vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:17:48 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 0.340- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.275 0.395 0.291- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.145 0.454 0.241- 37 1.10 39 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 1.87 5 0.545 0.584 0.480- 55 1.04 56 1.14 57 1.14 12 1.78 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 0.259- 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 1.47 44 1.51 27 1.67 25 1.72 11 0.383 0.421 0.498- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.598 0.577 0.427- 22 1.65 21 1.68 5 1.78 4 1.87 13 0.634 0.727 0.428- 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 1.72 28 1.76 16 0.557 0.369 0.546- 67 1.49 68 1.49 29 1.73 28 1.75 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 0.99 12 1.68 22 0.617 0.502 0.449- 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 0.404 0.475 0.416- 10 1.72 9 1.75 11 1.75 26 0.354 0.458 0.584- 49 1.02 48 1.02 11 1.73 27 0.474 0.552 0.373- 50 1.07 51 1.09 10 1.67 28 0.582 0.372 0.440- 14 1.74 16 1.75 15 1.76 29 0.593 0.387 0.633- 70 1.02 69 1.02 16 1.73 30 0.598 0.260 0.314- 72 1.02 71 1.02 15 1.72 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 0.357- 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 0.312- 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 1.47 46 0.352 0.371 0.458- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.322 0.475 0.573- 26 1.02 49 0.370 0.489 0.628- 26 1.02 50 0.502 0.568 0.335- 27 1.07 51 0.482 0.576 0.437- 27 1.09 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 0.99 55 0.541 0.573 0.548- 5 1.04 56 0.523 0.544 0.447- 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 0.476- 14 1.49 65 0.521 0.291 0.384- 15 1.49 66 0.555 0.366 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 1.02 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) 0.223401700 0.525348480 0.339539100 0.275385330 0.395173780 0.290664480 0.145180080 0.454121620 0.240777200 0.636968380 0.640462820 0.472953760 0.544631490 0.584243550 0.480223170 0.586834210 0.777606750 0.472992510 0.277398010 0.488387730 0.297739980 0.176723450 0.533851170 0.258537900 0.368905630 0.537437750 0.373663730 0.456812900 0.472545720 0.372958090 0.383202680 0.420537240 0.497994310 0.597507930 0.577080950 0.426604740 0.634449390 0.727034970 0.428422870 0.627586420 0.424032670 0.421534440 0.562736270 0.322409640 0.351170600 0.557409560 0.368502490 0.545799550 0.289958700 0.521528420 0.199914770 0.317279110 0.508685730 0.368693600 0.201217050 0.559703430 0.164264040 0.141364060 0.594966540 0.285428460 0.594774990 0.584811330 0.315528790 0.616960410 0.501864480 0.449421510 0.630104080 0.716328820 0.317755970 0.682017580 0.768497700 0.443960240 0.403546630 0.474567050 0.415754750 0.354052280 0.458302700 0.583600790 0.474470230 0.551727660 0.373291620 0.582306860 0.371886120 0.440102550 0.592957670 0.387283980 0.633262360 0.597727980 0.259955720 0.313964020 0.211811410 0.496733500 0.398016160 0.231250520 0.576164230 0.363719030 0.264417800 0.541557780 0.169191320 0.270236790 0.372216340 0.356542990 0.307115050 0.376171330 0.263904400 0.248616950 0.378068450 0.245986300 0.118668010 0.460297410 0.190733140 0.129655500 0.436362870 0.302970240 0.167599420 0.414319850 0.217163970 0.182741840 0.582755450 0.121043810 0.113003120 0.582627070 0.311516020 0.385164240 0.557542820 0.283886670 0.367676870 0.596413450 0.434834120 0.481969380 0.421043400 0.426943530 0.460184640 0.455570560 0.277693560 0.351678660 0.371259520 0.457999390 0.422657950 0.386181850 0.537505290 0.322426740 0.474723050 0.572676340 0.370055820 0.488633760 0.627625180 0.502355450 0.567866190 0.334603670 0.481809600 0.576166510 0.436732080 0.632601670 0.641977580 0.546143690 0.670911790 0.621754730 0.460699340 0.607311670 0.627345510 0.293764860 0.540853810 0.573149070 0.547789910 0.523394920 0.544113610 0.446642670 0.526162180 0.632755400 0.463785040 0.586077700 0.828007890 0.443631050 0.588891350 0.783086210 0.545954830 0.554760090 0.753406790 0.457825000 0.638137740 0.753767000 0.279866310 0.682376490 0.803526620 0.488582060 0.639136190 0.418954030 0.324876170 0.666776510 0.403638470 0.476437340 0.520950070 0.290603560 0.384100830 0.554540080 0.365504770 0.271663070 0.520553910 0.417847070 0.552784400 0.540392030 0.299107110 0.558009130 0.599371740 0.435921260 0.648206250 0.619871410 0.358129470 0.646377450 0.622358250 0.270984300 0.269702120 0.607281460 0.222160130 0.355159470 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) 0.22340170 0.52534848 0.33953910 0.27538533 0.39517378 0.29066448 0.14518008 0.45412162 0.24077720 0.63696838 0.64046282 0.47295376 0.54463149 0.58424355 0.48022317 0.58683421 0.77760675 0.47299251 0.27739801 0.48838773 0.29773998 0.17672345 0.53385117 0.25853790 0.36890563 0.53743775 0.37366373 0.45681290 0.47254572 0.37295809 0.38320268 0.42053724 0.49799431 0.59750793 0.57708095 0.42660474 0.63444939 0.72703497 0.42842287 0.62758642 0.42403267 0.42153444 0.56273627 0.32240964 0.35117060 0.55740956 0.36850249 0.54579955 0.28995870 0.52152842 0.19991477 0.31727911 0.50868573 0.36869360 0.20121705 0.55970343 0.16426404 0.14136406 0.59496654 0.28542846 0.59477499 0.58481133 0.31552879 0.61696041 0.50186448 0.44942151 0.63010408 0.71632882 0.31775597 0.68201758 0.76849770 0.44396024 0.40354663 0.47456705 0.41575475 0.35405228 0.45830270 0.58360079 0.47447023 0.55172766 0.37329162 0.58230686 0.37188612 0.44010255 0.59295767 0.38728398 0.63326236 0.59772798 0.25995572 0.31396402 0.21181141 0.49673350 0.39801616 0.23125052 0.57616423 0.36371903 0.26441780 0.54155778 0.16919132 0.27023679 0.37221634 0.35654299 0.30711505 0.37617133 0.26390440 0.24861695 0.37806845 0.24598630 0.11866801 0.46029741 0.19073314 0.12965550 0.43636287 0.30297024 0.16759942 0.41431985 0.21716397 0.18274184 0.58275545 0.12104381 0.11300312 0.58262707 0.31151602 0.38516424 0.55754282 0.28388667 0.36767687 0.59641345 0.43483412 0.48196938 0.42104340 0.42694353 0.46018464 0.45557056 0.27769356 0.35167866 0.37125952 0.45799939 0.42265795 0.38618185 0.53750529 0.32242674 0.47472305 0.57267634 0.37005582 0.48863376 0.62762518 0.50235545 0.56786619 0.33460367 0.48180960 0.57616651 0.43673208 0.63260167 0.64197758 0.54614369 0.67091179 0.62175473 0.46069934 0.60731167 0.62734551 0.29376486 0.54085381 0.57314907 0.54778991 0.52339492 0.54411361 0.44664267 0.52616218 0.63275540 0.46378504 0.58607770 0.82800789 0.44363105 0.58889135 0.78308621 0.54595483 0.55476009 0.75340679 0.45782500 0.63813774 0.75376700 0.27986631 0.68237649 0.80352662 0.48858206 0.63913619 0.41895403 0.32487617 0.66677651 0.40363847 0.47643734 0.52095007 0.29060356 0.38410083 0.55454008 0.36550477 0.27166307 0.52055391 0.41784707 0.55278440 0.54039203 0.29910711 0.55800913 0.59937174 0.43592126 0.64820625 0.61987141 0.35812947 0.64637745 0.62235825 0.27098430 0.26970212 0.60728146 0.22216013 0.35515947 position of ions in cartesian coordinates (Angst): 6.70205100 10.50696960 5.09308650 8.26155990 7.90347560 4.35996720 4.35540240 9.08243240 3.61165800 19.10905140 12.80925640 7.09430640 16.33894470 11.68487100 7.20334755 17.60502630 15.55213500 7.09488765 8.32194030 9.76775460 4.46609970 5.30170350 10.67702340 3.87806850 11.06716890 10.74875500 5.60495595 13.70438700 9.45091440 5.59437135 11.49608040 8.41074480 7.46991465 17.92523790 11.54161900 6.39907110 19.03348170 14.54069940 6.42634305 18.82759260 8.48065340 6.32301660 16.88208810 6.44819280 5.26755900 16.72228680 7.37004980 8.18699325 8.69876100 10.43056840 2.99872155 9.51837330 10.17371460 5.53040400 6.03651150 11.19406860 2.46396060 4.24092180 11.89933080 4.28142690 17.84324970 11.69622660 4.73293185 18.50881230 10.03728960 6.74132265 18.90312240 14.32657640 4.76633955 20.46052740 15.36995400 6.65940360 12.10639890 9.49134100 6.23632125 10.62156840 9.16605400 8.75401185 14.23410690 11.03455320 5.59937430 17.46920580 7.43772240 6.60153825 17.78873010 7.74567960 9.49893540 17.93183940 5.19911440 4.70946030 6.35434230 9.93467000 5.97024240 6.93751560 11.52328460 5.45578545 7.93253400 10.83115560 2.53786980 8.10710370 7.44432680 5.34814485 9.21345150 7.52342660 3.95856600 7.45850850 7.56136900 3.68979450 3.56004030 9.20594820 2.86099710 3.88966500 8.72725740 4.54455360 5.02798260 8.28639700 3.25745955 5.48225520 11.65510900 1.81565715 3.39009360 11.65254140 4.67274030 11.55492720 11.15085640 4.25830005 11.03030610 11.92826900 6.52251180 14.45908140 8.42086800 6.40415295 13.80553920 9.11141120 4.16540340 10.55035980 7.42519040 6.86999085 12.67973850 7.72363700 8.06257935 9.67280220 9.49446100 8.59014510 11.10167460 9.77267520 9.41437770 15.07066350 11.35732380 5.01905505 14.45428800 11.52333020 6.55098120 18.97805010 12.83955160 8.19215535 20.12735370 12.43509460 6.91049010 18.21935010 12.54691020 4.40647290 16.22561430 11.46298140 8.21684865 15.70184760 10.88227220 6.69964005 15.78486540 12.65510800 6.95677560 17.58233100 16.56015780 6.65446575 17.66674050 15.66172420 8.18932245 16.64280270 15.06813580 6.86737500 19.14413220 15.07534000 4.19799465 20.47129470 16.07053240 7.32873090 19.17408570 8.37908060 4.87314255 20.00329530 8.07276940 7.14656010 15.62850210 5.81207120 5.76151245 16.63620240 7.31009540 4.07494605 15.61661730 8.35694140 8.29176600 16.21176090 5.98214220 8.37013695 17.98115220 8.71842520 9.72309375 18.59614230 7.16258940 9.69566175 18.67074750 5.41968600 4.04553180 18.21844380 4.44320260 5.32739205 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2397 Maximum index for augmentation-charges 1418 (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) : 0.1452563E+04 (-0.4426673E+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 = 15605.08138146 -Hartree energ DENC = -21118.98249846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.92806647 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02330767 eigenvalues EBANDS = -1104.29044745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.56314653 eV energy without entropy = 1452.58645420 energy(sigma->0) = 1452.57091575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216009E+04 (-0.1142165E+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 = 15605.08138146 -Hartree energ DENC = -21118.98249846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.92806647 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05400718 eigenvalues EBANDS = -2320.37683017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 236.55407866 eV energy without entropy = 236.50007148 energy(sigma->0) = 236.53607627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5968579E+03 (-0.5932160E+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 = 15605.08138146 -Hartree energ DENC = -21118.98249846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.92806647 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02392490 eigenvalues EBANDS = -2917.20468749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.30386094 eV energy without entropy = -360.32778584 energy(sigma->0) = -360.31183591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7126069E+02 (-0.7096041E+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 = 15605.08138146 -Hartree energ DENC = -21118.98249846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.92806647 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03326755 eigenvalues EBANDS = -2988.47471912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.56454991 eV energy without entropy = -431.59781747 energy(sigma->0) = -431.57563910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573788E+01 (-0.1570933E+01) number of electron 183.9999877 magnetization augmentation part 8.2611289 magnetization Broyden mixing: rms(total) = 0.42673E+01 rms(broyden)= 0.42649E+01 rms(prec ) = 0.44260E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21118.98249846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.92806647 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03384535 eigenvalues EBANDS = -2990.04908492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.13833793 eV energy without entropy = -433.17218327 energy(sigma->0) = -433.14961971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4552332E+02 (-0.1469543E+02) number of electron 183.9999903 magnetization augmentation part 6.3662657 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 1.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21545.40455506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.99659687 PAW double counting = 10168.97152105 -10023.47969902 entropy T*S EENTRO = 0.04219848 eigenvalues EBANDS = -2538.06417176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.61502238 eV energy without entropy = -387.65722086 energy(sigma->0) = -387.62908854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3443160E+01 (-0.1280931E+01) number of electron 183.9999906 magnetization augmentation part 6.0833532 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2924 1.2924 1.2924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21687.82919579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.07696651 PAW double counting = 15119.11542421 -14974.34398380 entropy T*S EENTRO = 0.03517421 eigenvalues EBANDS = -2399.54933466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.17186226 eV energy without entropy = -384.20703647 energy(sigma->0) = -384.18358700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1433274E+01 (-0.2634218E+00) number of electron 183.9999904 magnetization augmentation part 6.1772048 magnetization Broyden mixing: rms(total) = 0.43333E+00 rms(broyden)= 0.43325E+00 rms(prec ) = 0.45280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 2.2401 1.0698 1.0698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21762.76821260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.05451815 PAW double counting = 17409.16892890 -17264.61865850 entropy T*S EENTRO = 0.03999106 eigenvalues EBANDS = -2326.93824273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.73858867 eV energy without entropy = -382.77857973 energy(sigma->0) = -382.75191902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5379300E+00 (-0.1204656E+00) number of electron 183.9999905 magnetization augmentation part 6.1564294 magnetization Broyden mixing: rms(total) = 0.12442E+00 rms(broyden)= 0.12428E+00 rms(prec ) = 0.14326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 2.2979 1.0036 1.0036 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21844.24252367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00160068 PAW double counting = 19060.51864571 -18916.26304179 entropy T*S EENTRO = 0.03403362 eigenvalues EBANDS = -2248.57246031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.20065869 eV energy without entropy = -382.23469232 energy(sigma->0) = -382.21200324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7266398E-01 (-0.2968359E-01) number of electron 183.9999905 magnetization augmentation part 6.1378527 magnetization Broyden mixing: rms(total) = 0.10611E+00 rms(broyden)= 0.10595E+00 rms(prec ) = 0.12351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 2.2712 1.2259 0.9356 0.9356 0.6115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21864.89663991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62699742 PAW double counting = 19182.47316412 -19038.20259474 entropy T*S EENTRO = 0.04258146 eigenvalues EBANDS = -2228.49459012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.12799471 eV energy without entropy = -382.17057617 energy(sigma->0) = -382.14218853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2008655E-01 (-0.2422413E-01) number of electron 183.9999905 magnetization augmentation part 6.1396536 magnetization Broyden mixing: rms(total) = 0.71171E-01 rms(broyden)= 0.70998E-01 rms(prec ) = 0.87123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 2.2806 1.3229 1.0397 1.0397 0.9120 0.4191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21873.85266222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76034387 PAW double counting = 19173.61213255 -19029.30561328 entropy T*S EENTRO = 0.04387900 eigenvalues EBANDS = -2219.68907514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10790816 eV energy without entropy = -382.15178716 energy(sigma->0) = -382.12253450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2490601E-01 (-0.3668276E-02) number of electron 183.9999905 magnetization augmentation part 6.1398124 magnetization Broyden mixing: rms(total) = 0.61924E-01 rms(broyden)= 0.61859E-01 rms(prec ) = 0.76294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1944 2.1037 2.1037 1.1371 1.1371 0.8687 0.5051 0.5051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21886.61779759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99740563 PAW double counting = 19185.45617730 -19041.11365669 entropy T*S EENTRO = 0.05200662 eigenvalues EBANDS = -2207.18022447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.08300215 eV energy without entropy = -382.13500877 energy(sigma->0) = -382.10033769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1447289E-01 (-0.9746552E-02) number of electron 183.9999905 magnetization augmentation part 6.1350685 magnetization Broyden mixing: rms(total) = 0.76223E-01 rms(broyden)= 0.75982E-01 rms(prec ) = 0.87768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 2.2705 2.2705 1.1107 1.1107 0.8786 0.8786 0.4357 0.3220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21904.31154303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26851914 PAW double counting = 19154.03011438 -19009.63337243 entropy T*S EENTRO = 0.05148280 eigenvalues EBANDS = -2189.79681716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.06852926 eV energy without entropy = -382.12001206 energy(sigma->0) = -382.08569020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8021251E-02 (-0.5865332E-02) number of electron 183.9999905 magnetization augmentation part 6.1327107 magnetization Broyden mixing: rms(total) = 0.61675E-01 rms(broyden)= 0.61523E-01 rms(prec ) = 0.71328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 2.3831 2.3831 1.0621 1.0621 0.9829 0.9829 0.4690 0.4690 0.3193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21913.72646898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42266065 PAW double counting = 19149.57934965 -19005.16829816 entropy T*S EENTRO = 0.04947833 eigenvalues EBANDS = -2180.54031655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.06050801 eV energy without entropy = -382.10998635 energy(sigma->0) = -382.07700079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1360137E-02 (-0.2455805E-02) number of electron 183.9999905 magnetization augmentation part 6.1325095 magnetization Broyden mixing: rms(total) = 0.46448E-01 rms(broyden)= 0.46294E-01 rms(prec ) = 0.55514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 2.6466 2.6466 1.1033 1.1033 0.9493 0.9493 0.8983 0.4821 0.4821 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21919.82181801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50516319 PAW double counting = 19141.34292469 -18996.92376863 entropy T*S EENTRO = 0.05195447 eigenvalues EBANDS = -2174.53669064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.05914788 eV energy without entropy = -382.11110235 energy(sigma->0) = -382.07646603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.3645644E-03 (-0.2791028E-02) number of electron 183.9999905 magnetization augmentation part 6.1317731 magnetization Broyden mixing: rms(total) = 0.14925E-01 rms(broyden)= 0.14673E-01 rms(prec ) = 0.22054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 3.1883 2.5057 1.2039 1.2039 0.9429 0.9429 0.9101 0.8328 0.4776 0.4776 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21931.52609488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65254057 PAW double counting = 19126.35513465 -18981.91776977 entropy T*S EENTRO = 0.05072647 eigenvalues EBANDS = -2162.99640741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.05878331 eV energy without entropy = -382.10950978 energy(sigma->0) = -382.07569213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6517595E-02 (-0.4305130E-03) number of electron 183.9999905 magnetization augmentation part 6.1316584 magnetization Broyden mixing: rms(total) = 0.14845E-01 rms(broyden)= 0.14828E-01 rms(prec ) = 0.19350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 3.4511 2.5265 1.2059 1.2059 1.0857 1.0857 0.9481 0.7751 0.7751 0.4742 0.4742 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21939.99985826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74256313 PAW double counting = 19118.53310342 -18974.08843760 entropy T*S EENTRO = 0.05114105 eigenvalues EBANDS = -2154.62689969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.06530091 eV energy without entropy = -382.11644195 energy(sigma->0) = -382.08234792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1019303E-01 (-0.2888005E-03) number of electron 183.9999905 magnetization augmentation part 6.1308548 magnetization Broyden mixing: rms(total) = 0.95200E-02 rms(broyden)= 0.94868E-02 rms(prec ) = 0.12732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 4.4925 2.3751 2.1474 1.1941 1.1941 1.1085 1.1085 0.9117 0.7787 0.7787 0.4743 0.4743 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21947.40317254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78030240 PAW double counting = 19101.91355683 -18957.46270109 entropy T*S EENTRO = 0.05048525 eigenvalues EBANDS = -2147.27705184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.07549393 eV energy without entropy = -382.12597918 energy(sigma->0) = -382.09232235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1064942E-01 (-0.2151972E-03) number of electron 183.9999905 magnetization augmentation part 6.1302891 magnetization Broyden mixing: rms(total) = 0.84969E-02 rms(broyden)= 0.84895E-02 rms(prec ) = 0.99438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 5.4035 2.4701 2.4701 1.1031 1.1031 1.1217 1.1217 1.0186 0.8761 0.7640 0.7640 0.4740 0.4740 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21954.86598453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82856173 PAW double counting = 19100.03953885 -18955.58812654 entropy T*S EENTRO = 0.05078417 eigenvalues EBANDS = -2139.87400408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.08614335 eV energy without entropy = -382.13692751 energy(sigma->0) = -382.10307140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5240460E-02 (-0.1009614E-03) number of electron 183.9999905 magnetization augmentation part 6.1307824 magnetization Broyden mixing: rms(total) = 0.58267E-02 rms(broyden)= 0.58183E-02 rms(prec ) = 0.66550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 5.5024 2.4877 2.4877 1.1690 1.1690 1.1274 1.1274 1.0533 0.8099 0.8099 0.4749 0.4749 0.7007 0.6351 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21957.15532816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83261274 PAW double counting = 19099.71398861 -18955.26217467 entropy T*S EENTRO = 0.05084476 eigenvalues EBANDS = -2137.59441413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.09138381 eV energy without entropy = -382.14222857 energy(sigma->0) = -382.10833206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3342184E-02 (-0.1374852E-04) number of electron 183.9999905 magnetization augmentation part 6.1305158 magnetization Broyden mixing: rms(total) = 0.51965E-02 rms(broyden)= 0.51957E-02 rms(prec ) = 0.60393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 6.0959 2.7867 2.4690 1.5642 1.5642 1.2914 1.0544 1.0544 0.8690 0.8721 0.8721 0.7684 0.7684 0.4744 0.4744 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21957.66026571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83097052 PAW double counting = 19104.29822676 -18959.84695977 entropy T*S EENTRO = 0.05075382 eigenvalues EBANDS = -2137.09053867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.09472599 eV energy without entropy = -382.14547982 energy(sigma->0) = -382.11164393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7215436E-02 (-0.6829905E-04) number of electron 183.9999905 magnetization augmentation part 6.1307341 magnetization Broyden mixing: rms(total) = 0.26615E-02 rms(broyden)= 0.26501E-02 rms(prec ) = 0.30958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 6.7435 3.0692 2.2170 2.2170 1.2357 1.2357 1.2127 1.2127 0.8690 0.8690 0.8166 0.8166 0.7365 0.7365 0.4744 0.4744 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21958.89724373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82122651 PAW double counting = 19113.42126070 -18968.96953399 entropy T*S EENTRO = 0.05085529 eigenvalues EBANDS = -2135.85159327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10194143 eV energy without entropy = -382.15279672 energy(sigma->0) = -382.11889319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2075355E-02 (-0.9565676E-05) number of electron 183.9999905 magnetization augmentation part 6.1306534 magnetization Broyden mixing: rms(total) = 0.26108E-02 rms(broyden)= 0.26099E-02 rms(prec ) = 0.28762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 6.9204 3.1749 2.1497 2.1497 1.2889 1.2889 1.2211 1.2211 0.9128 0.9128 0.8727 0.7831 0.7831 0.7206 0.7206 0.4744 0.4744 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.24446342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81803407 PAW double counting = 19114.52685450 -18970.07469271 entropy T*S EENTRO = 0.05078993 eigenvalues EBANDS = -2135.50362621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10401678 eV energy without entropy = -382.15480671 energy(sigma->0) = -382.12094676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8351085E-03 (-0.4456128E-05) number of electron 183.9999905 magnetization augmentation part 6.1306477 magnetization Broyden mixing: rms(total) = 0.24064E-02 rms(broyden)= 0.24025E-02 rms(prec ) = 0.27425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5245 7.2470 3.5567 2.2356 2.2356 1.3948 1.3948 1.3623 0.9598 0.9598 1.1356 1.0626 1.0626 0.7646 0.7646 0.8068 0.8068 0.4744 0.4744 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.36367786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81666052 PAW double counting = 19113.72491104 -18969.27281394 entropy T*S EENTRO = 0.05095342 eigenvalues EBANDS = -2135.38397213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10485189 eV energy without entropy = -382.15580531 energy(sigma->0) = -382.12183636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1754882E-02 (-0.1079916E-04) number of electron 183.9999905 magnetization augmentation part 6.1304421 magnetization Broyden mixing: rms(total) = 0.84511E-03 rms(broyden)= 0.83876E-03 rms(prec ) = 0.10115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 7.5734 4.0385 2.2844 2.2844 1.4341 1.4341 1.3293 1.3293 1.1676 0.9447 0.9447 0.7701 0.7701 0.8228 0.8228 0.8258 0.8258 0.4744 0.4744 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.53808749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81386445 PAW double counting = 19113.54323849 -18969.09131888 entropy T*S EENTRO = 0.05088223 eigenvalues EBANDS = -2135.20827262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10660677 eV energy without entropy = -382.15748900 energy(sigma->0) = -382.12356752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5650634E-03 (-0.1673218E-05) number of electron 183.9999905 magnetization augmentation part 6.1304342 magnetization Broyden mixing: rms(total) = 0.71540E-03 rms(broyden)= 0.71459E-03 rms(prec ) = 0.84004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5784 7.8753 4.3418 2.3985 2.3985 1.5584 1.5584 1.3285 1.3285 1.1054 1.1054 1.0822 0.9250 0.9250 0.9509 0.7655 0.7655 0.7597 0.7597 0.4744 0.4744 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.61370110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81254563 PAW double counting = 19113.23539022 -18968.78353395 entropy T*S EENTRO = 0.05091081 eigenvalues EBANDS = -2135.13187050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10717184 eV energy without entropy = -382.15808265 energy(sigma->0) = -382.12414211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4565801E-03 (-0.1904719E-05) number of electron 183.9999905 magnetization augmentation part 6.1304960 magnetization Broyden mixing: rms(total) = 0.55351E-03 rms(broyden)= 0.55316E-03 rms(prec ) = 0.64476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6105 8.1073 4.8783 2.5122 2.5122 1.6020 1.6020 1.5098 1.5098 1.2090 1.0506 1.0506 0.9398 0.9398 0.7715 0.7715 0.8363 0.8363 0.7881 0.7881 0.4744 0.4744 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.65562750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81153926 PAW double counting = 19112.76773781 -18968.31565992 entropy T*S EENTRO = 0.05090133 eigenvalues EBANDS = -2135.08960645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10762842 eV energy without entropy = -382.15852974 energy(sigma->0) = -382.12459553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2477226E-03 (-0.7832811E-06) number of electron 183.9999905 magnetization augmentation part 6.1305054 magnetization Broyden mixing: rms(total) = 0.38936E-03 rms(broyden)= 0.38902E-03 rms(prec ) = 0.45039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6019 8.2583 5.0193 2.6064 2.6064 1.7294 1.7294 1.2150 1.2150 1.1765 1.1765 1.0754 0.9360 0.9360 0.9883 0.9883 0.7642 0.7642 0.8723 0.7855 0.7855 0.4744 0.4744 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.68259881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81150227 PAW double counting = 19112.71970422 -18968.26769750 entropy T*S EENTRO = 0.05089492 eigenvalues EBANDS = -2135.06276829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10787614 eV energy without entropy = -382.15877106 energy(sigma->0) = -382.12484111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7907577E-04 (-0.3516761E-06) number of electron 183.9999905 magnetization augmentation part 6.1304856 magnetization Broyden mixing: rms(total) = 0.23051E-03 rms(broyden)= 0.22956E-03 rms(prec ) = 0.27408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6360 8.4045 5.4499 2.8261 2.5674 1.6674 1.6674 1.4913 1.4913 1.3899 0.9618 0.9618 1.0964 1.0964 0.2661 0.4744 0.4744 0.7683 0.7683 1.0456 1.0456 0.8688 0.8688 0.8066 0.8066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.69930840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81161387 PAW double counting = 19112.52384983 -18968.07188010 entropy T*S EENTRO = 0.05087545 eigenvalues EBANDS = -2135.04619292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10795522 eV energy without entropy = -382.15883067 energy(sigma->0) = -382.12491370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9115662E-04 (-0.3745817E-06) number of electron 183.9999905 magnetization augmentation part 6.1304457 magnetization Broyden mixing: rms(total) = 0.26091E-03 rms(broyden)= 0.26056E-03 rms(prec ) = 0.29347E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6595 8.5243 5.6836 3.1840 2.5717 2.0399 1.6139 1.6139 1.2996 1.2996 1.2407 1.2407 0.9706 0.9706 1.1153 1.1153 0.2661 0.4744 0.4744 0.7670 0.7670 0.9791 0.8490 0.8490 0.7888 0.7888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.71149347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81173585 PAW double counting = 19112.35998914 -18967.90809312 entropy T*S EENTRO = 0.05087365 eigenvalues EBANDS = -2135.03414548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10804637 eV energy without entropy = -382.15892003 energy(sigma->0) = -382.12500426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5065408E-04 (-0.1908034E-06) number of electron 183.9999905 magnetization augmentation part 6.1304570 magnetization Broyden mixing: rms(total) = 0.11456E-03 rms(broyden)= 0.11425E-03 rms(prec ) = 0.13083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6856 8.6367 6.0198 3.5121 2.5354 2.2442 1.7428 1.7428 1.3925 1.3925 1.1501 1.1501 1.2546 0.9832 0.9832 0.2661 0.4744 0.4744 1.0971 1.0971 0.7677 0.7677 0.9169 0.8414 0.8414 0.7704 0.7704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.72269074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81167859 PAW double counting = 19112.29077516 -18967.83882305 entropy T*S EENTRO = 0.05088006 eigenvalues EBANDS = -2135.02300410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10809703 eV energy without entropy = -382.15897709 energy(sigma->0) = -382.12505705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2160874E-04 (-0.1161305E-06) number of electron 183.9999905 magnetization augmentation part 6.1304779 magnetization Broyden mixing: rms(total) = 0.84920E-04 rms(broyden)= 0.84795E-04 rms(prec ) = 0.96233E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7136 8.7303 6.3280 4.0656 2.5868 2.4019 1.8385 1.8385 1.2733 1.2733 1.2969 1.2969 1.3126 0.9764 0.9764 1.1309 1.1309 0.2661 0.4744 0.4744 0.7676 0.7676 0.8585 0.8585 0.8874 0.8874 0.7841 0.7841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.72781322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81164037 PAW double counting = 19112.31653589 -18967.86455985 entropy T*S EENTRO = 0.05087828 eigenvalues EBANDS = -2135.01788716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10811863 eV energy without entropy = -382.15899692 energy(sigma->0) = -382.12507806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1557227E-04 (-0.6363367E-07) number of electron 183.9999905 magnetization augmentation part 6.1304741 magnetization Broyden mixing: rms(total) = 0.41898E-04 rms(broyden)= 0.41860E-04 rms(prec ) = 0.49523E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 8.7933 6.6293 4.2086 2.5713 2.5713 1.7297 1.7297 1.3169 1.3169 1.2602 1.2602 1.3637 1.2972 1.2972 0.9702 0.9702 0.2661 0.4744 0.4744 0.7677 0.7677 0.9576 0.9576 0.8537 0.8537 0.8807 0.7810 0.7810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.73366623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81176846 PAW double counting = 19112.32094424 -18967.86899858 entropy T*S EENTRO = 0.05087995 eigenvalues EBANDS = -2135.01214910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10813421 eV energy without entropy = -382.15901416 energy(sigma->0) = -382.12509419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5189384E-05 (-0.3291098E-07) number of electron 183.9999905 magnetization augmentation part 6.1304741 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15605.08138146 -Hartree energ DENC = -21959.73516094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81180729 PAW double counting = 19112.37900743 -18967.92707677 entropy T*S EENTRO = 0.05088038 eigenvalues EBANDS = -2135.01068384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.10813940 eV energy without entropy = -382.15901978 energy(sigma->0) = -382.12509952 -------------------------------------------------------------------------------------------------------- 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 -57.5530 2 -57.3925 3 -57.9422 4 -57.6168 5 -57.6852 6 -58.0481 7 -93.0332 8 -93.4956 9 -93.0345 10 -92.6666 11 -92.7216 12 -93.2386 13 -93.5950 14 -93.1258 15 -92.7927 16 -92.7462 17 -79.3363 18 -79.6759 19 -80.4061 20 -80.2216 21 -79.6496 22 -79.8424 23 -80.5169 24 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-63.02870 -0.51343 -0.28185 -3.43196 augment 10.71118 10.04789 10.01073 -0.30115 1.44862 0.08718 Kinetic 2747.06192 2743.15893 2728.26895 -4.15225 22.32468 7.52906 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.2931417 -9.7793460 -9.8761865 1.3533824 -0.1736852 1.4871844 in kB -0.7642638 -1.7409163 -1.7581558 0.2409287 -0.0309194 0.2647481 external PRESSURE = -1.4211120 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 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-.298E-12 -.426E-13 0.469E-12 -.387E+02 0.561E+02 0.298E+02 0.254E-04 -.747E-03 0.197E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.70205 10.50697 5.09309 0.016190 -0.002489 -0.014340 8.26156 7.90348 4.35997 0.010983 0.005785 0.009069 4.35540 9.08243 3.61166 0.005032 -0.002382 -0.001105 19.10905 12.80926 7.09431 0.185525 0.129357 0.074594 16.33894 11.68487 7.20335 -2.093941 0.463243 -1.734932 17.60503 15.55213 7.09489 0.002526 -0.041777 0.018507 8.32194 9.76775 4.46610 -0.047725 -0.008924 -0.027027 5.30170 10.67702 3.87807 -0.001684 -0.006924 0.000561 11.06717 10.74876 5.60496 -0.112372 0.073580 0.011792 13.70439 9.45091 5.59437 -0.358958 -1.555286 -0.133539 11.49608 8.41074 7.46991 -0.107275 -0.099632 0.224197 17.92524 11.54162 6.39907 1.696864 -0.053644 -0.644588 19.03348 14.54070 6.42634 0.018656 0.033263 -0.080863 18.82759 8.48065 6.32302 0.015026 -0.074003 0.068943 16.88209 6.44819 5.26756 0.018177 0.117348 0.071797 16.72229 7.37005 8.18699 0.284269 0.004985 0.337435 8.69876 10.43057 2.99872 0.013315 -0.025204 0.009690 9.51837 10.17371 5.53040 0.081305 0.033960 0.027842 6.03651 11.19407 2.46396 0.017875 0.002231 0.022792 4.24092 11.89933 4.28143 0.021342 -0.001328 -0.005750 17.84325 11.69623 4.73293 -0.178543 0.092032 0.491456 18.50881 10.03729 6.74132 -0.042993 0.115095 -0.031047 18.90312 14.32658 4.76634 0.011353 -0.011408 0.038341 20.46053 15.36995 6.65940 -0.001308 0.008329 -0.001667 12.10640 9.49134 6.23632 -0.408716 -0.041558 0.032281 10.62157 9.16605 8.75401 0.033144 -0.045265 -0.070066 14.23411 11.03455 5.59937 1.759605 3.331185 0.768362 17.46921 7.43772 6.60154 -0.023686 -0.060233 -0.215631 17.78873 7.74568 9.49894 -0.228336 -0.028782 -0.193353 17.93184 5.19911 4.70946 0.050492 -0.051395 -0.034220 6.35434 9.93467 5.97024 -0.002851 -0.002461 0.001296 6.93752 11.52328 5.45579 0.002383 0.008111 -0.001049 7.93253 10.83116 2.53787 -0.018692 0.009514 -0.015080 8.10710 7.44433 5.34814 -0.000723 -0.002903 -0.004892 9.21345 7.52343 3.95857 -0.003753 -0.006087 0.003100 7.45851 7.56137 3.68979 -0.005625 0.000893 -0.003402 3.56004 9.20595 2.86100 -0.005708 0.003334 -0.005248 3.88966 8.72726 4.54455 -0.001176 0.003925 -0.001560 5.02798 8.28640 3.25746 -0.005743 0.001155 0.001093 5.48226 11.65511 1.81566 -0.021775 0.017088 -0.019433 3.39009 11.65254 4.67274 -0.024410 -0.014488 0.014749 11.55493 11.15086 4.25830 -0.023899 -0.017278 -0.016419 11.03031 11.92827 6.52251 0.016805 -0.038562 -0.020398 14.45908 8.42087 6.40415 -0.097676 0.235740 -0.180047 13.80554 9.11141 4.16540 -0.077464 -0.330453 -0.379108 10.55036 7.42519 6.86999 0.009706 0.005092 -0.004719 12.67974 7.72364 8.06258 -0.012461 0.011414 -0.023782 9.67280 9.49446 8.59015 -0.002611 0.003579 -0.003000 11.10167 9.77268 9.41438 0.000126 0.013880 0.009491 15.07066 11.35732 5.01906 -1.508604 -0.704493 0.378996 14.45429 11.52333 6.55098 -1.572437 -0.993823 -2.211714 18.97805 12.83955 8.19216 0.014983 -0.011688 -0.081550 20.12735 12.43509 6.91049 0.167156 0.027287 -0.012968 18.21935 12.54691 4.40647 -0.101377 -0.131026 0.090756 16.22561 11.46298 8.21685 0.271048 -0.144222 2.099415 15.70185 10.88227 6.69964 1.538948 0.530285 0.862380 15.78487 12.65511 6.95678 0.808103 -0.799907 0.410265 17.58233 16.56016 6.65447 0.003074 0.013180 -0.010883 17.66674 15.66172 8.18932 -0.002280 0.004363 -0.005438 16.64280 15.06814 6.86737 0.006837 0.015675 0.003375 19.14413 15.07534 4.19799 -0.000657 -0.004611 0.000813 20.47129 16.07053 7.32873 0.001736 0.010794 0.003789 19.17409 8.37908 4.87314 -0.003988 0.003571 -0.016658 20.00330 8.07277 7.14656 -0.002714 0.017825 -0.013281 15.62850 5.81207 5.76151 -0.004012 -0.010312 0.002604 16.63620 7.31010 4.07495 0.002992 -0.013762 0.026936 15.61662 8.35694 8.29177 -0.027467 0.049520 0.084063 16.21176 5.98214 8.37014 -0.024230 -0.021252 -0.009307 17.98115 8.71843 9.72309 0.021722 -0.007971 0.004444 18.59614 7.16259 9.69566 0.074211 -0.025852 0.024008 18.67075 5.41969 4.04553 -0.016089 0.000229 0.004101 18.21844 4.44320 5.32739 -0.007552 -0.005459 -0.005271 ----------------------------------------------------------------------------------- total drift: -0.002300 -0.019477 -0.017746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.1081393964 eV energy without entropy= -382.1590197771 energy(sigma->0) = -382.12509952 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.499 0.013 2.186 5 0.682 1.536 0.017 2.236 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.317 1.948 9 0.678 0.959 0.265 1.901 10 0.686 1.023 0.265 1.974 11 0.679 0.983 0.237 1.898 12 0.669 0.980 0.346 1.995 13 0.672 0.958 0.317 1.948 14 0.674 0.966 0.275 1.915 15 0.679 0.979 0.235 1.894 16 0.680 0.980 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 4.200 21 1.244 2.938 0.010 4.191 22 1.234 2.978 0.004 4.216 23 1.242 2.952 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.975 2.206 0.006 3.186 26 0.963 2.235 0.014 3.212 27 0.980 2.194 0.013 3.187 28 0.974 2.196 0.006 3.176 29 0.961 2.237 0.014 3.212 30 0.964 2.235 0.014 3.213 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 0.154 0.001 0.000 0.155 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 0.149 0.003 0.000 0.152 51 0.145 0.003 0.000 0.148 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.147 0.006 0.000 0.153 55 0.172 0.003 0.000 0.175 56 0.153 0.003 0.000 0.156 57 0.155 0.002 0.000 0.156 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 3.07 92.00 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 734.531 User time (sec): 655.755 System time (sec): 78.777 Elapsed time (sec): 736.444 Maximum memory used (kb): 1304872. Average memory used (kb): N/A Minor page faults: 403619 Major page faults: 0 Voluntary context switches: 13258