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 02:24:00 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 0.218 0.526 0.331- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.548 0.583 0.488- 56 1.10 57 1.10 55 1.10 12 1.86 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.473 0.364- 45 1.50 44 1.50 27 1.73 25 1.75 11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.604 0.576 0.434- 22 1.65 21 1.65 4 1.86 5 1.86 13 0.640 0.726 0.436- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.568 0.322 0.359- 66 1.48 65 1.49 30 1.73 28 1.75 16 0.563 0.368 0.555- 68 1.49 67 1.50 29 1.72 28 1.77 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.360- 7 1.65 9 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.599 0.584 0.325- 54 0.98 12 1.65 22 0.622 0.501 0.458- 14 1.64 12 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.67 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.407- 10 1.75 9 1.75 11 1.75 26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.73 27 0.470 0.555 0.365- 51 1.02 50 1.02 10 1.73 28 0.587 0.371 0.448- 14 1.74 15 1.75 16 1.77 29 0.598 0.386 0.641- 70 1.01 69 1.01 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.11 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.114 0.461 0.182- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.303- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.49 44 0.477 0.423 0.418- 10 1.50 45 0.455 0.455 0.267- 10 1.50 46 0.347 0.372 0.450- 11 1.49 47 0.418 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.496 0.568 0.326- 27 1.02 51 0.475 0.577 0.426- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.677 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.547 0.573 0.560- 5 1.10 56 0.529 0.543 0.456- 5 1.10 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.687 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.560 0.364 0.280- 15 1.48 67 0.526 0.417 0.561- 16 1.50 68 0.545 0.298 0.566- 16 1.49 69 0.604 0.435 0.656- 29 1.01 70 0.625 0.357 0.655- 29 1.01 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 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) 0.218323330 0.526297160 0.331238970 0.270300550 0.396125070 0.282466510 0.140095750 0.455063750 0.232530020 0.642746720 0.640029470 0.481368150 0.548178200 0.583220730 0.487822800 0.591943060 0.776611620 0.481298390 0.272253400 0.489326760 0.289478330 0.171635660 0.534763970 0.250262040 0.363625780 0.538674510 0.365323560 0.451765810 0.473214450 0.364125810 0.377923160 0.421104930 0.490245870 0.604039680 0.576379950 0.434313910 0.639552430 0.726318090 0.436399670 0.632780710 0.422955990 0.429916600 0.567807430 0.321739040 0.359463970 0.562769910 0.367502360 0.554851930 0.284813850 0.522269860 0.191556470 0.312125370 0.509713040 0.360345140 0.196123310 0.560765900 0.156016270 0.136262500 0.595849700 0.277326810 0.599498060 0.584310680 0.325049580 0.622327350 0.500786570 0.457694590 0.635181450 0.715372960 0.326063520 0.687138180 0.767665840 0.452135860 0.397687640 0.475141150 0.407486970 0.348868790 0.459143020 0.575605020 0.470042890 0.555040890 0.364846490 0.587334220 0.370791220 0.447794660 0.598124540 0.386365620 0.641140120 0.602733860 0.258806540 0.321906450 0.206713480 0.497673400 0.389731160 0.226192210 0.577136950 0.355416920 0.259340190 0.542501540 0.160859750 0.265136010 0.373096050 0.348266090 0.302013180 0.377063880 0.255705700 0.243524920 0.379039880 0.237760740 0.113583410 0.461267920 0.182486670 0.124556010 0.437345220 0.294721630 0.162493990 0.415248400 0.208937060 0.177603160 0.583732330 0.112772280 0.107883640 0.583466480 0.303343200 0.380050190 0.558449290 0.275606180 0.362639420 0.597293560 0.426577140 0.476885390 0.422713340 0.418133380 0.454852520 0.455183500 0.267481240 0.346607510 0.372196560 0.449722430 0.417559090 0.387178070 0.529088940 0.317245980 0.475711590 0.564350740 0.364945020 0.489660140 0.619453670 0.496496740 0.567755120 0.325513210 0.474749510 0.576606960 0.425670480 0.637778690 0.640994470 0.554200040 0.676580860 0.621099070 0.469003990 0.612191860 0.626046100 0.302237060 0.547052550 0.573023820 0.559998860 0.529312520 0.542738870 0.456118130 0.531893700 0.631147260 0.473069830 0.591191020 0.827042640 0.451865500 0.593983360 0.782185150 0.554238270 0.559863360 0.752541550 0.466107460 0.643219840 0.752758550 0.288110680 0.687478300 0.802664560 0.496846140 0.644208710 0.418084900 0.333220500 0.671905640 0.402809020 0.484732630 0.526122560 0.289726550 0.392406700 0.559671830 0.364472760 0.280184520 0.525520140 0.417052240 0.561335280 0.545485160 0.298109570 0.566280270 0.604413020 0.434689550 0.656411880 0.624849650 0.357348490 0.654588920 0.627497740 0.270078840 0.277769170 0.612382170 0.221017970 0.363409180 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) 0.21832333 0.52629716 0.33123897 0.27030055 0.39612507 0.28246651 0.14009575 0.45506375 0.23253002 0.64274672 0.64002947 0.48136815 0.54817820 0.58322073 0.48782280 0.59194306 0.77661162 0.48129839 0.27225340 0.48932676 0.28947833 0.17163566 0.53476397 0.25026204 0.36362578 0.53867451 0.36532356 0.45176581 0.47321445 0.36412581 0.37792316 0.42110493 0.49024587 0.60403968 0.57637995 0.43431391 0.63955243 0.72631809 0.43639967 0.63278071 0.42295599 0.42991660 0.56780743 0.32173904 0.35946397 0.56276991 0.36750236 0.55485193 0.28481385 0.52226986 0.19155647 0.31212537 0.50971304 0.36034514 0.19612331 0.56076590 0.15601627 0.13626250 0.59584970 0.27732681 0.59949806 0.58431068 0.32504958 0.62232735 0.50078657 0.45769459 0.63518145 0.71537296 0.32606352 0.68713818 0.76766584 0.45213586 0.39768764 0.47514115 0.40748697 0.34886879 0.45914302 0.57560502 0.47004289 0.55504089 0.36484649 0.58733422 0.37079122 0.44779466 0.59812454 0.38636562 0.64114012 0.60273386 0.25880654 0.32190645 0.20671348 0.49767340 0.38973116 0.22619221 0.57713695 0.35541692 0.25934019 0.54250154 0.16085975 0.26513601 0.37309605 0.34826609 0.30201318 0.37706388 0.25570570 0.24352492 0.37903988 0.23776074 0.11358341 0.46126792 0.18248667 0.12455601 0.43734522 0.29472163 0.16249399 0.41524840 0.20893706 0.17760316 0.58373233 0.11277228 0.10788364 0.58346648 0.30334320 0.38005019 0.55844929 0.27560618 0.36263942 0.59729356 0.42657714 0.47688539 0.42271334 0.41813338 0.45485252 0.45518350 0.26748124 0.34660751 0.37219656 0.44972243 0.41755909 0.38717807 0.52908894 0.31724598 0.47571159 0.56435074 0.36494502 0.48966014 0.61945367 0.49649674 0.56775512 0.32551321 0.47474951 0.57660696 0.42567048 0.63777869 0.64099447 0.55420004 0.67658086 0.62109907 0.46900399 0.61219186 0.62604610 0.30223706 0.54705255 0.57302382 0.55999886 0.52931252 0.54273887 0.45611813 0.53189370 0.63114726 0.47306983 0.59119102 0.82704264 0.45186550 0.59398336 0.78218515 0.55423827 0.55986336 0.75254155 0.46610746 0.64321984 0.75275855 0.28811068 0.68747830 0.80266456 0.49684614 0.64420871 0.41808490 0.33322050 0.67190564 0.40280902 0.48473263 0.52612256 0.28972655 0.39240670 0.55967183 0.36447276 0.28018452 0.52552014 0.41705224 0.56133528 0.54548516 0.29810957 0.56628027 0.60441302 0.43468955 0.65641188 0.62484965 0.35734849 0.65458892 0.62749774 0.27007884 0.27776917 0.61238217 0.22101797 0.36340918 position of ions in cartesian coordinates (Angst): 6.54969990 10.52594320 4.96858455 8.10901650 7.92250140 4.23699765 4.20287250 9.10127500 3.48795030 19.28240160 12.80058940 7.22052225 16.44534600 11.66441460 7.31734200 17.75829180 15.53223240 7.21947585 8.16760200 9.78653520 4.34217495 5.14906980 10.69527940 3.75393060 10.90877340 10.77349020 5.47985340 13.55297430 9.46428900 5.46188715 11.33769480 8.42209860 7.35368805 18.12119040 11.52759900 6.51470865 19.18657290 14.52636180 6.54599505 18.98342130 8.45911980 6.44874900 17.03422290 6.43478080 5.39195955 16.88309730 7.35004720 8.32277895 8.54441550 10.44539720 2.87334705 9.36376110 10.19426080 5.40517710 5.88369930 11.21531800 2.34024405 4.08787500 11.91699400 4.15990215 17.98494180 11.68621360 4.87574370 18.66982050 10.01573140 6.86541885 19.05544350 14.30745920 4.89095280 20.61414540 15.35331680 6.78203790 11.93062920 9.50282300 6.11230455 10.46606370 9.18286040 8.63407530 14.10128670 11.10081780 5.47269735 17.62002660 7.41582440 6.71691990 17.94373620 7.72731240 9.61710180 18.08201580 5.17613080 4.82859675 6.20140440 9.95346800 5.84596740 6.78576630 11.54273900 5.33125380 7.78020570 10.85003080 2.41289625 7.95408030 7.46192100 5.22399135 9.06039540 7.54127760 3.83558550 7.30574760 7.58079760 3.56641110 3.40750230 9.22535840 2.73730005 3.73668030 8.74690440 4.42082445 4.87481970 8.30496800 3.13405590 5.32809480 11.67464660 1.69158420 3.23650920 11.66932960 4.55014800 11.40150570 11.16898580 4.13409270 10.87918260 11.94587120 6.39865710 14.30656170 8.45426680 6.27200070 13.64557560 9.10367000 4.01221860 10.39822530 7.44393120 6.74583645 12.52677270 7.74356140 7.93633410 9.51737940 9.51423180 8.46526110 10.94835060 9.79320280 9.29180505 14.89490220 11.35510240 4.88269815 14.24248530 11.53213920 6.38505720 19.13336070 12.81988940 8.31300060 20.29742580 12.42198140 7.03505985 18.36575580 12.52092200 4.53355590 16.41157650 11.46047640 8.39998290 15.87937560 10.85477740 6.84177195 15.95681100 12.62294520 7.09604745 17.73573060 16.54085280 6.77798250 17.81950080 15.64370300 8.31357405 16.79590080 15.05083100 6.99161190 19.29659520 15.05517100 4.32166020 20.62434900 16.05329120 7.45269210 19.32626130 8.36169800 4.99830750 20.15716920 8.05618040 7.27098945 15.78367680 5.79453100 5.88610050 16.79015490 7.28945520 4.20276780 15.76560420 8.34104480 8.42002920 16.36455480 5.96219140 8.49420405 18.13239060 8.69379100 9.84617820 18.74548950 7.14696980 9.81883380 18.82493220 5.40157680 4.16653755 18.37146510 4.42035940 5.45113770 -------------------------------------------------------------------------------------------------------- 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 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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 2402 Maximum index for augmentation-charges 1419 (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) : 0.1451716E+04 (-0.4423993E+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 = 15088.57409387 -Hartree energ DENC = -20603.24646513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40648397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02625527 eigenvalues EBANDS = -1103.84210017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.71570945 eV energy without entropy = 1451.74196472 energy(sigma->0) = 1451.72446121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223392E+04 (-0.1147317E+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 = 15088.57409387 -Hartree energ DENC = -20603.24646513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40648397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05245675 eigenvalues EBANDS = -2327.31271116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.32381049 eV energy without entropy = 228.27135374 energy(sigma->0) = 228.30632491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5897160E+03 (-0.5862618E+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 = 15088.57409387 -Hartree energ DENC = -20603.24646513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40648397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02573847 eigenvalues EBANDS = -2917.00200860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.39220524 eV energy without entropy = -361.41794371 energy(sigma->0) = -361.40078473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7156894E+02 (-0.7130171E+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 = 15088.57409387 -Hartree energ DENC = -20603.24646513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40648397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03802931 eigenvalues EBANDS = -2988.58324003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.96114583 eV energy without entropy = -432.99917514 energy(sigma->0) = -432.97382227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1617626E+01 (-0.1614990E+01) number of electron 183.9999978 magnetization augmentation part 8.2811271 magnetization Broyden mixing: rms(total) = 0.42654E+01 rms(broyden)= 0.42630E+01 rms(prec ) = 0.44249E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -20603.24646513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.40648397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03853135 eigenvalues EBANDS = -2990.20136778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.57877154 eV energy without entropy = -434.61730289 energy(sigma->0) = -434.59161532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4580850E+02 (-0.1475015E+02) number of electron 183.9999974 magnetization augmentation part 6.3893260 magnetization Broyden mixing: rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01 rms(prec ) = 0.21208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1534 1.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21031.25973003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.63307806 PAW double counting = 10140.24801194 -9994.75948722 entropy T*S EENTRO = 0.03270023 eigenvalues EBANDS = -2536.48064692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.77027447 eV energy without entropy = -388.80297470 energy(sigma->0) = -388.78117455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3462961E+01 (-0.1299612E+01) number of electron 183.9999974 magnetization augmentation part 6.0997065 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 1.2906 1.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21174.39218696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.81586761 PAW double counting = 15072.02181500 -14927.26483669 entropy T*S EENTRO = 0.01613202 eigenvalues EBANDS = -2397.31990428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.30731383 eV energy without entropy = -385.32344585 energy(sigma->0) = -385.31269117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1461284E+01 (-0.1806867E+00) number of electron 183.9999973 magnetization augmentation part 6.1927850 magnetization Broyden mixing: rms(total) = 0.42422E+00 rms(broyden)= 0.42417E+00 rms(prec ) = 0.44338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4843 2.2942 1.0793 1.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21248.56467566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.79372759 PAW double counting = 17315.16211343 -17170.61948081 entropy T*S EENTRO = 0.04181058 eigenvalues EBANDS = -2325.47532449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84602988 eV energy without entropy = -383.88784047 energy(sigma->0) = -383.85996674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5457985E+00 (-0.8949670E-01) number of electron 183.9999973 magnetization augmentation part 6.1679852 magnetization Broyden mixing: rms(total) = 0.99956E-01 rms(broyden)= 0.99850E-01 rms(prec ) = 0.11978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 2.3136 1.0098 1.0098 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21334.01360669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98139426 PAW double counting = 19009.88840834 -18865.65316881 entropy T*S EENTRO = 0.02759291 eigenvalues EBANDS = -2243.34665087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30023139 eV energy without entropy = -383.32782430 energy(sigma->0) = -383.30942902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5592755E-01 (-0.1250533E-01) number of electron 183.9999974 magnetization augmentation part 6.1560360 magnetization Broyden mixing: rms(total) = 0.85606E-01 rms(broyden)= 0.85531E-01 rms(prec ) = 0.10314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2371 2.3023 1.1907 0.9174 0.8877 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21352.68666242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46450156 PAW double counting = 19068.38271172 -18924.11780080 entropy T*S EENTRO = 0.03855543 eigenvalues EBANDS = -2225.14140880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24430384 eV energy without entropy = -383.28285927 energy(sigma->0) = -383.25715565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2469667E-01 (-0.1497992E-01) number of electron 183.9999973 magnetization augmentation part 6.1546333 magnetization Broyden mixing: rms(total) = 0.76800E-01 rms(broyden)= 0.76645E-01 rms(prec ) = 0.91666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2233 2.1865 1.6577 1.1214 1.1214 0.8506 0.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21362.72790593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62953580 PAW double counting = 19071.32423325 -18927.02112637 entropy T*S EENTRO = 0.04111404 eigenvalues EBANDS = -2215.28125743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21960717 eV energy without entropy = -383.26072121 energy(sigma->0) = -383.23331185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1947507E-01 (-0.1267746E-01) number of electron 183.9999973 magnetization augmentation part 6.1548414 magnetization Broyden mixing: rms(total) = 0.91346E-01 rms(broyden)= 0.91211E-01 rms(prec ) = 0.10558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 2.0572 2.0572 1.0806 1.0806 0.6500 0.6500 0.4246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21379.52337007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88992732 PAW double counting = 19056.74168088 -18912.37716452 entropy T*S EENTRO = 0.04125477 eigenvalues EBANDS = -2198.78825995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20013210 eV energy without entropy = -383.24138687 energy(sigma->0) = -383.21388369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1469684E-01 (-0.1836297E-01) number of electron 183.9999973 magnetization augmentation part 6.1547434 magnetization Broyden mixing: rms(total) = 0.41302E-01 rms(broyden)= 0.40915E-01 rms(prec ) = 0.54670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 2.4420 2.4420 1.1100 1.1100 0.9074 0.5696 0.4702 0.4702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21386.26439074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00411570 PAW double counting = 19051.25088010 -18906.87590123 entropy T*S EENTRO = 0.04146903 eigenvalues EBANDS = -2192.15740759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18543526 eV energy without entropy = -383.22690429 energy(sigma->0) = -383.19925827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1005821E-01 (-0.2229578E-02) number of electron 183.9999973 magnetization augmentation part 6.1510246 magnetization Broyden mixing: rms(total) = 0.32993E-01 rms(broyden)= 0.32901E-01 rms(prec ) = 0.42606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 2.6751 2.6751 1.1110 1.1110 0.9013 0.9013 0.8157 0.4129 0.4129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21404.34906592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30096485 PAW double counting = 19048.80943581 -18904.40019460 entropy T*S EENTRO = 0.03991527 eigenvalues EBANDS = -2174.39223193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17537705 eV energy without entropy = -383.21529232 energy(sigma->0) = -383.18868214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1092859E-02 (-0.1439687E-02) number of electron 183.9999973 magnetization augmentation part 6.1489978 magnetization Broyden mixing: rms(total) = 0.16786E-01 rms(broyden)= 0.16755E-01 rms(prec ) = 0.24082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 3.2745 2.5276 1.1679 1.1679 0.9882 0.9882 1.0086 0.6079 0.4247 0.4247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21417.29861280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46874535 PAW double counting = 19034.96798874 -18890.54366043 entropy T*S EENTRO = 0.03956990 eigenvalues EBANDS = -2161.62630013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17646990 eV energy without entropy = -383.21603981 energy(sigma->0) = -383.18965987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8133439E-02 (-0.4708572E-03) number of electron 183.9999973 magnetization augmentation part 6.1481300 magnetization Broyden mixing: rms(total) = 0.14662E-01 rms(broyden)= 0.14648E-01 rms(prec ) = 0.19431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 4.3535 2.4913 2.0962 1.1344 1.1344 0.9258 0.9258 0.9844 0.5922 0.4246 0.4246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21427.40528541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54930884 PAW double counting = 19010.35210807 -18865.91479895 entropy T*S EENTRO = 0.03931893 eigenvalues EBANDS = -2151.62105429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18460334 eV energy without entropy = -383.22392227 energy(sigma->0) = -383.19770965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1311190E-01 (-0.6716019E-03) number of electron 183.9999973 magnetization augmentation part 6.1482771 magnetization Broyden mixing: rms(total) = 0.14959E-01 rms(broyden)= 0.14898E-01 rms(prec ) = 0.17221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 4.7817 2.4457 2.4281 0.9621 0.9621 1.1326 1.1326 0.9940 0.7488 0.6581 0.4255 0.4255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21438.89784258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62544268 PAW double counting = 18991.69963525 -18847.25714854 entropy T*S EENTRO = 0.03988196 eigenvalues EBANDS = -2140.22348347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19771524 eV energy without entropy = -383.23759720 energy(sigma->0) = -383.21100923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7273587E-02 (-0.2060722E-03) number of electron 183.9999973 magnetization augmentation part 6.1483559 magnetization Broyden mixing: rms(total) = 0.92252E-02 rms(broyden)= 0.92205E-02 rms(prec ) = 0.10528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 5.0606 2.4733 2.4733 1.0680 1.0680 1.1273 1.1273 0.9953 0.7535 0.7535 0.4244 0.4244 0.5254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21441.74762734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63585403 PAW double counting = 18993.20370575 -18848.76262677 entropy T*S EENTRO = 0.03947122 eigenvalues EBANDS = -2137.38956519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20498883 eV energy without entropy = -383.24446005 energy(sigma->0) = -383.21814590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5591153E-02 (-0.4232199E-04) number of electron 183.9999973 magnetization augmentation part 6.1479210 magnetization Broyden mixing: rms(total) = 0.70741E-02 rms(broyden)= 0.70733E-02 rms(prec ) = 0.82061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 5.8570 2.7653 2.5007 1.2899 1.2899 1.1541 0.9229 0.9229 0.9787 0.9787 0.7534 0.4252 0.4252 0.5956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21443.09805843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63733436 PAW double counting = 18998.99139767 -18854.55115199 entropy T*S EENTRO = 0.03947668 eigenvalues EBANDS = -2136.04537774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21057998 eV energy without entropy = -383.25005667 energy(sigma->0) = -383.22373888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7199884E-02 (-0.5581661E-04) number of electron 183.9999973 magnetization augmentation part 6.1479087 magnetization Broyden mixing: rms(total) = 0.24951E-02 rms(broyden)= 0.24720E-02 rms(prec ) = 0.32767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5398 6.5357 2.9730 2.3428 1.9483 1.1776 1.1776 1.0648 1.0648 0.8735 0.8735 0.4252 0.4252 0.8712 0.7532 0.5909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21444.80737211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63096327 PAW double counting = 19005.78047863 -18861.33902560 entropy T*S EENTRO = 0.03937017 eigenvalues EBANDS = -2134.33799370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21777987 eV energy without entropy = -383.25715004 energy(sigma->0) = -383.23090326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4859309E-02 (-0.3244347E-04) number of electron 183.9999973 magnetization augmentation part 6.1479267 magnetization Broyden mixing: rms(total) = 0.33671E-02 rms(broyden)= 0.33600E-02 rms(prec ) = 0.38759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5724 6.7403 3.3098 2.2375 2.2375 1.3023 1.3023 1.0370 1.0370 0.9552 0.9552 0.9059 0.9059 0.7958 0.4252 0.4252 0.5867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21445.44090395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62179582 PAW double counting = 19008.92702340 -18864.48397393 entropy T*S EENTRO = 0.03927828 eigenvalues EBANDS = -2133.70165826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22263918 eV energy without entropy = -383.26191746 energy(sigma->0) = -383.23573194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3116308E-02 (-0.1611110E-04) number of electron 183.9999973 magnetization augmentation part 6.1477605 magnetization Broyden mixing: rms(total) = 0.17408E-02 rms(broyden)= 0.17371E-02 rms(prec ) = 0.20390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6465 7.4535 3.9017 2.4303 2.4303 1.3180 1.3180 1.0851 1.0851 1.0022 1.0022 1.0008 0.8855 0.8855 0.7518 0.5895 0.4252 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21445.77917199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61836557 PAW double counting = 19011.62087233 -18867.17826593 entropy T*S EENTRO = 0.03930235 eigenvalues EBANDS = -2133.36265728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22575548 eV energy without entropy = -383.26505783 energy(sigma->0) = -383.23885627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1695157E-02 (-0.8523985E-05) number of electron 183.9999973 magnetization augmentation part 6.1476124 magnetization Broyden mixing: rms(total) = 0.87743E-03 rms(broyden)= 0.87398E-03 rms(prec ) = 0.10530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6929 7.6671 4.3572 2.4736 2.4736 1.6220 1.6220 0.9887 0.9887 1.1905 1.1105 1.1105 0.8814 0.8814 0.8872 0.7782 0.4252 0.4252 0.5891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.02610970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61576735 PAW double counting = 19011.67471941 -18867.23214701 entropy T*S EENTRO = 0.03929217 eigenvalues EBANDS = -2133.11477233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22745064 eV energy without entropy = -383.26674281 energy(sigma->0) = -383.24054803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.9081395E-03 (-0.3291250E-05) number of electron 183.9999973 magnetization augmentation part 6.1476427 magnetization Broyden mixing: rms(total) = 0.47621E-03 rms(broyden)= 0.47558E-03 rms(prec ) = 0.59666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7271 8.2062 4.7055 2.5959 2.5959 1.6380 1.6380 1.1867 1.1867 1.2490 1.0041 1.0041 0.8749 0.8749 0.9269 0.9269 0.4252 0.4252 0.7607 0.5891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.09457938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61418744 PAW double counting = 19009.91836471 -18865.47588292 entropy T*S EENTRO = 0.03928043 eigenvalues EBANDS = -2133.04552853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22835878 eV energy without entropy = -383.26763921 energy(sigma->0) = -383.24145226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3766544E-03 (-0.1431149E-05) number of electron 183.9999973 magnetization augmentation part 6.1477143 magnetization Broyden mixing: rms(total) = 0.38670E-03 rms(broyden)= 0.38616E-03 rms(prec ) = 0.45657E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7024 8.2335 4.8086 2.6108 2.6108 1.6162 1.6162 1.3146 1.3146 0.9874 0.9874 1.1246 0.8782 0.8782 0.9628 0.9628 0.9445 0.4252 0.4252 0.7574 0.5892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.12771034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61322531 PAW double counting = 19008.87998947 -18864.43736237 entropy T*S EENTRO = 0.03928575 eigenvalues EBANDS = -2133.01196272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22873544 eV energy without entropy = -383.26802118 energy(sigma->0) = -383.24183069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1198664E-03 (-0.4242395E-06) number of electron 183.9999973 magnetization augmentation part 6.1477061 magnetization Broyden mixing: rms(total) = 0.29509E-03 rms(broyden)= 0.29499E-03 rms(prec ) = 0.35289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7606 8.4839 5.2206 2.7184 2.7184 2.0782 2.0782 1.2737 1.2737 1.1361 1.1361 1.0551 1.0551 0.4252 0.4252 0.8943 0.8943 0.9693 0.9693 0.5891 0.7692 0.8104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.13768492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61339340 PAW double counting = 19009.32872780 -18864.88612757 entropy T*S EENTRO = 0.03927974 eigenvalues EBANDS = -2133.00224321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22885530 eV energy without entropy = -383.26813504 energy(sigma->0) = -383.24194855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1647543E-03 (-0.6826559E-06) number of electron 183.9999973 magnetization augmentation part 6.1476696 magnetization Broyden mixing: rms(total) = 0.19784E-03 rms(broyden)= 0.19772E-03 rms(prec ) = 0.22960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7667 8.5389 5.6662 3.0669 2.4300 2.2385 1.5883 1.5883 1.2402 1.2402 0.4252 0.4252 1.0154 1.0154 1.1026 1.1026 1.0728 1.0728 0.8874 0.8874 0.9167 0.7582 0.5891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.16258936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61373094 PAW double counting = 19009.49262894 -18865.05017198 entropy T*S EENTRO = 0.03927524 eigenvalues EBANDS = -2132.97769331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22902006 eV energy without entropy = -383.26829529 energy(sigma->0) = -383.24211180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3378543E-04 (-0.2303484E-06) number of electron 183.9999973 magnetization augmentation part 6.1476759 magnetization Broyden mixing: rms(total) = 0.12497E-03 rms(broyden)= 0.12482E-03 rms(prec ) = 0.15400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7834 8.5568 5.9253 3.3332 2.3852 2.1406 1.8354 1.8354 1.2928 1.2928 1.3302 1.3302 1.0063 1.0063 0.4252 0.4252 1.0529 1.0529 0.8788 0.8788 0.5891 0.7634 0.8410 0.8410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.16267342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61355875 PAW double counting = 19009.32516395 -18864.88270107 entropy T*S EENTRO = 0.03927674 eigenvalues EBANDS = -2132.97747826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22905384 eV energy without entropy = -383.26833058 energy(sigma->0) = -383.24214609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4956348E-04 (-0.2114148E-06) number of electron 183.9999973 magnetization augmentation part 6.1476819 magnetization Broyden mixing: rms(total) = 0.95340E-04 rms(broyden)= 0.95135E-04 rms(prec ) = 0.11318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8028 8.6242 6.3659 3.8218 2.5228 2.2996 2.2537 1.3853 1.3853 1.3089 1.3089 0.4252 0.4252 1.0131 1.0131 1.1830 1.1830 0.8900 0.8900 0.9746 0.9215 0.9215 0.5891 0.7810 0.7810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.17024547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61358754 PAW double counting = 19009.41294912 -18864.97044813 entropy T*S EENTRO = 0.03927195 eigenvalues EBANDS = -2132.97001788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22910341 eV energy without entropy = -383.26837535 energy(sigma->0) = -383.24219405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1352691E-04 (-0.7462266E-07) number of electron 183.9999973 magnetization augmentation part 6.1476757 magnetization Broyden mixing: rms(total) = 0.78390E-04 rms(broyden)= 0.78371E-04 rms(prec ) = 0.91474E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8174 8.6782 6.4963 4.0042 2.5682 2.5682 2.0499 1.5807 1.5807 1.4186 1.4186 1.0196 1.0196 0.4252 0.4252 1.1316 1.1316 1.0706 1.0706 0.8823 0.8823 0.5891 0.9324 0.8647 0.8647 0.7620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.17706689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61367155 PAW double counting = 19009.41894813 -18864.97647435 entropy T*S EENTRO = 0.03927220 eigenvalues EBANDS = -2132.96326704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22911693 eV energy without entropy = -383.26838913 energy(sigma->0) = -383.24220767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1340735E-04 (-0.5275018E-07) number of electron 183.9999973 magnetization augmentation part 6.1476785 magnetization Broyden mixing: rms(total) = 0.55986E-04 rms(broyden)= 0.55791E-04 rms(prec ) = 0.62176E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8512 8.8056 6.9423 4.5288 2.8683 2.5441 2.1007 2.1007 1.3220 1.3220 1.3452 1.3452 0.4252 0.4252 1.0268 1.0268 1.1402 1.1402 1.0362 0.9652 0.9652 0.8809 0.8809 0.5891 0.8213 0.8213 0.7604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.18353324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61368831 PAW double counting = 19009.33432053 -18864.89185299 entropy T*S EENTRO = 0.03927441 eigenvalues EBANDS = -2132.95682683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22913034 eV energy without entropy = -383.26840475 energy(sigma->0) = -383.24222181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6497497E-05 (-0.2802442E-07) number of electron 183.9999973 magnetization augmentation part 6.1476785 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15088.57409387 -Hartree energ DENC = -21446.18493514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61362337 PAW double counting = 19009.30787486 -18864.86539245 entropy T*S EENTRO = 0.03927457 eigenvalues EBANDS = -2132.95538152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22913684 eV energy without entropy = -383.26841141 energy(sigma->0) = -383.24222836 -------------------------------------------------------------------------------------------------------- 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 -57.5353 2 -57.3680 3 -57.9352 4 -57.6653 5 -57.5064 6 -58.0544 7 -92.9998 8 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-23.9984 2.00000 7 -23.7633 2.00000 8 -23.4646 2.00000 9 -20.6600 2.00000 10 -20.5098 2.00000 11 -20.3388 2.00000 12 -20.2697 2.00000 13 -19.5651 2.00000 14 -19.4577 2.00000 15 -17.3638 2.00000 16 -17.1897 2.00000 17 -16.8754 2.00000 18 -16.6540 2.00000 19 -16.4631 2.00000 20 -16.2238 2.00000 21 -13.7702 2.00000 22 -13.5467 2.00000 23 -13.4243 2.00000 24 -13.1654 2.00000 25 -12.8162 2.00000 26 -12.7473 2.00000 27 -12.6066 2.00000 28 -12.4697 2.00000 29 -12.3137 2.00000 30 -12.0622 2.00000 31 -11.7861 2.00000 32 -11.5990 2.00000 33 -11.5420 2.00000 34 -11.3315 2.00000 35 -11.2654 2.00000 36 -11.1568 2.00000 37 -10.6244 2.00000 38 -10.4739 2.00000 39 -10.3154 2.00000 40 -10.1369 2.00000 41 -10.0723 2.00000 42 -9.8976 2.00000 43 -9.8828 2.00000 44 -9.7485 2.00000 45 -9.6996 2.00000 46 -9.6840 2.00000 47 -9.5501 2.00000 48 -9.5083 2.00000 49 -9.4295 2.00000 50 -9.3844 2.00000 51 -9.3279 2.00000 52 -9.2937 2.00000 53 -9.1427 2.00000 54 -9.0457 2.00000 55 -9.0230 2.00000 56 -8.8782 2.00000 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-.194E+01 0.531E+01 -.427E+01 0.760E-04 -.203E-03 0.185E-03 ----------------------------------------------------------------------------------------------- 0.360E+02 -.552E+02 -.335E+02 -.121E-12 -.171E-12 -.412E-12 -.360E+02 0.552E+02 0.335E+02 -.158E-02 0.268E-02 0.877E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54970 10.52594 4.96858 -0.017814 0.007711 0.002485 8.10902 7.92250 4.23700 -0.004766 -0.006677 -0.000341 4.20287 9.10128 3.48795 -0.000368 0.002267 -0.002844 19.28240 12.80059 7.22052 0.113014 0.007160 -0.012875 16.44535 11.66441 7.31734 0.194348 -0.309542 0.101817 17.75829 15.53223 7.21948 0.006302 0.004128 0.001538 8.16760 9.78654 4.34217 -0.013552 -0.013067 -0.020121 5.14907 10.69528 3.75393 0.001246 0.030087 0.007735 10.90877 10.77349 5.47985 -0.022624 -0.079454 0.008398 13.55297 9.46429 5.46189 -0.283582 0.011229 -0.216771 11.33769 8.42210 7.35369 -0.062679 0.040461 0.061074 18.12119 11.52760 6.51471 -0.237625 -0.030002 0.351015 19.18657 14.52636 6.54600 0.074180 0.060002 0.027918 18.98342 8.45912 6.44875 -0.071955 -0.082522 -0.046180 17.03422 6.43478 5.39196 0.085255 -0.229494 -0.043627 16.88310 7.35005 8.32278 -0.216273 0.003659 -0.381065 8.54442 10.44540 2.87335 0.012190 -0.017162 -0.007770 9.36376 10.19426 5.40518 -0.026025 0.044643 0.013503 5.88370 11.21532 2.34024 -0.001688 -0.007227 0.021715 4.08788 11.91699 4.15990 0.012338 -0.010099 -0.002857 17.98494 11.68621 4.87574 -0.033056 -0.051989 -0.023115 18.66982 10.01573 6.86542 0.088302 0.087351 0.008556 19.05544 14.30746 4.89095 -0.000758 -0.004446 -0.030055 20.61415 15.35332 6.78204 0.008136 0.060095 0.000214 11.93063 9.50282 6.11230 0.261758 0.024939 -0.200484 10.46606 9.18286 8.63408 -0.030910 0.010875 0.021790 14.10129 11.10082 5.47270 -0.027376 0.085913 0.012824 17.62003 7.41582 6.71692 0.072350 0.138978 0.302273 17.94374 7.72731 9.61710 -0.119258 -0.037454 -0.017166 18.08202 5.17613 4.82860 0.049432 -0.001650 0.014865 6.20140 9.95347 5.84597 0.003203 0.006777 -0.007827 6.78577 11.54274 5.33125 -0.000863 -0.009504 -0.006952 7.78021 10.85003 2.41290 -0.016580 0.007296 -0.014205 7.95408 7.46192 5.22399 -0.002863 -0.003908 0.008186 9.06040 7.54128 3.83559 0.000525 0.001307 0.001268 7.30575 7.58080 3.56641 -0.000715 0.000078 -0.000102 3.40750 9.22536 2.73730 -0.004336 0.000957 -0.004737 3.73668 8.74690 4.42082 -0.001022 0.002942 0.001934 4.87482 8.30497 3.13406 0.000197 -0.005709 -0.001207 5.32809 11.67465 1.69158 -0.016890 0.012768 -0.013424 3.23651 11.66933 4.55015 -0.011675 -0.012392 0.008916 11.40151 11.16899 4.13409 -0.026602 -0.002928 -0.025595 10.87918 11.94587 6.39866 -0.000662 0.034199 0.017994 14.30656 8.45427 6.27200 0.023773 0.044617 -0.020106 13.64558 9.10367 4.01222 -0.083371 -0.146454 0.055428 10.39823 7.44393 6.74584 -0.061280 -0.086667 0.009429 12.52677 7.74356 7.93633 0.021939 -0.025406 0.019303 9.51738 9.51423 8.46526 0.058286 -0.015327 0.018212 10.94835 9.79320 9.29181 -0.034290 -0.023120 -0.030927 14.89490 11.35510 4.88270 -0.078210 -0.038338 -0.125509 14.24249 11.53214 6.38506 -0.216264 0.057675 -0.091109 19.13336 12.81989 8.31300 0.055968 0.006795 0.007186 20.29743 12.42198 7.03506 0.232279 0.072745 0.032427 18.36576 12.52092 4.53356 -0.000654 0.077344 -0.043468 16.41158 11.46048 8.39998 0.204014 0.181210 -0.060871 15.87938 10.85478 6.84177 -0.092279 0.008719 0.108381 15.95681 12.62295 7.09605 -0.031184 0.026298 0.066639 17.73573 16.54085 6.77798 0.005134 -0.007479 0.001351 17.81950 15.64370 8.31357 0.005374 -0.001692 -0.004208 16.79590 15.05083 6.99161 -0.012164 -0.006644 -0.001146 19.29660 15.05517 4.32166 -0.002357 0.001424 -0.013741 20.62435 16.05329 7.45269 0.002439 -0.002551 -0.016925 19.32626 8.36170 4.99831 0.018516 -0.006885 -0.021140 20.15717 8.05618 7.27099 0.036652 -0.028362 0.029045 15.78368 5.79453 5.88610 -0.028113 -0.004083 0.011860 16.79015 7.28946 4.20277 -0.016946 0.060781 -0.071496 15.76560 8.34104 8.42003 0.081800 -0.054243 0.036050 16.36455 5.96219 8.49420 0.020579 -0.002689 0.033354 18.13239 8.69379 9.84618 0.042297 0.241352 0.082158 18.74549 7.14697 9.81883 0.252848 -0.173368 0.085249 18.82493 5.40158 4.16654 -0.091043 -0.033331 0.084624 18.37147 4.42036 5.45114 -0.044009 0.107084 -0.096749 ----------------------------------------------------------------------------------- total drift: -0.036882 -0.012030 -0.021213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2291368369 eV energy without entropy= -383.2684114103 energy(sigma->0) = -383.24222836 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.504 0.013 2.190 5 0.674 1.514 0.017 2.205 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.317 1.947 9 0.678 0.961 0.266 1.905 10 0.680 0.985 0.237 1.902 11 0.680 0.986 0.238 1.903 12 0.667 0.971 0.343 1.980 13 0.672 0.961 0.319 1.953 14 0.674 0.968 0.276 1.917 15 0.679 0.983 0.237 1.899 16 0.680 0.979 0.235 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.950 0.010 4.204 22 1.234 2.980 0.005 4.218 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.974 2.196 0.006 3.176 26 0.963 2.233 0.014 3.210 27 0.972 2.227 0.015 3.214 28 0.974 2.194 0.006 3.174 29 0.963 2.247 0.014 3.224 30 0.963 2.229 0.014 3.206 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 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 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.162 54 0.148 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.162 0.002 0.000 0.165 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.167 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.82 3.04 91.98 total amount of memory used by VASP MPI-rank0 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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): 702.328 User time (sec): 628.377 System time (sec): 73.951 Elapsed time (sec): 705.076 Maximum memory used (kb): 1283844. Average memory used (kb): N/A Minor page faults: 444456 Major page faults: 0 Voluntary context switches: 12827