vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 04:02:05 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.641 0.643 0.472- 52 1.10 53 1.11 13 1.85 12 1.86 5 0.547 0.584 0.488- 56 1.11 57 1.11 55 1.12 12 1.85 6 0.586 0.777 0.472- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.49 43 1.50 18 1.64 25 1.75 10 0.455 0.472 0.367- 44 1.50 45 1.53 27 1.71 25 1.75 11 0.383 0.419 0.501- 46 1.49 47 1.49 26 1.73 25 1.77 12 0.601 0.579 0.430- 22 1.65 21 1.67 5 1.85 4 1.86 13 0.634 0.729 0.426- 24 1.66 23 1.67 4 1.85 6 1.87 14 0.627 0.423 0.420- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.291 0.521 0.201- 33 0.98 7 1.65 18 0.317 0.509 0.370- 9 1.64 7 1.65 19 0.202 0.560 0.166- 40 0.97 8 1.68 20 0.142 0.595 0.287- 41 0.97 8 1.67 21 0.593 0.586 0.320- 54 0.99 12 1.67 22 0.618 0.502 0.448- 12 1.65 14 1.65 23 0.630 0.716 0.316- 61 0.97 13 1.67 24 0.682 0.770 0.442- 62 0.97 13 1.66 25 0.402 0.473 0.415- 10 1.75 9 1.75 11 1.77 26 0.354 0.458 0.586- 48 1.02 49 1.02 11 1.73 27 0.468 0.556 0.361- 50 1.01 51 1.02 10 1.71 28 0.581 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.593 0.387 0.632- 69 1.02 70 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.358- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.114 0.582 0.313- 20 0.97 42 0.385 0.557 0.284- 9 1.49 43 0.369 0.596 0.436- 9 1.50 44 0.482 0.425 0.424- 10 1.50 45 0.459 0.448 0.271- 10 1.53 46 0.352 0.370 0.460- 11 1.49 47 0.423 0.386 0.539- 11 1.49 48 0.323 0.475 0.574- 26 1.02 49 0.371 0.489 0.629- 26 1.02 50 0.497 0.565 0.328- 27 1.01 51 0.466 0.578 0.422- 27 1.02 52 0.633 0.642 0.544- 4 1.10 53 0.675 0.624 0.460- 4 1.11 54 0.605 0.627 0.293- 21 0.99 55 0.547 0.579 0.563- 5 1.12 56 0.533 0.538 0.457- 5 1.11 57 0.528 0.630 0.468- 5 1.11 58 0.585 0.828 0.442- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.637 0.754 0.278- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.638 0.419 0.323- 14 1.49 64 0.666 0.404 0.475- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.554- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.268- 30 1.02 72 0.606 0.222 0.354- 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) 0.224118070 0.525233570 0.340641940 0.276153070 0.395050020 0.291985300 0.145938920 0.453982000 0.241932080 0.640927000 0.643024710 0.472124010 0.547043700 0.584228220 0.488343620 0.586154860 0.777459900 0.471759170 0.277951930 0.488229550 0.298777520 0.177499940 0.533710920 0.259767360 0.368657610 0.537659030 0.374225660 0.455332480 0.472485360 0.367439230 0.383129420 0.418981530 0.500624590 0.601064250 0.578980170 0.429775540 0.634367830 0.728542210 0.426439730 0.627230810 0.423073510 0.420168410 0.561967810 0.322588740 0.350012630 0.557073770 0.368360540 0.545486510 0.290618700 0.521054530 0.200881270 0.317273770 0.509159870 0.370283370 0.201971060 0.559856020 0.165576830 0.142074950 0.594704320 0.286795710 0.593054660 0.585832660 0.319933180 0.617947060 0.501876050 0.447814550 0.629545540 0.716345500 0.316405480 0.681661900 0.769890220 0.442196330 0.402128890 0.472776530 0.415198870 0.354498570 0.458087330 0.585835320 0.468209760 0.555614860 0.361485330 0.581485640 0.371986330 0.438892620 0.592576830 0.387198750 0.631884850 0.596970890 0.259943620 0.312524520 0.212564990 0.496614660 0.399149790 0.232042640 0.576037480 0.364804070 0.265145760 0.541438020 0.170256940 0.270969740 0.371990330 0.357789680 0.307856790 0.375959760 0.265206720 0.249380480 0.377992680 0.247255170 0.119413200 0.460204590 0.191918850 0.130394540 0.436310980 0.304160190 0.168310210 0.414111340 0.218376590 0.183398690 0.582718480 0.122249460 0.113712390 0.582255330 0.312920520 0.385065480 0.557018900 0.284264800 0.368624340 0.596390160 0.436295250 0.482095910 0.425229520 0.424137880 0.459456430 0.447926260 0.271291000 0.351946540 0.369930890 0.459862580 0.423415620 0.385934300 0.538648250 0.322904400 0.474652040 0.573989210 0.370806220 0.488742450 0.629325850 0.496753500 0.565381570 0.328457960 0.465581410 0.578368700 0.422092570 0.632672400 0.641935010 0.543899540 0.675070330 0.624201990 0.460491280 0.605456450 0.626836020 0.292968480 0.546607620 0.579163360 0.562575160 0.533378640 0.538490560 0.456723600 0.528345240 0.629756530 0.467686010 0.585429940 0.827863250 0.442358380 0.588181080 0.783211260 0.544638120 0.554002080 0.753589350 0.456603760 0.637305960 0.753782470 0.278363930 0.681685690 0.804236810 0.487563760 0.638399780 0.418981840 0.323473460 0.666291170 0.403576440 0.475423020 0.520290520 0.290673470 0.382933040 0.553805360 0.365626020 0.270761540 0.520311860 0.418003160 0.553862360 0.539655900 0.299034790 0.556839010 0.598636320 0.435937170 0.647229450 0.619588870 0.358144860 0.645764330 0.621600350 0.271072790 0.268304560 0.606493350 0.222060830 0.353680460 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) 0.22411807 0.52523357 0.34064194 0.27615307 0.39505002 0.29198530 0.14593892 0.45398200 0.24193208 0.64092700 0.64302471 0.47212401 0.54704370 0.58422822 0.48834362 0.58615486 0.77745990 0.47175917 0.27795193 0.48822955 0.29877752 0.17749994 0.53371092 0.25976736 0.36865761 0.53765903 0.37422566 0.45533248 0.47248536 0.36743923 0.38312942 0.41898153 0.50062459 0.60106425 0.57898017 0.42977554 0.63436783 0.72854221 0.42643973 0.62723081 0.42307351 0.42016841 0.56196781 0.32258874 0.35001263 0.55707377 0.36836054 0.54548651 0.29061870 0.52105453 0.20088127 0.31727377 0.50915987 0.37028337 0.20197106 0.55985602 0.16557683 0.14207495 0.59470432 0.28679571 0.59305466 0.58583266 0.31993318 0.61794706 0.50187605 0.44781455 0.62954554 0.71634550 0.31640548 0.68166190 0.76989022 0.44219633 0.40212889 0.47277653 0.41519887 0.35449857 0.45808733 0.58583532 0.46820976 0.55561486 0.36148533 0.58148564 0.37198633 0.43889262 0.59257683 0.38719875 0.63188485 0.59697089 0.25994362 0.31252452 0.21256499 0.49661466 0.39914979 0.23204264 0.57603748 0.36480407 0.26514576 0.54143802 0.17025694 0.27096974 0.37199033 0.35778968 0.30785679 0.37595976 0.26520672 0.24938048 0.37799268 0.24725517 0.11941320 0.46020459 0.19191885 0.13039454 0.43631098 0.30416019 0.16831021 0.41411134 0.21837659 0.18339869 0.58271848 0.12224946 0.11371239 0.58225533 0.31292052 0.38506548 0.55701890 0.28426480 0.36862434 0.59639016 0.43629525 0.48209591 0.42522952 0.42413788 0.45945643 0.44792626 0.27129100 0.35194654 0.36993089 0.45986258 0.42341562 0.38593430 0.53864825 0.32290440 0.47465204 0.57398921 0.37080622 0.48874245 0.62932585 0.49675350 0.56538157 0.32845796 0.46558141 0.57836870 0.42209257 0.63267240 0.64193501 0.54389954 0.67507033 0.62420199 0.46049128 0.60545645 0.62683602 0.29296848 0.54660762 0.57916336 0.56257516 0.53337864 0.53849056 0.45672360 0.52834524 0.62975653 0.46768601 0.58542994 0.82786325 0.44235838 0.58818108 0.78321126 0.54463812 0.55400208 0.75358935 0.45660376 0.63730596 0.75378247 0.27836393 0.68168569 0.80423681 0.48756376 0.63839978 0.41898184 0.32347346 0.66629117 0.40357644 0.47542302 0.52029052 0.29067347 0.38293304 0.55380536 0.36562602 0.27076154 0.52031186 0.41800316 0.55386236 0.53965590 0.29903479 0.55683901 0.59863632 0.43593717 0.64722945 0.61958887 0.35814486 0.64576433 0.62160035 0.27107279 0.26830456 0.60649335 0.22206083 0.35368046 position of ions in cartesian coordinates (Angst): 6.72354210 10.50467140 5.10962910 8.28459210 7.90100040 4.37977950 4.37816760 9.07964000 3.62898120 19.22781000 12.86049420 7.08186015 16.41131100 11.68456440 7.32515430 17.58464580 15.54919800 7.07638755 8.33855790 9.76459100 4.48166280 5.32499820 10.67421840 3.89651040 11.05972830 10.75318060 5.61338490 13.65997440 9.44970720 5.51158845 11.49388260 8.37963060 7.50936885 18.03192750 11.57960340 6.44663310 19.03103490 14.57084420 6.39659595 18.81692430 8.46147020 6.30252615 16.85903430 6.45177480 5.25018945 16.71221310 7.36721080 8.18229765 8.71856100 10.42109060 3.01321905 9.51821310 10.18319740 5.55425055 6.05913180 11.19712040 2.48365245 4.26224850 11.89408640 4.30193565 17.79163980 11.71665320 4.79899770 18.53841180 10.03752100 6.71721825 18.88636620 14.32691000 4.74608220 20.44985700 15.39780440 6.63294495 12.06386670 9.45553060 6.22798305 10.63495710 9.16174660 8.78752980 14.04629280 11.11229720 5.42227995 17.44456920 7.43972660 6.58338930 17.77730490 7.74397500 9.47827275 17.90912670 5.19887240 4.68786780 6.37694970 9.93229320 5.98724685 6.96127920 11.52074960 5.47206105 7.95437280 10.82876040 2.55385410 8.12909220 7.43980660 5.36684520 9.23570370 7.51919520 3.97810080 7.48141440 7.55985360 3.70882755 3.58239600 9.20409180 2.87878275 3.91183620 8.72621960 4.56240285 5.04930630 8.28222680 3.27564885 5.50196070 11.65436960 1.83374190 3.41137170 11.64510660 4.69380780 11.55196440 11.14037800 4.26397200 11.05873020 11.92780320 6.54442875 14.46287730 8.50459040 6.36206820 13.78369290 8.95852520 4.06936500 10.55839620 7.39861780 6.89793870 12.70246860 7.71868600 8.07972375 9.68713200 9.49304080 8.60983815 11.12418660 9.77484900 9.43988775 14.90260500 11.30763140 4.92686940 13.96744230 11.56737400 6.33138855 18.98017200 12.83870020 8.15849310 20.25210990 12.48403980 6.90736920 18.16369350 12.53672040 4.39452720 16.39822860 11.58326720 8.43862740 16.00135920 10.76981120 6.85085400 15.85035720 12.59513060 7.01529015 17.56289820 16.55726500 6.63537570 17.64543240 15.66422520 8.16957180 16.62006240 15.07178700 6.84905640 19.11917880 15.07564940 4.17545895 20.45057070 16.08473620 7.31345640 19.15199340 8.37963680 4.85210190 19.98873510 8.07152880 7.13134530 15.60871560 5.81346940 5.74399560 16.61416080 7.31252040 4.06142310 15.60935580 8.36006320 8.30793540 16.18967700 5.98069580 8.35258515 17.95908960 8.71874340 9.70844175 18.58766610 7.16289720 9.68646495 18.64801050 5.42145580 4.02456840 18.19480050 4.44121660 5.30520690 -------------------------------------------------------------------------------------------------------- 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 563064. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8032. 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 2424 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449927E+04 (-0.4424720E+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 = 15527.72273774 -Hartree energ DENC = -21044.25940520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44886840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01535402 eigenvalues EBANDS = -1103.85100301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.92650413 eV energy without entropy = 1449.91115011 energy(sigma->0) = 1449.92138612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219951E+04 (-0.1145647E+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 = 15527.72273774 -Hartree energ DENC = -21044.25940520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44886840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00513487 eigenvalues EBANDS = -2323.79177652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.97551147 eV energy without entropy = 229.97037660 energy(sigma->0) = 229.97379985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5917595E+03 (-0.5871608E+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 = 15527.72273774 -Hartree energ DENC = -21044.25940520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44886840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02699480 eigenvalues EBANDS = -2915.57311701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.78396909 eV energy without entropy = -361.81096389 energy(sigma->0) = -361.79296735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7065599E+02 (-0.7039120E+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 = 15527.72273774 -Hartree energ DENC = -21044.25940520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44886840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01872550 eigenvalues EBANDS = -2986.22083500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.43995637 eV energy without entropy = -432.45868188 energy(sigma->0) = -432.44619821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591399E+01 (-0.1588587E+01) number of electron 183.9999947 magnetization augmentation part 8.2764951 magnetization Broyden mixing: rms(total) = 0.42601E+01 rms(broyden)= 0.42577E+01 rms(prec ) = 0.44195E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21044.25940520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44886840 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01896852 eigenvalues EBANDS = -2987.81247724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.03135560 eV energy without entropy = -434.05032412 energy(sigma->0) = -434.03767844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4562494E+02 (-0.1483973E+02) number of electron 183.9999957 magnetization augmentation part 6.3777273 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21472.09075989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.60689393 PAW double counting = 10131.67253545 -9986.17860366 entropy T*S EENTRO = 0.03524323 eigenvalues EBANDS = -2534.41616472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.40641232 eV energy without entropy = -388.44165555 energy(sigma->0) = -388.41816006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3407600E+01 (-0.1256260E+01) number of electron 183.9999958 magnetization augmentation part 6.0929997 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21614.15841478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.67353340 PAW double counting = 15037.20987909 -14892.43151392 entropy T*S EENTRO = 0.03323846 eigenvalues EBANDS = -2396.28997781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.99881221 eV energy without entropy = -385.03205067 energy(sigma->0) = -385.00989170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1438427E+01 (-0.2264639E+00) number of electron 183.9999958 magnetization augmentation part 6.1838956 magnetization Broyden mixing: rms(total) = 0.43131E+00 rms(broyden)= 0.43125E+00 rms(prec ) = 0.45088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.2549 1.0710 1.0710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21688.80684617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.64582365 PAW double counting = 17278.04097350 -17133.48212959 entropy T*S EENTRO = 0.03541782 eigenvalues EBANDS = -2323.95806729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56038474 eV energy without entropy = -383.59580256 energy(sigma->0) = -383.57219068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5667773E+00 (-0.8315967E-01) number of electron 183.9999957 magnetization augmentation part 6.1626205 magnetization Broyden mixing: rms(total) = 0.10830E+00 rms(broyden)= 0.10815E+00 rms(prec ) = 0.12829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 2.3230 1.0588 1.0588 0.8663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21771.92581131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.67588658 PAW double counting = 18927.42365492 -18783.15894999 entropy T*S EENTRO = 0.04829626 eigenvalues EBANDS = -2244.02112724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99360744 eV energy without entropy = -383.04190371 energy(sigma->0) = -383.00970620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7241209E-01 (-0.1152419E-01) number of electron 183.9999958 magnetization augmentation part 6.1494882 magnetization Broyden mixing: rms(total) = 0.77912E-01 rms(broyden)= 0.77878E-01 rms(prec ) = 0.95170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2799 2.2624 1.3157 1.0152 1.0152 0.7910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21792.82904653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30262289 PAW double counting = 19045.55311300 -18901.27458969 entropy T*S EENTRO = 0.04981813 eigenvalues EBANDS = -2223.68755649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92119535 eV energy without entropy = -382.97101348 energy(sigma->0) = -382.93780140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2270493E-01 (-0.7030468E-02) number of electron 183.9999958 magnetization augmentation part 6.1444984 magnetization Broyden mixing: rms(total) = 0.69932E-01 rms(broyden)= 0.69823E-01 rms(prec ) = 0.85896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 2.1536 1.7272 1.0698 1.0698 0.6634 0.6634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21807.69206974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52159048 PAW double counting = 19028.04624875 -18883.70822868 entropy T*S EENTRO = 0.04685084 eigenvalues EBANDS = -2209.07732542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89849042 eV energy without entropy = -382.94534126 energy(sigma->0) = -382.91410737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1791628E-01 (-0.9252617E-02) number of electron 183.9999958 magnetization augmentation part 6.1465359 magnetization Broyden mixing: rms(total) = 0.55589E-01 rms(broyden)= 0.55403E-01 rms(prec ) = 0.69807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 2.3006 2.3006 1.1566 1.1566 0.9553 0.5381 0.5381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21820.23228740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72144816 PAW double counting = 19018.19764371 -18873.82176480 entropy T*S EENTRO = 0.05535291 eigenvalues EBANDS = -2196.76541006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88057414 eV energy without entropy = -382.93592705 energy(sigma->0) = -382.89902511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1260631E-01 (-0.1402602E-01) number of electron 183.9999958 magnetization augmentation part 6.1427062 magnetization Broyden mixing: rms(total) = 0.73061E-01 rms(broyden)= 0.72850E-01 rms(prec ) = 0.84446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 2.6016 2.6016 1.0757 1.0757 0.9337 0.9337 0.6451 0.4304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21839.01370264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02351085 PAW double counting = 19015.16071593 -18870.73722427 entropy T*S EENTRO = 0.04900075 eigenvalues EBANDS = -2178.31471179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86796783 eV energy without entropy = -382.91696859 energy(sigma->0) = -382.88430142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1022515E-01 (-0.7227197E-02) number of electron 183.9999958 magnetization augmentation part 6.1417353 magnetization Broyden mixing: rms(total) = 0.29592E-01 rms(broyden)= 0.29425E-01 rms(prec ) = 0.36702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2059 2.6781 2.6781 1.0725 1.0725 0.8439 0.8439 0.6117 0.6117 0.4406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21853.76096658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24555125 PAW double counting = 19009.33500145 -18864.89267138 entropy T*S EENTRO = 0.04944707 eigenvalues EBANDS = -2163.79854784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85774269 eV energy without entropy = -382.90718976 energy(sigma->0) = -382.87422504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2862378E-02 (-0.8470115E-03) number of electron 183.9999958 magnetization augmentation part 6.1408971 magnetization Broyden mixing: rms(total) = 0.16273E-01 rms(broyden)= 0.16179E-01 rms(prec ) = 0.23889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2361 3.2131 2.5264 1.1143 1.1143 0.9954 0.9954 0.6918 0.6918 0.5463 0.4723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21858.48065679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28935804 PAW double counting = 18996.59630738 -18852.14689456 entropy T*S EENTRO = 0.05174613 eigenvalues EBANDS = -2159.13490861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86060506 eV energy without entropy = -382.91235120 energy(sigma->0) = -382.87785378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7556458E-02 (-0.4000354E-03) number of electron 183.9999958 magnetization augmentation part 6.1400443 magnetization Broyden mixing: rms(total) = 0.14737E-01 rms(broyden)= 0.14727E-01 rms(prec ) = 0.19477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 3.6097 2.4932 1.4083 1.1894 1.1894 0.9046 0.9046 0.6126 0.6126 0.6141 0.4533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21868.44367195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37918872 PAW double counting = 18977.20024971 -18832.74069013 entropy T*S EENTRO = 0.05108886 eigenvalues EBANDS = -2149.27877008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86816152 eV energy without entropy = -382.91925039 energy(sigma->0) = -382.88519114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8716693E-02 (-0.2508759E-03) number of electron 183.9999958 magnetization augmentation part 6.1396670 magnetization Broyden mixing: rms(total) = 0.11546E-01 rms(broyden)= 0.11542E-01 rms(prec ) = 0.14561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 4.4162 2.5039 2.1036 1.1075 0.9963 0.9963 0.6866 0.6866 0.8304 0.8304 0.6379 0.4557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21875.89872021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43390475 PAW double counting = 18966.53455722 -18822.07343961 entropy T*S EENTRO = 0.05104557 eigenvalues EBANDS = -2141.88866927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87687822 eV energy without entropy = -382.92792378 energy(sigma->0) = -382.89389340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9128609E-02 (-0.2022034E-03) number of electron 183.9999958 magnetization augmentation part 6.1394439 magnetization Broyden mixing: rms(total) = 0.68090E-02 rms(broyden)= 0.67987E-02 rms(prec ) = 0.86430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 5.3136 2.5060 2.5060 1.1485 1.1025 1.1025 0.9258 0.9258 0.6541 0.6541 0.7821 0.6189 0.4565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21882.10263745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46351516 PAW double counting = 18959.31293394 -18814.85013557 entropy T*S EENTRO = 0.05013265 eigenvalues EBANDS = -2135.72425888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88600682 eV energy without entropy = -382.93613947 energy(sigma->0) = -382.90271771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8757576E-02 (-0.1215955E-03) number of electron 183.9999958 magnetization augmentation part 6.1396259 magnetization Broyden mixing: rms(total) = 0.52141E-02 rms(broyden)= 0.51951E-02 rms(prec ) = 0.62376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 5.7494 2.7315 2.4869 1.2330 1.2330 1.0668 1.0586 1.0586 0.8063 0.8063 0.6515 0.6515 0.5689 0.4592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21885.38247256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47041401 PAW double counting = 18961.70401026 -18817.24123290 entropy T*S EENTRO = 0.05017991 eigenvalues EBANDS = -2132.46010645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89476440 eV energy without entropy = -382.94494431 energy(sigma->0) = -382.91149104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5942360E-02 (-0.3389102E-04) number of electron 183.9999958 magnetization augmentation part 6.1396915 magnetization Broyden mixing: rms(total) = 0.55946E-02 rms(broyden)= 0.55910E-02 rms(prec ) = 0.64175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 6.2603 2.9167 2.4676 1.4236 1.4236 1.2147 1.0399 1.0399 0.8852 0.7766 0.7766 0.6533 0.6533 0.6001 0.4575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21886.56205235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46557656 PAW double counting = 18966.64442614 -18822.18121705 entropy T*S EENTRO = 0.05066320 eigenvalues EBANDS = -2131.28254661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90070676 eV energy without entropy = -382.95136997 energy(sigma->0) = -382.91759450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4708516E-02 (-0.2705869E-04) number of electron 183.9999958 magnetization augmentation part 6.1396107 magnetization Broyden mixing: rms(total) = 0.22882E-02 rms(broyden)= 0.22795E-02 rms(prec ) = 0.28078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 6.6991 3.0573 2.3531 1.9065 1.3203 1.0832 1.0832 1.0903 0.9648 0.9648 0.8193 0.8193 0.6486 0.6486 0.5931 0.4577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21887.29149929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45916117 PAW double counting = 18971.07769091 -18826.61354460 entropy T*S EENTRO = 0.05032956 eigenvalues EBANDS = -2130.55199637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90541528 eV energy without entropy = -382.95574483 energy(sigma->0) = -382.92219180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2792680E-02 (-0.1316904E-04) number of electron 183.9999958 magnetization augmentation part 6.1394405 magnetization Broyden mixing: rms(total) = 0.17338E-02 rms(broyden)= 0.17280E-02 rms(prec ) = 0.21149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6156 7.3389 3.7062 2.3965 2.3965 1.3246 1.3246 1.0441 1.0441 1.0395 1.0395 0.8569 0.8041 0.8041 0.6488 0.6488 0.5906 0.4578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21887.61828311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45448910 PAW double counting = 18972.07518374 -18827.61073540 entropy T*S EENTRO = 0.05011778 eigenvalues EBANDS = -2130.22342341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90820796 eV energy without entropy = -382.95832574 energy(sigma->0) = -382.92491388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.2476683E-02 (-0.1313180E-04) number of electron 183.9999958 magnetization augmentation part 6.1393800 magnetization Broyden mixing: rms(total) = 0.12339E-02 rms(broyden)= 0.12333E-02 rms(prec ) = 0.14432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6316 7.4907 4.0708 2.4244 2.4244 1.4308 1.4308 1.0409 1.0409 1.0877 1.0508 1.0508 0.8832 0.7970 0.7970 0.6489 0.6489 0.5924 0.4577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21887.89948460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44921584 PAW double counting = 18973.33740576 -18828.87305479 entropy T*S EENTRO = 0.05010147 eigenvalues EBANDS = -2129.93931165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91068464 eV energy without entropy = -382.96078611 energy(sigma->0) = -382.92738513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7976354E-03 (-0.2323077E-05) number of electron 183.9999958 magnetization augmentation part 6.1393586 magnetization Broyden mixing: rms(total) = 0.79815E-03 rms(broyden)= 0.79799E-03 rms(prec ) = 0.95644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6995 8.0571 4.6082 2.5251 2.5251 1.7110 1.7110 1.0552 1.0552 1.1325 1.0825 1.0825 0.9033 0.9033 0.7954 0.7954 0.6492 0.6492 0.4577 0.5918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21887.98618251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44878057 PAW double counting = 18973.21853490 -18828.75443696 entropy T*S EENTRO = 0.05014780 eigenvalues EBANDS = -2129.85276941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91148227 eV energy without entropy = -382.96163008 energy(sigma->0) = -382.92819821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7113718E-03 (-0.3636650E-05) number of electron 183.9999958 magnetization augmentation part 6.1394035 magnetization Broyden mixing: rms(total) = 0.44098E-03 rms(broyden)= 0.43939E-03 rms(prec ) = 0.52125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6745 8.0732 4.8760 2.5773 2.5773 1.5673 1.5673 1.1690 1.1690 1.0469 1.0469 1.1142 0.9618 0.9618 0.7959 0.7959 0.8416 0.6491 0.6491 0.4577 0.5918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21888.06484935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44787518 PAW double counting = 18972.29829304 -18827.83431454 entropy T*S EENTRO = 0.05019821 eigenvalues EBANDS = -2129.77383952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91219365 eV energy without entropy = -382.96239185 energy(sigma->0) = -382.92892638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1458994E-03 (-0.2833729E-06) number of electron 183.9999958 magnetization augmentation part 6.1393879 magnetization Broyden mixing: rms(total) = 0.34087E-03 rms(broyden)= 0.34053E-03 rms(prec ) = 0.40786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7215 8.2404 5.1005 2.7074 2.7074 1.8163 1.8163 1.3881 1.3881 1.0964 1.0964 1.0891 1.0891 0.8932 0.8932 0.8766 0.8026 0.8026 0.6491 0.6491 0.4577 0.5919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21888.07284946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44784842 PAW double counting = 18972.27389467 -18827.80995943 entropy T*S EENTRO = 0.05020537 eigenvalues EBANDS = -2129.76592247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91233955 eV energy without entropy = -382.96254492 energy(sigma->0) = -382.92907467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2117790E-03 (-0.1290182E-05) number of electron 183.9999958 magnetization augmentation part 6.1393445 magnetization Broyden mixing: rms(total) = 0.57875E-03 rms(broyden)= 0.57832E-03 rms(prec ) = 0.62326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 8.3250 5.4576 2.8645 2.5964 1.9452 1.9452 1.0584 1.0584 1.2143 1.2143 1.0037 1.0037 0.9943 0.9943 0.7976 0.7976 0.6491 0.6491 0.4577 0.9135 0.8498 0.5918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21888.10307782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44788910 PAW double counting = 18971.95357306 -18827.48965270 entropy T*S EENTRO = 0.05022291 eigenvalues EBANDS = -2129.73594922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91255132 eV energy without entropy = -382.96277424 energy(sigma->0) = -382.92929230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2999480E-04 (-0.1324832E-06) number of electron 183.9999958 magnetization augmentation part 6.1393427 magnetization Broyden mixing: rms(total) = 0.35385E-03 rms(broyden)= 0.35374E-03 rms(prec ) = 0.38320E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7247 8.4764 5.5820 3.1619 2.5186 2.1793 2.1793 1.2002 1.2002 1.2231 1.2231 1.0726 1.0726 1.0251 1.0251 0.8001 0.8001 0.6492 0.6492 0.4577 0.5918 0.9171 0.8315 0.8315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21888.10855083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44788651 PAW double counting = 18971.98935554 -18827.52541136 entropy T*S EENTRO = 0.05020816 eigenvalues EBANDS = -2129.73051269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91258132 eV energy without entropy = -382.96278948 energy(sigma->0) = -382.92931737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5025050E-04 (-0.5199730E-06) number of electron 183.9999958 magnetization augmentation part 6.1394020 magnetization Broyden mixing: rms(total) = 0.21987E-03 rms(broyden)= 0.21934E-03 rms(prec ) = 0.23948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7300 8.6196 5.8928 3.5849 2.5100 2.2768 1.6819 1.6819 1.0236 1.0236 1.0547 1.0547 1.2184 1.2184 0.4577 0.6491 0.6491 0.8005 0.8005 1.0019 1.0019 0.5918 0.9488 0.8885 0.8885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21888.12049063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44784515 PAW double counting = 18971.90136391 -18827.43733347 entropy T*S EENTRO = 0.05020791 eigenvalues EBANDS = -2129.71866778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91263157 eV energy without entropy = -382.96283948 energy(sigma->0) = -382.92936754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2779045E-04 (-0.1061756E-06) number of electron 183.9999958 magnetization augmentation part 6.1393827 magnetization Broyden mixing: rms(total) = 0.10635E-03 rms(broyden)= 0.10624E-03 rms(prec ) = 0.12146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7339 8.6407 6.1315 3.7522 2.4913 2.4913 1.8785 1.8785 1.0369 1.0369 1.0719 1.0719 0.4577 0.6491 0.6491 1.1211 1.1211 0.8013 0.8013 0.5918 1.0328 1.0328 0.9333 0.9333 0.9556 0.7864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21888.13104430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44805168 PAW double counting = 18971.88743390 -18827.42346848 entropy T*S EENTRO = 0.05019895 eigenvalues EBANDS = -2129.70827445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91265936 eV energy without entropy = -382.96285831 energy(sigma->0) = -382.92939234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1708936E-04 (-0.1114417E-06) number of electron 183.9999958 magnetization augmentation part 6.1393569 magnetization Broyden mixing: rms(total) = 0.12163E-03 rms(broyden)= 0.12148E-03 rms(prec ) = 0.13072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7337 8.6958 6.2976 3.9287 2.5524 2.5524 1.9803 1.9803 1.0087 1.0087 1.0830 1.0830 1.0568 1.0568 1.1089 1.1089 1.0065 1.0065 0.4577 0.6491 0.6491 0.8000 0.8000 0.5918 0.9385 0.8374 0.8374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21888.13463176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44808766 PAW double counting = 18972.00635848 -18827.54240774 entropy T*S EENTRO = 0.05019747 eigenvalues EBANDS = -2129.70472391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91267645 eV energy without entropy = -382.96287392 energy(sigma->0) = -382.92940894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1071672E-04 (-0.3228154E-07) number of electron 183.9999958 magnetization augmentation part 6.1393582 magnetization Broyden mixing: rms(total) = 0.10744E-03 rms(broyden)= 0.10740E-03 rms(prec ) = 0.11398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7495 8.7875 6.5236 4.1276 2.5995 2.4132 2.2225 2.2225 0.9695 0.9695 1.2149 1.2149 1.0718 1.0718 1.1452 1.1452 1.0330 1.0330 0.4577 0.6491 0.6491 0.8004 0.8004 1.0271 0.5918 0.8538 0.8205 0.8205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21888.13521266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44797454 PAW double counting = 18972.02905442 -18827.56508543 entropy T*S EENTRO = 0.05019655 eigenvalues EBANDS = -2129.70405793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91268717 eV energy without entropy = -382.96288372 energy(sigma->0) = -382.92941935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6864237E-05 (-0.2704693E-07) number of electron 183.9999958 magnetization augmentation part 6.1393582 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15527.72273774 -Hartree energ DENC = -21888.13466617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44787959 PAW double counting = 18971.98985219 -18827.52585813 entropy T*S EENTRO = 0.05019684 eigenvalues EBANDS = -2129.70454168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91269403 eV energy without entropy = -382.96289087 energy(sigma->0) = -382.92942631 -------------------------------------------------------------------------------------------------------- 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 -57.5361 2 -57.3914 3 -57.9376 4 -57.6467 5 -57.5851 6 -58.1004 7 -93.0072 8 -93.4810 9 -92.9657 10 -92.7191 11 -92.7809 12 -93.1282 13 -93.6062 14 -93.1104 15 -92.7893 16 -92.7239 17 -79.3304 18 -79.6574 19 -80.3982 20 -80.2076 21 -79.5309 22 -79.7231 23 -80.5389 24 -80.3131 25 -71.8885 26 -72.2436 27 -72.2487 28 -71.9075 29 -72.1208 30 -72.2661 31 -41.6664 32 -41.5700 33 -43.3760 34 -41.1879 35 -41.1413 36 -41.2495 37 -41.7367 38 -41.7706 39 -41.7040 40 -44.7198 41 -44.6525 42 -39.6405 43 -39.7402 44 -39.6957 45 -39.5449 46 -39.7414 47 -39.8279 48 -42.9119 49 -42.9312 50 -43.0353 51 -43.0121 52 -41.8333 53 -41.6939 54 -43.4937 55 -41.3436 56 -41.4282 57 -41.4356 58 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-5.8021 2.00003 89 -5.4352 2.05580 90 -5.3517 2.06272 91 -5.3063 2.00345 92 -5.2653 1.87801 93 -0.8429 -0.00000 94 -0.7407 -0.00000 95 -0.4083 -0.00000 96 -0.2681 -0.00000 97 -0.1898 -0.00000 98 -0.1076 -0.00000 99 -0.0223 -0.00000 100 0.0045 -0.00000 101 0.1620 -0.00000 102 0.2293 0.00000 103 0.2733 0.00000 104 0.3379 0.00000 105 0.3908 0.00000 106 0.4162 0.00000 107 0.5216 0.00000 108 0.5638 0.00000 109 0.5775 0.00000 110 0.6223 0.00000 111 0.6714 0.00000 112 0.6849 0.00000 113 0.7005 0.00000 114 0.7271 0.00000 115 0.7669 0.00000 116 0.7954 0.00000 117 0.8176 0.00000 118 0.8323 0.00000 119 0.8549 0.00000 120 0.8907 0.00000 121 0.9112 0.00000 122 0.9451 0.00000 123 0.9855 0.00000 124 1.0481 0.00000 125 1.0709 0.00000 126 1.0957 0.00000 127 1.1235 0.00000 128 1.1420 0.00000 129 1.1621 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.994 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429 -0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010 -0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.644 0.003 0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630 total augmentation occupancy for first ion, spin component: 1 7.260 -3.077 0.098 0.201 -0.035 0.015 0.031 -0.006 -3.077 1.332 -0.074 -0.159 0.035 -0.008 -0.017 0.004 0.098 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.005 0.201 -0.159 -0.001 1.587 0.002 -0.003 0.131 -0.002 -0.035 0.035 -0.005 0.002 1.604 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4705.13395 4832.45001 5990.12616 705.83942 -489.10151 1146.96729 Hartree 6661.57255 6954.32919 8272.23807 625.79009 -421.93995 1120.96455 E(xc) -723.84994 -724.32861 -724.05689 0.13550 -0.28429 -0.10865 Local -13355.01550-13776.09042-16234.02992 -1329.02682 891.16043 -2274.91066 n-local -65.27511 -60.89719 -64.00374 -0.58070 0.28006 -1.79448 augment 10.83596 10.09153 9.99440 -0.26388 1.36316 0.05463 Kinetic 2748.35655 2740.83662 2723.56784 0.82614 18.28917 11.32168 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.4787875 -10.8461141 -13.4013301 2.7197521 -0.2329191 2.4943521 in kB -0.9753321 -1.9308220 -2.3857008 0.4841695 -0.0414642 0.4440438 external PRESSURE = -1.7639516 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.107E+03 -.311E+02 -.107E+03 -.106E+03 0.297E+02 0.103E+03 -.123E+01 0.136E+01 0.327E+01 0.126E-04 -.114E-04 0.883E-04 0.657E+02 0.185E+03 0.284E+02 -.654E+02 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-.306E+02 -.570E+02 -.571E+02 0.318E+02 0.638E+02 0.588E+02 -.121E+01 -.685E+01 -.170E+01 -.189E-04 -.839E-04 -.363E-04 -.782E+02 0.581E+02 -.463E+02 0.838E+02 -.621E+02 0.478E+02 -.563E+01 0.411E+01 -.154E+01 -.702E-04 0.490E-04 -.467E-04 -.719E+02 0.125E+02 0.655E+02 0.770E+02 -.110E+02 -.702E+02 -.514E+01 -.154E+01 0.477E+01 -.257E-04 0.148E-04 0.449E-04 -.365E+02 0.845E+02 -.324E+02 0.385E+02 -.898E+02 0.366E+02 -.194E+01 0.538E+01 -.429E+01 -.125E-04 0.604E-04 -.113E-04 ----------------------------------------------------------------------------------------------- 0.360E+02 -.561E+02 -.316E+02 -.142E-12 -.199E-12 0.263E-12 -.360E+02 0.561E+02 0.316E+02 0.549E-03 -.119E-02 0.237E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.72354 10.50467 5.10963 -0.043131 -0.001772 -0.014851 8.28459 7.90100 4.37978 -0.002962 -0.020736 -0.000362 4.37817 9.07964 3.62898 0.006844 0.002155 0.003396 19.22781 12.86049 7.08186 -0.233434 -0.441892 -0.011948 16.41131 11.68456 7.32515 -0.116022 0.063362 0.152014 17.58465 15.54920 7.07639 0.031307 -0.013542 -0.002656 8.33856 9.76459 4.48166 -0.089289 -0.010264 -0.017798 5.32500 10.67422 3.89651 -0.038847 0.001386 -0.015608 11.05973 10.75318 5.61338 0.084104 -0.120289 0.016402 13.65997 9.44971 5.51159 -0.523114 -0.935849 -0.347921 11.49388 8.37963 7.50937 0.114413 0.289495 -0.275085 18.03193 11.57960 6.44663 0.201553 -0.113859 -0.418934 19.03103 14.57084 6.39660 0.119741 -0.237002 0.064232 18.81692 8.46147 6.30253 -0.028504 0.406869 0.155466 16.85903 6.45177 5.25019 0.064372 0.014311 0.068472 16.71221 7.36721 8.18230 0.039888 0.013617 0.070636 8.71856 10.42109 3.01322 -0.017268 -0.002592 -0.022208 9.51821 10.18320 5.55425 -0.176479 0.057903 0.063125 6.05913 11.19712 2.48365 -0.009498 0.011887 -0.007943 4.26225 11.89409 4.30194 -0.023637 -0.001879 0.011217 17.79164 11.71665 4.79900 0.048974 0.251126 0.139923 18.53841 10.03752 6.71722 0.211204 -0.122029 0.051397 18.88637 14.32691 4.74608 0.027857 0.096789 -0.000838 20.44986 15.39780 6.63294 0.087013 0.244603 -0.103138 12.06387 9.45553 6.22798 0.134882 -0.040165 -0.063250 10.63496 9.16175 8.78753 0.013667 -0.022901 -0.044393 14.04629 11.11230 5.42228 -0.382489 -0.201084 0.201906 17.44457 7.43973 6.58339 0.022155 -0.027154 -0.097069 17.77730 7.74398 9.47827 0.096405 -0.044250 0.046196 17.90913 5.19887 4.68787 0.000226 0.002357 0.013931 6.37695 9.93229 5.98725 -0.003227 -0.000129 -0.001136 6.96128 11.52075 5.47206 0.005988 -0.003511 -0.006827 7.95437 10.82876 2.55385 0.005869 -0.002418 -0.004745 8.12909 7.43981 5.36685 -0.004037 0.005965 -0.002406 9.23570 7.51920 3.97810 -0.001560 0.005307 0.001768 7.48141 7.55985 3.70883 -0.000623 -0.006290 -0.000739 3.58240 9.20409 2.87878 -0.001835 0.000936 -0.005433 3.91184 8.72622 4.56240 -0.000018 0.004167 -0.003944 5.04931 8.28223 3.27565 -0.003732 -0.001356 -0.001900 5.50196 11.65437 1.83374 0.003678 -0.005260 0.013227 3.41137 11.64511 4.69381 0.011908 -0.004289 -0.003061 11.55196 11.14038 4.26397 -0.148545 0.004069 0.005970 11.05873 11.92780 6.54443 0.004073 -0.056559 -0.063197 14.46288 8.50459 6.36207 0.051524 0.178576 -0.106191 13.78369 8.95853 4.06936 -0.166405 0.084983 0.461948 10.55840 7.39862 6.89794 -0.067544 -0.087435 0.082601 12.70247 7.71869 8.07972 -0.042634 -0.003866 0.003826 9.68713 9.49304 8.60984 0.087231 0.006310 0.061654 11.12419 9.77485 9.43989 -0.087276 -0.062127 -0.083270 14.90260 11.30763 4.92687 0.450655 0.586608 -0.142660 13.96744 11.56737 6.33139 0.367144 0.284650 -0.188520 18.98017 12.83870 8.15849 0.414161 0.165970 0.056462 20.25211 12.48404 6.90737 -0.023765 0.245267 0.167466 18.16369 12.53672 4.39453 -0.159957 -0.247466 0.250902 16.39823 11.58327 8.43863 0.133756 0.004014 -0.682575 16.00136 10.76981 6.85085 -0.572098 0.343734 0.520758 15.85036 12.59513 7.01529 0.066597 -0.496574 0.183435 17.56290 16.55727 6.63538 -0.007285 0.028667 -0.013540 17.64543 15.66423 8.16957 0.018989 -0.009093 0.011699 16.62006 15.07179 6.84906 0.021092 -0.031891 -0.018291 19.11918 15.07565 4.17546 -0.006831 0.025051 -0.074116 20.45057 16.08474 7.31346 0.051020 0.126636 0.057584 19.15199 8.37964 4.85210 0.018362 -0.070205 -0.060141 19.98874 8.07153 7.13135 0.056987 -0.109225 -0.003281 15.60872 5.81347 5.74400 -0.032879 -0.022605 0.009687 16.61416 7.31252 4.06142 -0.006606 0.017223 -0.025469 15.60936 8.36006 8.30794 -0.004442 0.003498 0.017049 16.18968 5.98070 8.35259 0.010516 -0.012298 0.001495 17.95909 8.71874 9.70844 0.010254 -0.073035 -0.003556 18.58767 7.16290 9.68646 -0.047487 0.072405 -0.009630 18.64801 5.42146 4.02457 -0.010734 -0.003912 0.006661 18.19480 4.44122 5.30521 -0.010214 0.016907 -0.023877 ----------------------------------------------------------------------------------- total drift: 0.015600 -0.025151 -0.019699 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9126940305 eV energy without entropy= -382.9628908657 energy(sigma->0) = -382.92942631 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.500 0.013 2.185 5 0.670 1.500 0.017 2.187 6 0.671 1.504 0.017 2.193 7 0.668 0.964 0.336 1.967 8 0.672 0.959 0.318 1.949 9 0.679 0.962 0.269 1.909 10 0.682 0.986 0.239 1.907 11 0.679 0.977 0.231 1.887 12 0.669 0.967 0.340 1.975 13 0.673 0.965 0.323 1.960 14 0.673 0.963 0.272 1.908 15 0.679 0.980 0.235 1.894 16 0.680 0.981 0.238 1.899 17 1.244 2.950 0.010 4.204 18 1.237 2.975 0.005 4.217 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.243 2.940 0.010 4.193 22 1.233 2.978 0.004 4.215 23 1.243 2.951 0.010 4.204 24 1.246 2.948 0.011 4.204 25 0.974 2.188 0.006 3.168 26 0.963 2.232 0.014 3.208 27 0.974 2.237 0.015 3.227 28 0.974 2.194 0.006 3.175 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.151 0.001 0.000 0.151 45 0.147 0.001 0.000 0.148 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.164 50 0.163 0.004 0.000 0.167 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.157 0.002 0.000 0.159 56 0.160 0.002 0.000 0.162 57 0.160 0.002 0.000 0.162 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 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.152 67 0.152 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 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 563064. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8032. 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): 718.758 User time (sec): 649.937 System time (sec): 68.821 Elapsed time (sec): 721.159 Maximum memory used (kb): 1306896. Average memory used (kb): N/A Minor page faults: 439000 Major page faults: 0 Voluntary context switches: 12721