 1.3543 1.3543 1.1416 1.1416 1.1578 1.1578 0.8161 0.8161 0.9766 0.7742 0.7742 0.4868 0.6646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21180.75251400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94017839 PAW double counting = 19147.42692720 -19003.05087543 entropy T*S EENTRO = 0.03923494 eigenvalues EBANDS = -2135.32985420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14106875 eV energy without entropy = -383.18030370 energy(sigma->0) = -383.15414707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2679289E-02 (-0.1187046E-04) number of electron 183.9999945 magnetization augmentation part 6.1661143 magnetization Broyden mixing: rms(total) = 0.17332E-02 rms(broyden)= 0.17328E-02 rms(prec ) = 0.19666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6655 7.7431 3.7163 2.4294 2.4294 1.4829 1.4829 1.1240 1.1240 1.0795 1.0795 0.8140 0.8140 0.9461 0.9461 0.8064 0.8064 0.4868 0.6688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.10952362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93573384 PAW double counting = 19149.30807688 -19004.93193081 entropy T*S EENTRO = 0.03917966 eigenvalues EBANDS = -2134.97111834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14374804 eV energy without entropy = -383.18292770 energy(sigma->0) = -383.15680793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8806629E-03 (-0.6259174E-05) number of electron 183.9999945 magnetization augmentation part 6.1660083 magnetization Broyden mixing: rms(total) = 0.89559E-03 rms(broyden)= 0.88836E-03 rms(prec ) = 0.10575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6720 7.7692 4.1328 2.4311 2.4311 1.5613 1.5613 1.1513 1.1513 1.0814 1.0814 0.9182 0.9182 0.8108 0.8108 0.9713 0.9193 0.9193 0.4868 0.6602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.22979821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93383213 PAW double counting = 19148.81946342 -19004.44322413 entropy T*S EENTRO = 0.03902589 eigenvalues EBANDS = -2134.84976214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14462870 eV energy without entropy = -383.18365459 energy(sigma->0) = -383.15763733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6944357E-03 (-0.2973867E-05) number of electron 183.9999945 magnetization augmentation part 6.1659843 magnetization Broyden mixing: rms(total) = 0.82476E-03 rms(broyden)= 0.82346E-03 rms(prec ) = 0.93129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6921 8.0673 4.5108 2.5637 2.5637 1.6060 1.4027 1.4027 1.1193 1.1193 1.1329 1.1329 0.8138 0.8138 0.8878 0.8878 0.9100 0.9100 0.4868 0.8481 0.6635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.23774592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93244334 PAW double counting = 19148.57430222 -19004.19842913 entropy T*S EENTRO = 0.03909678 eigenvalues EBANDS = -2134.84082478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14532314 eV energy without entropy = -383.18441992 energy(sigma->0) = -383.15835540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3064170E-03 (-0.8478478E-06) number of electron 183.9999945 magnetization augmentation part 6.1659505 magnetization Broyden mixing: rms(total) = 0.54499E-03 rms(broyden)= 0.54331E-03 rms(prec ) = 0.61077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6800 8.1615 4.6134 2.5434 2.5434 2.0853 1.3623 1.3623 1.1220 1.1220 1.2927 0.9713 0.9713 1.0351 1.0351 0.8058 0.8058 0.4868 0.7643 0.7643 0.6639 0.7680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.28027994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93223017 PAW double counting = 19148.53584842 -19004.15990340 entropy T*S EENTRO = 0.03906801 eigenvalues EBANDS = -2134.79842716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14562956 eV energy without entropy = -383.18469757 energy(sigma->0) = -383.15865223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1223001E-03 (-0.5729987E-06) number of electron 183.9999945 magnetization augmentation part 6.1659866 magnetization Broyden mixing: rms(total) = 0.32336E-03 rms(broyden)= 0.32322E-03 rms(prec ) = 0.37954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7209 8.3715 5.2237 2.7442 2.7442 2.0739 1.5333 1.5333 1.1234 1.1234 1.0728 1.0728 1.1324 1.1324 0.4868 0.8129 0.8129 0.9133 0.9133 0.7966 0.7966 0.6647 0.7804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.28354695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93182147 PAW double counting = 19148.28614701 -19003.91020131 entropy T*S EENTRO = 0.03907280 eigenvalues EBANDS = -2134.79487922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14575186 eV energy without entropy = -383.18482466 energy(sigma->0) = -383.15877613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1519733E-03 (-0.6539596E-06) number of electron 183.9999945 magnetization augmentation part 6.1660071 magnetization Broyden mixing: rms(total) = 0.24664E-03 rms(broyden)= 0.24574E-03 rms(prec ) = 0.28677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7234 8.5399 5.5313 2.8222 2.5425 2.0922 2.0922 1.1361 1.1361 1.2710 1.2710 1.0961 1.0961 1.0900 1.0900 0.4868 0.8171 0.8171 0.6665 0.8341 0.8339 0.8339 0.7710 0.7710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.29509464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93161864 PAW double counting = 19148.10612533 -19003.73013808 entropy T*S EENTRO = 0.03910616 eigenvalues EBANDS = -2134.78335559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14590383 eV energy without entropy = -383.18500999 energy(sigma->0) = -383.15893922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4678302E-04 (-0.2435292E-06) number of electron 183.9999945 magnetization augmentation part 6.1660028 magnetization Broyden mixing: rms(total) = 0.18762E-03 rms(broyden)= 0.18755E-03 rms(prec ) = 0.21666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7263 8.5536 5.7734 2.9026 2.7903 2.1530 1.5585 1.5585 1.3573 1.3573 1.1529 1.1529 1.2183 0.9958 0.9958 0.4868 0.8161 0.8161 0.9500 0.9500 0.8155 0.8155 0.6679 0.7966 0.7966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.30375980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93169923 PAW double counting = 19148.12684096 -19003.75086215 entropy T*S EENTRO = 0.03909759 eigenvalues EBANDS = -2134.77480079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14595061 eV energy without entropy = -383.18504820 energy(sigma->0) = -383.15898314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3884360E-04 (-0.1707837E-06) number of electron 183.9999945 magnetization augmentation part 6.1659928 magnetization Broyden mixing: rms(total) = 0.98354E-04 rms(broyden)= 0.97965E-04 rms(prec ) = 0.11460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7721 8.6602 6.2099 3.4571 2.4641 2.4641 1.9098 1.9098 1.1434 1.1434 1.3036 1.3036 1.4422 1.0500 1.0500 0.4868 0.8175 0.8175 0.8969 0.8969 1.0148 0.7806 0.7806 0.6668 0.8166 0.8166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.31299414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93179811 PAW double counting = 19148.00394593 -19003.62796637 entropy T*S EENTRO = 0.03908450 eigenvalues EBANDS = -2134.76569183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14598946 eV energy without entropy = -383.18507396 energy(sigma->0) = -383.15901762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2559422E-04 (-0.1102713E-06) number of electron 183.9999945 magnetization augmentation part 6.1659874 magnetization Broyden mixing: rms(total) = 0.12214E-03 rms(broyden)= 0.12198E-03 rms(prec ) = 0.13170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8029 8.7144 6.6796 4.1523 2.6286 2.6286 1.7486 1.7070 1.7070 1.3108 1.3108 1.1627 1.1627 1.1441 0.9767 0.9767 0.4868 0.8161 0.8161 0.9601 0.9601 0.8862 0.8862 0.7843 0.7843 0.6661 0.8176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.32238901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93189827 PAW double counting = 19148.07338916 -19003.69741965 entropy T*S EENTRO = 0.03908212 eigenvalues EBANDS = -2134.75641029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14601505 eV energy without entropy = -383.18509718 energy(sigma->0) = -383.15904243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1062851E-04 (-0.5536458E-07) number of electron 183.9999945 magnetization augmentation part 6.1659878 magnetization Broyden mixing: rms(total) = 0.47865E-04 rms(broyden)= 0.47799E-04 rms(prec ) = 0.53030E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8102 8.7617 6.9072 4.4116 2.7457 2.4756 1.9426 1.9426 1.3847 1.3847 1.1518 1.1518 1.3424 1.2457 1.2457 1.0437 1.0437 0.4868 0.8164 0.8164 0.9005 0.9005 0.9479 0.7732 0.7732 0.6666 0.8061 0.8061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.32625253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93192459 PAW double counting = 19148.13039945 -19003.75443277 entropy T*S EENTRO = 0.03908742 eigenvalues EBANDS = -2134.75258619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14602568 eV energy without entropy = -383.18511310 energy(sigma->0) = -383.15905482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4858110E-05 (-0.5265241E-07) number of electron 183.9999945 magnetization augmentation part 6.1659878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14825.34412875 -Hartree energ DENC = -21181.32485738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93181825 PAW double counting = 19148.13855850 -19003.76257189 entropy T*S EENTRO = 0.03908819 eigenvalues EBANDS = -2134.75390056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14603054 eV energy without entropy = -383.18511873 energy(sigma->0) = -383.15905993 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5151 2 -57.3873 3 -57.9375 4 -57.6495 5 -57.3852 6 -58.0227 7 -92.9657 8 -93.4688 9 -93.0108 10 -92.7752 11 -92.6969 12 -93.1946 13 -93.5487 14 -93.1696 15 -92.6563 16 -92.9878 17 -79.3514 18 -79.6314 19 -80.3983 20 -80.2004 21 -79.5956 22 -79.9046 23 -80.5349 24 -80.3180 25 -71.9370 26 -72.1009 27 -72.1810 28 -72.0007 29 -72.5298 30 -72.1191 31 -41.6788 32 -41.5654 33 -43.4119 34 -41.2096 35 -41.1707 36 -41.2842 37 -41.7194 38 -41.7587 39 -41.6854 40 -44.7681 41 -44.7418 42 -39.6121 43 -39.7957 44 -39.7237 45 -39.9037 46 -39.6322 47 -39.7971 48 -42.8427 49 -42.9005 50 -43.1561 51 -42.9703 52 -41.7946 53 -41.7317 54 -43.6060 55 -41.4809 56 -41.3771 57 -41.4399 58 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-5.7563 2.00002 89 -5.6362 2.00057 90 -5.3343 2.06999 91 -5.2673 2.03745 92 -5.2103 1.89197 93 -0.8533 -0.00000 94 -0.7282 -0.00000 95 -0.4271 -0.00000 96 -0.2872 -0.00000 97 -0.1802 -0.00000 98 -0.1293 -0.00000 99 -0.0401 -0.00000 100 -0.0068 -0.00000 101 0.1725 -0.00000 102 0.2422 -0.00000 103 0.2548 0.00000 104 0.3418 0.00000 105 0.3910 0.00000 106 0.4106 0.00000 107 0.5159 0.00000 108 0.5326 0.00000 109 0.5439 0.00000 110 0.6206 0.00000 111 0.6393 0.00000 112 0.6839 0.00000 113 0.6973 0.00000 114 0.7110 0.00000 115 0.7670 0.00000 116 0.7930 0.00000 117 0.8155 0.00000 118 0.8339 0.00000 119 0.8556 0.00000 120 0.8790 0.00000 121 0.9032 0.00000 122 0.9252 0.00000 123 0.9808 0.00000 124 1.0458 0.00000 125 1.0673 0.00000 126 1.0936 0.00000 127 1.1046 0.00000 128 1.1233 0.00000 129 1.1611 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.532 17.993 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005 0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002 -0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426 -0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010 -0.010 -0.013 -0.003 8.434 -0.002 0.005 -18.637 0.003 0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.622 total augmentation occupancy for first ion, spin component: 1 7.318 -3.111 0.092 0.193 -0.023 0.014 0.030 -0.004 -3.111 1.350 -0.071 -0.153 0.030 -0.008 -0.017 0.003 0.092 -0.071 1.593 -0.001 -0.009 0.138 -0.003 0.005 0.193 -0.153 -0.001 1.590 0.002 -0.003 0.132 -0.002 -0.023 0.030 -0.009 0.002 1.619 0.005 -0.002 0.126 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.004 0.003 0.005 -0.002 0.126 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4796.10207 4340.06295 5689.16672 621.74174 -471.67500 1232.29668 Hartree 6777.61420 6454.35426 7949.36345 549.62648 -407.48686 1202.57760 E(xc) -724.57893 -724.85232 -724.83485 0.21379 -0.37368 -0.21558 Local -13559.44750-12781.09757-15612.78090 -1168.49800 859.30190 -2440.89400 n-local -66.33285 -63.33730 -64.64524 -1.51771 1.77609 -0.77306 augment 10.90051 10.22497 10.02299 -0.22475 1.33835 -0.03866 Kinetic 2747.98863 2743.53687 2732.11430 -1.32477 18.65154 8.30813 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.9911353 -8.3453998 -8.8307836 0.0167859 1.5323428 1.2611130 in kB -0.8885204 -1.4856456 -1.5720535 0.0029882 0.2727872 0.2245030 external PRESSURE = -1.3154065 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.106E+03 -.319E+02 -.106E+03 -.105E+03 0.306E+02 0.103E+03 -.131E+01 0.134E+01 0.315E+01 -.302E-04 -.103E-04 0.231E-04 0.603E+02 0.186E+03 0.269E+02 -.599E+02 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-.280E+02 -.585E+02 -.565E+02 0.294E+02 0.665E+02 0.585E+02 -.120E+01 -.728E+01 -.180E+01 -.152E-04 -.128E-03 -.269E-04 -.776E+02 0.582E+02 -.454E+02 0.840E+02 -.628E+02 0.471E+02 -.592E+01 0.431E+01 -.154E+01 -.935E-04 0.686E-04 -.335E-04 -.702E+02 0.126E+02 0.653E+02 0.749E+02 -.112E+02 -.698E+02 -.499E+01 -.144E+01 0.470E+01 -.192E-04 0.616E-05 0.327E-04 -.349E+02 0.846E+02 -.312E+02 0.367E+02 -.900E+02 0.352E+02 -.186E+01 0.544E+01 -.411E+01 -.819E-05 0.436E-04 -.140E-04 ----------------------------------------------------------------------------------------------- 0.367E+02 -.537E+02 -.320E+02 -.853E-13 -.128E-12 0.711E-14 -.367E+02 0.536E+02 0.320E+02 0.290E-03 -.129E-02 0.764E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51008 10.52779 4.93450 -0.282223 0.064363 -0.042905 8.07892 7.91851 4.22157 -0.036179 -0.034647 -0.014468 4.16830 9.10428 3.45560 0.005638 -0.005237 -0.012407 19.47375 12.85414 7.25445 -0.279873 -0.499146 0.069407 16.68213 11.63150 7.57264 0.304133 -0.014868 -0.279969 17.81215 15.51100 7.23379 -0.094910 0.107522 0.017819 8.10202 9.77671 4.30401 0.070214 0.038779 0.022086 5.11094 10.70218 3.72750 -0.078232 -0.014952 -0.036921 10.80650 10.76122 5.44434 -0.187859 -0.085877 -0.260147 13.37889 9.40827 5.27779 0.323516 0.672023 0.477016 11.27566 8.41135 7.33056 -0.063136 -0.032917 -0.131418 18.28401 11.52707 6.62961 -0.261790 0.255787 0.109192 19.26732 14.55861 6.55671 -0.069527 -0.234580 0.180418 19.05183 8.43238 6.48994 -0.064831 -0.119478 -0.673386 17.08694 6.44438 5.44324 -0.729233 -0.357220 -1.088778 16.92083 7.35647 8.35999 -0.015133 -0.567564 -0.624323 8.50041 10.41056 2.83141 -0.039602 0.003771 -0.048476 9.24093 10.23407 5.40011 0.381378 0.140233 0.194160 5.84450 11.23875 2.31818 0.078258 -0.095640 0.163979 4.03841 11.90773 4.14933 0.320985 0.102947 -0.162103 17.93676 11.70928 5.02000 0.208873 0.160741 -0.148025 18.85764 10.00597 6.89121 0.032102 0.300548 0.169297 19.13918 14.30251 4.91511 -0.008726 0.025687 -0.210859 20.64896 15.43830 6.77472 0.331351 0.576970 0.290682 11.80721 9.45284 6.02345 0.350488 0.115764 -0.256387 10.42942 9.19652 8.59782 -0.103255 -0.111719 -0.038547 13.83532 11.08370 5.11553 -1.056387 -0.501419 0.667238 17.65004 7.42656 6.72700 0.324372 0.710813 1.447730 17.98825 7.72099 9.65502 -0.433572 -0.310675 -0.294997 18.10040 5.18267 4.85323 0.385415 -0.134133 -0.115406 6.16946 9.96073 5.81692 -0.024367 -0.002248 0.009504 6.75971 11.54420 5.29033 0.017463 -0.046032 -0.017961 7.75144 10.84853 2.37681 -0.010596 0.007371 -0.027875 7.92185 7.45991 5.20693 -0.013703 -0.015526 0.056987 9.02979 7.53910 3.82123 0.038401 0.013028 -0.012409 7.28008 7.57899 3.55019 -0.079589 -0.096059 -0.070218 3.37164 9.23052 2.70448 0.026079 -0.020584 0.031049 3.70257 8.75760 4.39367 0.006472 0.005602 -0.052377 4.83829 8.30208 3.10540 -0.040146 0.046277 0.012776 5.28841 11.68707 1.66715 -0.114037 0.089061 -0.124122 3.19930 11.64611 4.53974 -0.332374 -0.097582 0.150994 11.27593 11.17515 4.08408 -0.146748 -0.084216 0.140346 10.86422 11.93070 6.37094 -0.041230 -0.010771 0.031938 14.31081 8.62592 6.13897 -0.033203 -0.206056 0.099707 13.45766 8.88241 3.91980 -0.118357 -0.369405 -0.565750 10.34015 7.40196 6.76344 -0.049850 -0.069019 0.035935 12.48756 7.76202 7.89390 0.077320 -0.018778 0.019234 9.47480 9.50964 8.43991 0.020629 0.043118 0.061008 10.91721 9.78981 9.25892 0.007829 0.114555 0.090695 14.68779 11.40907 4.73538 1.259113 0.202792 -0.829429 13.61829 11.66646 5.91264 -0.116070 0.219027 0.387395 19.32516 12.86394 8.34806 0.027783 0.121785 0.027276 20.50935 12.53057 7.09933 0.231163 0.009602 -0.146772 18.33651 12.50458 4.60173 -0.080895 -0.146231 0.132209 16.78832 11.62263 8.64851 0.182651 0.074372 0.622462 16.15704 10.72395 7.31290 -0.604380 -0.510076 -0.176717 16.06900 12.48343 7.28758 -0.185910 0.298693 -0.108631 17.78088 16.51787 6.79197 -0.003222 0.065382 -0.024869 17.86280 15.63465 8.32627 0.050369 -0.026769 0.026473 16.84991 15.03266 7.00778 -0.024878 -0.092314 -0.034702 19.32764 15.05378 4.33081 -0.007399 0.000299 -0.027917 20.66312 16.10012 7.49263 0.006065 -0.230770 -0.289110 19.36251 8.33835 5.01702 0.030424 -0.038857 0.207473 20.21266 7.99798 7.29065 0.168254 -0.186019 0.158110 15.81545 5.79621 5.91728 0.168708 0.105374 0.024944 16.81612 7.29770 4.22325 0.084151 -0.159694 0.284673 15.80435 8.32063 8.46865 -0.100766 0.168005 0.027672 16.40560 5.94990 8.51739 0.113304 0.224163 0.018851 18.15716 8.68107 9.88260 0.166797 0.678352 0.240559 18.79092 7.14786 9.85132 0.406722 -0.268234 0.115751 18.84100 5.39813 4.17840 -0.230746 -0.053287 0.215454 18.38019 4.40573 5.45379 -0.043485 0.105793 -0.090122 ----------------------------------------------------------------------------------- total drift: 0.004123 -0.042180 0.001175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1460305377 eV energy without entropy= -383.1851187294 energy(sigma->0) = -383.15905993 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.499 0.013 2.184 2 0.673 1.510 0.017 2.200 3 0.671 1.501 0.017 2.190 4 0.672 1.497 0.013 2.183 5 0.676 1.531 0.018 2.226 6 0.672 1.508 0.017 2.197 7 0.670 0.972 0.341 1.983 8 0.672 0.959 0.318 1.949 9 0.678 0.961 0.267 1.906 10 0.682 0.990 0.237 1.909 11 0.679 0.987 0.240 1.907 12 0.666 0.961 0.335 1.962 13 0.673 0.973 0.330 1.977 14 0.674 0.968 0.278 1.919 15 0.678 0.989 0.250 1.916 16 0.680 0.973 0.228 1.881 17 1.244 2.950 0.010 4.205 18 1.238 2.972 0.005 4.215 19 1.241 2.955 0.010 4.206 20 1.245 2.949 0.011 4.204 21 1.244 2.946 0.010 4.200 22 1.234 2.982 0.004 4.220 23 1.242 2.955 0.010 4.207 24 1.245 2.947 0.010 4.202 25 0.972 2.201 0.006 3.179 26 0.961 2.246 0.014 3.220 27 0.969 2.245 0.015 3.229 28 0.975 2.199 0.006 3.180 29 0.964 2.253 0.015 3.231 30 0.964 2.230 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.162 41 0.157 0.006 0.000 0.164 42 0.150 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.153 45 0.156 0.001 0.000 0.156 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.168 0.005 0.000 0.173 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.166 0.002 0.000 0.168 56 0.165 0.002 0.000 0.168 57 0.165 0.002 0.000 0.167 58 0.162 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.162 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.151 0.001 0.000 0.151 64 0.154 0.001 0.000 0.155 65 0.150 0.001 0.000 0.151 66 0.149 0.001 0.000 0.150 67 0.153 0.001 0.000 0.154 68 0.150 0.001 0.000 0.151 69 0.165 0.004 0.000 0.170 70 0.164 0.004 0.000 0.168 71 0.159 0.004 0.000 0.163 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.15 55.92 3.07 92.14 total amount of memory used by VASP MPI-rank0 563030. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 710.501 User time (sec): 640.403 System time (sec): 70.098 Elapsed time (sec): 712.311 Maximum memory used (kb): 1305472. Average memory used (kb): N/A Minor page faults: 377446 Major page faults: 0 Voluntary context switches: 12791