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 07:59:31 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.217 0.527 0.329- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.642 0.483- 53 1.10 52 1.11 12 1.84 13 1.86 5 0.559 0.583 0.510- 55 1.11 57 1.13 56 1.13 12 1.83 6 0.593 0.776 0.482- 60 1.10 58 1.10 59 1.10 13 1.89 7 0.271 0.489 0.287- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.171 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.362 0.539 0.363- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.445 0.471 0.348- 45 1.49 44 1.54 25 1.73 27 1.83 11 0.376 0.421 0.489- 47 1.50 46 1.50 26 1.73 25 1.76 12 0.610 0.578 0.444- 22 1.64 21 1.68 5 1.83 4 1.84 13 0.642 0.727 0.437- 24 1.66 23 1.68 4 1.86 6 1.89 14 0.634 0.422 0.432- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.569 0.321 0.362- 65 1.49 66 1.50 30 1.73 28 1.76 16 0.564 0.367 0.557- 67 1.48 68 1.50 29 1.72 28 1.77 17 0.283 0.520 0.188- 33 0.98 7 1.65 18 0.310 0.512 0.359- 7 1.65 9 1.65 19 0.195 0.562 0.155- 40 0.97 8 1.67 20 0.135 0.595 0.277- 41 0.98 8 1.66 21 0.597 0.586 0.335- 54 0.99 12 1.68 22 0.627 0.501 0.459- 14 1.64 12 1.64 23 0.638 0.715 0.327- 61 0.97 13 1.68 24 0.689 0.771 0.453- 62 0.96 13 1.66 25 0.395 0.473 0.403- 10 1.73 9 1.75 11 1.76 26 0.347 0.459 0.575- 48 1.01 49 1.02 11 1.73 27 0.453 0.561 0.332- 51 1.07 50 1.10 10 1.83 28 0.588 0.371 0.450- 14 1.74 15 1.76 16 1.77 29 0.599 0.386 0.642- 69 1.03 70 1.03 16 1.72 30 0.604 0.258 0.323- 71 1.01 72 1.02 15 1.73 31 0.206 0.498 0.387- 1 1.10 32 0.225 0.577 0.353- 1 1.10 33 0.258 0.543 0.158- 17 0.98 34 0.264 0.373 0.347- 2 1.10 35 0.301 0.377 0.255- 2 1.10 36 0.242 0.379 0.237- 2 1.10 37 0.112 0.462 0.180- 3 1.10 38 0.123 0.438 0.293- 3 1.10 39 0.161 0.415 0.207- 3 1.10 40 0.176 0.584 0.111- 19 0.97 41 0.106 0.582 0.303- 20 0.98 42 0.378 0.559 0.274- 9 1.48 43 0.362 0.598 0.426- 9 1.50 44 0.476 0.430 0.410- 10 1.54 45 0.450 0.443 0.257- 10 1.49 46 0.345 0.371 0.449- 11 1.50 47 0.417 0.387 0.527- 11 1.50 48 0.316 0.476 0.563- 26 1.01 49 0.363 0.490 0.618- 26 1.02 50 0.489 0.562 0.315- 27 1.10 51 0.448 0.582 0.397- 27 1.07 52 0.641 0.641 0.555- 4 1.11 53 0.685 0.626 0.473- 4 1.10 54 0.612 0.624 0.305- 21 0.99 55 0.559 0.583 0.584- 5 1.11 56 0.548 0.533 0.483- 5 1.13 57 0.538 0.626 0.485- 5 1.13 58 0.592 0.827 0.453- 6 1.10 59 0.595 0.782 0.555- 6 1.10 60 0.561 0.753 0.468- 6 1.10 61 0.644 0.752 0.289- 23 0.97 62 0.689 0.804 0.499- 24 0.96 63 0.645 0.418 0.335- 14 1.50 64 0.674 0.402 0.487- 14 1.49 65 0.527 0.290 0.395- 15 1.49 66 0.561 0.365 0.282- 15 1.50 67 0.527 0.416 0.566- 16 1.48 68 0.547 0.297 0.568- 16 1.50 69 0.605 0.435 0.659- 29 1.03 70 0.627 0.357 0.657- 29 1.03 71 0.628 0.270 0.279- 30 1.01 72 0.613 0.220 0.363- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.217130110 0.526526270 0.328766980 0.269299010 0.395935470 0.281413630 0.138992000 0.455192180 0.230287980 0.649840970 0.641712930 0.483319870 0.559052130 0.583438370 0.510435950 0.593114440 0.776233120 0.482396700 0.270805810 0.489178390 0.287051610 0.170509450 0.534889270 0.248162500 0.361716290 0.539313830 0.363046260 0.445176270 0.471420300 0.348143540 0.376136220 0.420766560 0.489331260 0.610166350 0.578149460 0.444000380 0.641903290 0.727270320 0.437294360 0.634470130 0.421980430 0.432290780 0.569110720 0.321204580 0.361723280 0.563594580 0.367256530 0.556814330 0.283333810 0.520098040 0.187896380 0.309867370 0.511758640 0.358527090 0.195054720 0.562036930 0.154905980 0.135056050 0.594995800 0.276689650 0.597418950 0.585904330 0.335230640 0.627186470 0.500841620 0.459323460 0.637945920 0.714736840 0.327014930 0.688628170 0.770581960 0.453145860 0.394600880 0.473473360 0.402843160 0.347135160 0.459023580 0.575136240 0.452896320 0.561182240 0.332061110 0.588475420 0.370914370 0.450281180 0.599416230 0.386063130 0.642346150 0.603501270 0.258468040 0.322846610 0.205697910 0.498055970 0.387449290 0.225357540 0.577331450 0.352502170 0.258295600 0.542707190 0.158215300 0.263984340 0.372643320 0.346965400 0.300954470 0.376712930 0.254601060 0.242489180 0.379421580 0.236500150 0.112399460 0.461756550 0.180481130 0.123334450 0.438000150 0.292677670 0.161006410 0.414814800 0.206952790 0.176154880 0.584295900 0.111143260 0.106457050 0.582145500 0.302676310 0.378079320 0.558769950 0.273541760 0.361781570 0.597704170 0.425532030 0.475748080 0.430304660 0.410083390 0.450410270 0.442962050 0.256772700 0.344699600 0.370569270 0.449394830 0.416552020 0.387348610 0.527317270 0.315994940 0.476015870 0.562877840 0.363135560 0.490408920 0.617933740 0.488724060 0.562470770 0.315314500 0.447820040 0.582365290 0.396878250 0.641098470 0.641333790 0.555214350 0.684615190 0.625769670 0.472801800 0.611587170 0.624438310 0.305302440 0.559484480 0.582574760 0.584142470 0.548179550 0.533250570 0.483214800 0.537688840 0.625621790 0.484936560 0.592285080 0.826815430 0.453155180 0.595292160 0.782094690 0.555413180 0.560691420 0.752679190 0.467871130 0.644439880 0.752432590 0.288656340 0.688536990 0.803820840 0.499192120 0.645270770 0.417648830 0.334605990 0.673746840 0.401985650 0.487040540 0.527174490 0.289550960 0.394671490 0.560804090 0.364739000 0.281968940 0.526733750 0.416251290 0.566064750 0.546633650 0.297420530 0.568463920 0.605155660 0.435019600 0.659026840 0.626611380 0.356655850 0.657321120 0.628064920 0.269586670 0.279033970 0.612971850 0.220261280 0.363171180 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) 0.21713011 0.52652627 0.32876698 0.26929901 0.39593547 0.28141363 0.13899200 0.45519218 0.23028798 0.64984097 0.64171293 0.48331987 0.55905213 0.58343837 0.51043595 0.59311444 0.77623312 0.48239670 0.27080581 0.48917839 0.28705161 0.17050945 0.53488927 0.24816250 0.36171629 0.53931383 0.36304626 0.44517627 0.47142030 0.34814354 0.37613622 0.42076656 0.48933126 0.61016635 0.57814946 0.44400038 0.64190329 0.72727032 0.43729436 0.63447013 0.42198043 0.43229078 0.56911072 0.32120458 0.36172328 0.56359458 0.36725653 0.55681433 0.28333381 0.52009804 0.18789638 0.30986737 0.51175864 0.35852709 0.19505472 0.56203693 0.15490598 0.13505605 0.59499580 0.27668965 0.59741895 0.58590433 0.33523064 0.62718647 0.50084162 0.45932346 0.63794592 0.71473684 0.32701493 0.68862817 0.77058196 0.45314586 0.39460088 0.47347336 0.40284316 0.34713516 0.45902358 0.57513624 0.45289632 0.56118224 0.33206111 0.58847542 0.37091437 0.45028118 0.59941623 0.38606313 0.64234615 0.60350127 0.25846804 0.32284661 0.20569791 0.49805597 0.38744929 0.22535754 0.57733145 0.35250217 0.25829560 0.54270719 0.15821530 0.26398434 0.37264332 0.34696540 0.30095447 0.37671293 0.25460106 0.24248918 0.37942158 0.23650015 0.11239946 0.46175655 0.18048113 0.12333445 0.43800015 0.29267767 0.16100641 0.41481480 0.20695279 0.17615488 0.58429590 0.11114326 0.10645705 0.58214550 0.30267631 0.37807932 0.55876995 0.27354176 0.36178157 0.59770417 0.42553203 0.47574808 0.43030466 0.41008339 0.45041027 0.44296205 0.25677270 0.34469960 0.37056927 0.44939483 0.41655202 0.38734861 0.52731727 0.31599494 0.47601587 0.56287784 0.36313556 0.49040892 0.61793374 0.48872406 0.56247077 0.31531450 0.44782004 0.58236529 0.39687825 0.64109847 0.64133379 0.55521435 0.68461519 0.62576967 0.47280180 0.61158717 0.62443831 0.30530244 0.55948448 0.58257476 0.58414247 0.54817955 0.53325057 0.48321480 0.53768884 0.62562179 0.48493656 0.59228508 0.82681543 0.45315518 0.59529216 0.78209469 0.55541318 0.56069142 0.75267919 0.46787113 0.64443988 0.75243259 0.28865634 0.68853699 0.80382084 0.49919212 0.64527077 0.41764883 0.33460599 0.67374684 0.40198565 0.48704054 0.52717449 0.28955096 0.39467149 0.56080409 0.36473900 0.28196894 0.52673375 0.41625129 0.56606475 0.54663365 0.29742053 0.56846392 0.60515566 0.43501960 0.65902684 0.62661138 0.35665585 0.65732112 0.62806492 0.26958667 0.27903397 0.61297185 0.22026128 0.36317118 position of ions in cartesian coordinates (Angst): 6.51390330 10.53052540 4.93150470 8.07897030 7.91870940 4.22120445 4.16976000 9.10384360 3.45431970 19.49522910 12.83425860 7.24979805 16.77156390 11.66876740 7.65653925 17.79343320 15.52466240 7.23595050 8.12417430 9.78356780 4.30577415 5.11528350 10.69778540 3.72243750 10.85148870 10.78627660 5.44569390 13.35528810 9.42840600 5.22215310 11.28408660 8.41533120 7.33996890 18.30499050 11.56298920 6.66000570 19.25709870 14.54540640 6.55941540 19.03410390 8.43960860 6.48436170 17.07332160 6.42409160 5.42584920 16.90783740 7.34513060 8.35221495 8.50001430 10.40196080 2.81844570 9.29602110 10.23517280 5.37790635 5.85164160 11.24073860 2.32358970 4.05168150 11.89991600 4.15034475 17.92256850 11.71808660 5.02845960 18.81559410 10.01683240 6.88985190 19.13837760 14.29473680 4.90522395 20.65884510 15.41163920 6.79718790 11.83802640 9.46946720 6.04264740 10.41405480 9.18047160 8.62704360 13.58688960 11.22364480 4.98091665 17.65426260 7.41828740 6.75421770 17.98248690 7.72126260 9.63519225 18.10503810 5.16936080 4.84269915 6.17093730 9.96111940 5.81173935 6.76072620 11.54662900 5.28753255 7.74886800 10.85414380 2.37322950 7.91953020 7.45286640 5.20448100 9.02863410 7.53425860 3.81901590 7.27467540 7.58843160 3.54750225 3.37198380 9.23513100 2.70721695 3.70003350 8.76000300 4.39016505 4.83019230 8.29629600 3.10429185 5.28464640 11.68591800 1.66714890 3.19371150 11.64291000 4.54014465 11.34237960 11.17539900 4.10312640 10.85344710 11.95408340 6.38298045 14.27244240 8.60609320 6.15125085 13.51230810 8.85924100 3.85159050 10.34098800 7.41138540 6.74092245 12.49656060 7.74697220 7.90975905 9.47984820 9.52031740 8.44316760 10.89406680 9.80817840 9.26900610 14.66172180 11.24941540 4.72971750 13.43460120 11.64730580 5.95317375 19.23295410 12.82667580 8.32821525 20.53845570 12.51539340 7.09202700 18.34761510 12.48876620 4.57953660 16.78453440 11.65149520 8.76213705 16.44538650 10.66501140 7.24822200 16.13066520 12.51243580 7.27404840 17.76855240 16.53630860 6.79732770 17.85876480 15.64189380 8.33119770 16.82074260 15.05358380 7.01806695 19.33319640 15.04865180 4.32984510 20.65610970 16.07641680 7.48788180 19.35812310 8.35297660 5.01908985 20.21240520 8.03971300 7.30560810 15.81523470 5.79101920 5.92007235 16.82412270 7.29478000 4.22953410 15.80201250 8.32502580 8.49097125 16.39900950 5.94841060 8.52695880 18.15466980 8.70039200 9.88540260 18.79834140 7.13311700 9.85981680 18.84194760 5.39173340 4.18550955 18.38915550 4.40522560 5.44756770 -------------------------------------------------------------------------------------------------------- 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 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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 2397 Maximum index for augmentation-charges 1423 (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) : 0.1441610E+04 (-0.4419615E+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 = 14772.68806550 -Hartree energ DENC = -20298.67389782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71488238 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04049338 eigenvalues EBANDS = -1102.00929403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1441.61020160 eV energy without entropy = 1441.56970822 energy(sigma->0) = 1441.59670381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1206665E+04 (-0.1131380E+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 = 14772.68806550 -Hartree energ DENC = -20298.67389782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71488238 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05837764 eigenvalues EBANDS = -2308.69231252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 234.94506737 eV energy without entropy = 234.88668974 energy(sigma->0) = 234.92560816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6003356E+03 (-0.5968539E+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 = 14772.68806550 -Hartree energ DENC = -20298.67389782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71488238 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03405872 eigenvalues EBANDS = -2909.00360974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.39054877 eV energy without entropy = -365.42460749 energy(sigma->0) = -365.40190167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6617305E+02 (-0.6593414E+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 = 14772.68806550 -Hartree energ DENC = -20298.67389782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71488238 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01718350 eigenvalues EBANDS = -2975.15978549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.56359974 eV energy without entropy = -431.58078324 energy(sigma->0) = -431.56932757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1468509E+01 (-0.1465973E+01) number of electron 184.0000044 magnetization augmentation part 8.2398241 magnetization Broyden mixing: rms(total) = 0.42374E+01 rms(broyden)= 0.42350E+01 rms(prec ) = 0.43972E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -20298.67389782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.71488238 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01722182 eigenvalues EBANDS = -2976.62833322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03210915 eV energy without entropy = -433.04933097 energy(sigma->0) = -433.03784976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4528109E+02 (-0.1496560E+02) number of electron 184.0000031 magnetization augmentation part 6.3263077 magnetization Broyden mixing: rms(total) = 0.20702E+01 rms(broyden)= 0.20694E+01 rms(prec ) = 0.21080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 1.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -20724.99826709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.80692225 PAW double counting = 10082.23949786 -9936.69199939 entropy T*S EENTRO = 0.04755752 eigenvalues EBANDS = -2525.08449928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.75101703 eV energy without entropy = -387.79857455 energy(sigma->0) = -387.76686953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3341109E+01 (-0.1284721E+01) number of electron 184.0000031 magnetization augmentation part 6.0519443 magnetization Broyden mixing: rms(total) = 0.10361E+01 rms(broyden)= 0.10359E+01 rms(prec ) = 0.10615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 1.2807 1.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -20863.51133905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.69822885 PAW double counting = 14877.75448961 -14732.86295066 entropy T*S EENTRO = 0.02575180 eigenvalues EBANDS = -2390.44385960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.40990795 eV energy without entropy = -384.43565975 energy(sigma->0) = -384.41849189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1462432E+01 (-0.2252761E+00) number of electron 184.0000031 magnetization augmentation part 6.1415986 magnetization Broyden mixing: rms(total) = 0.43310E+00 rms(broyden)= 0.43304E+00 rms(prec ) = 0.45232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 2.2523 1.0666 1.0666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -20937.77135719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.70555719 PAW double counting = 17086.14455918 -16941.46122431 entropy T*S EENTRO = 0.03490909 eigenvalues EBANDS = -2318.52969088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94747582 eV energy without entropy = -382.98238491 energy(sigma->0) = -382.95911218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5589788E+00 (-0.1136663E+00) number of electron 184.0000031 magnetization augmentation part 6.1183410 magnetization Broyden mixing: rms(total) = 0.11939E+00 rms(broyden)= 0.11927E+00 rms(prec ) = 0.13972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 2.2882 1.1185 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21019.79908524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.75491656 PAW double counting = 18733.26045851 -18588.85690714 entropy T*S EENTRO = 0.03681943 eigenvalues EBANDS = -2239.71447021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.38849700 eV energy without entropy = -382.42531642 energy(sigma->0) = -382.40077014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5323637E-01 (-0.4488162E-01) number of electron 184.0000030 magnetization augmentation part 6.1062305 magnetization Broyden mixing: rms(total) = 0.98919E-01 rms(broyden)= 0.98740E-01 rms(prec ) = 0.11561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1972 2.3091 1.1554 0.9182 0.8016 0.8016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21040.24241038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.31168751 PAW double counting = 18821.02663043 -18676.59637307 entropy T*S EENTRO = 0.04699218 eigenvalues EBANDS = -2219.81155841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33526063 eV energy without entropy = -382.38225281 energy(sigma->0) = -382.35092469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3914669E-01 (-0.8083061E-02) number of electron 184.0000030 magnetization augmentation part 6.1050614 magnetization Broyden mixing: rms(total) = 0.68733E-01 rms(broyden)= 0.68639E-01 rms(prec ) = 0.84763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 2.2593 1.3712 1.1087 1.1087 0.8945 0.5136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21048.90358514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50104116 PAW double counting = 18845.22714934 -18700.77250306 entropy T*S EENTRO = 0.05377503 eigenvalues EBANDS = -2211.33176236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29611394 eV energy without entropy = -382.34988898 energy(sigma->0) = -382.31403895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1763966E-01 (-0.5457091E-02) number of electron 184.0000030 magnetization augmentation part 6.1030059 magnetization Broyden mixing: rms(total) = 0.95000E-01 rms(broyden)= 0.94773E-01 rms(prec ) = 0.10967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1396 2.0223 2.0223 1.0710 1.0710 0.7022 0.7022 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21064.96507847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.75170450 PAW double counting = 18836.75274904 -18692.24174472 entropy T*S EENTRO = 0.05153047 eigenvalues EBANDS = -2195.55740619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27847428 eV energy without entropy = -382.33000475 energy(sigma->0) = -382.29565111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1720829E-01 (-0.8622242E-02) number of electron 184.0000031 magnetization augmentation part 6.1048722 magnetization Broyden mixing: rms(total) = 0.47500E-01 rms(broyden)= 0.47140E-01 rms(prec ) = 0.60923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 2.3130 2.3130 1.0617 1.0617 0.8955 0.8955 0.3957 0.3957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21074.45682830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90347244 PAW double counting = 18824.69716439 -18680.16022387 entropy T*S EENTRO = 0.05747729 eigenvalues EBANDS = -2186.23209905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.26126600 eV energy without entropy = -382.31874329 energy(sigma->0) = -382.28042509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8096890E-02 (-0.2208191E-02) number of electron 184.0000030 magnetization augmentation part 6.0989145 magnetization Broyden mixing: rms(total) = 0.35985E-01 rms(broyden)= 0.35852E-01 rms(prec ) = 0.46242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 2.6045 2.6045 1.1093 1.1093 0.9274 0.7623 0.7623 0.3590 0.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21089.56083666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14945003 PAW double counting = 18813.79300926 -18669.22808605 entropy T*S EENTRO = 0.05269996 eigenvalues EBANDS = -2171.38917675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25316911 eV energy without entropy = -382.30586907 energy(sigma->0) = -382.27073576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9506353E-03 (-0.1525186E-02) number of electron 184.0000030 magnetization augmentation part 6.0984631 magnetization Broyden mixing: rms(total) = 0.42613E-01 rms(broyden)= 0.42489E-01 rms(prec ) = 0.49521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1709 2.9701 2.5641 1.1469 1.1469 0.9708 0.8644 0.8644 0.5074 0.3368 0.3368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21100.67772359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30030976 PAW double counting = 18800.74404302 -18656.15623127 entropy T*S EENTRO = 0.05074621 eigenvalues EBANDS = -2160.44313369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25221847 eV energy without entropy = -382.30296468 energy(sigma->0) = -382.26913387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2304615E-02 (-0.8325397E-03) number of electron 184.0000030 magnetization augmentation part 6.0981941 magnetization Broyden mixing: rms(total) = 0.13777E-01 rms(broyden)= 0.13649E-01 rms(prec ) = 0.20312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 3.4363 2.5135 1.2628 1.2628 0.9843 0.9843 0.8085 0.8085 0.5421 0.3427 0.3427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21109.41264817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39863185 PAW double counting = 18787.42453166 -18642.82862963 entropy T*S EENTRO = 0.05233907 eigenvalues EBANDS = -2151.81851897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.25452309 eV energy without entropy = -382.30686216 energy(sigma->0) = -382.27196944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1006199E-01 (-0.4729788E-03) number of electron 184.0000030 magnetization augmentation part 6.0970223 magnetization Broyden mixing: rms(total) = 0.11322E-01 rms(broyden)= 0.11285E-01 rms(prec ) = 0.15367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3114 4.2207 2.4808 1.9014 1.2063 1.2063 0.8768 0.8768 0.9107 0.8006 0.5700 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21118.62761012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47022216 PAW double counting = 18768.72556430 -18624.12270157 entropy T*S EENTRO = 0.05188725 eigenvalues EBANDS = -2142.69171820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.26458507 eV energy without entropy = -382.31647233 energy(sigma->0) = -382.28188083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1244634E-01 (-0.3106992E-03) number of electron 184.0000030 magnetization augmentation part 6.0971125 magnetization Broyden mixing: rms(total) = 0.10686E-01 rms(broyden)= 0.10678E-01 rms(prec ) = 0.12764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 4.7560 2.3971 2.3971 1.1225 1.1225 1.0157 1.0157 0.8142 0.8142 0.8160 0.5749 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21127.17032533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51722891 PAW double counting = 18758.05239853 -18613.44592044 entropy T*S EENTRO = 0.05148394 eigenvalues EBANDS = -2134.21166811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.27703141 eV energy without entropy = -382.32851536 energy(sigma->0) = -382.29419273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6604030E-02 (-0.1606646E-03) number of electron 184.0000030 magnetization augmentation part 6.0977328 magnetization Broyden mixing: rms(total) = 0.50852E-02 rms(broyden)= 0.50549E-02 rms(prec ) = 0.63973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 5.1288 2.4580 2.4580 1.2810 1.2810 1.0731 1.0431 1.0431 0.7916 0.7916 0.6041 0.6041 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21130.07663033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52650585 PAW double counting = 18758.42828160 -18613.82212620 entropy T*S EENTRO = 0.05179394 eigenvalues EBANDS = -2131.32123141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28363544 eV energy without entropy = -382.33542938 energy(sigma->0) = -382.30090009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6791290E-02 (-0.5162678E-04) number of electron 184.0000030 magnetization augmentation part 6.0970140 magnetization Broyden mixing: rms(total) = 0.48381E-02 rms(broyden)= 0.48334E-02 rms(prec ) = 0.57604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 6.1509 2.8606 2.4370 1.3490 1.3490 1.2871 0.8329 0.8329 0.8998 0.8998 0.7890 0.7890 0.5836 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21131.71834478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52780414 PAW double counting = 18764.48266871 -18619.87749770 entropy T*S EENTRO = 0.05198989 eigenvalues EBANDS = -2129.68681808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29042673 eV energy without entropy = -382.34241662 energy(sigma->0) = -382.30775670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4577036E-02 (-0.1795214E-04) number of electron 184.0000030 magnetization augmentation part 6.0970715 magnetization Broyden mixing: rms(total) = 0.30804E-02 rms(broyden)= 0.30798E-02 rms(prec ) = 0.37357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 6.7796 3.0964 2.3269 1.9303 1.3286 1.1143 1.1143 1.0081 1.0081 0.8129 0.8129 0.9096 0.7213 0.5902 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21133.05034679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52368019 PAW double counting = 18766.40491909 -18621.79849837 entropy T*S EENTRO = 0.05190517 eigenvalues EBANDS = -2128.35643417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29500377 eV energy without entropy = -382.34690894 energy(sigma->0) = -382.31230549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4977941E-02 (-0.3752442E-04) number of electron 184.0000030 magnetization augmentation part 6.0971828 magnetization Broyden mixing: rms(total) = 0.19887E-02 rms(broyden)= 0.19785E-02 rms(prec ) = 0.23759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5604 7.1871 3.4090 2.3425 2.3425 1.6822 1.1362 1.1362 1.0369 0.8802 0.8802 0.8328 0.8328 0.8287 0.7235 0.5901 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21133.66616956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51538846 PAW double counting = 18769.15178280 -18624.54426852 entropy T*S EENTRO = 0.05163810 eigenvalues EBANDS = -2127.73812409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.29998171 eV energy without entropy = -382.35161981 energy(sigma->0) = -382.31719441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2290372E-02 (-0.1063002E-04) number of electron 184.0000030 magnetization augmentation part 6.0971660 magnetization Broyden mixing: rms(total) = 0.13185E-02 rms(broyden)= 0.13173E-02 rms(prec ) = 0.15260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6061 7.6298 4.0098 2.4880 2.4880 1.4437 1.4437 0.9873 0.9873 1.0706 1.0706 0.8152 0.8152 0.8630 0.7621 0.7621 0.5882 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21133.91127297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51246123 PAW double counting = 18770.87537115 -18626.26808782 entropy T*S EENTRO = 0.05172770 eigenvalues EBANDS = -2127.49224246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30227208 eV energy without entropy = -382.35399979 energy(sigma->0) = -382.31951465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1048471E-02 (-0.5788512E-05) number of electron 184.0000030 magnetization augmentation part 6.0970290 magnetization Broyden mixing: rms(total) = 0.90265E-03 rms(broyden)= 0.90108E-03 rms(prec ) = 0.10618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6052 7.7983 4.2809 2.5170 2.5170 1.4901 1.4901 0.9791 0.9791 1.0035 1.0035 0.8315 0.8315 1.0216 0.8784 0.8784 0.7242 0.5891 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21134.02048081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51017508 PAW double counting = 18771.19693811 -18626.58999630 entropy T*S EENTRO = 0.05174452 eigenvalues EBANDS = -2127.38147224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30332055 eV energy without entropy = -382.35506508 energy(sigma->0) = -382.32056873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4956323E-03 (-0.1264863E-05) number of electron 184.0000030 magnetization augmentation part 6.0969666 magnetization Broyden mixing: rms(total) = 0.59410E-03 rms(broyden)= 0.59362E-03 rms(prec ) = 0.70415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6563 8.1928 4.7564 2.6096 2.6096 1.8874 1.5266 0.9904 0.9904 1.0938 1.0938 1.0342 1.0342 0.8189 0.8189 0.8873 0.7539 0.7539 0.5884 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21134.06713995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51021488 PAW double counting = 18770.75914304 -18626.15237080 entropy T*S EENTRO = 0.05171218 eigenvalues EBANDS = -2127.33514664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30381619 eV energy without entropy = -382.35552836 energy(sigma->0) = -382.32105358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4266435E-03 (-0.1881952E-05) number of electron 184.0000030 magnetization augmentation part 6.0969533 magnetization Broyden mixing: rms(total) = 0.36598E-03 rms(broyden)= 0.36513E-03 rms(prec ) = 0.43861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6804 8.2079 5.2098 2.6824 2.6824 2.1199 1.8183 1.0406 1.0406 1.1351 1.1351 0.9449 0.9449 1.0485 0.8258 0.8258 0.7980 0.7980 0.7548 0.5885 0.3430 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21134.11772245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50990493 PAW double counting = 18769.90847184 -18625.30171249 entropy T*S EENTRO = 0.05173564 eigenvalues EBANDS = -2127.28469139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30424283 eV energy without entropy = -382.35597847 energy(sigma->0) = -382.32148804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1688244E-03 (-0.4306052E-06) number of electron 184.0000030 magnetization augmentation part 6.0969762 magnetization Broyden mixing: rms(total) = 0.22716E-03 rms(broyden)= 0.22663E-03 rms(prec ) = 0.27645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6823 8.4230 5.3543 2.7420 2.7420 1.9933 1.9933 1.2769 1.0779 1.0779 1.0133 1.0133 1.1181 1.1181 0.3430 0.3430 0.8219 0.8219 0.5886 0.7904 0.7904 0.7517 0.8167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21134.12016628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50938242 PAW double counting = 18769.53998038 -18624.93311963 entropy T*S EENTRO = 0.05172042 eigenvalues EBANDS = -2127.28198006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30441165 eV energy without entropy = -382.35613207 energy(sigma->0) = -382.32165179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7644879E-04 (-0.2794852E-06) number of electron 184.0000030 magnetization augmentation part 6.0970025 magnetization Broyden mixing: rms(total) = 0.23256E-03 rms(broyden)= 0.23234E-03 rms(prec ) = 0.27199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 8.4469 5.7526 3.1698 2.3738 2.3738 1.6813 1.6813 1.1121 1.1121 1.1504 1.1504 0.9759 0.9759 0.3430 0.3430 0.8240 0.8240 0.5885 0.9963 0.8766 0.8766 0.7893 0.7893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21134.13297689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50926587 PAW double counting = 18769.49879838 -18624.89185106 entropy T*S EENTRO = 0.05172268 eigenvalues EBANDS = -2127.26921817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30448810 eV energy without entropy = -382.35621078 energy(sigma->0) = -382.32172899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5926828E-04 (-0.1523621E-06) number of electron 184.0000030 magnetization augmentation part 6.0970081 magnetization Broyden mixing: rms(total) = 0.16480E-03 rms(broyden)= 0.16459E-03 rms(prec ) = 0.18737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7364 8.6244 6.0730 3.3596 2.4549 2.4549 2.3000 1.5920 1.1518 1.1518 1.1822 1.1822 0.9940 0.9940 0.3430 0.3430 0.8225 0.8225 1.0499 0.9249 0.9249 0.5885 0.7922 0.7922 0.7567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21134.14410914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50945951 PAW double counting = 18769.66001906 -18625.05312736 entropy T*S EENTRO = 0.05173084 eigenvalues EBANDS = -2127.25829138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30454737 eV energy without entropy = -382.35627821 energy(sigma->0) = -382.32179098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3370254E-04 (-0.1247091E-06) number of electron 184.0000030 magnetization augmentation part 6.0969999 magnetization Broyden mixing: rms(total) = 0.76977E-04 rms(broyden)= 0.76685E-04 rms(prec ) = 0.91215E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7722 8.7197 6.4209 4.0264 2.6113 2.6113 2.1579 1.5664 1.5664 1.0790 1.0790 0.3430 0.3430 1.1713 1.1713 0.9700 0.9700 1.0225 1.0225 0.8224 0.8224 0.5885 0.8226 0.8226 0.7874 0.7874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21134.15593530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50954701 PAW double counting = 18769.80066121 -18625.19381956 entropy T*S EENTRO = 0.05173340 eigenvalues EBANDS = -2127.24653893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30458107 eV energy without entropy = -382.35631448 energy(sigma->0) = -382.32182554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1716944E-04 (-0.8323817E-07) number of electron 184.0000030 magnetization augmentation part 6.0969926 magnetization Broyden mixing: rms(total) = 0.72752E-04 rms(broyden)= 0.72553E-04 rms(prec ) = 0.80058E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7745 8.7974 6.7091 4.2859 2.5656 2.5656 1.9531 1.9531 1.2592 1.2592 1.1425 1.1425 0.9956 0.9956 0.3430 0.3430 1.2518 0.8228 0.8228 1.0418 1.0418 0.5885 1.0216 0.8361 0.8361 0.7819 0.7819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21134.16204120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50955554 PAW double counting = 18769.76759695 -18625.16076698 entropy T*S EENTRO = 0.05173078 eigenvalues EBANDS = -2127.24044442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30459824 eV energy without entropy = -382.35632902 energy(sigma->0) = -382.32184183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5687263E-05 (-0.3088135E-07) number of electron 184.0000030 magnetization augmentation part 6.0969926 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14772.68806550 -Hartree energ DENC = -21134.16231831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50948090 PAW double counting = 18769.71176391 -18625.10491208 entropy T*S EENTRO = 0.05173177 eigenvalues EBANDS = -2127.24012122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30460393 eV energy without entropy = -382.35633569 energy(sigma->0) = -382.32184785 -------------------------------------------------------------------------------------------------------- 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 -57.4818 2 -57.3655 3 -57.9229 4 -57.6699 5 -57.5815 6 -58.0927 7 -92.9624 8 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-.195E+01 0.550E+01 -.426E+01 0.404E-04 -.830E-04 0.103E-03 ----------------------------------------------------------------------------------------------- 0.299E+02 -.502E+02 -.367E+02 -.355E-12 -.483E-12 0.469E-12 -.299E+02 0.502E+02 0.367E+02 0.165E-03 -.473E-03 0.125E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51390 10.53053 4.93150 -0.022770 -0.035496 -0.033981 8.07897 7.91871 4.22120 -0.001678 0.006766 0.005460 4.16976 9.10384 3.45432 -0.023587 -0.008153 -0.013526 19.49523 12.83426 7.24980 0.035310 0.055290 0.175568 16.77156 11.66877 7.65654 -0.917932 -0.215987 -0.727609 17.79343 15.52466 7.23595 0.053462 -0.090642 -0.009383 8.12417 9.78357 4.30577 0.021107 0.032320 0.049939 5.11528 10.69779 3.72244 0.049036 -0.121543 0.106342 10.85149 10.78628 5.44569 -0.546490 -0.197375 -0.162882 13.35529 9.42841 5.22215 0.568197 0.921028 0.605763 11.28409 8.41533 7.33997 -0.107113 -0.150085 -0.288717 18.30499 11.56299 6.66001 -0.000403 -0.115342 -0.834338 19.25710 14.54541 6.55942 0.128607 -0.009582 -0.001372 19.03410 8.43961 6.48436 0.216946 0.149020 -0.145949 17.07332 6.42409 5.42585 -0.163189 0.219411 -0.175547 16.90784 7.34513 8.35221 0.130200 -0.226751 -0.072826 8.50001 10.40196 2.81845 -0.132900 0.085677 -0.065396 9.29602 10.23517 5.37791 -0.069045 0.059514 0.094265 5.85164 11.24074 2.32359 -0.140616 0.130933 -0.268693 4.05168 11.89992 4.15034 -0.488697 0.055214 0.181413 17.92257 11.71809 5.02846 0.280525 0.200031 0.407790 18.81559 10.01683 6.88985 0.169704 -0.035487 0.079220 19.13838 14.29474 4.90522 0.002720 -0.000981 0.158543 20.65885 15.41164 6.79719 -0.015655 -0.172141 -0.422026 11.83803 9.46947 6.04265 -0.395266 -0.121688 0.043825 10.41405 9.18047 8.62704 0.407491 -0.087800 -0.109758 13.58689 11.22364 4.98092 2.697157 -1.297000 1.000709 17.65426 7.41829 6.75422 -0.015923 0.062883 0.063886 17.98249 7.72126 9.63519 0.555343 0.043675 0.340751 18.10504 5.16936 4.84270 -0.116474 -0.002935 0.139491 6.17094 9.96112 5.81174 -0.007339 0.004081 0.018731 6.76073 11.54663 5.28753 -0.009958 -0.008988 -0.000959 7.74887 10.85414 2.37323 0.110572 -0.091133 0.071791 7.91953 7.45287 5.20448 -0.009002 0.017747 0.021668 9.02863 7.53426 3.81902 -0.004080 0.011062 -0.009209 7.27468 7.58843 3.54750 -0.014407 -0.050802 -0.023556 3.37198 9.23513 2.70722 -0.001979 -0.017539 -0.015202 3.70003 8.76000 4.39017 0.007102 0.005134 -0.008810 4.83019 8.29630 3.10429 0.001188 0.013037 -0.009324 5.28465 11.68592 1.66715 0.139494 -0.096484 0.139698 3.19371 11.64291 4.54014 0.346507 0.087477 -0.159059 11.34238 11.17540 4.10313 -0.314423 0.002139 -0.058777 10.85345 11.95408 6.38298 0.046828 -0.063876 -0.011973 14.27244 8.60609 6.15125 -0.175172 0.452258 -0.450633 13.51231 8.85924 3.85159 -0.236085 -0.095307 -0.027571 10.34099 7.41139 6.74092 0.086587 0.070293 0.183644 12.49656 7.74697 7.90976 -0.096478 0.085480 -0.030074 9.47985 9.52032 8.44317 -0.318727 0.081083 -0.056954 10.89407 9.80818 9.26901 0.031431 -0.022658 0.006637 14.66172 11.24942 4.72972 -2.166379 0.719711 0.621296 13.43460 11.64731 5.95317 0.785280 -0.386316 -1.382292 19.23295 12.82668 8.32822 0.495008 0.163887 -0.078430 20.53846 12.51539 7.09203 0.010995 0.169861 0.138229 18.34762 12.48877 4.57954 -0.227873 -0.256070 0.322195 16.78453 11.65150 8.76214 0.155858 -0.069490 -0.396342 16.44539 10.66501 7.24822 -0.850779 0.766783 0.665531 16.13067 12.51244 7.27405 0.189945 -0.817877 0.360739 17.76855 16.53631 6.79733 0.033863 -0.050955 -0.005005 17.85876 15.64189 8.33120 0.026597 -0.020471 -0.053628 16.82074 15.05358 7.01807 0.114689 -0.035381 -0.022074 19.33320 15.04865 4.32985 0.014018 0.093966 -0.085444 20.65611 16.07642 7.48788 0.030189 0.418000 0.374230 19.35812 8.35298 5.01909 -0.014282 -0.081503 0.126784 20.21241 8.03971 7.30561 -0.012279 -0.156412 -0.034776 15.81523 5.79102 5.92007 0.040173 0.003039 0.002892 16.82412 7.29478 4.22953 0.024257 -0.099844 0.137849 15.80201 8.32503 8.49097 -0.103094 0.087559 -0.066339 16.39901 5.94841 8.52696 0.026839 0.075214 -0.020968 18.15467 8.70039 9.88540 -0.032239 -0.368589 -0.062636 18.79834 7.13312 9.85982 -0.445899 0.357062 -0.146182 18.84195 5.39173 4.18551 0.155893 0.073035 -0.168608 18.38916 4.40523 5.44757 0.009092 -0.100985 0.071947 ----------------------------------------------------------------------------------- total drift: -0.007006 -0.011119 -0.007019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.3046039293 eV energy without entropy= -382.3563356944 energy(sigma->0) = -382.32184785 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.495 0.013 2.180 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.673 1.504 0.013 2.190 5 0.668 1.494 0.016 2.179 6 0.670 1.497 0.017 2.184 7 0.667 0.962 0.335 1.964 8 0.673 0.965 0.323 1.961 9 0.681 0.963 0.268 1.912 10 0.683 0.955 0.214 1.853 11 0.677 0.972 0.229 1.878 12 0.669 0.973 0.343 1.986 13 0.671 0.955 0.316 1.941 14 0.672 0.961 0.275 1.908 15 0.678 0.977 0.235 1.890 16 0.680 0.981 0.237 1.898 17 1.244 2.948 0.010 4.202 18 1.237 2.972 0.005 4.213 19 1.242 2.951 0.010 4.203 20 1.245 2.943 0.010 4.198 21 1.244 2.933 0.010 4.187 22 1.233 2.983 0.004 4.220 23 1.243 2.951 0.010 4.203 24 1.245 2.951 0.011 4.207 25 0.974 2.201 0.006 3.181 26 0.965 2.231 0.014 3.211 27 0.995 2.095 0.014 3.104 28 0.975 2.190 0.006 3.171 29 0.960 2.233 0.013 3.205 30 0.965 2.236 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 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 0.153 0.006 0.000 0.159 41 0.153 0.006 0.000 0.159 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.146 0.001 0.000 0.147 45 0.151 0.001 0.000 0.151 46 0.151 0.001 0.000 0.152 47 0.150 0.001 0.000 0.151 48 0.163 0.004 0.000 0.167 49 0.161 0.004 0.000 0.165 50 0.142 0.003 0.000 0.145 51 0.150 0.003 0.000 0.154 52 0.158 0.002 0.000 0.160 53 0.158 0.002 0.000 0.161 54 0.147 0.006 0.000 0.152 55 0.159 0.002 0.000 0.161 56 0.155 0.002 0.000 0.158 57 0.156 0.002 0.000 0.158 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.158 0.006 0.000 0.165 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.159 0.004 0.000 0.163 70 0.157 0.004 0.000 0.161 71 0.162 0.004 0.000 0.167 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.08 55.59 3.01 91.68 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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): 675.517 User time (sec): 602.323 System time (sec): 73.194 Elapsed time (sec): 675.673 Maximum memory used (kb): 1304960. Average memory used (kb): N/A Minor page faults: 369548 Major page faults: 0 Voluntary context switches: 12451