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 2024.09.28 23:17:50 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- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 37 1.10 39 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 0.499- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 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 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 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 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 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 0.185 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 1.66 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- 49 1.02 48 1.02 11 1.73 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 15 1.75 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 72 1.02 71 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 0.238- 2 1.10 36 0.233 0.381 0.220- 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 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 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 0.571 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 0.572- 5 1.10 56 0.534 0.543 0.468- 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 0.571 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 1.50 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 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207669170 0.528226870 0.314037380 0.259628650 0.398078160 0.265168790 0.129435890 0.457023140 0.215274890 0.652521590 0.637564070 0.498664010 0.555966710 0.579855200 0.499920660 0.602590040 0.774687710 0.498526970 0.261594660 0.491252120 0.272205070 0.160976250 0.536735850 0.233021130 0.353069690 0.540479270 0.348289070 0.442219060 0.475990820 0.348958460 0.367423280 0.423330860 0.472678840 0.613049200 0.573746830 0.450763330 0.650185990 0.724245150 0.453832570 0.643327060 0.421119120 0.447138620 0.578433840 0.319701910 0.376729660 0.573346570 0.365632190 0.571714240 0.274211480 0.524419330 0.174429260 0.301590740 0.511521140 0.343175370 0.185484130 0.562540790 0.138752530 0.125632040 0.597896420 0.259928750 0.610726450 0.582012430 0.341071150 0.632733430 0.499020350 0.475018380 0.645867250 0.713471960 0.343321280 0.697775190 0.765575660 0.469478370 0.387822170 0.477537410 0.389881780 0.338310310 0.461162840 0.558099360 0.464149380 0.555653040 0.355124700 0.598012750 0.368951190 0.465293690 0.608550460 0.384402960 0.658722690 0.613483130 0.257033040 0.339465080 0.196064030 0.499629140 0.372507660 0.215502470 0.579060040 0.338210370 0.248668100 0.544460510 0.143679240 0.254485060 0.375108970 0.331032860 0.291363140 0.379062360 0.238393980 0.232869540 0.380965670 0.220481500 0.102921590 0.463194490 0.165228740 0.113903460 0.439257790 0.277461210 0.151850720 0.417214740 0.191655730 0.166993960 0.585646190 0.095542400 0.097253910 0.585530570 0.286003260 0.369453190 0.560419160 0.258374610 0.351930250 0.599290670 0.409309760 0.466263130 0.423588790 0.401644780 0.444352840 0.458667170 0.252263990 0.335942990 0.374178330 0.432421920 0.406890400 0.389098280 0.511987760 0.306680240 0.477637500 0.547158110 0.354311890 0.491536860 0.602099660 0.487082200 0.570652070 0.309236430 0.470005280 0.577878150 0.415064750 0.648387240 0.639125130 0.571749780 0.686578380 0.618789840 0.486211580 0.623066150 0.624402830 0.319270100 0.556109890 0.569941480 0.571951640 0.533944240 0.542934390 0.468070090 0.541512920 0.629869080 0.488965660 0.601827560 0.825106900 0.469139350 0.604638350 0.780201630 0.571466790 0.570510030 0.750513480 0.483324210 0.653888960 0.750873000 0.305375500 0.698126820 0.800627730 0.514087920 0.654886430 0.416067500 0.350381940 0.682529320 0.400743880 0.501924800 0.536684250 0.287718380 0.409599980 0.570286160 0.362588170 0.297140050 0.536153070 0.415021730 0.577941040 0.556135020 0.296210290 0.583449930 0.615126580 0.432976040 0.673636000 0.635565530 0.355284420 0.671795740 0.638108980 0.268093180 0.295195080 0.623037010 0.219268590 0.380686120 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) 0.20766917 0.52822687 0.31403738 0.25962865 0.39807816 0.26516879 0.12943589 0.45702314 0.21527489 0.65252159 0.63756407 0.49866401 0.55596671 0.57985520 0.49992066 0.60259004 0.77468771 0.49852697 0.26159466 0.49125212 0.27220507 0.16097625 0.53673585 0.23302113 0.35306969 0.54047927 0.34828907 0.44221906 0.47599082 0.34895846 0.36742328 0.42333086 0.47267884 0.61304920 0.57374683 0.45076333 0.65018599 0.72424515 0.45383257 0.64332706 0.42111912 0.44713862 0.57843384 0.31970191 0.37672966 0.57334657 0.36563219 0.57171424 0.27421148 0.52441933 0.17442926 0.30159074 0.51152114 0.34317537 0.18548413 0.56254079 0.13875253 0.12563204 0.59789642 0.25992875 0.61072645 0.58201243 0.34107115 0.63273343 0.49902035 0.47501838 0.64586725 0.71347196 0.34332128 0.69777519 0.76557566 0.46947837 0.38782217 0.47753741 0.38988178 0.33831031 0.46116284 0.55809936 0.46414938 0.55565304 0.35512470 0.59801275 0.36895119 0.46529369 0.60855046 0.38440296 0.65872269 0.61348313 0.25703304 0.33946508 0.19606403 0.49962914 0.37250766 0.21550247 0.57906004 0.33821037 0.24866810 0.54446051 0.14367924 0.25448506 0.37510897 0.33103286 0.29136314 0.37906236 0.23839398 0.23286954 0.38096567 0.22048150 0.10292159 0.46319449 0.16522874 0.11390346 0.43925779 0.27746121 0.15185072 0.41721474 0.19165573 0.16699396 0.58564619 0.09554240 0.09725391 0.58553057 0.28600326 0.36945319 0.56041916 0.25837461 0.35193025 0.59929067 0.40930976 0.46626313 0.42358879 0.40164478 0.44435284 0.45866717 0.25226399 0.33594299 0.37417833 0.43242192 0.40689040 0.38909828 0.51198776 0.30668024 0.47763750 0.54715811 0.35431189 0.49153686 0.60209966 0.48708220 0.57065207 0.30923643 0.47000528 0.57787815 0.41506475 0.64838724 0.63912513 0.57174978 0.68657838 0.61878984 0.48621158 0.62306615 0.62440283 0.31927010 0.55610989 0.56994148 0.57195164 0.53394424 0.54293439 0.46807009 0.54151292 0.62986908 0.48896566 0.60182756 0.82510690 0.46913935 0.60463835 0.78020163 0.57146679 0.57051003 0.75051348 0.48332421 0.65388896 0.75087300 0.30537550 0.69812682 0.80062773 0.51408792 0.65488643 0.41606750 0.35038194 0.68252932 0.40074388 0.50192480 0.53668425 0.28771838 0.40959998 0.57028616 0.36258817 0.29714005 0.53615307 0.41502173 0.57794104 0.55613502 0.29621029 0.58344993 0.61512658 0.43297604 0.67363600 0.63556553 0.35528442 0.67179574 0.63810898 0.26809318 0.29519508 0.62303701 0.21926859 0.38068612 position of ions in cartesian coordinates (Angst): 6.23007510 10.56453740 4.71056070 7.78885950 7.96156320 3.97753185 3.88307670 9.14046280 3.22912335 19.57564770 12.75128140 7.47996015 16.67900130 11.59710400 7.49880990 18.07770120 15.49375420 7.47790455 7.84783980 9.82504240 4.08307605 4.82928750 10.73471700 3.49531695 10.59209070 10.80958540 5.22433605 13.26657180 9.51981640 5.23437690 11.02269840 8.46661720 7.09018260 18.39147600 11.47493660 6.76144995 19.50557970 14.48490300 6.80748855 19.29981180 8.42238240 6.70707930 17.35301520 6.39403820 5.65094490 17.20039710 7.31264380 8.57571360 8.22634440 10.48838660 2.61643890 9.04772220 10.23042280 5.14763055 5.56452390 11.25081580 2.08128795 3.76896120 11.95792840 3.89893125 18.32179350 11.64024860 5.11606725 18.98200290 9.98040700 7.12527570 19.37601750 14.26943920 5.14981920 20.93325570 15.31151320 7.04217555 11.63466510 9.55074820 5.84822670 10.14930930 9.22325680 8.37149040 13.92448140 11.11306080 5.32687050 17.94038250 7.37902380 6.97940535 18.25651380 7.68805920 9.88084035 18.40449390 5.14066080 5.09197620 5.88192090 9.99258280 5.58761490 6.46507410 11.58120080 5.07315555 7.46004300 10.88921020 2.15518860 7.63455180 7.50217940 4.96549290 8.74089420 7.58124720 3.57590970 6.98608620 7.61931340 3.30722250 3.08764770 9.26388980 2.47843110 3.41710380 8.78515580 4.16191815 4.55552160 8.34429480 2.87483595 5.00981880 11.71292380 1.43313600 2.91761730 11.71061140 4.29004890 11.08359570 11.20838320 3.87561915 10.55790750 11.98581340 6.13964640 13.98789390 8.47177580 6.02467170 13.33058520 9.17334340 3.78395985 10.07828970 7.48356660 6.48632880 12.20671200 7.78196560 7.67981640 9.20040720 9.55275000 8.20737165 10.62935670 9.83073720 9.03149490 14.61246600 11.41304140 4.63854645 14.10015840 11.55756300 6.22597125 19.45161720 12.78250260 8.57624670 20.59735140 12.37579680 7.29317370 18.69198450 12.48805660 4.78905150 16.68329670 11.39882960 8.57927460 16.01832720 10.85868780 7.02105135 16.24538760 12.59738160 7.33448490 18.05482680 16.50213800 7.03709025 18.13915050 15.60403260 8.57200185 17.11530090 15.01026960 7.24986315 19.61666880 15.01746000 4.58063250 20.94380460 16.01255460 7.71131880 19.64659290 8.32135000 5.25572910 20.47587960 8.01487760 7.52887200 16.10052750 5.75436760 6.14399970 17.10858480 7.25176340 4.45710075 16.08459210 8.30043460 8.66911560 16.68405060 5.92420580 8.75174895 18.45379740 8.65952080 10.10454000 19.06696590 7.10568840 10.07693610 19.14326940 5.36186360 4.42792620 18.69111030 4.38537180 5.71029180 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2383 Maximum index for augmentation-charges 1422 (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) : 0.1448801E+04 (-0.4419463E+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 = 14193.96154435 -Hartree energ DENC = -19712.26276313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84645842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00196666 eigenvalues EBANDS = -1102.59632380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.80083468 eV energy without entropy = 1448.79886802 energy(sigma->0) = 1448.80017912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224048E+04 (-0.1148269E+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 = 14193.96154435 -Hartree energ DENC = -19712.26276313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84645842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03413352 eigenvalues EBANDS = -2326.67696262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.75236272 eV energy without entropy = 224.71822920 energy(sigma->0) = 224.74098488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871854E+03 (-0.5835248E+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 = 14193.96154435 -Hartree energ DENC = -19712.26276313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84645842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02572745 eigenvalues EBANDS = -2913.85392973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.43301045 eV energy without entropy = -362.45873791 energy(sigma->0) = -362.44158627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7094632E+02 (-0.7071421E+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 = 14193.96154435 -Hartree energ DENC = -19712.26276313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84645842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03926064 eigenvalues EBANDS = -2984.81377856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.37932611 eV energy without entropy = -433.41858674 energy(sigma->0) = -433.39241299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590970E+01 (-0.1588252E+01) number of electron 183.9999975 magnetization augmentation part 8.2852646 magnetization Broyden mixing: rms(total) = 0.42603E+01 rms(broyden)= 0.42578E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -19712.26276313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84645842 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03946605 eigenvalues EBANDS = -2986.40495426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97029639 eV energy without entropy = -435.00976244 energy(sigma->0) = -434.98345174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4592186E+02 (-0.1479152E+02) number of electron 183.9999983 magnetization augmentation part 6.3925926 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20140.80269454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.14230220 PAW double counting = 10121.41257779 -9975.91977763 entropy T*S EENTRO = 0.04965327 eigenvalues EBANDS = -2532.13375111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04844007 eV energy without entropy = -389.09809334 energy(sigma->0) = -389.06499116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3445693E+01 (-0.1365631E+01) number of electron 183.9999983 magnetization augmentation part 6.0994575 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20283.83829410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35209715 PAW double counting = 15016.16353201 -14871.39259129 entropy T*S EENTRO = 0.02819905 eigenvalues EBANDS = -2393.11893999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60274723 eV energy without entropy = -385.63094628 energy(sigma->0) = -385.61214691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1471318E+01 (-0.2058088E+00) number of electron 183.9999982 magnetization augmentation part 6.1960024 magnetization Broyden mixing: rms(total) = 0.43222E+00 rms(broyden)= 0.43215E+00 rms(prec ) = 0.45161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.2744 1.0748 1.0748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20356.83570225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31752010 PAW double counting = 17230.79766684 -17086.23542647 entropy T*S EENTRO = 0.04346904 eigenvalues EBANDS = -2322.42220631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13142910 eV energy without entropy = -384.17489814 energy(sigma->0) = -384.14591878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5438284E+00 (-0.1516402E+00) number of electron 183.9999981 magnetization augmentation part 6.1674392 magnetization Broyden mixing: rms(total) = 0.13387E+00 rms(broyden)= 0.13372E+00 rms(prec ) = 0.15282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 2.2842 1.1096 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20439.86205046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52087901 PAW double counting = 18920.41743433 -18776.16454050 entropy T*S EENTRO = 0.02708192 eigenvalues EBANDS = -2242.72965488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58760065 eV energy without entropy = -383.61468257 energy(sigma->0) = -383.59662796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5452916E-01 (-0.4269483E-01) number of electron 183.9999981 magnetization augmentation part 6.1600149 magnetization Broyden mixing: rms(total) = 0.98023E-01 rms(broyden)= 0.97869E-01 rms(prec ) = 0.11466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2101 2.3101 1.1147 1.0120 0.8069 0.8069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20456.43862338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93537844 PAW double counting = 18972.55406681 -18828.26898704 entropy T*S EENTRO = 0.02674820 eigenvalues EBANDS = -2226.54490446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53307149 eV energy without entropy = -383.55981969 energy(sigma->0) = -383.54198756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4024222E-01 (-0.9901615E-02) number of electron 183.9999982 magnetization augmentation part 6.1558845 magnetization Broyden mixing: rms(total) = 0.76145E-01 rms(broyden)= 0.76062E-01 rms(prec ) = 0.92834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 2.2455 1.3733 1.1278 1.1278 0.8980 0.5211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20466.48835330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16463686 PAW double counting = 19003.41716788 -18859.10645890 entropy T*S EENTRO = 0.04254646 eigenvalues EBANDS = -2216.72561821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49282927 eV energy without entropy = -383.53537574 energy(sigma->0) = -383.50701143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1215986E-01 (-0.1009707E-01) number of electron 183.9999982 magnetization augmentation part 6.1581021 magnetization Broyden mixing: rms(total) = 0.97787E-01 rms(broyden)= 0.97546E-01 rms(prec ) = 0.11068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 2.0057 2.0057 1.0648 1.0648 0.7613 0.7613 0.3889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20483.20609391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42695617 PAW double counting = 18988.92827597 -18844.55652957 entropy T*S EENTRO = 0.04425689 eigenvalues EBANDS = -2200.32078491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48066941 eV energy without entropy = -383.52492630 energy(sigma->0) = -383.49542171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1933151E-01 (-0.1603736E-01) number of electron 183.9999981 magnetization augmentation part 6.1541072 magnetization Broyden mixing: rms(total) = 0.65178E-01 rms(broyden)= 0.64879E-01 rms(prec ) = 0.77953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1148 2.1258 2.1258 1.0608 1.0608 0.8632 0.8632 0.4094 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20491.57528747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57484368 PAW double counting = 18976.47460475 -18832.08350176 entropy T*S EENTRO = 0.04629221 eigenvalues EBANDS = -2192.10153927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46133791 eV energy without entropy = -383.50763012 energy(sigma->0) = -383.47676865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1063915E-01 (-0.5383009E-02) number of electron 183.9999982 magnetization augmentation part 6.1518582 magnetization Broyden mixing: rms(total) = 0.31103E-01 rms(broyden)= 0.30908E-01 rms(prec ) = 0.42282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2195 2.6125 2.6125 1.1021 1.1021 0.9265 0.9265 0.9032 0.3952 0.3952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20501.56761154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73903989 PAW double counting = 18968.97802904 -18824.56641958 entropy T*S EENTRO = 0.04477767 eigenvalues EBANDS = -2182.28176418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45069876 eV energy without entropy = -383.49547643 energy(sigma->0) = -383.46562465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2709351E-02 (-0.1478018E-02) number of electron 183.9999982 magnetization augmentation part 6.1502017 magnetization Broyden mixing: rms(total) = 0.26317E-01 rms(broyden)= 0.26256E-01 rms(prec ) = 0.33234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2132 2.8363 2.6421 1.1337 1.1337 1.0849 0.9268 0.9268 0.6364 0.4058 0.4058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20520.40759458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01123662 PAW double counting = 18944.85542805 -18800.40651081 entropy T*S EENTRO = 0.04707282 eigenvalues EBANDS = -2163.75087146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44798941 eV energy without entropy = -383.49506223 energy(sigma->0) = -383.46368035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4820397E-02 (-0.8433833E-03) number of electron 183.9999982 magnetization augmentation part 6.1493408 magnetization Broyden mixing: rms(total) = 0.27753E-01 rms(broyden)= 0.27695E-01 rms(prec ) = 0.33114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 3.1678 2.5645 1.1566 1.1566 0.9614 0.9614 1.0160 0.7775 0.5320 0.4189 0.4189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20527.43595736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08900142 PAW double counting = 18935.62310711 -18791.16909473 entropy T*S EENTRO = 0.04962105 eigenvalues EBANDS = -2156.81273723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45280981 eV energy without entropy = -383.50243085 energy(sigma->0) = -383.46935015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4908108E-02 (-0.3510009E-03) number of electron 183.9999982 magnetization augmentation part 6.1486026 magnetization Broyden mixing: rms(total) = 0.19044E-01 rms(broyden)= 0.18974E-01 rms(prec ) = 0.23395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2399 3.4538 2.5848 1.3125 1.3125 0.9870 0.9870 1.1250 0.8976 0.8976 0.4166 0.4166 0.4878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20532.95968645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13112207 PAW double counting = 18923.79629935 -18779.33711652 entropy T*S EENTRO = 0.05091865 eigenvalues EBANDS = -2151.34250496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45771791 eV energy without entropy = -383.50863657 energy(sigma->0) = -383.47469080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1176693E-01 (-0.9238482E-03) number of electron 183.9999982 magnetization augmentation part 6.1474619 magnetization Broyden mixing: rms(total) = 0.29324E-01 rms(broyden)= 0.29244E-01 rms(prec ) = 0.32133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 3.6542 2.5231 1.3595 1.3595 1.0054 1.0054 1.0061 0.8440 0.8440 0.4190 0.4190 0.4857 0.4857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20540.11896618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17627476 PAW double counting = 18913.56085269 -18769.10049027 entropy T*S EENTRO = 0.04946047 eigenvalues EBANDS = -2144.23986626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46948484 eV energy without entropy = -383.51894532 energy(sigma->0) = -383.48597167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3366293E-03 (-0.1927153E-03) number of electron 183.9999982 magnetization augmentation part 6.1481594 magnetization Broyden mixing: rms(total) = 0.17090E-01 rms(broyden)= 0.17080E-01 rms(prec ) = 0.19145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 3.6791 2.5266 1.4868 1.4868 1.0615 1.0615 0.9197 0.9197 0.8763 0.8763 0.4243 0.4243 0.4326 0.4326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20541.46109591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18630848 PAW double counting = 18913.23679822 -18768.77441251 entropy T*S EENTRO = 0.05007552 eigenvalues EBANDS = -2142.91074521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46982147 eV energy without entropy = -383.51989699 energy(sigma->0) = -383.48651331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4891972E-02 (-0.9855931E-04) number of electron 183.9999982 magnetization augmentation part 6.1480877 magnetization Broyden mixing: rms(total) = 0.11253E-01 rms(broyden)= 0.11234E-01 rms(prec ) = 0.13203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 4.5248 2.5167 2.1887 1.3463 1.1652 1.1652 1.0316 1.0316 0.8248 0.8248 0.7977 0.4227 0.4227 0.4686 0.4686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20543.39856073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19392420 PAW double counting = 18916.66650082 -18772.20484103 entropy T*S EENTRO = 0.05020857 eigenvalues EBANDS = -2140.98519522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47471345 eV energy without entropy = -383.52492201 energy(sigma->0) = -383.49144963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7769774E-02 (-0.1090303E-03) number of electron 183.9999982 magnetization augmentation part 6.1477869 magnetization Broyden mixing: rms(total) = 0.11453E-01 rms(broyden)= 0.11433E-01 rms(prec ) = 0.12929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 5.2899 2.5869 2.3186 1.2907 1.2907 1.0939 1.0939 1.0586 0.9486 0.9486 0.6601 0.6601 0.4224 0.4224 0.4948 0.4948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20547.30045057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20883956 PAW double counting = 18916.79465508 -18772.33153262 entropy T*S EENTRO = 0.04953894 eigenvalues EBANDS = -2137.10678356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48248322 eV energy without entropy = -383.53202216 energy(sigma->0) = -383.49899620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4210246E-02 (-0.5187354E-04) number of electron 183.9999982 magnetization augmentation part 6.1479535 magnetization Broyden mixing: rms(total) = 0.44228E-02 rms(broyden)= 0.43957E-02 rms(prec ) = 0.52090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 5.9053 2.6694 2.4892 1.3550 1.3550 1.1189 1.1231 1.1231 0.9908 0.9908 0.7991 0.7991 0.6137 0.4226 0.4226 0.4907 0.4907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20549.01248128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21268584 PAW double counting = 18917.33041176 -18772.86577169 entropy T*S EENTRO = 0.05015726 eigenvalues EBANDS = -2135.40494530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48669347 eV energy without entropy = -383.53685073 energy(sigma->0) = -383.50341255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4119551E-02 (-0.2827391E-04) number of electron 183.9999982 magnetization augmentation part 6.1479843 magnetization Broyden mixing: rms(total) = 0.54600E-02 rms(broyden)= 0.54403E-02 rms(prec ) = 0.60908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 6.5343 2.9234 2.3996 1.5566 1.5566 1.2454 1.2454 0.9683 0.9683 1.0635 1.0635 0.7886 0.6375 0.6375 0.4226 0.4226 0.4938 0.4938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20550.01615093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21135936 PAW double counting = 18918.80843106 -18774.34312201 entropy T*S EENTRO = 0.05010449 eigenvalues EBANDS = -2134.40468494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49081302 eV energy without entropy = -383.54091751 energy(sigma->0) = -383.50751451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3726556E-02 (-0.2940297E-04) number of electron 183.9999982 magnetization augmentation part 6.1479916 magnetization Broyden mixing: rms(total) = 0.36039E-02 rms(broyden)= 0.35978E-02 rms(prec ) = 0.40644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 7.1140 3.3011 2.3667 1.8304 1.8304 1.2055 1.2055 1.1695 1.0144 1.0144 0.9491 0.9491 0.6990 0.6990 0.6246 0.4228 0.4228 0.4875 0.4875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20550.59952911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20573124 PAW double counting = 18919.79245838 -18775.32647470 entropy T*S EENTRO = 0.05035908 eigenvalues EBANDS = -2133.82033440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49453957 eV energy without entropy = -383.54489865 energy(sigma->0) = -383.51132593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1787780E-02 (-0.1338920E-04) number of electron 183.9999982 magnetization augmentation part 6.1479650 magnetization Broyden mixing: rms(total) = 0.19093E-02 rms(broyden)= 0.19001E-02 rms(prec ) = 0.21395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 7.2995 3.5364 2.3299 1.9499 1.9499 1.1394 1.1394 1.1572 1.1572 1.0915 0.9482 0.9482 0.7461 0.7461 0.7044 0.7044 0.4227 0.4227 0.4888 0.4888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20550.88099315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20203615 PAW double counting = 18919.76172911 -18775.29588014 entropy T*S EENTRO = 0.05024583 eigenvalues EBANDS = -2133.53671511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49632735 eV energy without entropy = -383.54657318 energy(sigma->0) = -383.51307596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9789571E-03 (-0.4894444E-05) number of electron 183.9999982 magnetization augmentation part 6.1478427 magnetization Broyden mixing: rms(total) = 0.10137E-02 rms(broyden)= 0.10091E-02 rms(prec ) = 0.11807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 7.6651 3.6730 2.3115 2.3115 1.6656 1.6656 1.0894 1.0894 1.2248 1.2248 0.9591 0.9591 0.8665 0.7483 0.7483 0.7324 0.7324 0.4228 0.4228 0.4887 0.4887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20550.97801143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20074631 PAW double counting = 18920.05670567 -18775.59110716 entropy T*S EENTRO = 0.05016382 eigenvalues EBANDS = -2133.43905347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49730631 eV energy without entropy = -383.54747013 energy(sigma->0) = -383.51402758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5806876E-03 (-0.2038520E-05) number of electron 183.9999982 magnetization augmentation part 6.1478285 magnetization Broyden mixing: rms(total) = 0.12714E-02 rms(broyden)= 0.12696E-02 rms(prec ) = 0.14335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5738 8.0045 4.3616 2.5934 2.5934 1.9663 1.9663 1.1216 1.1216 1.1147 1.1147 0.9601 0.9601 0.9526 0.9286 0.9286 0.7186 0.7186 0.6764 0.4228 0.4228 0.4886 0.4886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20551.06497208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19967589 PAW double counting = 18920.13934251 -18775.67349313 entropy T*S EENTRO = 0.05012975 eigenvalues EBANDS = -2133.35181988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49788700 eV energy without entropy = -383.54801674 energy(sigma->0) = -383.51459691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6649473E-03 (-0.3732245E-05) number of electron 183.9999982 magnetization augmentation part 6.1478568 magnetization Broyden mixing: rms(total) = 0.56062E-03 rms(broyden)= 0.55467E-03 rms(prec ) = 0.62489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5832 8.2156 5.0405 2.5947 2.5947 1.7828 1.7828 1.2534 1.2534 1.0968 1.0968 1.2231 0.9533 0.9533 0.9485 0.9485 0.7182 0.7182 0.7088 0.7088 0.4228 0.4228 0.4886 0.4886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20551.10280521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19835732 PAW double counting = 18920.52092575 -18776.05514629 entropy T*S EENTRO = 0.05014004 eigenvalues EBANDS = -2133.31327349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49855194 eV energy without entropy = -383.54869198 energy(sigma->0) = -383.51526529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1256168E-03 (-0.4346971E-06) number of electron 183.9999982 magnetization augmentation part 6.1478359 magnetization Broyden mixing: rms(total) = 0.51001E-03 rms(broyden)= 0.50960E-03 rms(prec ) = 0.56110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5767 8.3322 5.2453 2.6141 2.6141 1.6572 1.6572 1.4439 1.4439 1.1538 1.1538 0.9550 0.9550 1.0900 1.0382 1.0382 0.7310 0.7310 0.7460 0.7460 0.6736 0.4228 0.4228 0.4886 0.4886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20551.12686304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19842663 PAW double counting = 18920.55128704 -18776.08571432 entropy T*S EENTRO = 0.05013378 eigenvalues EBANDS = -2133.28919759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49867756 eV energy without entropy = -383.54881134 energy(sigma->0) = -383.51538882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5892417E-04 (-0.2433175E-06) number of electron 183.9999982 magnetization augmentation part 6.1478213 magnetization Broyden mixing: rms(total) = 0.33370E-03 rms(broyden)= 0.33337E-03 rms(prec ) = 0.37517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 8.3721 5.3707 2.6077 2.6077 1.8044 1.8044 1.3987 1.3987 1.1718 1.1718 1.1120 1.1120 1.1358 0.9545 0.9545 0.8862 0.8862 0.7244 0.7244 0.7623 0.6917 0.4228 0.4228 0.4886 0.4886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20551.13525968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19842228 PAW double counting = 18920.43502111 -18775.96947449 entropy T*S EENTRO = 0.05014908 eigenvalues EBANDS = -2133.28084472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49873649 eV energy without entropy = -383.54888556 energy(sigma->0) = -383.51545284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6926010E-04 (-0.2002425E-06) number of electron 183.9999982 magnetization augmentation part 6.1478265 magnetization Broyden mixing: rms(total) = 0.19718E-03 rms(broyden)= 0.19567E-03 rms(prec ) = 0.23268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6310 8.6353 5.7647 3.1022 2.4234 2.2578 1.8977 1.8977 1.2103 1.2103 1.1895 1.1895 1.1275 1.1275 0.9590 0.9590 0.8665 0.8665 0.9036 0.8626 0.7259 0.7259 0.6815 0.4228 0.4228 0.4886 0.4886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20551.14496002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19833170 PAW double counting = 18920.29617005 -18775.83059359 entropy T*S EENTRO = 0.05014259 eigenvalues EBANDS = -2133.27114642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49880575 eV energy without entropy = -383.54894833 energy(sigma->0) = -383.51551994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6266613E-04 (-0.2367569E-06) number of electron 183.9999982 magnetization augmentation part 6.1478358 magnetization Broyden mixing: rms(total) = 0.15970E-03 rms(broyden)= 0.15963E-03 rms(prec ) = 0.17560E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6328 8.7043 6.0151 3.4316 2.4613 2.4613 1.8730 1.8730 1.1256 1.1256 1.1307 1.1307 1.0499 1.0499 1.1353 1.1353 1.0275 0.9278 0.9278 0.4228 0.4228 0.4886 0.4886 0.7236 0.7236 0.7767 0.7767 0.6772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20551.15714926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19838672 PAW double counting = 18920.14933246 -18775.68374827 entropy T*S EENTRO = 0.05014492 eigenvalues EBANDS = -2133.25908493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49886841 eV energy without entropy = -383.54901333 energy(sigma->0) = -383.51558338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1796852E-04 (-0.8302686E-07) number of electron 183.9999982 magnetization augmentation part 6.1478343 magnetization Broyden mixing: rms(total) = 0.15712E-03 rms(broyden)= 0.15703E-03 rms(prec ) = 0.16920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6639 8.7362 6.3565 3.9148 2.5726 2.3052 1.8970 1.8970 1.2539 1.2539 1.1692 1.1692 1.2791 1.2791 1.0912 0.9624 0.9624 1.0073 1.0073 0.8632 0.8632 0.7252 0.7252 0.4228 0.4228 0.4886 0.4886 0.7943 0.6820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20551.16216337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19846249 PAW double counting = 18920.13745369 -18775.67187097 entropy T*S EENTRO = 0.05014986 eigenvalues EBANDS = -2133.25416804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49888638 eV energy without entropy = -383.54903624 energy(sigma->0) = -383.51560300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1300706E-04 (-0.7147549E-07) number of electron 183.9999982 magnetization augmentation part 6.1478289 magnetization Broyden mixing: rms(total) = 0.11927E-03 rms(broyden)= 0.11903E-03 rms(prec ) = 0.12718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6715 8.8292 6.5116 4.1660 2.5835 2.1253 2.1253 1.8692 1.8692 1.1751 1.1751 1.1687 1.1687 1.2396 1.2396 0.9928 0.9928 0.9107 0.9107 0.9580 0.9580 0.4228 0.4228 0.4886 0.4886 0.7248 0.7248 0.7781 0.7781 0.6774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20551.16573928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19852886 PAW double counting = 18920.14900607 -18775.68341808 entropy T*S EENTRO = 0.05015285 eigenvalues EBANDS = -2133.25067975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49889939 eV energy without entropy = -383.54905223 energy(sigma->0) = -383.51561700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6285056E-05 (-0.3137782E-07) number of electron 183.9999982 magnetization augmentation part 6.1478289 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.96154435 -Hartree energ DENC = -20551.16698351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19848667 PAW double counting = 18920.17428815 -18775.70867991 entropy T*S EENTRO = 0.05015075 eigenvalues EBANDS = -2133.24941777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49890567 eV energy without entropy = -383.54905642 energy(sigma->0) = -383.51562259 -------------------------------------------------------------------------------------------------------- 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 -57.5877 2 -57.4273 3 -57.9690 4 -57.6529 5 -57.5671 6 -58.0272 7 -93.0714 8 -93.5255 9 -93.0525 10 -92.7848 11 -92.7729 12 -93.1794 13 -93.5806 14 -93.1327 15 -92.8249 16 -92.7871 17 -79.3712 18 -79.7119 19 -80.4348 20 -80.2465 21 -79.5088 22 -79.8096 23 -80.5014 24 -80.3070 25 -71.9750 26 -72.2232 27 -72.2486 28 -71.9368 29 -72.1503 30 -72.3287 31 -41.7057 32 -41.6093 33 -43.4161 34 -41.2227 35 -41.1759 36 -41.2862 37 -41.7673 38 -41.8005 39 -41.7345 40 -44.7580 41 -44.6910 42 -39.7552 43 -39.7379 44 -39.6941 45 -39.7676 46 -39.7241 47 -39.8006 48 -42.9155 49 -42.9378 50 -42.9069 51 -42.9609 52 -41.7696 53 -41.6847 54 -43.5353 55 -41.3964 56 -41.3286 57 -41.4642 58 -41.8230 59 -41.8517 60 -41.7969 61 -44.8250 62 -44.7471 63 -39.9128 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5023.84969 3840.92170 5329.17728 626.55517 -454.62452 1363.26200 Hartree 7007.88259 5973.06422 7570.22078 526.74875 -382.21871 1315.00684 E(xc) -723.82374 -724.08938 -723.89018 0.27566 -0.29813 -0.08058 Local -14023.39149-11803.01629-14866.58738 -1145.30663 815.17592 -2680.04115 n-local -65.28238 -62.94838 -64.69545 0.03912 -0.26788 -1.29002 augment 10.96259 10.20286 10.07448 -0.36778 1.46322 -0.05829 Kinetic 2746.05770 2742.08244 2721.75650 -7.66907 20.72900 3.35111 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9823029 -11.0200918 -11.1812327 0.2752220 -0.0411044 0.1499146 in kB -1.9550663 -1.9617935 -1.9904797 0.0489949 -0.0073174 0.0266878 external PRESSURE = -1.9691132 kB Pullay 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0.313E-03 0.355E-04 -.756E+02 0.573E+02 -.447E+02 0.813E+02 -.614E+02 0.462E+02 -.567E+01 0.415E+01 -.147E+01 0.262E-03 -.164E-03 0.172E-04 -.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.514E+01 -.153E+01 0.477E+01 -.130E-03 -.332E-04 0.127E-03 -.350E+02 0.831E+02 -.331E+02 0.370E+02 -.886E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 -.558E-04 0.144E-03 -.120E-03 ----------------------------------------------------------------------------------------------- 0.394E+02 -.588E+02 -.317E+02 -.504E-12 -.568E-13 0.163E-12 -.394E+02 0.587E+02 0.317E+02 0.751E-03 0.597E-03 -.311E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23008 10.56454 4.71056 0.000991 0.003629 -0.010980 7.78886 7.96156 3.97753 0.012504 -0.004509 0.006236 3.88308 9.14046 3.22912 0.003422 -0.006112 0.001873 19.57565 12.75128 7.47996 0.001034 0.019845 0.004097 16.67900 11.59710 7.49881 0.017641 0.053519 -0.022187 18.07770 15.49375 7.47790 -0.006013 -0.009057 0.001719 7.84784 9.82504 4.08308 0.010419 0.006654 0.004760 4.82929 10.73472 3.49532 -0.002632 -0.001138 0.003102 10.59209 10.80959 5.22434 0.004455 -0.019737 -0.002998 13.26657 9.51982 5.23438 -0.009319 -0.037334 0.007250 11.02270 8.46662 7.09018 0.005172 0.007992 -0.001071 18.39148 11.47494 6.76145 -0.000365 0.006422 -0.007098 19.50558 14.48490 6.80749 -0.027246 -0.023730 -0.017833 19.29981 8.42238 6.70708 0.015825 0.016377 0.007967 17.35302 6.39404 5.65094 0.007969 0.023867 0.006118 17.20040 7.31264 8.57571 0.009924 0.002604 0.037317 8.22634 10.48839 2.61644 -0.001309 -0.021688 0.004175 9.04772 10.23042 5.14763 -0.005508 -0.003484 -0.012565 5.56452 11.25082 2.08129 0.006618 -0.000273 -0.001514 3.76896 11.95793 3.89893 0.015093 -0.003841 0.001567 18.32179 11.64025 5.11607 -0.003837 0.028484 0.000447 18.98200 9.98041 7.12528 0.017931 -0.015954 0.000229 19.37602 14.26944 5.14982 0.019152 0.001099 0.009160 20.93326 15.31151 7.04218 0.021616 0.018731 0.006779 11.63467 9.55075 5.84823 -0.016549 0.004606 0.007103 10.14931 9.22326 8.37149 -0.020339 -0.008647 -0.013457 13.92448 11.11306 5.32687 0.005579 0.045712 -0.003689 17.94038 7.37902 6.97941 -0.009499 -0.016333 -0.025996 18.25651 7.68806 9.88084 -0.021616 -0.027004 -0.017411 18.40449 5.14066 5.09198 0.002387 0.009369 -0.021612 5.88192 9.99258 5.58761 -0.003157 -0.004231 0.003622 6.46507 11.58120 5.07316 0.004004 0.003132 -0.004308 7.46004 10.88921 2.15519 -0.007302 0.006711 -0.010909 7.63455 7.50218 4.96549 -0.003218 -0.004262 -0.002857 8.74089 7.58125 3.57591 -0.011346 0.000324 0.006414 6.98609 7.61931 3.30722 -0.009225 -0.001218 -0.003951 3.08765 9.26389 2.47843 -0.003911 0.004514 -0.004428 3.41710 8.78516 4.16192 -0.001733 0.004648 -0.002862 4.55552 8.34429 2.87484 -0.005683 0.002483 0.001176 5.00982 11.71292 1.43314 -0.004496 0.002761 -0.000495 2.91762 11.71061 4.29005 -0.005754 -0.005396 0.004300 11.08360 11.20838 3.87562 0.001415 0.004810 0.006323 10.55791 11.98581 6.13965 -0.000041 0.011633 0.009956 13.98789 8.47178 6.02467 -0.005935 0.009275 -0.012283 13.33059 9.17334 3.78396 -0.003618 -0.010761 -0.018665 10.07829 7.48357 6.48633 0.000292 0.000183 -0.002941 12.20671 7.78197 7.67982 0.000986 -0.002641 -0.003051 9.20041 9.55275 8.20737 0.009584 -0.004333 0.000497 10.62936 9.83074 9.03149 0.000825 0.009348 0.005640 14.61247 11.41304 4.63855 -0.012430 -0.011662 0.006057 14.10016 11.55756 6.22597 -0.036602 -0.014776 -0.048361 19.45162 12.78250 8.57625 0.003127 -0.001508 -0.003071 20.59735 12.37580 7.29317 0.011281 0.003916 -0.001623 18.69198 12.48806 4.78905 -0.011867 -0.024226 0.008589 16.68330 11.39883 8.57927 0.003116 -0.000650 0.060643 16.01833 10.85869 7.02105 0.029393 -0.021311 0.013524 16.24539 12.59738 7.33448 0.018341 -0.031273 0.012603 18.05483 16.50214 7.03709 -0.000763 0.006823 -0.002854 18.13915 15.60403 8.57200 -0.000929 0.003639 0.001861 17.11530 15.01027 7.24986 0.011873 0.007659 0.003795 19.61667 15.01746 4.58063 0.001612 -0.000042 -0.003380 20.94380 16.01255 7.71132 0.000877 0.001235 -0.001702 19.64659 8.32135 5.25573 -0.003088 0.002119 0.005115 20.47588 8.01488 7.52887 -0.000704 0.003253 0.000826 16.10053 5.75437 6.14400 -0.008353 -0.000241 0.002155 17.10858 7.25176 4.45710 -0.001363 -0.003177 0.005669 16.08459 8.30043 8.66912 -0.004089 -0.004314 0.003335 16.68405 5.92421 8.75175 0.004551 -0.004803 -0.001267 18.45380 8.65952 10.10454 0.004694 0.021759 0.002238 19.06697 7.10569 10.07694 0.004105 0.003981 0.004190 19.14327 5.36186 4.42793 -0.015298 -0.000566 0.004133 18.69111 4.38537 5.71029 -0.002676 -0.012884 0.004859 ----------------------------------------------------------------------------------- total drift: 0.031092 -0.041904 0.016102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4989056724 eV energy without entropy= -383.5490564248 energy(sigma->0) = -383.51562259 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.239 1.902 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.953 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 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 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 0.152 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 0.152 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 0.165 70 0.161 0.004 0.000 0.165 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 745.341 User time (sec): 664.474 System time (sec): 80.867 Elapsed time (sec): 747.046 Maximum memory used (kb): 1303240. Average memory used (kb): N/A Minor page faults: 389511 Major page faults: 0 Voluntary context switches: 13856