vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:05:56 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 0.291- 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 0.479- 55 1.05 57 1.14 56 1.14 12 1.80 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 0.537 0.374- 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 1.67 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 1.80 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 0.369- 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 0.476 0.552 0.375- 50 1.06 51 1.08 10 1.67 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 0.249 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 0.168 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 0.573- 26 1.02 49 0.370 0.489 0.627- 26 1.02 50 0.503 0.568 0.334- 27 1.06 51 0.483 0.576 0.438- 27 1.08 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 1.05 56 0.522 0.545 0.445- 5 1.14 57 0.526 0.633 0.464- 5 1.14 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 0.682 0.804 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 0.540 0.299 0.558- 16 1.49 69 0.599 0.436 0.648- 29 1.02 70 0.620 0.358 0.646- 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) 0.223311660 0.525358880 0.339385550 0.275289990 0.395186690 0.290511550 0.145087610 0.454140180 0.240625380 0.636992150 0.640437750 0.473165730 0.543445960 0.583689480 0.478757230 0.586928450 0.777580360 0.473151880 0.277297740 0.488399310 0.297573600 0.176627030 0.533869680 0.258392790 0.368792720 0.537484460 0.373530050 0.457155390 0.472985780 0.373353410 0.383109360 0.420533370 0.497845640 0.597391700 0.576936340 0.426410110 0.634528000 0.727037480 0.428550860 0.627684420 0.424032450 0.421701950 0.562814930 0.322450150 0.351326350 0.557537720 0.368493620 0.546035240 0.289871030 0.521564390 0.199767820 0.317181860 0.508677900 0.368537540 0.201120960 0.559701800 0.164104460 0.141268890 0.595002100 0.285264090 0.594966480 0.584821300 0.315621810 0.617066960 0.501816570 0.449609310 0.630192920 0.716331010 0.317934310 0.682125820 0.768472050 0.444121600 0.403474740 0.474601830 0.415491110 0.353952330 0.458324490 0.583462800 0.476011110 0.551661270 0.375409930 0.582388370 0.371853570 0.440177960 0.593027230 0.387269250 0.633429710 0.597827760 0.259936440 0.314124990 0.211713910 0.496751550 0.397870190 0.231150500 0.576181280 0.363570810 0.264320280 0.541575180 0.169043930 0.270140190 0.372238630 0.356395970 0.307019840 0.376196390 0.263740470 0.248520610 0.378085500 0.245824390 0.118573050 0.460310490 0.190580380 0.129560880 0.436378740 0.302810970 0.167504030 0.414339110 0.217007390 0.182648760 0.582771130 0.120885280 0.112907220 0.582651410 0.311354500 0.385082640 0.557556570 0.283712450 0.367579560 0.596438980 0.434686340 0.481895140 0.420909070 0.426892900 0.460067760 0.455688370 0.277600960 0.351583170 0.371281160 0.457824990 0.422555640 0.386207430 0.537355720 0.322333080 0.474744550 0.572517060 0.369967720 0.488652160 0.627469030 0.502534380 0.567932930 0.334398610 0.483138160 0.575923290 0.438257450 0.632706250 0.641973970 0.546344140 0.670971420 0.621702740 0.460860240 0.607414180 0.627316500 0.293914620 0.540767610 0.573042860 0.547139790 0.521631260 0.544588430 0.445292810 0.526063430 0.632835360 0.463765710 0.586175420 0.827987290 0.443792190 0.588988420 0.783069220 0.546108140 0.554858160 0.753384010 0.457976370 0.638232720 0.753745650 0.280031970 0.682473230 0.803505670 0.488739900 0.639232840 0.418935000 0.325036770 0.666870060 0.403616430 0.476582350 0.521040310 0.290583330 0.384259700 0.554637350 0.365479590 0.271809780 0.520607030 0.417847720 0.552805750 0.540486630 0.299100110 0.558144760 0.599468420 0.435888270 0.648342260 0.619939090 0.358131280 0.646494650 0.622459900 0.270965800 0.269858980 0.607386340 0.222139850 0.355332650 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) 0.22331166 0.52535888 0.33938555 0.27528999 0.39518669 0.29051155 0.14508761 0.45414018 0.24062538 0.63699215 0.64043775 0.47316573 0.54344596 0.58368948 0.47875723 0.58692845 0.77758036 0.47315188 0.27729774 0.48839931 0.29757360 0.17662703 0.53386968 0.25839279 0.36879272 0.53748446 0.37353005 0.45715539 0.47298578 0.37335341 0.38310936 0.42053337 0.49784564 0.59739170 0.57693634 0.42641011 0.63452800 0.72703748 0.42855086 0.62768442 0.42403245 0.42170195 0.56281493 0.32245015 0.35132635 0.55753772 0.36849362 0.54603524 0.28987103 0.52156439 0.19976782 0.31718186 0.50867790 0.36853754 0.20112096 0.55970180 0.16410446 0.14126889 0.59500210 0.28526409 0.59496648 0.58482130 0.31562181 0.61706696 0.50181657 0.44960931 0.63019292 0.71633101 0.31793431 0.68212582 0.76847205 0.44412160 0.40347474 0.47460183 0.41549111 0.35395233 0.45832449 0.58346280 0.47601111 0.55166127 0.37540993 0.58238837 0.37185357 0.44017796 0.59302723 0.38726925 0.63342971 0.59782776 0.25993644 0.31412499 0.21171391 0.49675155 0.39787019 0.23115050 0.57618128 0.36357081 0.26432028 0.54157518 0.16904393 0.27014019 0.37223863 0.35639597 0.30701984 0.37619639 0.26374047 0.24852061 0.37808550 0.24582439 0.11857305 0.46031049 0.19058038 0.12956088 0.43637874 0.30281097 0.16750403 0.41433911 0.21700739 0.18264876 0.58277113 0.12088528 0.11290722 0.58265141 0.31135450 0.38508264 0.55755657 0.28371245 0.36757956 0.59643898 0.43468634 0.48189514 0.42090907 0.42689290 0.46006776 0.45568837 0.27760096 0.35158317 0.37128116 0.45782499 0.42255564 0.38620743 0.53735572 0.32233308 0.47474455 0.57251706 0.36996772 0.48865216 0.62746903 0.50253438 0.56793293 0.33439861 0.48313816 0.57592329 0.43825745 0.63270625 0.64197397 0.54634414 0.67097142 0.62170274 0.46086024 0.60741418 0.62731650 0.29391462 0.54076761 0.57304286 0.54713979 0.52163126 0.54458843 0.44529281 0.52606343 0.63283536 0.46376571 0.58617542 0.82798729 0.44379219 0.58898842 0.78306922 0.54610814 0.55485816 0.75338401 0.45797637 0.63823272 0.75374565 0.28003197 0.68247323 0.80350567 0.48873990 0.63923284 0.41893500 0.32503677 0.66687006 0.40361643 0.47658235 0.52104031 0.29058333 0.38425970 0.55463735 0.36547959 0.27180978 0.52060703 0.41784772 0.55280575 0.54048663 0.29910011 0.55814476 0.59946842 0.43588827 0.64834226 0.61993909 0.35813128 0.64649465 0.62245990 0.27096580 0.26985898 0.60738634 0.22213985 0.35533265 position of ions in cartesian coordinates (Angst): 6.69934980 10.50717760 5.09078325 8.25869970 7.90373380 4.35767325 4.35262830 9.08280360 3.60938070 19.10976450 12.80875500 7.09748595 16.30337880 11.67378960 7.18135845 17.60785350 15.55160720 7.09727820 8.31893220 9.76798620 4.46360400 5.29881090 10.67739360 3.87589185 11.06378160 10.74968920 5.60295075 13.71466170 9.45971560 5.60030115 11.49328080 8.41066740 7.46768460 17.92175100 11.53872680 6.39615165 19.03584000 14.54074960 6.42826290 18.83053260 8.48064900 6.32552925 16.88444790 6.44900300 5.26989525 16.72613160 7.36987240 8.19052860 8.69613090 10.43128780 2.99651730 9.51545580 10.17355800 5.52806310 6.03362880 11.19403600 2.46156690 4.23806670 11.90004200 4.27896135 17.84899440 11.69642600 4.73432715 18.51200880 10.03633140 6.74413965 18.90578760 14.32662020 4.76901465 20.46377460 15.36944100 6.66182400 12.10424220 9.49203660 6.23236665 10.61856990 9.16648980 8.75194200 14.28033330 11.03322540 5.63114895 17.47165110 7.43707140 6.60266940 17.79081690 7.74538500 9.50144565 17.93483280 5.19872880 4.71187485 6.35141730 9.93503100 5.96805285 6.93451500 11.52362560 5.45356215 7.92960840 10.83150360 2.53565895 8.10420570 7.44477260 5.34593955 9.21059520 7.52392780 3.95610705 7.45561830 7.56171000 3.68736585 3.55719150 9.20620980 2.85870570 3.88682640 8.72757480 4.54216455 5.02512090 8.28678220 3.25511085 5.47946280 11.65542260 1.81327920 3.38721660 11.65302820 4.67031750 11.55247920 11.15113140 4.25568675 11.02738680 11.92877960 6.52029510 14.45685420 8.41818140 6.40339350 13.80203280 9.11376740 4.16401440 10.54749510 7.42562320 6.86737485 12.67666920 7.72414860 8.06033580 9.66999240 9.49489100 8.58775590 11.09903160 9.77304320 9.41203545 15.07603140 11.35865860 5.01597915 14.49414480 11.51846580 6.57386175 18.98118750 12.83947940 8.19516210 20.12914260 12.43405480 6.91290360 18.22242540 12.54633000 4.40871930 16.22302830 11.46085720 8.20709685 15.64893780 10.89176860 6.67939215 15.78190290 12.65670720 6.95648565 17.58526260 16.55974580 6.65688285 17.66965260 15.66138440 8.19162210 16.64574480 15.06768020 6.86964555 19.14698160 15.07491300 4.20047955 20.47419690 16.07011340 7.33109850 19.17698520 8.37870000 4.87555155 20.00610180 8.07232860 7.14873525 15.63120930 5.81166660 5.76389550 16.63912050 7.30959180 4.07714670 15.61821090 8.35695440 8.29208625 16.21459890 5.98200220 8.37217140 17.98405260 8.71776540 9.72513390 18.59817270 7.16262560 9.69741975 18.67379700 5.41931600 4.04788470 18.22159020 4.44279700 5.32998975 -------------------------------------------------------------------------------------------------------- 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 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1452694E+04 (-0.4427368E+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 = 15606.16828501 -Hartree energ DENC = -21119.38239810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.00067641 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03451940 eigenvalues EBANDS = -1104.90797099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.69402511 eV energy without entropy = 1452.72854451 energy(sigma->0) = 1452.70553158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216050E+04 (-0.1142610E+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 = 15606.16828501 -Hartree energ DENC = -21119.38239810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.00067641 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03943412 eigenvalues EBANDS = -2321.03230769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 236.64364193 eV energy without entropy = 236.60420781 energy(sigma->0) = 236.63049723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5967916E+03 (-0.5928404E+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 = 15606.16828501 -Hartree energ DENC = -21119.38239810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.00067641 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01813056 eigenvalues EBANDS = -2917.80257045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.14792439 eV energy without entropy = -360.16605495 energy(sigma->0) = -360.15396791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7133682E+02 (-0.7103582E+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 = 15606.16828501 -Hartree energ DENC = -21119.38239810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.00067641 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03217477 eigenvalues EBANDS = -2989.15343501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.48474474 eV energy without entropy = -431.51691950 energy(sigma->0) = -431.49546966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1570060E+01 (-0.1567287E+01) number of electron 183.9999896 magnetization augmentation part 8.2675693 magnetization Broyden mixing: rms(total) = 0.42654E+01 rms(broyden)= 0.42630E+01 rms(prec ) = 0.44242E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21119.38239810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.00067641 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03272291 eigenvalues EBANDS = -2990.72404299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.05480458 eV energy without entropy = -433.08752749 energy(sigma->0) = -433.06571222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4555533E+02 (-0.1470764E+02) number of electron 183.9999919 magnetization augmentation part 6.3739903 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21546.01162766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.07386177 PAW double counting = 10159.10571795 -10013.61335863 entropy T*S EENTRO = 0.04572316 eigenvalues EBANDS = -2538.50977764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.49947045 eV energy without entropy = -387.54519361 energy(sigma->0) = -387.51471150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3454171E+01 (-0.1287655E+01) number of electron 183.9999922 magnetization augmentation part 6.0884196 magnetization Broyden mixing: rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01 rms(prec ) = 0.10681E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 1.2905 1.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21688.88937571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.16591452 PAW double counting = 15103.37246284 -14958.60262717 entropy T*S EENTRO = 0.04338915 eigenvalues EBANDS = -2399.54505342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04529918 eV energy without entropy = -384.08868833 energy(sigma->0) = -384.05976223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1401732E+01 (-0.3298335E+00) number of electron 183.9999919 magnetization augmentation part 6.1861598 magnetization Broyden mixing: rms(total) = 0.43869E+00 rms(broyden)= 0.43860E+00 rms(prec ) = 0.45770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 2.2147 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21763.76450035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.12006944 PAW double counting = 17373.73015053 -17229.18085055 entropy T*S EENTRO = 0.03697150 eigenvalues EBANDS = -2326.99539863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.64356746 eV energy without entropy = -382.68053896 energy(sigma->0) = -382.65589130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5430230E+00 (-0.1089580E+00) number of electron 183.9999920 magnetization augmentation part 6.1550174 magnetization Broyden mixing: rms(total) = 0.13354E+00 rms(broyden)= 0.13339E+00 rms(prec ) = 0.15322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 2.2775 1.1497 0.9425 0.9425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21842.68910051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04613438 PAW double counting = 19009.61303701 -18865.35987221 entropy T*S EENTRO = 0.03034665 eigenvalues EBANDS = -2251.15108043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10054450 eV energy without entropy = -382.13089115 energy(sigma->0) = -382.11066005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9297575E-01 (-0.2341539E-01) number of electron 183.9999920 magnetization augmentation part 6.1481413 magnetization Broyden mixing: rms(total) = 0.86077E-01 rms(broyden)= 0.85883E-01 rms(prec ) = 0.10309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 2.2573 1.3346 1.0061 1.0061 0.6141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21864.33237522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65476384 PAW double counting = 19133.09566240 -18988.82167285 entropy T*S EENTRO = 0.05582616 eigenvalues EBANDS = -2230.06976369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.00756876 eV energy without entropy = -382.06339492 energy(sigma->0) = -382.02617748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2837342E-01 (-0.4297889E-02) number of electron 183.9999921 magnetization augmentation part 6.1418891 magnetization Broyden mixing: rms(total) = 0.66911E-01 rms(broyden)= 0.66777E-01 rms(prec ) = 0.83163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 2.2146 1.4705 1.1536 1.1536 0.9331 0.4922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21877.91492551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93613509 PAW double counting = 19144.50951083 -19000.19481034 entropy T*S EENTRO = 0.04947954 eigenvalues EBANDS = -2216.77457557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.97919534 eV energy without entropy = -382.02867489 energy(sigma->0) = -381.99568852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1741752E-01 (-0.3819582E-02) number of electron 183.9999920 magnetization augmentation part 6.1431399 magnetization Broyden mixing: rms(total) = 0.60636E-01 rms(broyden)= 0.60473E-01 rms(prec ) = 0.73914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 2.2684 2.2684 1.1607 1.1607 0.9180 0.9180 0.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21892.97424975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17340443 PAW double counting = 19132.91107450 -18988.55073200 entropy T*S EENTRO = 0.05513655 eigenvalues EBANDS = -2201.98640217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96177782 eV energy without entropy = -382.01691437 energy(sigma->0) = -381.98015667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1935950E-01 (-0.2832787E-02) number of electron 183.9999921 magnetization augmentation part 6.1400291 magnetization Broyden mixing: rms(total) = 0.28712E-01 rms(broyden)= 0.28571E-01 rms(prec ) = 0.39423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 2.4267 2.4267 1.1781 1.1781 1.0519 0.8192 0.8192 0.3971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21913.48011653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51535511 PAW double counting = 19118.86865260 -18974.46076883 entropy T*S EENTRO = 0.05063367 eigenvalues EBANDS = -2181.84616494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94241832 eV energy without entropy = -381.99305199 energy(sigma->0) = -381.95929621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2452056E-02 (-0.1436255E-02) number of electron 183.9999920 magnetization augmentation part 6.1392870 magnetization Broyden mixing: rms(total) = 0.40114E-01 rms(broyden)= 0.40040E-01 rms(prec ) = 0.47314E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 2.7207 2.7207 1.0131 1.0131 1.0799 1.0799 0.7291 0.7291 0.3820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21923.57434077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64188388 PAW double counting = 19103.95079974 -18959.52909155 entropy T*S EENTRO = 0.05433406 eigenvalues EBANDS = -2171.89844633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94487038 eV energy without entropy = -381.99920443 energy(sigma->0) = -381.96298173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5773707E-04 (-0.8447483E-03) number of electron 183.9999921 magnetization augmentation part 6.1370400 magnetization Broyden mixing: rms(total) = 0.25949E-01 rms(broyden)= 0.25826E-01 rms(prec ) = 0.32187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2131 2.7389 2.7389 1.1041 1.1041 1.0331 1.0331 0.8398 0.8398 0.3870 0.3125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21932.72624449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74878714 PAW double counting = 19083.22740252 -18938.78784149 entropy T*S EENTRO = 0.05188658 eigenvalues EBANDS = -2162.86879350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94481264 eV energy without entropy = -381.99669922 energy(sigma->0) = -381.96210817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5015574E-02 (-0.6508209E-03) number of electron 183.9999921 magnetization augmentation part 6.1359654 magnetization Broyden mixing: rms(total) = 0.19330E-01 rms(broyden)= 0.19241E-01 rms(prec ) = 0.24525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 3.3795 2.4880 1.3593 1.3593 0.9304 0.9304 1.0366 1.0366 0.5972 0.3717 0.3132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21937.08949344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79114143 PAW double counting = 19081.78784378 -18937.34790523 entropy T*S EENTRO = 0.05087748 eigenvalues EBANDS = -2158.55228284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.94982821 eV energy without entropy = -382.00070569 energy(sigma->0) = -381.96678737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8821034E-02 (-0.2812686E-03) number of electron 183.9999921 magnetization augmentation part 6.1352877 magnetization Broyden mixing: rms(total) = 0.19091E-01 rms(broyden)= 0.19082E-01 rms(prec ) = 0.22670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 3.9417 2.3811 2.0496 1.0512 1.0512 1.1237 1.1237 0.9078 0.6842 0.6842 0.3782 0.3274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21945.84016470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86760469 PAW double counting = 19075.05850133 -18930.61307273 entropy T*S EENTRO = 0.05066265 eigenvalues EBANDS = -2149.89217110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95864925 eV energy without entropy = -382.00931190 energy(sigma->0) = -381.97553680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7950920E-02 (-0.2743156E-03) number of electron 183.9999921 magnetization augmentation part 6.1357957 magnetization Broyden mixing: rms(total) = 0.90956E-02 rms(broyden)= 0.90555E-02 rms(prec ) = 0.11151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 4.8244 2.4600 2.1383 0.9419 0.9419 1.1283 1.1283 1.0820 1.0820 0.7772 0.5852 0.3787 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21952.11400969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90382953 PAW double counting = 19070.04872323 -18925.60042671 entropy T*S EENTRO = 0.05178251 eigenvalues EBANDS = -2143.66648964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.96660017 eV energy without entropy = -382.01838268 energy(sigma->0) = -381.98386100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6528636E-02 (-0.1214011E-03) number of electron 183.9999921 magnetization augmentation part 6.1360568 magnetization Broyden mixing: rms(total) = 0.54747E-02 rms(broyden)= 0.54627E-02 rms(prec ) = 0.69077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 5.2912 2.4057 2.4057 1.2521 1.2521 0.9426 0.9426 1.0223 1.0223 0.8656 0.8656 0.5542 0.3782 0.3234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21955.74466258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91268847 PAW double counting = 19064.42758689 -18919.97622574 entropy T*S EENTRO = 0.05162975 eigenvalues EBANDS = -2140.05413621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.97312880 eV energy without entropy = -382.02475856 energy(sigma->0) = -381.99033872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5843287E-02 (-0.4429401E-04) number of electron 183.9999921 magnetization augmentation part 6.1357273 magnetization Broyden mixing: rms(total) = 0.43295E-02 rms(broyden)= 0.43271E-02 rms(prec ) = 0.53275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 6.0475 2.9101 2.4077 1.5986 1.3185 1.3185 1.0477 1.0477 0.9061 0.9061 0.7886 0.7886 0.5659 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21957.42608435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91595196 PAW double counting = 19068.16699444 -18923.71687560 entropy T*S EENTRO = 0.05166685 eigenvalues EBANDS = -2138.38061600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.97897209 eV energy without entropy = -382.03063894 energy(sigma->0) = -381.99619438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7640252E-02 (-0.5271007E-04) number of electron 183.9999921 magnetization augmentation part 6.1355971 magnetization Broyden mixing: rms(total) = 0.22923E-02 rms(broyden)= 0.22796E-02 rms(prec ) = 0.28819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 6.8886 3.1810 2.2869 2.0604 1.2076 1.2076 0.9328 0.9328 1.0674 1.0674 0.8835 0.8835 0.7651 0.5694 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.01718368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90610457 PAW double counting = 19073.99691967 -18929.54742018 entropy T*S EENTRO = 0.05170836 eigenvalues EBANDS = -2136.78673169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.98661234 eV energy without entropy = -382.03832070 energy(sigma->0) = -382.00384846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2543936E-02 (-0.1360164E-04) number of electron 183.9999921 magnetization augmentation part 6.1356636 magnetization Broyden mixing: rms(total) = 0.20022E-02 rms(broyden)= 0.19990E-02 rms(prec ) = 0.23937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 7.0831 3.3471 2.2815 1.9970 1.3139 1.3139 1.1338 1.1338 0.9004 0.9004 0.9395 0.9395 0.7635 0.7635 0.5617 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.46825897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90215856 PAW double counting = 19074.56964584 -18930.11935896 entropy T*S EENTRO = 0.05161624 eigenvalues EBANDS = -2136.33494960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.98915628 eV energy without entropy = -382.04077252 energy(sigma->0) = -382.00636169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1975786E-02 (-0.7333016E-05) number of electron 183.9999921 magnetization augmentation part 6.1356973 magnetization Broyden mixing: rms(total) = 0.11377E-02 rms(broyden)= 0.11370E-02 rms(prec ) = 0.14219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5825 7.4956 3.7113 2.1453 2.1453 1.9320 0.9254 0.9254 1.1546 1.1546 1.1222 0.9581 0.9581 0.9081 0.9081 0.7744 0.5657 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.58503311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89807112 PAW double counting = 19075.70926109 -18931.25879588 entropy T*S EENTRO = 0.05163282 eigenvalues EBANDS = -2136.21625871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99113207 eV energy without entropy = -382.04276488 energy(sigma->0) = -382.00834300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1374790E-02 (-0.5875292E-05) number of electron 183.9999921 magnetization augmentation part 6.1356276 magnetization Broyden mixing: rms(total) = 0.67322E-03 rms(broyden)= 0.67147E-03 rms(prec ) = 0.84834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6587 7.8031 4.4875 2.4631 2.4631 1.8083 1.2439 1.2439 0.9234 0.9234 0.9863 0.9863 1.1303 1.1303 1.0455 0.8047 0.8047 0.5656 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.71826876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89603753 PAW double counting = 19076.30964325 -18931.85919089 entropy T*S EENTRO = 0.05160404 eigenvalues EBANDS = -2136.08232264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99250686 eV energy without entropy = -382.04411090 energy(sigma->0) = -382.00970820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8698936E-03 (-0.4036793E-05) number of electron 183.9999921 magnetization augmentation part 6.1355640 magnetization Broyden mixing: rms(total) = 0.52586E-03 rms(broyden)= 0.52465E-03 rms(prec ) = 0.62249E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6634 7.9914 4.7829 2.5509 2.5509 1.5395 1.5395 1.2478 1.2478 1.2133 0.9258 0.9258 1.0494 1.0494 0.9197 0.9197 0.7738 0.7738 0.5654 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.78647552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89453416 PAW double counting = 19076.10193798 -18931.65170630 entropy T*S EENTRO = 0.05163236 eigenvalues EBANDS = -2136.01329004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99337675 eV energy without entropy = -382.04500911 energy(sigma->0) = -382.01058754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2158203E-03 (-0.3888730E-06) number of electron 183.9999921 magnetization augmentation part 6.1355508 magnetization Broyden mixing: rms(total) = 0.34190E-03 rms(broyden)= 0.34184E-03 rms(prec ) = 0.41788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7257 8.2828 5.2448 2.6916 2.6916 1.8933 1.8933 1.3378 1.3378 0.9245 0.9245 1.0789 1.0789 0.9830 0.9830 1.0789 0.9431 0.8023 0.8023 0.5654 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.82955610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89468421 PAW double counting = 19075.74287490 -18931.29262098 entropy T*S EENTRO = 0.05162441 eigenvalues EBANDS = -2135.97058963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99359257 eV energy without entropy = -382.04521698 energy(sigma->0) = -382.01080071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2224699E-03 (-0.7897258E-06) number of electron 183.9999921 magnetization augmentation part 6.1355771 magnetization Broyden mixing: rms(total) = 0.20762E-03 rms(broyden)= 0.20694E-03 rms(prec ) = 0.25746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7235 8.5118 5.5368 3.0221 2.4762 1.9348 1.9348 1.3224 1.3224 0.9241 0.9241 1.1208 1.0725 1.0725 1.0142 1.0142 0.9262 0.9262 0.7973 0.7973 0.5654 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.85664303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89434400 PAW double counting = 19075.11801831 -18930.66771282 entropy T*S EENTRO = 0.05162181 eigenvalues EBANDS = -2135.94343392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99381504 eV energy without entropy = -382.04543685 energy(sigma->0) = -382.01102231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5242196E-04 (-0.2105970E-06) number of electron 183.9999921 magnetization augmentation part 6.1355697 magnetization Broyden mixing: rms(total) = 0.15019E-03 rms(broyden)= 0.14967E-03 rms(prec ) = 0.18379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7023 8.4836 5.5819 3.0990 2.4778 2.0424 2.0424 1.2625 1.2625 0.9238 0.9238 1.1857 1.1857 0.9636 0.9636 1.0432 1.0432 0.9209 0.9209 0.7790 0.7790 0.5654 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.87105019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89458251 PAW double counting = 19075.14006611 -18930.68979123 entropy T*S EENTRO = 0.05160643 eigenvalues EBANDS = -2135.92927169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99386746 eV energy without entropy = -382.04547389 energy(sigma->0) = -382.01106960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4311464E-04 (-0.1346799E-06) number of electron 183.9999921 magnetization augmentation part 6.1355616 magnetization Broyden mixing: rms(total) = 0.11499E-03 rms(broyden)= 0.11494E-03 rms(prec ) = 0.13982E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7797 8.6564 6.2131 3.7792 2.5927 2.2874 1.9553 1.4222 1.4222 1.3202 1.3202 0.9247 0.9247 1.1459 1.1459 1.0063 1.0063 0.9622 0.9622 0.7940 0.7940 0.8109 0.5655 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.88048157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89476540 PAW double counting = 19075.13587009 -18930.68561337 entropy T*S EENTRO = 0.05160904 eigenvalues EBANDS = -2135.92005078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99391058 eV energy without entropy = -382.04551962 energy(sigma->0) = -382.01111359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4461582E-04 (-0.2033893E-06) number of electron 183.9999921 magnetization augmentation part 6.1355563 magnetization Broyden mixing: rms(total) = 0.13988E-03 rms(broyden)= 0.13983E-03 rms(prec ) = 0.14890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7768 8.6675 6.4454 3.9117 2.6256 2.6256 1.8635 1.8635 1.1374 1.1374 1.2803 1.2803 0.9248 0.9248 1.1541 1.0300 1.0300 0.9618 0.9618 0.8775 0.8775 0.7857 0.7857 0.5655 0.3784 0.3231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.89107072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89478610 PAW double counting = 19075.13405955 -18930.68380128 entropy T*S EENTRO = 0.05161159 eigenvalues EBANDS = -2135.90953104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99395519 eV energy without entropy = -382.04556678 energy(sigma->0) = -382.01115905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7508501E-05 (-0.5061077E-07) number of electron 183.9999921 magnetization augmentation part 6.1355563 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15606.16828501 -Hartree energ DENC = -21959.89234426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89477495 PAW double counting = 19075.23958980 -18930.78933896 entropy T*S EENTRO = 0.05161204 eigenvalues EBANDS = -2135.90824689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.99396270 eV energy without entropy = -382.04557475 energy(sigma->0) = -382.01116672 -------------------------------------------------------------------------------------------------------- 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 -57.5590 2 -57.3974 3 -57.9450 4 -57.6409 5 -57.6344 6 -58.0556 7 -93.0410 8 -93.5003 9 -93.0530 10 -92.7348 11 -92.7145 12 -93.2623 13 -93.6027 14 -93.1081 15 -92.7692 16 -92.7234 17 -79.3451 18 -79.6888 19 -80.4101 20 -80.2253 21 -79.6675 22 -79.8370 23 -80.5296 24 -80.3101 25 -71.9651 26 -72.0933 27 -72.5148 28 -71.8693 29 -72.0836 30 -72.2254 31 -41.6741 32 -41.5826 33 -43.3946 34 -41.1905 35 -41.1486 36 -41.2545 37 -41.7433 38 -41.7776 39 -41.7113 40 -44.7404 41 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-.960E-04 0.696E-04 0.292E+02 0.902E+00 -.337E+02 -.315E+02 0.116E+01 0.340E+02 0.234E+01 -.202E+01 -.202E+00 0.106E-03 -.642E-04 -.216E-04 0.152E+02 0.608E+02 -.263E+02 -.163E+02 -.636E+02 0.267E+02 0.109E+01 0.287E+01 -.408E+00 0.808E-04 0.278E-04 -.920E-04 -.316E+02 -.573E+02 -.570E+02 0.329E+02 0.642E+02 0.586E+02 -.129E+01 -.688E+01 -.167E+01 0.852E-05 -.348E-04 -.515E-04 -.785E+02 0.585E+02 -.458E+02 0.843E+02 -.627E+02 0.473E+02 -.570E+01 0.419E+01 -.148E+01 -.120E-04 0.578E-05 -.824E-04 -.720E+02 0.128E+02 0.655E+02 0.772E+02 -.112E+02 -.703E+02 -.514E+01 -.152E+01 0.477E+01 -.169E-03 -.532E-05 0.191E-03 -.367E+02 0.845E+02 -.325E+02 0.387E+02 -.899E+02 0.368E+02 -.195E+01 0.538E+01 -.430E+01 -.716E-04 0.235E-03 -.113E-03 ----------------------------------------------------------------------------------------------- 0.401E+02 -.574E+02 -.294E+02 -.192E-12 -.568E-13 -.391E-12 -.401E+02 0.574E+02 0.294E+02 0.244E-02 -.460E-02 -.195E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.69935 10.50718 5.09078 0.012080 0.001681 -0.010376 8.25870 7.90373 4.35767 0.009880 0.008491 0.007469 4.35263 9.08280 3.60938 0.002436 -0.001490 -0.002476 19.10976 12.80875 7.09749 0.109859 0.079208 0.049777 16.30338 11.67379 7.18136 -1.097757 0.502182 -1.191950 17.60785 15.55161 7.09728 0.002330 -0.028148 0.014509 8.31893 9.76799 4.46360 -0.051328 -0.013230 -0.025610 5.29881 10.67739 3.87589 -0.008842 -0.004753 -0.002564 11.06378 10.74969 5.60295 -0.120046 0.019569 0.027241 13.71466 9.45972 5.60030 -0.616178 -1.566064 -0.243982 11.49328 8.41067 7.46768 -0.115869 -0.049936 0.243467 17.92175 11.53873 6.39615 1.361577 -0.065414 -0.387065 19.03584 14.54075 6.42826 0.029525 0.026806 -0.054033 18.83053 8.48065 6.32553 -0.000402 -0.125872 0.057960 16.88445 6.44900 5.26990 0.048042 0.069500 0.070893 16.72613 7.36987 8.19053 0.260477 0.003718 0.290248 8.69613 10.43129 2.99652 0.013301 -0.023950 0.009034 9.51546 10.17356 5.52806 0.099202 0.046673 0.022959 6.03363 11.19404 2.46157 0.016969 0.005010 0.020538 4.23807 11.90004 4.27896 0.020355 -0.007462 -0.004570 17.84899 11.69643 4.73433 -0.198763 0.034474 0.390421 18.51201 10.03633 6.74414 -0.083380 0.205724 -0.032546 18.90579 14.32662 4.76901 0.007515 -0.020128 0.028782 20.46377 15.36944 6.66182 -0.016449 -0.001192 -0.004204 12.10424 9.49204 6.23237 -0.222832 0.012654 -0.016803 10.61857 9.16649 8.75194 0.047350 -0.069216 -0.088285 14.28033 11.03323 5.63115 0.836456 2.795773 0.287821 17.47165 7.43707 6.60267 -0.014070 -0.032151 -0.174780 17.79082 7.74539 9.50145 -0.226718 -0.022035 -0.175773 17.93483 5.19873 4.71187 0.032453 -0.037198 -0.032777 6.35142 9.93503 5.96805 -0.001216 -0.002175 -0.001101 6.93451 11.52363 5.45356 0.002897 0.005814 -0.002218 7.92961 10.83150 2.53566 -0.017005 0.008627 -0.015109 8.10421 7.44477 5.34594 -0.000009 -0.003232 -0.006119 9.21060 7.52393 3.95611 -0.003379 -0.007319 0.003867 7.45562 7.56171 3.68737 -0.004099 0.000930 -0.001435 3.55719 9.20621 2.85871 -0.004503 0.003859 -0.004545 3.88683 8.72757 4.54216 -0.001590 0.002999 -0.000128 5.02512 8.28678 3.25511 -0.004462 0.000406 0.000863 5.47946 11.65542 1.81328 -0.019194 0.014417 -0.016167 3.38722 11.65303 4.67032 -0.020963 -0.013055 0.013094 11.55248 11.15113 4.25569 -0.009921 -0.006878 -0.010865 11.02739 11.92878 6.52030 0.015336 -0.028380 -0.020172 14.45685 8.41818 6.40339 -0.078285 0.238850 -0.159651 13.80203 9.11377 4.16401 -0.043389 -0.226780 -0.242499 10.54750 7.42562 6.86737 0.010871 0.005924 -0.010659 12.67667 7.72415 8.06034 -0.003707 0.007076 -0.025570 9.66999 9.49489 8.58776 -0.003454 0.006276 -0.003511 11.09903 9.77304 9.41204 -0.001302 0.014341 0.008108 15.07603 11.35866 5.01598 -1.218891 -0.546489 0.357408 14.49414 11.51847 6.57386 -1.724421 -0.754538 -2.126306 18.98119 12.83948 8.19516 0.008955 -0.009594 -0.067898 20.12914 12.43405 6.91290 0.114984 0.016850 -0.014058 18.22243 12.54633 4.40872 -0.061347 -0.066097 0.057536 16.22303 11.46086 8.20710 0.270121 -0.119438 1.812540 15.64894 10.89177 6.67939 1.951666 0.309453 0.986749 15.78190 12.65671 6.95649 0.666984 -0.634732 0.331175 17.58526 16.55975 6.65688 0.000722 0.011531 -0.009798 17.66965 15.66138 8.19162 -0.002109 0.002942 -0.004129 16.64574 15.06768 6.86965 0.002993 0.014062 0.003113 19.14698 15.07491 4.20048 0.002490 0.002679 -0.005375 20.47420 16.07011 7.33110 0.002176 0.010036 0.004004 19.17699 8.37870 4.87555 -0.001775 0.007349 -0.016709 20.00610 8.07233 7.14874 -0.000152 0.018635 -0.011014 15.63121 5.81167 5.76390 -0.005574 -0.005932 -0.000648 16.63912 7.30959 4.07715 -0.002465 -0.006112 0.013932 15.61821 8.35695 8.29209 -0.009864 0.034547 0.086984 16.21460 5.98200 8.37217 -0.023480 -0.020223 -0.008070 17.98405 8.71777 9.72513 0.022580 0.003913 0.004389 18.59817 7.16263 9.69742 0.085794 -0.036635 0.026996 18.67380 5.41932 4.04788 -0.018893 -0.000256 0.008039 18.22159 4.44280 5.32999 -0.010293 0.003128 -0.008367 ----------------------------------------------------------------------------------- total drift: 0.000546 -0.012312 -0.006236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.9939627002 eV energy without entropy= -382.0455747452 energy(sigma->0) = -382.01116672 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.182 5 0.682 1.536 0.018 2.235 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 0.684 1.018 0.261 1.963 11 0.679 0.982 0.236 1.897 12 0.667 0.972 0.342 1.982 13 0.672 0.958 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 2.941 0.010 4.194 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 2.202 0.006 3.182 26 0.963 2.235 0.014 3.212 27 0.979 2.209 0.014 3.201 28 0.974 2.196 0.006 3.176 29 0.961 2.238 0.014 3.214 30 0.964 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 0.150 45 0.153 0.001 0.000 0.154 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 0.151 0.003 0.000 0.154 51 0.146 0.004 0.000 0.150 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 0.171 0.003 0.000 0.174 56 0.154 0.003 0.000 0.157 57 0.156 0.002 0.000 0.158 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 3.06 91.99 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): 678.673 User time (sec): 608.973 System time (sec): 69.700 Elapsed time (sec): 681.539 Maximum memory used (kb): 1292852. Average memory used (kb): N/A Minor page faults: 373143 Major page faults: 0 Voluntary context switches: 11938