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 22:53:40 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 0.223 0.525 0.339- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.275 0.395 0.290- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.145 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.637 0.640 0.473- 53 1.10 52 1.11 13 1.86 12 1.88 5 0.543 0.584 0.478- 55 1.06 57 1.13 56 1.13 12 1.81 6 0.587 0.778 0.473- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.277 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.258- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.373- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.457 0.473 0.373- 45 1.48 44 1.51 27 1.68 25 1.73 11 0.383 0.421 0.498- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.597 0.577 0.426- 22 1.65 21 1.67 5 1.81 4 1.88 13 0.635 0.727 0.429- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.628 0.424 0.422- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.563 0.322 0.351- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.558 0.368 0.546- 67 1.49 68 1.49 29 1.73 28 1.76 17 0.290 0.522 0.200- 33 0.98 7 1.65 18 0.317 0.509 0.368- 7 1.65 9 1.65 19 0.201 0.560 0.164- 40 0.97 8 1.68 20 0.141 0.595 0.285- 41 0.97 8 1.67 21 0.595 0.585 0.316- 54 0.98 12 1.67 22 0.617 0.502 0.450- 14 1.64 12 1.65 23 0.630 0.716 0.318- 61 0.97 13 1.68 24 0.682 0.768 0.444- 62 0.97 13 1.67 25 0.403 0.475 0.415- 10 1.73 9 1.75 11 1.75 26 0.354 0.458 0.583- 49 1.02 48 1.02 11 1.73 27 0.477 0.552 0.376- 50 1.05 51 1.07 10 1.68 28 0.582 0.372 0.440- 14 1.74 16 1.76 15 1.76 29 0.593 0.387 0.633- 70 1.01 69 1.02 16 1.73 30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.398- 1 1.10 32 0.231 0.576 0.364- 1 1.10 33 0.264 0.542 0.169- 17 0.98 34 0.270 0.372 0.356- 2 1.10 35 0.307 0.376 0.264- 2 1.10 36 0.248 0.378 0.246- 2 1.10 37 0.119 0.460 0.191- 3 1.10 38 0.130 0.436 0.303- 3 1.10 39 0.167 0.414 0.217- 3 1.10 40 0.183 0.583 0.121- 19 0.97 41 0.113 0.583 0.311- 20 0.97 42 0.385 0.558 0.284- 9 1.49 43 0.368 0.596 0.435- 9 1.49 44 0.482 0.421 0.427- 10 1.51 45 0.460 0.456 0.278- 10 1.48 46 0.352 0.371 0.458- 11 1.49 47 0.423 0.386 0.537- 11 1.49 48 0.322 0.475 0.572- 26 1.02 49 0.370 0.489 0.627- 26 1.02 50 0.503 0.568 0.334- 27 1.05 51 0.484 0.576 0.439- 27 1.07 52 0.633 0.642 0.546- 4 1.11 53 0.671 0.622 0.461- 4 1.10 54 0.607 0.627 0.294- 21 0.98 55 0.541 0.573 0.547- 5 1.06 56 0.521 0.545 0.445- 5 1.13 57 0.526 0.633 0.464- 5 1.13 58 0.586 0.828 0.444- 6 1.10 59 0.589 0.783 0.546- 6 1.10 60 0.555 0.753 0.458- 6 1.10 61 0.638 0.754 0.280- 23 0.97 62 0.683 0.803 0.489- 24 0.97 63 0.639 0.419 0.325- 14 1.49 64 0.667 0.404 0.477- 14 1.49 65 0.521 0.291 0.384- 15 1.49 66 0.555 0.365 0.272- 15 1.49 67 0.521 0.418 0.553- 16 1.49 68 0.541 0.299 0.558- 16 1.49 69 0.600 0.436 0.648- 29 1.02 70 0.620 0.358 0.647- 29 1.01 71 0.622 0.271 0.270- 30 1.02 72 0.607 0.222 0.355- 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) 0.223281110 0.525362370 0.339332180 0.275257470 0.395191350 0.290459420 0.145055940 0.454146510 0.240573110 0.637002090 0.640432240 0.473242260 0.542984250 0.583508670 0.478159350 0.586960890 0.777570000 0.473207520 0.277261950 0.488402680 0.297514870 0.176593680 0.533875870 0.258343090 0.368750630 0.537502170 0.373485670 0.457266360 0.473084810 0.373487720 0.383074510 0.420529370 0.497806370 0.597383630 0.576882090 0.426315370 0.634555420 0.727039680 0.428591500 0.627718250 0.424028500 0.421762770 0.562842700 0.322468080 0.351383470 0.557588950 0.368490860 0.546132640 0.289841360 0.521576160 0.199717930 0.317150820 0.508676430 0.368485130 0.201088360 0.559701060 0.164050580 0.141236700 0.595014390 0.285207180 0.595029090 0.584826820 0.315673160 0.617101860 0.501806670 0.449672820 0.630223540 0.716331420 0.317997550 0.682162900 0.768463130 0.444176980 0.403443990 0.474614160 0.415398290 0.353919020 0.458329640 0.583411420 0.476594590 0.551746700 0.376195500 0.582415750 0.371840690 0.440193370 0.593044960 0.387263360 0.633478420 0.597863050 0.259928280 0.314178780 0.211680320 0.496757680 0.397820140 0.231116110 0.576187370 0.363519870 0.264286290 0.541581490 0.168992630 0.270106970 0.372246250 0.356345270 0.306987030 0.376204870 0.263684140 0.248487370 0.378091390 0.245768520 0.118540310 0.460315050 0.190527670 0.129528330 0.436384280 0.302756120 0.167471130 0.414345780 0.216953580 0.182616310 0.582777040 0.120829880 0.112873710 0.582659390 0.311299530 0.385054530 0.557560900 0.283651640 0.367546460 0.596446750 0.434634650 0.481867920 0.420869160 0.426869140 0.460025970 0.455721430 0.277556980 0.351550610 0.371288890 0.457764240 0.422520210 0.386216660 0.537303150 0.322300830 0.474752220 0.572462070 0.369937550 0.488659050 0.627415770 0.502568700 0.567934970 0.334345550 0.483577230 0.575805200 0.438704320 0.632742600 0.641972600 0.546410320 0.670994380 0.621684960 0.460914950 0.607447850 0.627303450 0.293969190 0.540741430 0.572999920 0.546996770 0.521039700 0.544773290 0.444851010 0.526043470 0.632839540 0.463773380 0.586209070 0.827980600 0.443847180 0.589021760 0.783063500 0.546160590 0.554892010 0.753376620 0.458028510 0.638265410 0.753738300 0.280088900 0.682506560 0.803498790 0.488794410 0.639266030 0.418928670 0.325091230 0.666902160 0.403609450 0.476631440 0.521071110 0.290576060 0.384314380 0.554670790 0.365470520 0.271860890 0.520624230 0.417849640 0.552815080 0.540518540 0.299097110 0.558190640 0.599502240 0.435876760 0.648388930 0.619964000 0.358130890 0.646535630 0.622494480 0.270959420 0.269913310 0.607422300 0.222132880 0.355392100 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) 0.22328111 0.52536237 0.33933218 0.27525747 0.39519135 0.29045942 0.14505594 0.45414651 0.24057311 0.63700209 0.64043224 0.47324226 0.54298425 0.58350867 0.47815935 0.58696089 0.77757000 0.47320752 0.27726195 0.48840268 0.29751487 0.17659368 0.53387587 0.25834309 0.36875063 0.53750217 0.37348567 0.45726636 0.47308481 0.37348772 0.38307451 0.42052937 0.49780637 0.59738363 0.57688209 0.42631537 0.63455542 0.72703968 0.42859150 0.62771825 0.42402850 0.42176277 0.56284270 0.32246808 0.35138347 0.55758895 0.36849086 0.54613264 0.28984136 0.52157616 0.19971793 0.31715082 0.50867643 0.36848513 0.20108836 0.55970106 0.16405058 0.14123670 0.59501439 0.28520718 0.59502909 0.58482682 0.31567316 0.61710186 0.50180667 0.44967282 0.63022354 0.71633142 0.31799755 0.68216290 0.76846313 0.44417698 0.40344399 0.47461416 0.41539829 0.35391902 0.45832964 0.58341142 0.47659459 0.55174670 0.37619550 0.58241575 0.37184069 0.44019337 0.59304496 0.38726336 0.63347842 0.59786305 0.25992828 0.31417878 0.21168032 0.49675768 0.39782014 0.23111611 0.57618737 0.36351987 0.26428629 0.54158149 0.16899263 0.27010697 0.37224625 0.35634527 0.30698703 0.37620487 0.26368414 0.24848737 0.37809139 0.24576852 0.11854031 0.46031505 0.19052767 0.12952833 0.43638428 0.30275612 0.16747113 0.41434578 0.21695358 0.18261631 0.58277704 0.12082988 0.11287371 0.58265939 0.31129953 0.38505453 0.55756090 0.28365164 0.36754646 0.59644675 0.43463465 0.48186792 0.42086916 0.42686914 0.46002597 0.45572143 0.27755698 0.35155061 0.37128889 0.45776424 0.42252021 0.38621666 0.53730315 0.32230083 0.47475222 0.57246207 0.36993755 0.48865905 0.62741577 0.50256870 0.56793497 0.33434555 0.48357723 0.57580520 0.43870432 0.63274260 0.64197260 0.54641032 0.67099438 0.62168496 0.46091495 0.60744785 0.62730345 0.29396919 0.54074143 0.57299992 0.54699677 0.52103970 0.54477329 0.44485101 0.52604347 0.63283954 0.46377338 0.58620907 0.82798060 0.44384718 0.58902176 0.78306350 0.54616059 0.55489201 0.75337662 0.45802851 0.63826541 0.75373830 0.28008890 0.68250656 0.80349879 0.48879441 0.63926603 0.41892867 0.32509123 0.66690216 0.40360945 0.47663144 0.52107111 0.29057606 0.38431438 0.55467079 0.36547052 0.27186089 0.52062423 0.41784964 0.55281508 0.54051854 0.29909711 0.55819064 0.59950224 0.43587676 0.64838893 0.61996400 0.35813089 0.64653563 0.62249448 0.27095942 0.26991331 0.60742230 0.22213288 0.35539210 position of ions in cartesian coordinates (Angst): 6.69843330 10.50724740 5.08998270 8.25772410 7.90382700 4.35689130 4.35167820 9.08293020 3.60859665 19.11006270 12.80864480 7.09863390 16.28952750 11.67017340 7.17239025 17.60882670 15.55140000 7.09811280 8.31785850 9.76805360 4.46272305 5.29781040 10.67751740 3.87514635 11.06251890 10.75004340 5.60228505 13.71799080 9.46169620 5.60231580 11.49223530 8.41058740 7.46709555 17.92150890 11.53764180 6.39473055 19.03666260 14.54079360 6.42887250 18.83154750 8.48057000 6.32644155 16.88528100 6.44936160 5.27075205 16.72766850 7.36981720 8.19198960 8.69524080 10.43152320 2.99576895 9.51452460 10.17352860 5.52727695 6.03265080 11.19402120 2.46075870 4.23710100 11.90028780 4.27810770 17.85087270 11.69653640 4.73509740 18.51305580 10.03613340 6.74509230 18.90670620 14.32662840 4.76996325 20.46488700 15.36926260 6.66265470 12.10331970 9.49228320 6.23097435 10.61757060 9.16659280 8.75117130 14.29783770 11.03493400 5.64293250 17.47247250 7.43681380 6.60290055 17.79134880 7.74526720 9.50217630 17.93589150 5.19856560 4.71268170 6.35040960 9.93515360 5.96730210 6.93348330 11.52374740 5.45279805 7.92858870 10.83162980 2.53488945 8.10320910 7.44492500 5.34517905 9.20961090 7.52409740 3.95526210 7.45462110 7.56182780 3.68652780 3.55620930 9.20630100 2.85791505 3.88584990 8.72768560 4.54134180 5.02413390 8.28691560 3.25430370 5.47848930 11.65554080 1.81244820 3.38621130 11.65318780 4.66949295 11.55163590 11.15121800 4.25477460 11.02639380 11.92893500 6.51951975 14.45603760 8.41738320 6.40303710 13.80077910 9.11442860 4.16335470 10.54651830 7.42577780 6.86646360 12.67560630 7.72433320 8.05954725 9.66902490 9.49504440 8.58693105 11.09812650 9.77318100 9.41123655 15.07706100 11.35869940 5.01518325 14.50731690 11.51610400 6.58056480 18.98227800 12.83945200 8.19615480 20.12983140 12.43369920 6.91372425 18.22343550 12.54606900 4.40953785 16.22224290 11.45999840 8.20495155 15.63119100 10.89546580 6.67276515 15.78130410 12.65679080 6.95660070 17.58627210 16.55961200 6.65770770 17.67065280 15.66127000 8.19240885 16.64676030 15.06753240 6.87042765 19.14796230 15.07476600 4.20133350 20.47519680 16.06997580 7.33191615 19.17798090 8.37857340 4.87636845 20.00706480 8.07218900 7.14947160 15.63213330 5.81152120 5.76471570 16.64012370 7.30941040 4.07791335 15.61872690 8.35699280 8.29222620 16.21555620 5.98194220 8.37285960 17.98506720 8.71753520 9.72583395 18.59892000 7.16261780 9.69803445 18.67483440 5.41918840 4.04869965 18.22266900 4.44265760 5.33088150 -------------------------------------------------------------------------------------------------------- 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 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2394 Maximum index for augmentation-charges 1419 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1452745E+04 (-0.4427728E+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 = 15606.79993923 -Hartree energ DENC = -21119.65978719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.03234953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03911539 eigenvalues EBANDS = -1105.23801930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.74531906 eV energy without entropy = 1452.78443446 energy(sigma->0) = 1452.75835753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216161E+04 (-0.1142779E+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 = 15606.79993923 -Hartree energ DENC = -21119.65978719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.03234953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03502760 eigenvalues EBANDS = -2321.47297646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 236.58450489 eV energy without entropy = 236.54947729 energy(sigma->0) = 236.57282902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5967184E+03 (-0.5926670E+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 = 15606.79993923 -Hartree energ DENC = -21119.65978719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.03234953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01699621 eigenvalues EBANDS = -2918.17337774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.13392778 eV energy without entropy = -360.15092399 energy(sigma->0) = -360.13959318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7132175E+02 (-0.7102173E+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 = 15606.79993923 -Hartree energ DENC = -21119.65978719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.03234953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03206526 eigenvalues EBANDS = -2989.51019696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.45567795 eV energy without entropy = -431.48774321 energy(sigma->0) = -431.46636637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1568233E+01 (-0.1565452E+01) number of electron 183.9999905 magnetization augmentation part 8.2705682 magnetization Broyden mixing: rms(total) = 0.42647E+01 rms(broyden)= 0.42623E+01 rms(prec ) = 0.44236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21119.65978719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.03234953 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03260073 eigenvalues EBANDS = -2991.07896571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.02391122 eV energy without entropy = -433.05651196 energy(sigma->0) = -433.03477813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4557759E+02 (-0.1471585E+02) number of electron 183.9999927 magnetization augmentation part 6.3773616 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21546.43292439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.10953278 PAW double counting = 10154.79768635 -10009.30523678 entropy T*S EENTRO = 0.04798379 eigenvalues EBANDS = -2538.70500930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.44632271 eV energy without entropy = -387.49430651 energy(sigma->0) = -387.46231731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3461494E+01 (-0.1290102E+01) number of electron 183.9999929 magnetization augmentation part 6.0935413 magnetization Broyden mixing: rms(total) = 0.10388E+01 rms(broyden)= 0.10385E+01 rms(prec ) = 0.10638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21689.51445734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.20470259 PAW double counting = 15095.94201062 -14951.17254344 entropy T*S EENTRO = 0.03727216 eigenvalues EBANDS = -2399.52345798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.98482858 eV energy without entropy = -384.02210074 energy(sigma->0) = -383.99725264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1419143E+01 (-0.2264748E+00) number of electron 183.9999927 magnetization augmentation part 6.1853061 magnetization Broyden mixing: rms(total) = 0.42914E+00 rms(broyden)= 0.42909E+00 rms(prec ) = 0.44777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 2.2734 1.0784 1.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21764.52490962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.18351755 PAW double counting = 17368.62728841 -17224.08397608 entropy T*S EENTRO = 0.03926578 eigenvalues EBANDS = -2326.84851651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56568565 eV energy without entropy = -382.60495143 energy(sigma->0) = -382.57877424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5264336E+00 (-0.1097496E+00) number of electron 183.9999928 magnetization augmentation part 6.1533338 magnetization Broyden mixing: rms(total) = 0.13080E+00 rms(broyden)= 0.13064E+00 rms(prec ) = 0.15007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.2724 1.1536 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21847.02960054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28008623 PAW double counting = 19054.03631793 -18909.79619678 entropy T*S EENTRO = 0.02781300 eigenvalues EBANDS = -2247.59931668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.03925201 eV energy without entropy = -382.06706502 energy(sigma->0) = -382.04852301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8361493E-01 (-0.1542162E-01) number of electron 183.9999927 magnetization augmentation part 6.1501676 magnetization Broyden mixing: rms(total) = 0.83272E-01 rms(broyden)= 0.83068E-01 rms(prec ) = 0.10044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 2.2496 1.3803 1.0364 1.0364 0.5873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21864.22318458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67375692 PAW double counting = 19092.43765338 -18948.16057987 entropy T*S EENTRO = 0.05593882 eigenvalues EBANDS = -2230.78086658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95563708 eV energy without entropy = -382.01157590 energy(sigma->0) = -381.97428335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3072454E-01 (-0.4552054E-02) number of electron 183.9999928 magnetization augmentation part 6.1434149 magnetization Broyden mixing: rms(total) = 0.62582E-01 rms(broyden)= 0.62453E-01 rms(prec ) = 0.78257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 2.2756 1.1358 1.1358 1.3424 0.9571 0.4942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21879.45140398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99460001 PAW double counting = 19111.40304350 -18967.08196862 entropy T*S EENTRO = 0.04996655 eigenvalues EBANDS = -2215.88079482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92491254 eV energy without entropy = -381.97487909 energy(sigma->0) = -381.94156806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1341489E-01 (-0.3762398E-02) number of electron 183.9999928 magnetization augmentation part 6.1439623 magnetization Broyden mixing: rms(total) = 0.46148E-01 rms(broyden)= 0.46056E-01 rms(prec ) = 0.60786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 2.2779 2.2779 1.1408 1.1408 0.8326 0.8326 0.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21891.35723520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20137502 PAW double counting = 19119.75279276 -18975.40166395 entropy T*S EENTRO = 0.05203903 eigenvalues EBANDS = -2204.20045013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91149765 eV energy without entropy = -381.96353668 energy(sigma->0) = -381.92884399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1850834E-01 (-0.1758989E-02) number of electron 183.9999928 magnetization augmentation part 6.1438282 magnetization Broyden mixing: rms(total) = 0.39965E-01 rms(broyden)= 0.39921E-01 rms(prec ) = 0.50016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 2.5069 2.5069 1.0418 1.0418 0.9942 0.9942 0.5135 0.5135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21911.99763895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51724822 PAW double counting = 19097.68849296 -18953.28129499 entropy T*S EENTRO = 0.05459894 eigenvalues EBANDS = -2183.91604031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89298931 eV energy without entropy = -381.94758825 energy(sigma->0) = -381.91118895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2677309E-02 (-0.1386915E-02) number of electron 183.9999928 magnetization augmentation part 6.1394503 magnetization Broyden mixing: rms(total) = 0.26446E-01 rms(broyden)= 0.26251E-01 rms(prec ) = 0.34848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 3.1122 2.5192 0.9795 0.9795 1.0729 1.0729 0.9303 0.4834 0.4834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21923.53589796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68933371 PAW double counting = 19084.19063732 -18939.76734842 entropy T*S EENTRO = 0.05037362 eigenvalues EBANDS = -2172.55905509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89031200 eV energy without entropy = -381.94068561 energy(sigma->0) = -381.90710320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3208106E-02 (-0.6415445E-03) number of electron 183.9999928 magnetization augmentation part 6.1390415 magnetization Broyden mixing: rms(total) = 0.18167E-01 rms(broyden)= 0.18110E-01 rms(prec ) = 0.24032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 3.3276 2.4960 1.3140 1.3140 1.0152 1.0152 0.8799 0.8799 0.4576 0.4576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21935.75585475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83262925 PAW double counting = 19068.34044018 -18923.89808763 entropy T*S EENTRO = 0.05249835 eigenvalues EBANDS = -2160.50679032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89352010 eV energy without entropy = -381.94601845 energy(sigma->0) = -381.91101955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1128468E-01 (-0.7486320E-03) number of electron 183.9999928 magnetization augmentation part 6.1378459 magnetization Broyden mixing: rms(total) = 0.20031E-01 rms(broyden)= 0.19967E-01 rms(prec ) = 0.23956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 4.0739 2.4922 1.9799 1.2074 1.0154 1.0154 0.8350 0.8350 0.8985 0.4479 0.4479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21944.26898886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89383238 PAW double counting = 19058.06770086 -18913.62299027 entropy T*S EENTRO = 0.05192869 eigenvalues EBANDS = -2152.06793241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90480478 eV energy without entropy = -381.95673348 energy(sigma->0) = -381.92211435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8892376E-02 (-0.4515480E-03) number of electron 183.9999928 magnetization augmentation part 6.1369947 magnetization Broyden mixing: rms(total) = 0.14604E-01 rms(broyden)= 0.14555E-01 rms(prec ) = 0.16792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 5.0278 2.5431 2.4727 1.0953 1.0953 1.0746 1.0746 0.7712 0.7712 0.7785 0.4527 0.4527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21952.49460280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94730582 PAW double counting = 19047.07016111 -18902.62249442 entropy T*S EENTRO = 0.05109357 eigenvalues EBANDS = -2143.90680527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.91369716 eV energy without entropy = -381.96479073 energy(sigma->0) = -381.93072835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8254855E-02 (-0.1599605E-03) number of electron 183.9999928 magnetization augmentation part 6.1382469 magnetization Broyden mixing: rms(total) = 0.47993E-02 rms(broyden)= 0.47256E-02 rms(prec ) = 0.60646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 5.5785 2.5764 2.4942 1.2004 1.2004 0.9266 0.9266 1.0051 0.9244 0.6647 0.6647 0.4513 0.4513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21956.59306344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95608103 PAW double counting = 19046.73756854 -18902.28875011 entropy T*S EENTRO = 0.05213362 eigenvalues EBANDS = -2139.82756649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92195201 eV energy without entropy = -381.97408564 energy(sigma->0) = -381.93932989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4832639E-02 (-0.4447559E-04) number of electron 183.9999928 magnetization augmentation part 6.1383776 magnetization Broyden mixing: rms(total) = 0.45853E-02 rms(broyden)= 0.45804E-02 rms(prec ) = 0.55469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4454 5.7079 2.5904 2.4732 1.2417 1.2417 1.1475 0.9867 0.9867 0.8077 0.8077 0.6699 0.6699 0.4520 0.4520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21957.83776262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95534898 PAW double counting = 19049.44221386 -18904.99271232 entropy T*S EENTRO = 0.05218825 eigenvalues EBANDS = -2138.58770562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.92678465 eV energy without entropy = -381.97897290 energy(sigma->0) = -381.94418073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4259097E-02 (-0.1991147E-04) number of electron 183.9999928 magnetization augmentation part 6.1380826 magnetization Broyden mixing: rms(total) = 0.27809E-02 rms(broyden)= 0.27769E-02 rms(prec ) = 0.36611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 6.5698 3.1082 2.3203 2.0710 1.2185 1.2185 1.0519 1.0519 0.8363 0.8363 0.7535 0.7535 0.7005 0.4525 0.4525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21958.39659625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95063145 PAW double counting = 19053.95408610 -18909.50451576 entropy T*S EENTRO = 0.05201564 eigenvalues EBANDS = -2138.02830975 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93104375 eV energy without entropy = -381.98305938 energy(sigma->0) = -381.94838229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6573257E-02 (-0.4067782E-04) number of electron 183.9999928 magnetization augmentation part 6.1378426 magnetization Broyden mixing: rms(total) = 0.18078E-02 rms(broyden)= 0.18061E-02 rms(prec ) = 0.22918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5833 7.0436 3.4119 2.3278 2.3278 1.1852 1.1852 1.0486 1.0486 0.9043 0.9043 0.8192 0.8192 0.7008 0.7008 0.4526 0.4526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21959.46787718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94106697 PAW double counting = 19060.07589542 -18915.62640154 entropy T*S EENTRO = 0.05210500 eigenvalues EBANDS = -2136.95405050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93761701 eV energy without entropy = -381.98972201 energy(sigma->0) = -381.95498534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2034321E-02 (-0.9724486E-05) number of electron 183.9999928 magnetization augmentation part 6.1377542 magnetization Broyden mixing: rms(total) = 0.12956E-02 rms(broyden)= 0.12919E-02 rms(prec ) = 0.16299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6258 7.4255 3.8522 2.4258 2.4258 1.2998 1.2998 1.0770 1.0770 0.9916 0.9916 0.9482 0.7553 0.7553 0.7889 0.6196 0.4527 0.4527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21959.73420424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93775901 PAW double counting = 19060.31701048 -18915.86722535 entropy T*S EENTRO = 0.05195110 eigenvalues EBANDS = -2136.68658716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.93965133 eV energy without entropy = -381.99160242 energy(sigma->0) = -381.95696836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1783538E-02 (-0.8608388E-05) number of electron 183.9999928 magnetization augmentation part 6.1377792 magnetization Broyden mixing: rms(total) = 0.78131E-03 rms(broyden)= 0.77868E-03 rms(prec ) = 0.10022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6629 7.7436 4.2602 2.4446 2.4446 1.5736 1.2901 1.2901 1.1119 1.1119 0.9618 0.9618 0.8776 0.8776 0.7363 0.7363 0.4527 0.4527 0.6054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21959.90187121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93409436 PAW double counting = 19059.63911159 -18915.18936341 entropy T*S EENTRO = 0.05201096 eigenvalues EBANDS = -2136.51706198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94143486 eV energy without entropy = -381.99344582 energy(sigma->0) = -381.95877185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8878936E-03 (-0.3511479E-05) number of electron 183.9999928 magnetization augmentation part 6.1377101 magnetization Broyden mixing: rms(total) = 0.83319E-03 rms(broyden)= 0.83078E-03 rms(prec ) = 0.96669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7288 8.0948 5.1061 2.6076 2.6076 2.0214 1.0826 1.0826 1.1665 1.1665 1.0801 1.0495 1.0495 0.8713 0.8713 0.7407 0.7407 0.4527 0.4527 0.6031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21960.00028297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93376571 PAW double counting = 19059.00928153 -18914.55979739 entropy T*S EENTRO = 0.05192663 eigenvalues EBANDS = -2136.41886109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94232276 eV energy without entropy = -381.99424939 energy(sigma->0) = -381.95963163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4703095E-03 (-0.1918533E-05) number of electron 183.9999928 magnetization augmentation part 6.1377420 magnetization Broyden mixing: rms(total) = 0.23840E-03 rms(broyden)= 0.23527E-03 rms(prec ) = 0.32404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 8.3658 5.2665 2.8359 2.5240 1.7279 1.5033 1.2069 1.2069 1.0558 1.0558 1.0850 1.0850 1.0241 0.8192 0.8192 0.7400 0.7400 0.4527 0.4527 0.6019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21960.04709864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93313572 PAW double counting = 19058.61860772 -18914.16912290 entropy T*S EENTRO = 0.05198707 eigenvalues EBANDS = -2136.37194686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94279307 eV energy without entropy = -381.99478014 energy(sigma->0) = -381.96012209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1335726E-03 (-0.3919687E-06) number of electron 183.9999928 magnetization augmentation part 6.1377559 magnetization Broyden mixing: rms(total) = 0.16587E-03 rms(broyden)= 0.16562E-03 rms(prec ) = 0.23352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7907 8.4564 5.7407 3.2957 2.5516 2.2978 1.6096 1.6096 1.1675 1.1675 1.0743 1.0743 1.0089 1.0089 0.9338 0.8078 0.8078 0.7431 0.7431 0.4527 0.4527 0.6014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21960.06128113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93287433 PAW double counting = 19058.55847778 -18914.10887805 entropy T*S EENTRO = 0.05198413 eigenvalues EBANDS = -2136.35774853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94292664 eV energy without entropy = -381.99491077 energy(sigma->0) = -381.96025468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1472079E-03 (-0.5377316E-06) number of electron 183.9999928 magnetization augmentation part 6.1377490 magnetization Broyden mixing: rms(total) = 0.20693E-03 rms(broyden)= 0.20659E-03 rms(prec ) = 0.23748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7764 8.5660 5.9325 3.4904 2.4999 2.3658 1.6062 1.6062 1.1097 1.1097 1.0718 1.0718 1.0542 1.0542 1.0684 0.8420 0.8420 0.8124 0.7353 0.7353 0.4527 0.4527 0.6020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21960.08467109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93314685 PAW double counting = 19058.35191623 -18913.90234567 entropy T*S EENTRO = 0.05198588 eigenvalues EBANDS = -2136.33475087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94307385 eV energy without entropy = -381.99505973 energy(sigma->0) = -381.96040248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2910589E-04 (-0.1513338E-06) number of electron 183.9999928 magnetization augmentation part 6.1377397 magnetization Broyden mixing: rms(total) = 0.92334E-04 rms(broyden)= 0.91987E-04 rms(prec ) = 0.11429E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7756 8.6131 6.0755 3.6942 2.4849 2.4849 1.7784 1.2878 1.2878 1.2433 1.2433 1.0755 1.0755 1.0220 1.0220 0.8730 0.8730 0.8592 0.8592 0.7389 0.7389 0.4527 0.4527 0.6019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21960.09397616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93320373 PAW double counting = 19058.47123627 -18914.02168407 entropy T*S EENTRO = 0.05197949 eigenvalues EBANDS = -2136.32550704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94310295 eV energy without entropy = -381.99508244 energy(sigma->0) = -381.96042945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2291627E-04 (-0.9678835E-07) number of electron 183.9999928 magnetization augmentation part 6.1377394 magnetization Broyden mixing: rms(total) = 0.80090E-04 rms(broyden)= 0.79817E-04 rms(prec ) = 0.96488E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8173 8.7249 6.5311 4.1996 2.7276 2.4713 1.7012 1.7012 1.3185 1.1194 1.1194 1.1034 1.1034 1.1905 1.1905 0.9205 0.9205 0.9483 0.8184 0.8184 0.7401 0.7401 0.4527 0.4527 0.6018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21960.10104766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93319615 PAW double counting = 19058.50006982 -18914.05052466 entropy T*S EENTRO = 0.05198633 eigenvalues EBANDS = -2136.31845066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94312587 eV energy without entropy = -381.99511220 energy(sigma->0) = -381.96045465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1718924E-04 (-0.6896160E-07) number of electron 183.9999928 magnetization augmentation part 6.1377401 magnetization Broyden mixing: rms(total) = 0.55524E-04 rms(broyden)= 0.55422E-04 rms(prec ) = 0.63490E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8205 8.7731 6.7878 4.5121 2.7983 2.5088 1.9469 1.5187 1.5187 1.1641 1.1641 1.0666 1.0666 1.1481 1.1481 0.4527 0.4527 1.0128 1.0128 0.7390 0.7390 0.8479 0.8479 0.8421 0.8421 0.6018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21960.10563096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93314289 PAW double counting = 19058.47447935 -18914.02493028 entropy T*S EENTRO = 0.05198128 eigenvalues EBANDS = -2136.31383016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94314306 eV energy without entropy = -381.99512434 energy(sigma->0) = -381.96047015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5980131E-05 (-0.2690117E-07) number of electron 183.9999928 magnetization augmentation part 6.1377401 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.79993923 -Hartree energ DENC = -21960.10779144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93315100 PAW double counting = 19058.50151475 -18914.05195498 entropy T*S EENTRO = 0.05198364 eigenvalues EBANDS = -2136.31169683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94314904 eV energy without entropy = -381.99513267 energy(sigma->0) = -381.96047692 -------------------------------------------------------------------------------------------------------- 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 -57.5613 2 -57.3993 3 -57.9463 4 -57.6509 5 -57.6117 6 -58.0587 7 -93.0441 8 -93.5020 9 -93.0593 10 -92.7689 11 -92.7114 12 -93.2702 13 -93.6063 14 -93.1023 15 -92.7595 16 -92.7142 17 -79.3484 18 -79.6934 19 -80.4116 20 -80.2268 21 -79.6756 22 -79.8367 23 -80.5353 24 -80.3131 25 -71.9672 26 -72.0766 27 -72.5525 28 -71.8570 29 -72.0704 30 -72.2103 31 -41.6758 32 -41.5846 33 -43.3968 34 -41.1923 35 -41.1506 36 -41.2561 37 -41.7442 38 -41.7788 39 -41.7127 40 -44.7409 41 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0.535E-04 -.229E-04 0.292E+02 0.951E+00 -.337E+02 -.315E+02 0.110E+01 0.340E+02 0.233E+01 -.202E+01 -.200E+00 -.509E-04 0.358E-04 -.124E-04 0.152E+02 0.608E+02 -.263E+02 -.164E+02 -.636E+02 0.267E+02 0.109E+01 0.287E+01 -.406E+00 -.314E-04 -.142E-04 -.184E-05 -.316E+02 -.573E+02 -.570E+02 0.329E+02 0.642E+02 0.586E+02 -.130E+01 -.688E+01 -.167E+01 0.340E-05 0.486E-04 0.579E-05 -.785E+02 0.585E+02 -.458E+02 0.843E+02 -.627E+02 0.473E+02 -.570E+01 0.419E+01 -.148E+01 0.323E-04 -.555E-05 -.164E-05 -.720E+02 0.128E+02 0.655E+02 0.771E+02 -.112E+02 -.703E+02 -.514E+01 -.152E+01 0.477E+01 0.114E-03 0.531E-04 -.842E-04 -.367E+02 0.845E+02 -.325E+02 0.387E+02 -.899E+02 0.368E+02 -.195E+01 0.538E+01 -.430E+01 0.399E-04 -.884E-04 0.957E-04 ----------------------------------------------------------------------------------------------- 0.404E+02 -.580E+02 -.293E+02 -.149E-12 0.341E-12 0.213E-13 -.404E+02 0.580E+02 0.293E+02 -.495E-03 0.847E-03 0.521E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.69843 10.50725 5.08998 0.011023 0.003225 -0.008158 8.25772 7.90383 4.35689 0.008475 0.008692 0.006446 4.35168 9.08293 3.60860 0.001983 -0.001068 -0.002185 19.11006 12.80864 7.09863 0.090441 0.064510 0.038824 16.28953 11.67017 7.17239 -0.633509 0.505501 -0.844982 17.60883 15.55140 7.09811 0.001727 -0.022343 0.011970 8.31786 9.76805 4.46272 -0.052750 -0.012687 -0.022839 5.29781 10.67752 3.87515 -0.010359 -0.004230 -0.007281 11.06252 10.75004 5.60229 -0.117606 0.000082 0.031093 13.71799 9.46170 5.60232 -0.682083 -1.466236 -0.278495 11.49224 8.41059 7.46710 -0.121183 -0.028914 0.251013 17.92151 11.53764 6.39473 1.202325 -0.066669 -0.276630 19.03666 14.54079 6.42887 0.031475 0.025490 -0.043986 18.83155 8.48057 6.32644 -0.008457 -0.144262 0.051641 16.88528 6.44936 5.27075 0.060621 0.045662 0.067291 16.72767 7.36982 8.19199 0.242351 0.003390 0.261325 8.69524 10.43152 2.99577 0.011944 -0.022559 0.007445 9.51452 10.17353 5.52728 0.099923 0.049601 0.018876 6.03265 11.19402 2.46076 0.015031 0.007004 0.018205 4.23710 11.90029 4.27811 0.018713 -0.009794 -0.003452 17.85087 11.69654 4.73510 -0.199058 0.017925 0.338136 18.51306 10.03613 6.74509 -0.090706 0.225142 -0.032051 18.90671 14.32663 4.76996 0.006529 -0.022712 0.023404 20.46489 15.36926 6.66265 -0.020765 -0.004274 -0.004711 12.10332 9.49228 6.23097 -0.150550 0.029688 -0.034815 10.61757 9.16659 8.75117 0.050349 -0.074515 -0.090815 14.29784 11.03493 5.64293 0.367300 2.410623 0.038687 17.47247 7.43681 6.60290 -0.010732 -0.018775 -0.153234 17.79135 7.74527 9.50218 -0.210404 -0.018936 -0.158540 17.93589 5.19857 4.71268 0.022134 -0.029791 -0.031128 6.35041 9.93515 5.96730 -0.000491 -0.001773 -0.002129 6.93348 11.52375 5.45280 0.003207 0.004976 -0.002615 7.92859 10.83163 2.53489 -0.015143 0.007825 -0.014260 8.10321 7.44493 5.34518 0.000270 -0.003235 -0.006285 9.20961 7.52410 3.95526 -0.003070 -0.007626 0.004211 7.45462 7.56183 3.68653 -0.003233 0.001210 -0.000399 3.55621 9.20630 2.85792 -0.003874 0.004149 -0.004039 3.88585 8.72769 4.54134 -0.001692 0.002814 0.000449 5.02413 8.28692 3.25430 -0.003879 0.000164 0.000856 5.47849 11.65554 1.81245 -0.017111 0.012662 -0.013754 3.38621 11.65319 4.66949 -0.018325 -0.011950 0.011933 11.55164 11.15122 4.25477 -0.005248 -0.003113 -0.008289 11.02639 11.92893 6.51952 0.014899 -0.024026 -0.019349 14.45604 8.41738 6.40304 -0.066292 0.235303 -0.148052 13.80078 9.11443 4.16335 -0.029033 -0.188445 -0.195120 10.54652 7.42578 6.86646 0.011294 0.005787 -0.012715 12.67561 7.72433 8.05955 0.000623 0.005285 -0.026322 9.66902 9.49504 8.58693 -0.002061 0.006306 -0.003625 11.09813 9.77318 9.41124 -0.002777 0.012621 0.005889 15.07706 11.35870 5.01518 -1.072127 -0.459480 0.319223 14.50732 11.51610 6.58056 -1.777349 -0.605505 -2.021152 18.98228 12.83945 8.19615 0.006500 -0.009101 -0.061096 20.12983 12.43370 6.91372 0.096969 0.014693 -0.013401 18.22344 12.54607 4.40954 -0.047682 -0.044125 0.044783 16.22224 11.46000 8.20495 0.271845 -0.091507 1.610667 15.63119 10.89547 6.67277 2.088783 0.187994 1.011578 15.78130 12.65679 6.95660 0.597217 -0.547094 0.293065 17.58627 16.55961 6.65771 0.000040 0.010037 -0.008833 17.67065 15.66127 8.19241 -0.001973 0.002512 -0.003263 16.64676 15.06753 6.87043 0.001347 0.013321 0.003076 19.14796 15.07477 4.20133 0.003324 0.004481 -0.006959 20.47520 16.06998 7.33192 0.002310 0.009617 0.003865 19.17798 8.37857 4.87637 -0.000774 0.009357 -0.015768 20.00706 8.07219 7.14947 0.001309 0.019240 -0.009380 15.63213 5.81152 5.76472 -0.006059 -0.003673 -0.001735 16.64012 7.30941 4.07791 -0.004755 -0.003085 0.008932 15.61873 8.35699 8.29223 -0.001995 0.027986 0.087693 16.21556 5.98194 8.37286 -0.022599 -0.018821 -0.007580 17.98507 8.71754 9.72583 0.021202 0.005107 0.003177 18.59892 7.16262 9.69803 0.081914 -0.035594 0.026016 18.67483 5.41919 4.04870 -0.018757 -0.000116 0.008748 18.22267 4.44266 5.33088 -0.010940 0.006054 -0.009098 ----------------------------------------------------------------------------------- total drift: -0.000276 -0.019523 -0.009493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.9431490393 eV energy without entropy= -381.9951326746 energy(sigma->0) = -381.96047692 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.496 0.013 2.181 5 0.682 1.535 0.018 2.234 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.959 0.265 1.901 10 0.683 1.014 0.258 1.956 11 0.679 0.981 0.236 1.896 12 0.667 0.970 0.340 1.977 13 0.672 0.959 0.317 1.948 14 0.674 0.967 0.275 1.916 15 0.679 0.980 0.236 1.894 16 0.680 0.979 0.236 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 2.942 0.010 4.196 22 1.234 2.977 0.005 4.216 23 1.241 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.201 0.006 3.181 26 0.963 2.235 0.014 3.212 27 0.978 2.215 0.014 3.207 28 0.974 2.196 0.006 3.176 29 0.961 2.239 0.014 3.214 30 0.963 2.235 0.014 3.212 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 0.150 0.001 0.000 0.151 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 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 0.152 0.003 0.000 0.156 51 0.147 0.004 0.000 0.151 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.170 0.003 0.000 0.173 56 0.155 0.003 0.000 0.158 57 0.157 0.002 0.000 0.159 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 0.153 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.82 3.05 91.98 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 710.373 User time (sec): 642.227 System time (sec): 68.146 Elapsed time (sec): 712.156 Maximum memory used (kb): 1290952. Average memory used (kb): N/A Minor page faults: 370000 Major page faults: 0 Voluntary context switches: 12190