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 04:02:05 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.65 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.72 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 16 1.76 15 1.76 29 0.609 0.384 0.659- 70 1.01 69 1.02 16 1.73 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.458 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.573- 5 1.10 56 0.534 0.543 0.469- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.49 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.584- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.01 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.380- 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) 0.207739560 0.528222920 0.314043160 0.259627440 0.398004000 0.265317510 0.129454260 0.457027500 0.215285980 0.652597010 0.637686910 0.498590890 0.556173570 0.579914450 0.500416650 0.602568440 0.774725600 0.498459290 0.261643100 0.491177960 0.272217650 0.161052320 0.536698160 0.233068360 0.353116910 0.540465420 0.348403730 0.442150930 0.475887400 0.348759480 0.367439700 0.423334680 0.472787620 0.613135870 0.573869870 0.450862800 0.650181670 0.724321140 0.453719930 0.643330070 0.421164680 0.447115920 0.578428520 0.319680230 0.376632400 0.573175760 0.365527770 0.571395830 0.274168350 0.524078770 0.174244240 0.301615790 0.511500240 0.343066610 0.185527290 0.562551140 0.138772570 0.125729800 0.597835350 0.260149700 0.610502390 0.582149700 0.341223690 0.632878790 0.499095380 0.475016410 0.646062920 0.713415420 0.343227850 0.697776540 0.765696640 0.469443620 0.387818830 0.477516040 0.390043650 0.338289910 0.461081560 0.558172620 0.463881590 0.555782840 0.354534470 0.598017630 0.369036350 0.465461490 0.608612460 0.384448710 0.658618340 0.613331750 0.257050470 0.339250980 0.196093870 0.499642640 0.372511960 0.215575960 0.579086620 0.338129060 0.248703540 0.544468080 0.143612470 0.254464230 0.374975240 0.331134480 0.291352590 0.378992860 0.238530750 0.232858780 0.380997340 0.220555290 0.102945620 0.463266910 0.165232600 0.113898520 0.439332020 0.277478130 0.151834390 0.417173840 0.191701150 0.166998560 0.585670440 0.095635290 0.097318080 0.585439490 0.286086570 0.369526850 0.560517110 0.258542110 0.351954200 0.599351590 0.409504230 0.466280960 0.423589090 0.401510060 0.444311290 0.458377580 0.251968560 0.336000970 0.374172420 0.432418460 0.406939540 0.389053110 0.511956220 0.306688260 0.477583290 0.547124900 0.354281000 0.491574020 0.602093960 0.487110040 0.570450030 0.309054540 0.469548910 0.577895520 0.414573430 0.648397160 0.639140350 0.571656330 0.686664250 0.618970610 0.486125800 0.622988250 0.624335770 0.319198780 0.556204950 0.570157000 0.572569150 0.534384920 0.542668380 0.468556730 0.541575320 0.629754370 0.489136800 0.601794110 0.825144170 0.469064160 0.604613020 0.780267600 0.571400360 0.570486880 0.750580200 0.483321290 0.653888230 0.750892380 0.305239880 0.698087760 0.800718100 0.514063110 0.654830390 0.416120630 0.350450000 0.682527730 0.400807470 0.501989510 0.536626540 0.287838150 0.409618590 0.570235240 0.362630700 0.297203020 0.536052660 0.414940100 0.578143290 0.556160400 0.296106020 0.583510630 0.615038210 0.432999080 0.673577680 0.635524290 0.355348210 0.671845870 0.637979760 0.268130930 0.295021980 0.622902490 0.219196130 0.380457510 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) 0.20773956 0.52822292 0.31404316 0.25962744 0.39800400 0.26531751 0.12945426 0.45702750 0.21528598 0.65259701 0.63768691 0.49859089 0.55617357 0.57991445 0.50041665 0.60256844 0.77472560 0.49845929 0.26164310 0.49117796 0.27221765 0.16105232 0.53669816 0.23306836 0.35311691 0.54046542 0.34840373 0.44215093 0.47588740 0.34875948 0.36743970 0.42333468 0.47278762 0.61313587 0.57386987 0.45086280 0.65018167 0.72432114 0.45371993 0.64333007 0.42116468 0.44711592 0.57842852 0.31968023 0.37663240 0.57317576 0.36552777 0.57139583 0.27416835 0.52407877 0.17424424 0.30161579 0.51150024 0.34306661 0.18552729 0.56255114 0.13877257 0.12572980 0.59783535 0.26014970 0.61050239 0.58214970 0.34122369 0.63287879 0.49909538 0.47501641 0.64606292 0.71341542 0.34322785 0.69777654 0.76569664 0.46944362 0.38781883 0.47751604 0.39004365 0.33828991 0.46108156 0.55817262 0.46388159 0.55578284 0.35453447 0.59801763 0.36903635 0.46546149 0.60861246 0.38444871 0.65861834 0.61333175 0.25705047 0.33925098 0.19609387 0.49964264 0.37251196 0.21557596 0.57908662 0.33812906 0.24870354 0.54446808 0.14361247 0.25446423 0.37497524 0.33113448 0.29135259 0.37899286 0.23853075 0.23285878 0.38099734 0.22055529 0.10294562 0.46326691 0.16523260 0.11389852 0.43933202 0.27747813 0.15183439 0.41717384 0.19170115 0.16699856 0.58567044 0.09563529 0.09731808 0.58543949 0.28608657 0.36952685 0.56051711 0.25854211 0.35195420 0.59935159 0.40950423 0.46628096 0.42358909 0.40151006 0.44431129 0.45837758 0.25196856 0.33600097 0.37417242 0.43241846 0.40693954 0.38905311 0.51195622 0.30668826 0.47758329 0.54712490 0.35428100 0.49157402 0.60209396 0.48711004 0.57045003 0.30905454 0.46954891 0.57789552 0.41457343 0.64839716 0.63914035 0.57165633 0.68666425 0.61897061 0.48612580 0.62298825 0.62433577 0.31919878 0.55620495 0.57015700 0.57256915 0.53438492 0.54266838 0.46855673 0.54157532 0.62975437 0.48913680 0.60179411 0.82514417 0.46906416 0.60461302 0.78026760 0.57140036 0.57048688 0.75058020 0.48332129 0.65388823 0.75089238 0.30523988 0.69808776 0.80071810 0.51406311 0.65483039 0.41612063 0.35045000 0.68252773 0.40080747 0.50198951 0.53662654 0.28783815 0.40961859 0.57023524 0.36263070 0.29720302 0.53605266 0.41494010 0.57814329 0.55616040 0.29610602 0.58351063 0.61503821 0.43299908 0.67357768 0.63552429 0.35534821 0.67184587 0.63797976 0.26813093 0.29502198 0.62290249 0.21919613 0.38045751 position of ions in cartesian coordinates (Angst): 6.23218680 10.56445840 4.71064740 7.78882320 7.96008000 3.97976265 3.88362780 9.14055000 3.22928970 19.57791030 12.75373820 7.47886335 16.68520710 11.59828900 7.50624975 18.07705320 15.49451200 7.47688935 7.84929300 9.82355920 4.08326475 4.83156960 10.73396320 3.49602540 10.59350730 10.80930840 5.22605595 13.26452790 9.51774800 5.23139220 11.02319100 8.46669360 7.09181430 18.39407610 11.47739740 6.76294200 19.50545010 14.48642280 6.80579895 19.29990210 8.42329360 6.70673880 17.35285560 6.39360460 5.64948600 17.19527280 7.31055540 8.57093745 8.22505050 10.48157540 2.61366360 9.04847370 10.23000480 5.14599915 5.56581870 11.25102280 2.08158855 3.77189400 11.95670700 3.90224550 18.31507170 11.64299400 5.11835535 18.98636370 9.98190760 7.12524615 19.38188760 14.26830840 5.14841775 20.93329620 15.31393280 7.04165430 11.63456490 9.55032080 5.85065475 10.14869730 9.22163120 8.37258930 13.91644770 11.11565680 5.31801705 17.94052890 7.38072700 6.98192235 18.25837380 7.68897420 9.87927510 18.39995250 5.14100940 5.08876470 5.88281610 9.99285280 5.58767940 6.46727880 11.58173240 5.07193590 7.46110620 10.88936160 2.15418705 7.63392690 7.49950480 4.96701720 8.74057770 7.57985720 3.57796125 6.98576340 7.61994680 3.30832935 3.08836860 9.26533820 2.47848900 3.41695560 8.78664040 4.16217195 4.55503170 8.34347680 2.87551725 5.00995680 11.71340880 1.43452935 2.91954240 11.70878980 4.29129855 11.08580550 11.21034220 3.87813165 10.55862600 11.98703180 6.14256345 13.98842880 8.47178180 6.02265090 13.32933870 9.16755160 3.77952840 10.08002910 7.48344840 6.48627690 12.20818620 7.78106220 7.67934330 9.20064780 9.55166580 8.20687350 10.62843000 9.83148040 9.03140940 14.61330120 11.40900060 4.63581810 14.08646730 11.55791040 6.21860145 19.45191480 12.78280700 8.57484495 20.59992750 12.37941220 7.29188700 18.68964750 12.48671540 4.78798170 16.68614850 11.40314000 8.58853725 16.03154760 10.85336760 7.02835095 16.24725960 12.59508740 7.33705200 18.05382330 16.50288340 7.03596240 18.13839060 15.60535200 8.57100540 17.11460640 15.01160400 7.24981935 19.61664690 15.01784760 4.57859820 20.94263280 16.01436200 7.71094665 19.64491170 8.32241260 5.25675000 20.47583190 8.01614940 7.52984265 16.09879620 5.75676300 6.14427885 17.10705720 7.25261400 4.45804530 16.08157980 8.29880200 8.67214935 16.68481200 5.92212040 8.75265945 18.45114630 8.65998160 10.10366520 19.06572870 7.10696420 10.07768805 19.13939280 5.36261860 4.42532970 18.68707470 4.38392260 5.70686265 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2386 Maximum index for augmentation-charges 1424 (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) : 0.1448744E+04 (-0.4419461E+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 = 14191.89522907 -Hartree energ DENC = -19710.23146841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83977758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00126371 eigenvalues EBANDS = -1102.61061627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.74413785 eV energy without entropy = 1448.74287415 energy(sigma->0) = 1448.74371662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224090E+04 (-0.1148256E+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 = 14191.89522907 -Hartree energ DENC = -19710.23146841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83977758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03727914 eigenvalues EBANDS = -2326.73657076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.65419879 eV energy without entropy = 224.61691965 energy(sigma->0) = 224.64177241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871393E+03 (-0.5835612E+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 = 14191.89522907 -Hartree energ DENC = -19710.23146841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83977758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02666446 eigenvalues EBANDS = -2913.86521346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.48505858 eV energy without entropy = -362.51172304 energy(sigma->0) = -362.49394674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7090262E+02 (-0.7067320E+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 = 14191.89522907 -Hartree energ DENC = -19710.23146841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83977758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03941498 eigenvalues EBANDS = -2984.78058191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38767651 eV energy without entropy = -433.42709150 energy(sigma->0) = -433.40081484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590131E+01 (-0.1587428E+01) number of electron 184.0000019 magnetization augmentation part 8.2855231 magnetization Broyden mixing: rms(total) = 0.42601E+01 rms(broyden)= 0.42576E+01 rms(prec ) = 0.44201E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -19710.23146841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83977758 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03954924 eigenvalues EBANDS = -2986.37084733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97780767 eV energy without entropy = -435.01735691 energy(sigma->0) = -434.99099075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4592796E+02 (-0.1479183E+02) number of electron 184.0000019 magnetization augmentation part 6.3924270 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20138.74303512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.13783984 PAW double counting = 10120.45487853 -9974.96183506 entropy T*S EENTRO = 0.05368053 eigenvalues EBANDS = -2532.12831203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04984865 eV energy without entropy = -389.10352918 energy(sigma->0) = -389.06774216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3443548E+01 (-0.1373576E+01) number of electron 184.0000018 magnetization augmentation part 6.0991152 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 1.2858 1.2858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20281.75850756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34433176 PAW double counting = 15012.95766578 -14868.18589395 entropy T*S EENTRO = 0.03416563 eigenvalues EBANDS = -2393.13499698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60630066 eV energy without entropy = -385.64046629 energy(sigma->0) = -385.61768920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1472729E+01 (-0.2101055E+00) number of electron 184.0000018 magnetization augmentation part 6.1941777 magnetization Broyden mixing: rms(total) = 0.43278E+00 rms(broyden)= 0.43272E+00 rms(prec ) = 0.45185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.2633 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20354.47688266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30275349 PAW double counting = 17215.20848193 -17070.64448430 entropy T*S EENTRO = 0.04823899 eigenvalues EBANDS = -2322.70861391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13357180 eV energy without entropy = -384.18181079 energy(sigma->0) = -384.14965146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5618574E+00 (-0.7604041E-01) number of electron 184.0000017 magnetization augmentation part 6.1687765 magnetization Broyden mixing: rms(total) = 0.11793E+00 rms(broyden)= 0.11775E+00 rms(prec ) = 0.13791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 2.3210 1.0511 1.0511 0.8402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20437.17719052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46871695 PAW double counting = 18897.20623931 -18752.94567084 entropy T*S EENTRO = 0.04533263 eigenvalues EBANDS = -2243.30607660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57171441 eV energy without entropy = -383.61704704 energy(sigma->0) = -383.58682528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5473784E-01 (-0.3245372E-01) number of electron 184.0000018 magnetization augmentation part 6.1570029 magnetization Broyden mixing: rms(total) = 0.11374E+00 rms(broyden)= 0.11355E+00 rms(prec ) = 0.13217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1791 2.2768 1.2303 0.9590 0.9590 0.4701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20455.63747030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00951974 PAW double counting = 18994.16820487 -18849.88874415 entropy T*S EENTRO = 0.05019911 eigenvalues EBANDS = -2225.35562051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51697657 eV energy without entropy = -383.56717568 energy(sigma->0) = -383.53370961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2350463E-01 (-0.1066740E-01) number of electron 184.0000017 magnetization augmentation part 6.1584031 magnetization Broyden mixing: rms(total) = 0.87645E-01 rms(broyden)= 0.87355E-01 rms(prec ) = 0.10370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 2.2306 1.4847 1.0470 1.0470 0.6416 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20463.75456048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11740376 PAW double counting = 18974.01135144 -18829.69475880 entropy T*S EENTRO = 0.05470136 eigenvalues EBANDS = -2217.36454388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49347194 eV energy without entropy = -383.54817331 energy(sigma->0) = -383.51170573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2526291E-01 (-0.4339197E-02) number of electron 184.0000017 magnetization augmentation part 6.1552742 magnetization Broyden mixing: rms(total) = 0.58374E-01 rms(broyden)= 0.58293E-01 rms(prec ) = 0.73359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 2.0485 2.0485 1.1482 1.1482 0.9160 0.4117 0.4117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20476.58405648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35686806 PAW double counting = 18974.51697263 -18830.15851668 entropy T*S EENTRO = 0.05072226 eigenvalues EBANDS = -2204.78713348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46820903 eV energy without entropy = -383.51893129 energy(sigma->0) = -383.48511645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1171353E-01 (-0.1956277E-02) number of electron 184.0000017 magnetization augmentation part 6.1550914 magnetization Broyden mixing: rms(total) = 0.74185E-01 rms(broyden)= 0.74006E-01 rms(prec ) = 0.85267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 2.3453 2.3453 1.1027 1.1027 0.8230 0.8230 0.3514 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20493.31672153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63892289 PAW double counting = 18969.99770090 -18825.59487832 entropy T*S EENTRO = 0.05325189 eigenvalues EBANDS = -2188.37170599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45649550 eV energy without entropy = -383.50974738 energy(sigma->0) = -383.47424613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1242757E-01 (-0.1976381E-02) number of electron 184.0000017 magnetization augmentation part 6.1516867 magnetization Broyden mixing: rms(total) = 0.26484E-01 rms(broyden)= 0.26269E-01 rms(prec ) = 0.36780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 2.6485 2.6485 1.1104 1.1104 0.9777 0.7021 0.7021 0.3663 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20505.06529108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83120533 PAW double counting = 18960.83414632 -18816.40763226 entropy T*S EENTRO = 0.05017364 eigenvalues EBANDS = -2176.82360455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44406792 eV energy without entropy = -383.49424157 energy(sigma->0) = -383.46079247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9418301E-03 (-0.9096977E-03) number of electron 184.0000017 magnetization augmentation part 6.1501780 magnetization Broyden mixing: rms(total) = 0.25350E-01 rms(broyden)= 0.25305E-01 rms(prec ) = 0.32356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 3.0631 2.5612 1.1252 1.1252 0.9723 0.9723 0.5989 0.5989 0.3635 0.3635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20517.62097787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00533546 PAW double counting = 18942.72679462 -18798.27678645 entropy T*S EENTRO = 0.04917376 eigenvalues EBANDS = -2164.46548395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44500975 eV energy without entropy = -383.49418352 energy(sigma->0) = -383.46140101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4632394E-02 (-0.4230879E-03) number of electron 184.0000017 magnetization augmentation part 6.1484097 magnetization Broyden mixing: rms(total) = 0.15390E-01 rms(broyden)= 0.15305E-01 rms(prec ) = 0.21408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 3.4118 2.5067 1.2198 1.2198 0.9854 0.9314 0.9314 0.5572 0.5572 0.3578 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20525.60937729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09513802 PAW double counting = 18929.07762035 -18784.62062003 entropy T*S EENTRO = 0.04975969 eigenvalues EBANDS = -2156.57909754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44964215 eV energy without entropy = -383.49940183 energy(sigma->0) = -383.46622871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8618562E-02 (-0.2337384E-03) number of electron 184.0000017 magnetization augmentation part 6.1486318 magnetization Broyden mixing: rms(total) = 0.11571E-01 rms(broyden)= 0.11537E-01 rms(prec ) = 0.15938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 4.3268 2.3567 2.3567 1.1547 1.1547 0.9727 0.9727 0.8928 0.5467 0.5467 0.3551 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20532.70586480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14646364 PAW double counting = 18916.46273122 -18771.99941692 entropy T*S EENTRO = 0.04936568 eigenvalues EBANDS = -2149.54847419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45826071 eV energy without entropy = -383.50762639 energy(sigma->0) = -383.47471594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1410797E-01 (-0.3752847E-03) number of electron 184.0000017 magnetization augmentation part 6.1479615 magnetization Broyden mixing: rms(total) = 0.89906E-02 rms(broyden)= 0.89598E-02 rms(prec ) = 0.10836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 5.0277 2.5831 2.4227 1.2009 1.0896 1.0896 0.8812 0.8812 0.8174 0.5533 0.5533 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20542.81459863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21203520 PAW double counting = 18904.38044003 -18759.91634613 entropy T*S EENTRO = 0.04973813 eigenvalues EBANDS = -2139.52057195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47236868 eV energy without entropy = -383.52210682 energy(sigma->0) = -383.48894806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6644813E-02 (-0.1336348E-03) number of electron 184.0000017 magnetization augmentation part 6.1487251 magnetization Broyden mixing: rms(total) = 0.48394E-02 rms(broyden)= 0.48179E-02 rms(prec ) = 0.60982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 5.3438 2.5305 2.5305 1.2200 1.1436 1.1436 0.9136 0.9136 0.7549 0.6720 0.5595 0.5595 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20545.60337457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21540491 PAW double counting = 18901.31456910 -18756.84922266 entropy T*S EENTRO = 0.04962220 eigenvalues EBANDS = -2136.74294714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47901350 eV energy without entropy = -383.52863570 energy(sigma->0) = -383.49555423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5301334E-02 (-0.3606303E-04) number of electron 184.0000017 magnetization augmentation part 6.1481896 magnetization Broyden mixing: rms(total) = 0.37507E-02 rms(broyden)= 0.37490E-02 rms(prec ) = 0.47431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4169 5.8823 2.8215 2.4831 1.3103 1.3103 1.3065 0.9433 0.9433 0.8232 0.8232 0.7909 0.5530 0.5530 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20546.71416776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21523672 PAW double counting = 18906.61186869 -18762.14687514 entropy T*S EENTRO = 0.04959126 eigenvalues EBANDS = -2135.63690326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48431483 eV energy without entropy = -383.53390610 energy(sigma->0) = -383.50084525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5967838E-02 (-0.2663915E-04) number of electron 184.0000017 magnetization augmentation part 6.1480946 magnetization Broyden mixing: rms(total) = 0.22029E-02 rms(broyden)= 0.21990E-02 rms(prec ) = 0.29399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 6.9589 3.3282 2.3565 2.2238 1.1519 1.1519 1.0343 0.9293 0.9293 0.8292 0.8292 0.8256 0.5529 0.5529 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20547.84623761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20826999 PAW double counting = 18912.50282166 -18768.03721815 entropy T*S EENTRO = 0.04967418 eigenvalues EBANDS = -2134.50452740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49028267 eV energy without entropy = -383.53995685 energy(sigma->0) = -383.50684073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5012565E-02 (-0.2775565E-04) number of electron 184.0000017 magnetization augmentation part 6.1479583 magnetization Broyden mixing: rms(total) = 0.12860E-02 rms(broyden)= 0.12840E-02 rms(prec ) = 0.16906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 7.2867 3.5190 2.3558 2.3558 1.1695 1.1695 1.0484 1.0484 0.9717 0.9717 0.8271 0.8271 0.7814 0.5532 0.5532 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20548.65178272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20099048 PAW double counting = 18916.95440651 -18772.48801025 entropy T*S EENTRO = 0.04965569 eigenvalues EBANDS = -2133.69748961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49529523 eV energy without entropy = -383.54495092 energy(sigma->0) = -383.51184713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1642568E-02 (-0.5835909E-05) number of electron 184.0000017 magnetization augmentation part 6.1479282 magnetization Broyden mixing: rms(total) = 0.85620E-03 rms(broyden)= 0.85565E-03 rms(prec ) = 0.11862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6071 7.7237 4.0120 2.4370 2.4370 1.6458 1.2966 1.0625 1.0379 1.0379 0.9650 0.9650 0.8486 0.8486 0.7938 0.5532 0.5532 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20548.81047258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19837383 PAW double counting = 18916.68080476 -18772.21421547 entropy T*S EENTRO = 0.04965858 eigenvalues EBANDS = -2133.53802160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49693780 eV energy without entropy = -383.54659638 energy(sigma->0) = -383.51349066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1800985E-02 (-0.9280922E-05) number of electron 184.0000017 magnetization augmentation part 6.1479445 magnetization Broyden mixing: rms(total) = 0.75197E-03 rms(broyden)= 0.74993E-03 rms(prec ) = 0.91638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6659 8.0721 4.7140 2.6031 2.6031 1.9387 1.2473 1.2473 1.1005 1.1005 0.8815 0.8815 0.9768 0.8497 0.8497 0.7711 0.5531 0.5531 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20548.89704315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19406034 PAW double counting = 18916.15161167 -18771.68507713 entropy T*S EENTRO = 0.04963719 eigenvalues EBANDS = -2133.44886238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49873879 eV energy without entropy = -383.54837598 energy(sigma->0) = -383.51528452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6100598E-03 (-0.2712946E-05) number of electron 184.0000017 magnetization augmentation part 6.1479011 magnetization Broyden mixing: rms(total) = 0.39597E-03 rms(broyden)= 0.39388E-03 rms(prec ) = 0.48808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6811 8.2308 5.1812 2.7407 2.6229 1.9324 1.3101 1.3101 1.1305 1.1305 0.8914 0.8914 0.9351 0.9351 0.8788 0.8788 0.8071 0.5531 0.5531 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20548.96216330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19424245 PAW double counting = 18915.95032256 -18771.48402437 entropy T*S EENTRO = 0.04964324 eigenvalues EBANDS = -2133.38430410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49934885 eV energy without entropy = -383.54899209 energy(sigma->0) = -383.51589659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2212256E-03 (-0.6047860E-06) number of electron 184.0000017 magnetization augmentation part 6.1478816 magnetization Broyden mixing: rms(total) = 0.25083E-03 rms(broyden)= 0.25074E-03 rms(prec ) = 0.32056E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7204 8.4033 5.5260 3.0648 2.5603 2.2508 1.4533 1.4533 1.1282 1.1282 1.1016 1.1016 0.8757 0.8757 0.8593 0.8593 0.8536 0.8174 0.5531 0.5531 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20548.98659402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19411079 PAW double counting = 18915.65684968 -18771.19061167 entropy T*S EENTRO = 0.04963418 eigenvalues EBANDS = -2133.35989369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49957007 eV energy without entropy = -383.54920425 energy(sigma->0) = -383.51611480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1622826E-03 (-0.5662552E-06) number of electron 184.0000017 magnetization augmentation part 6.1479114 magnetization Broyden mixing: rms(total) = 0.22869E-03 rms(broyden)= 0.22778E-03 rms(prec ) = 0.26847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7367 8.5489 5.7923 3.3056 2.5264 2.3047 1.8546 1.1219 1.1219 1.1965 1.1965 1.1243 1.1243 0.8758 0.8758 0.8801 0.8801 0.8693 0.7937 0.5531 0.5531 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20549.01439489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19408885 PAW double counting = 18915.22007631 -18770.75381917 entropy T*S EENTRO = 0.04964275 eigenvalues EBANDS = -2133.33226087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49973236 eV energy without entropy = -383.54937511 energy(sigma->0) = -383.51627994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6013370E-04 (-0.2186633E-06) number of electron 184.0000017 magnetization augmentation part 6.1479186 magnetization Broyden mixing: rms(total) = 0.17986E-03 rms(broyden)= 0.17974E-03 rms(prec ) = 0.20347E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7568 8.6497 6.0011 3.6351 2.5117 2.2945 2.2945 1.2970 1.2970 1.1918 1.1918 1.1304 1.1304 0.8775 0.8775 0.3548 0.3548 0.5531 0.5531 0.8531 0.8531 0.9626 0.7714 0.7714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20549.02746697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19402821 PAW double counting = 18915.31579119 -18770.84948781 entropy T*S EENTRO = 0.04964290 eigenvalues EBANDS = -2133.31923467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49979249 eV energy without entropy = -383.54943539 energy(sigma->0) = -383.51634012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3221597E-04 (-0.1388485E-06) number of electron 184.0000017 magnetization augmentation part 6.1479177 magnetization Broyden mixing: rms(total) = 0.12194E-03 rms(broyden)= 0.12183E-03 rms(prec ) = 0.13814E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7644 8.7209 6.1766 3.7809 2.5437 2.5437 2.1129 1.3474 1.3474 1.2790 1.2790 1.1607 1.1607 0.3548 0.3548 0.8793 0.8793 0.5531 0.5531 0.8880 0.8880 0.9590 0.9590 0.7975 0.8266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20549.03322243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19399461 PAW double counting = 18915.40432568 -18770.93799743 entropy T*S EENTRO = 0.04964398 eigenvalues EBANDS = -2133.31350377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49982471 eV energy without entropy = -383.54946868 energy(sigma->0) = -383.51637270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1548477E-04 (-0.7349882E-07) number of electron 184.0000017 magnetization augmentation part 6.1479103 magnetization Broyden mixing: rms(total) = 0.63332E-04 rms(broyden)= 0.63174E-04 rms(prec ) = 0.74707E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7900 8.7502 6.5409 4.2453 2.6177 2.6177 1.7962 1.7962 1.3370 1.3370 1.2961 1.2961 1.0944 1.0944 0.3548 0.3548 0.8798 0.8798 0.5531 0.5531 1.0159 1.0159 0.8679 0.8679 0.7942 0.7942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20549.03794947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19403976 PAW double counting = 18915.44059262 -18770.97430007 entropy T*S EENTRO = 0.04964194 eigenvalues EBANDS = -2133.30879964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49984019 eV energy without entropy = -383.54948213 energy(sigma->0) = -383.51638750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1151475E-04 (-0.4639179E-07) number of electron 184.0000017 magnetization augmentation part 6.1479062 magnetization Broyden mixing: rms(total) = 0.45233E-04 rms(broyden)= 0.45111E-04 rms(prec ) = 0.52182E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8085 8.7982 6.9111 4.5730 2.8612 2.4537 1.9548 1.9548 1.4264 1.4264 1.2383 1.2383 1.1196 1.1196 0.3548 0.3548 0.5531 0.5531 0.8785 0.8785 1.0701 0.9867 0.9867 0.8728 0.8728 0.7922 0.7922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20549.04193983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19408778 PAW double counting = 18915.42932638 -18770.96303807 entropy T*S EENTRO = 0.04964255 eigenvalues EBANDS = -2133.30486519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49985170 eV energy without entropy = -383.54949426 energy(sigma->0) = -383.51639922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5761041E-05 (-0.2336839E-07) number of electron 184.0000017 magnetization augmentation part 6.1479062 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14191.89522907 -Hartree energ DENC = -20549.04397147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19407087 PAW double counting = 18915.41374755 -18770.94745403 entropy T*S EENTRO = 0.04964292 eigenvalues EBANDS = -2133.30282797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49985747 eV energy without entropy = -383.54950039 energy(sigma->0) = -383.51640511 -------------------------------------------------------------------------------------------------------- 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 -57.5820 2 -57.4204 3 -57.9657 4 -57.6510 5 -57.5691 6 -58.0324 7 -93.0635 8 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-.194E+01 0.537E+01 -.429E+01 -.506E-05 0.324E-04 -.346E-05 ----------------------------------------------------------------------------------------------- 0.396E+02 -.590E+02 -.324E+02 -.497E-13 0.313E-12 0.213E-13 -.396E+02 0.589E+02 0.325E+02 -.116E-03 -.188E-02 0.155E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23219 10.56446 4.71065 0.001860 0.001379 -0.007912 7.78882 7.96008 3.97976 0.004063 -0.002195 0.003422 3.88363 9.14055 3.22929 0.004043 0.002021 0.001690 19.57791 12.75374 7.47886 0.005581 0.011603 0.001554 16.68521 11.59829 7.50625 -0.002072 0.013250 -0.001286 18.07705 15.49451 7.47689 -0.000493 0.000528 -0.003947 7.84929 9.82356 4.08326 -0.024740 -0.006377 -0.012734 4.83157 10.73396 3.49603 -0.008606 0.003315 -0.003220 10.59351 10.80931 5.22606 -0.021348 0.013732 0.000867 13.26453 9.51775 5.23139 0.005666 -0.015872 -0.020017 11.02319 8.46669 7.09181 0.011705 -0.023968 -0.005483 18.39408 11.47740 6.76294 0.013594 -0.027595 0.018534 19.50545 14.48642 6.80580 0.007063 -0.014965 0.000360 19.29990 8.42329 6.70674 0.022240 0.021067 0.065229 17.35286 6.39360 5.64949 -0.012302 0.078761 0.081173 17.19527 7.31056 8.57094 0.134138 0.062380 0.207690 8.22505 10.48158 2.61366 0.001732 -0.013096 -0.002544 9.04847 10.23000 5.14600 0.043595 0.016106 0.011916 5.56582 11.25102 2.08159 0.001598 0.001796 -0.000527 3.77189 11.95671 3.90225 0.000789 -0.001578 0.004394 18.31507 11.64299 5.11836 -0.011060 0.001373 0.000311 18.98636 9.98191 7.12525 0.000947 0.020213 -0.012871 19.38189 14.26831 5.14842 0.004210 0.007745 -0.000058 20.93330 15.31393 7.04165 0.003296 0.003411 -0.005790 11.63456 9.55032 5.85065 0.002807 0.016289 -0.016083 10.14870 9.22163 8.37259 0.002405 0.008776 0.011987 13.91645 11.11566 5.31802 -0.013982 -0.017320 -0.017013 17.94053 7.38073 6.98192 -0.029025 -0.065621 -0.146035 18.25837 7.68897 9.87928 -0.214021 -0.054523 -0.150100 18.39995 5.14101 5.08876 0.056419 -0.060971 -0.000837 5.88282 9.99285 5.58768 0.003277 0.001776 0.002146 6.46728 11.58173 5.07194 0.001703 -0.003376 -0.002420 7.46111 10.88936 2.15419 -0.001604 -0.004737 -0.000549 7.63393 7.49950 4.96702 -0.004012 -0.001159 -0.002287 8.74058 7.57986 3.57796 -0.006504 -0.005439 0.002399 6.98576 7.61995 3.30833 -0.002675 -0.003746 0.000911 3.08837 9.26534 2.47849 -0.000405 0.003189 -0.002829 3.41696 8.78664 4.16217 -0.002736 0.001813 -0.001273 4.55503 8.34348 2.87552 -0.004623 -0.001017 -0.000920 5.00996 11.71341 1.43453 -0.002150 0.001778 0.000329 2.91954 11.70879 4.29130 0.003821 -0.002752 -0.000789 11.08581 11.21034 3.87813 -0.000642 -0.000548 0.009267 10.55863 11.98703 6.14256 -0.002625 -0.016213 -0.006976 13.98843 8.47178 6.02265 -0.004663 0.014300 -0.014596 13.32934 9.16755 3.77953 -0.012005 -0.005279 0.018733 10.08003 7.48345 6.48628 -0.002002 -0.001022 0.000281 12.20819 7.78106 7.67934 -0.005012 0.002215 0.000221 9.20065 9.55167 8.20687 -0.008023 -0.001291 -0.002629 10.62843 9.83148 9.03141 -0.007480 -0.003357 -0.005111 14.61330 11.40900 4.63582 -0.006766 -0.003239 0.008532 14.08647 11.55791 6.21860 -0.015387 0.010236 -0.023411 19.45191 12.78281 8.57484 0.009696 0.004211 0.000371 20.59993 12.37941 7.29189 0.013537 0.005877 0.001294 18.68965 12.48672 4.78798 -0.001542 0.002135 0.001145 16.68615 11.40314 8.58854 0.017148 0.003969 0.015921 16.03155 10.85337 7.02835 0.004933 -0.007832 0.021207 16.24726 12.59509 7.33705 0.005233 -0.017422 0.006564 18.05382 16.50288 7.03596 -0.000811 0.006968 -0.002342 18.13839 15.60535 8.57101 0.005130 0.001081 -0.001095 17.11461 15.01160 7.24982 0.001702 -0.000194 -0.001422 19.61665 15.01785 4.57860 0.001747 -0.003606 0.000604 20.94263 16.01436 7.71095 0.002224 0.014854 0.011540 19.64491 8.32241 5.25675 0.001070 -0.005194 -0.022249 20.47583 8.01615 7.52984 -0.003714 -0.000019 -0.010809 16.09880 5.75676 6.14428 0.001934 0.002759 0.001756 17.10706 7.25261 4.45805 -0.000722 0.008945 -0.005679 16.08158 8.29880 8.67215 -0.017427 -0.004077 -0.003740 16.68481 5.92212 8.75266 -0.010186 -0.021001 -0.006059 18.45115 8.65998 10.10367 0.020126 0.063868 0.016483 19.06573 7.10696 10.07769 0.080308 -0.042952 0.018168 19.13939 5.36262 4.42533 -0.020087 -0.003068 0.007831 18.68707 4.38392 5.70686 -0.019885 0.028908 -0.031189 ----------------------------------------------------------------------------------- total drift: 0.020043 -0.038775 0.022444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4998574660 eV energy without entropy= -383.5495003885 energy(sigma->0) = -383.51640511 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.178 5 0.673 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.235 1.895 16 0.679 0.978 0.236 1.893 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.234 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.211 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 0.154 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 0.152 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 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 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 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 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 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 716.751 User time (sec): 649.522 System time (sec): 67.229 Elapsed time (sec): 720.001 Maximum memory used (kb): 1305556. Average memory used (kb): N/A Minor page faults: 399110 Major page faults: 0 Voluntary context switches: 12567