vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 05:39:21 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 0.526 0.339- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.647 0.473- 53 1.08 52 1.16 12 1.69 13 1.89 5 0.582 0.595 0.553- 55 1.16 12 1.95 6 0.587 0.777 0.473- 60 1.10 59 1.10 58 1.11 13 1.91 7 0.276 0.488 0.297- 18 1.65 17 1.65 2 1.87 1 1.87 8 0.177 0.534 0.258- 20 1.65 19 1.67 1 1.85 3 1.87 9 0.367 0.538 0.371- 51 1.39 42 1.45 43 1.50 18 1.65 25 1.76 27 2.20 10 0.437 0.460 0.329- 45 1.52 25 1.79 11 0.381 0.417 0.502- 46 1.50 47 1.51 25 1.73 26 1.73 12 0.619 0.585 0.447- 22 1.68 4 1.69 21 1.88 5 1.95 13 0.637 0.730 0.426- 24 1.66 23 1.68 4 1.89 6 1.91 14 0.629 0.422 0.424- 64 1.47 63 1.53 22 1.64 28 1.76 15 0.563 0.322 0.352- 65 1.49 66 1.49 28 1.70 30 1.76 16 0.559 0.368 0.550- 67 1.51 68 1.52 29 1.64 28 1.84 17 0.289 0.517 0.197- 33 0.99 7 1.65 18 0.314 0.513 0.369- 9 1.65 7 1.65 19 0.201 0.563 0.166- 40 0.98 8 1.67 20 0.141 0.593 0.289- 41 0.98 8 1.65 21 0.585 0.591 0.342- 54 1.05 12 1.88 22 0.626 0.502 0.449- 14 1.64 12 1.68 23 0.630 0.716 0.316- 61 0.97 13 1.68 24 0.683 0.776 0.440- 62 0.96 13 1.66 25 0.394 0.467 0.411- 11 1.73 9 1.76 10 1.79 26 0.353 0.457 0.588- 48 1.01 49 1.01 11 1.73 27 0.412 0.572 0.265- 42 0.97 9 2.20 28 0.582 0.371 0.437- 15 1.70 14 1.76 16 1.84 29 0.595 0.387 0.629- 69 1.02 70 1.03 16 1.64 30 0.596 0.257 0.310- 72 1.01 71 1.01 15 1.76 31 0.212 0.497 0.397- 1 1.10 32 0.232 0.576 0.363- 1 1.10 33 0.265 0.542 0.167- 17 0.99 34 0.270 0.371 0.357- 2 1.10 35 0.307 0.375 0.266- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.461 0.191- 3 1.10 38 0.130 0.437 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.182 0.584 0.121- 19 0.98 41 0.113 0.580 0.314- 20 0.98 42 0.382 0.557 0.283- 27 0.97 9 1.45 43 0.369 0.596 0.435- 9 1.50 44 0.482 0.445 0.408- 45 0.453 0.420 0.248- 10 1.52 46 0.350 0.366 0.462- 11 1.50 47 0.423 0.386 0.537- 11 1.51 48 0.322 0.475 0.574- 26 1.01 49 0.369 0.489 0.629- 26 1.01 50 0.478 0.554 0.312- 51 0.388 0.593 0.332- 9 1.39 52 0.638 0.643 0.542- 4 1.16 53 0.691 0.635 0.466- 4 1.08 54 0.602 0.623 0.298- 21 1.05 55 0.575 0.601 0.629- 5 1.16 56 0.599 0.513 0.535- 57 0.543 0.614 0.494- 58 0.586 0.827 0.443- 6 1.11 59 0.589 0.784 0.546- 6 1.10 60 0.555 0.754 0.458- 6 1.10 61 0.637 0.753 0.277- 23 0.97 62 0.683 0.807 0.489- 24 0.96 63 0.639 0.419 0.324- 14 1.53 64 0.668 0.403 0.478- 14 1.47 65 0.521 0.291 0.385- 15 1.49 66 0.555 0.366 0.273- 15 1.49 67 0.521 0.418 0.563- 16 1.51 68 0.540 0.297 0.559- 16 1.52 69 0.599 0.435 0.649- 29 1.02 70 0.621 0.358 0.648- 29 1.03 71 0.621 0.271 0.268- 30 1.01 72 0.606 0.220 0.351- 30 1.01 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) 0.223201090 0.525948290 0.338787770 0.275679330 0.394937650 0.292114930 0.145580800 0.454392060 0.241003110 0.655470760 0.646844990 0.472838700 0.581969380 0.594526950 0.552992650 0.587188740 0.776856380 0.472783490 0.276363490 0.488330260 0.297204690 0.176837510 0.534229110 0.258300370 0.366595290 0.538235770 0.371092120 0.437222200 0.459885300 0.328731030 0.380833090 0.417351680 0.501839350 0.619154370 0.585199600 0.447167040 0.637441450 0.730326820 0.425789200 0.629227750 0.422207430 0.423864800 0.563227650 0.322472430 0.352117710 0.558525200 0.367934280 0.549921240 0.289128700 0.516895550 0.197009440 0.314277160 0.513267630 0.369414650 0.201228780 0.562523260 0.165819120 0.141397270 0.593238070 0.288902280 0.584788790 0.590684000 0.342325600 0.626102690 0.501668420 0.448749590 0.630291700 0.716422840 0.316238810 0.683218570 0.776078060 0.439779440 0.394000220 0.466666560 0.410958990 0.352610350 0.456837600 0.587944550 0.411634570 0.572060790 0.264706920 0.582063780 0.370982140 0.437037930 0.594603060 0.386676170 0.628615660 0.596424310 0.257457890 0.309680810 0.212140280 0.497043960 0.397334180 0.232326630 0.576365440 0.362680270 0.264819780 0.541669230 0.167403540 0.270295680 0.370929870 0.357022530 0.307291610 0.375242180 0.265614290 0.248919250 0.378366630 0.247078940 0.119035700 0.460970410 0.190992130 0.129838510 0.437388370 0.303583680 0.167617260 0.413883990 0.218021610 0.181851630 0.583807700 0.121129230 0.112700610 0.580049830 0.314024240 0.382376450 0.556594960 0.282946220 0.369048340 0.595615580 0.435476630 0.481606750 0.445302950 0.407882050 0.452563610 0.419875010 0.247920120 0.349988840 0.366386230 0.461764940 0.422977530 0.385978160 0.536683890 0.322055030 0.475172630 0.573704070 0.368867440 0.489313610 0.628520340 0.477713500 0.553596030 0.311652840 0.388014780 0.592523550 0.332132070 0.638310540 0.642738550 0.542105470 0.690525020 0.634666830 0.465817070 0.601531500 0.622835490 0.297765790 0.575153180 0.601150070 0.628801050 0.599149510 0.512674370 0.535489920 0.542735930 0.614200420 0.493640240 0.586183090 0.827461690 0.442697130 0.588833280 0.783550840 0.545797890 0.554541980 0.754163200 0.457723130 0.637487350 0.753054880 0.276913910 0.682600310 0.806981150 0.488736700 0.638836470 0.418690040 0.323911710 0.668179590 0.402716390 0.477538030 0.521343720 0.290685370 0.384597530 0.554551430 0.365759310 0.272752450 0.521373920 0.417666320 0.562954730 0.540438550 0.297400290 0.558667710 0.598641860 0.434652850 0.649347170 0.621355420 0.357975860 0.648370070 0.621457620 0.270604090 0.267796230 0.606110260 0.220460530 0.351084170 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) 0.22320109 0.52594829 0.33878777 0.27567933 0.39493765 0.29211493 0.14558080 0.45439206 0.24100311 0.65547076 0.64684499 0.47283870 0.58196938 0.59452695 0.55299265 0.58718874 0.77685638 0.47278349 0.27636349 0.48833026 0.29720469 0.17683751 0.53422911 0.25830037 0.36659529 0.53823577 0.37109212 0.43722220 0.45988530 0.32873103 0.38083309 0.41735168 0.50183935 0.61915437 0.58519960 0.44716704 0.63744145 0.73032682 0.42578920 0.62922775 0.42220743 0.42386480 0.56322765 0.32247243 0.35211771 0.55852520 0.36793428 0.54992124 0.28912870 0.51689555 0.19700944 0.31427716 0.51326763 0.36941465 0.20122878 0.56252326 0.16581912 0.14139727 0.59323807 0.28890228 0.58478879 0.59068400 0.34232560 0.62610269 0.50166842 0.44874959 0.63029170 0.71642284 0.31623881 0.68321857 0.77607806 0.43977944 0.39400022 0.46666656 0.41095899 0.35261035 0.45683760 0.58794455 0.41163457 0.57206079 0.26470692 0.58206378 0.37098214 0.43703793 0.59460306 0.38667617 0.62861566 0.59642431 0.25745789 0.30968081 0.21214028 0.49704396 0.39733418 0.23232663 0.57636544 0.36268027 0.26481978 0.54166923 0.16740354 0.27029568 0.37092987 0.35702253 0.30729161 0.37524218 0.26561429 0.24891925 0.37836663 0.24707894 0.11903570 0.46097041 0.19099213 0.12983851 0.43738837 0.30358368 0.16761726 0.41388399 0.21802161 0.18185163 0.58380770 0.12112923 0.11270061 0.58004983 0.31402424 0.38237645 0.55659496 0.28294622 0.36904834 0.59561558 0.43547663 0.48160675 0.44530295 0.40788205 0.45256361 0.41987501 0.24792012 0.34998884 0.36638623 0.46176494 0.42297753 0.38597816 0.53668389 0.32205503 0.47517263 0.57370407 0.36886744 0.48931361 0.62852034 0.47771350 0.55359603 0.31165284 0.38801478 0.59252355 0.33213207 0.63831054 0.64273855 0.54210547 0.69052502 0.63466683 0.46581707 0.60153150 0.62283549 0.29776579 0.57515318 0.60115007 0.62880105 0.59914951 0.51267437 0.53548992 0.54273593 0.61420042 0.49364024 0.58618309 0.82746169 0.44269713 0.58883328 0.78355084 0.54579789 0.55454198 0.75416320 0.45772313 0.63748735 0.75305488 0.27691391 0.68260031 0.80698115 0.48873670 0.63883647 0.41869004 0.32391171 0.66817959 0.40271639 0.47753803 0.52134372 0.29068537 0.38459753 0.55455143 0.36575931 0.27275245 0.52137392 0.41766632 0.56295473 0.54043855 0.29740029 0.55866771 0.59864186 0.43465285 0.64934717 0.62135542 0.35797586 0.64837007 0.62145762 0.27060409 0.26779623 0.60611026 0.22046053 0.35108417 position of ions in cartesian coordinates (Angst): 6.69603270 10.51896580 5.08181655 8.27037990 7.89875300 4.38172395 4.36742400 9.08784120 3.61504665 19.66412280 12.93689980 7.09258050 17.45908140 11.89053900 8.29488975 17.61566220 15.53712760 7.09175235 8.29090470 9.76660520 4.45807035 5.30512530 10.68458220 3.87450555 10.99785870 10.76471540 5.56638180 13.11666600 9.19770600 4.93096545 11.42499270 8.34703360 7.52759025 18.57463110 11.70399200 6.70750560 19.12324350 14.60653640 6.38683800 18.87683250 8.44414860 6.35797200 16.89682950 6.44944860 5.28176565 16.75575600 7.35868560 8.24881860 8.67386100 10.33791100 2.95514160 9.42831480 10.26535260 5.54121975 6.03686340 11.25046520 2.48728680 4.24191810 11.86476140 4.33353420 17.54366370 11.81368000 5.13488400 18.78308070 10.03336840 6.73124385 18.90875100 14.32845680 4.74358215 20.49655710 15.52156120 6.59669160 11.82000660 9.33333120 6.16438485 10.57831050 9.13675200 8.81916825 12.34903710 11.44121580 3.97060380 17.46191340 7.41964280 6.55556895 17.83809180 7.73352340 9.42923490 17.89272930 5.14915780 4.64521215 6.36420840 9.94087920 5.96001270 6.96979890 11.52730880 5.44020405 7.94459340 10.83338460 2.51105310 8.10887040 7.41859740 5.35533795 9.21874830 7.50484360 3.98421435 7.46757750 7.56733260 3.70618410 3.57107100 9.21940820 2.86488195 3.89515530 8.74776740 4.55375520 5.02851780 8.27767980 3.27032415 5.45554890 11.67615400 1.81693845 3.38101830 11.60099660 4.71036360 11.47129350 11.13189920 4.24419330 11.07145020 11.91231160 6.53214945 14.44820250 8.90605900 6.11823075 13.57690830 8.39750020 3.71880180 10.49966520 7.32772460 6.92647410 12.68932590 7.71956320 8.05025835 9.66165090 9.50345260 8.60556105 11.06602320 9.78627220 9.42780510 14.33140500 11.07192060 4.67479260 11.64044340 11.85047100 4.98198105 19.14931620 12.85477100 8.13158205 20.71575060 12.69333660 6.98725605 18.04594500 12.45670980 4.46648685 17.25459540 12.02300140 9.43201575 17.97448530 10.25348740 8.03234880 16.28207790 12.28400840 7.40460360 17.58549270 16.54923380 6.64045695 17.66499840 15.67101680 8.18696835 16.63625940 15.08326400 6.86584695 19.12462050 15.06109760 4.15370865 20.47800930 16.13962300 7.33105050 19.16509410 8.37380080 4.85867565 20.04538770 8.05432780 7.16307045 15.64031160 5.81370740 5.76896295 16.63654290 7.31518620 4.09128675 15.64121760 8.35332640 8.44432095 16.21315650 5.94800580 8.38001565 17.95925580 8.69305700 9.74020755 18.64066260 7.15951720 9.72555105 18.64372860 5.41208180 4.01694345 18.18330780 4.40921060 5.26626255 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2390 Maximum index for augmentation-charges 1424 (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) : 0.1431423E+04 (-0.4410583E+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 = 14824.69204514 -Hartree energ DENC = -20368.86589174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.64955463 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00495285 eigenvalues EBANDS = -1092.89725459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1431.42345278 eV energy without entropy = 1431.42840563 energy(sigma->0) = 1431.42510373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1194376E+04 (-0.1120816E+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 = 14824.69204514 -Hartree energ DENC = -20368.86589174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.64955463 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02858471 eigenvalues EBANDS = -2287.30670913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 237.04753580 eV energy without entropy = 237.01895109 energy(sigma->0) = 237.03800756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5761305E+03 (-0.5712835E+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 = 14824.69204514 -Hartree energ DENC = -20368.86589174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.64955463 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2863.42021026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -339.08295423 eV energy without entropy = -339.09455004 energy(sigma->0) = -339.08681950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7062258E+02 (-0.7002676E+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 = 14824.69204514 -Hartree energ DENC = -20368.86589174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.64955463 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159877 eigenvalues EBANDS = -2934.04279549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.70553650 eV energy without entropy = -409.71713527 energy(sigma->0) = -409.70940275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1695669E+01 (-0.1689813E+01) number of electron 183.9999978 magnetization augmentation part 8.0450634 magnetization Broyden mixing: rms(total) = 0.41419E+01 rms(broyden)= 0.41394E+01 rms(prec ) = 0.42989E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -20368.86589174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.64955463 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01161769 eigenvalues EBANDS = -2935.73848304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40120512 eV energy without entropy = -411.41282282 energy(sigma->0) = -411.40507769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4286149E+02 (-0.1437405E+02) number of electron 183.9999972 magnetization augmentation part 6.0853778 magnetization Broyden mixing: rms(total) = 0.20372E+01 rms(broyden)= 0.20364E+01 rms(prec ) = 0.20742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1137 1.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -20776.72567296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.68936275 PAW double counting = 9918.07769441 -9772.18673088 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2504.33971227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.53971238 eV energy without entropy = -368.55130821 energy(sigma->0) = -368.54357766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3138485E+01 (-0.1163287E+01) number of electron 183.9999972 magnetization augmentation part 5.8930931 magnetization Broyden mixing: rms(total) = 0.10123E+01 rms(broyden)= 0.10120E+01 rms(prec ) = 0.10376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 1.2473 1.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -20894.96900117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.33738620 PAW double counting = 14335.23281452 -14189.75612041 entropy T*S EENTRO = 0.01159779 eigenvalues EBANDS = -2389.19165492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.40122724 eV energy without entropy = -365.41282503 energy(sigma->0) = -365.40509317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1372267E+01 (-0.1901631E+00) number of electron 183.9999973 magnetization augmentation part 5.9225015 magnetization Broyden mixing: rms(total) = 0.43852E+00 rms(broyden)= 0.43847E+00 rms(prec ) = 0.45755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 2.2197 1.0163 1.0771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -20971.47279821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31337293 PAW double counting = 16535.89620939 -16390.66585672 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -2315.04523416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.02896016 eV energy without entropy = -364.04055603 energy(sigma->0) = -364.03282545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5321489E+00 (-0.8113262E-01) number of electron 183.9999974 magnetization augmentation part 5.9284041 magnetization Broyden mixing: rms(total) = 0.10908E+00 rms(broyden)= 0.10894E+00 rms(prec ) = 0.12895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 2.2920 1.0940 1.0940 0.8394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21046.34142716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.86195278 PAW double counting = 18095.15792508 -17950.09828617 entropy T*S EENTRO = 0.01159861 eigenvalues EBANDS = -2243.02232512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.49681123 eV energy without entropy = -363.50840984 energy(sigma->0) = -363.50067743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6843067E-01 (-0.1477223E-01) number of electron 183.9999974 magnetization augmentation part 5.9123528 magnetization Broyden mixing: rms(total) = 0.74165E-01 rms(broyden)= 0.74131E-01 rms(prec ) = 0.91773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 2.2059 1.4702 1.0593 1.0593 0.7699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21069.95984999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.55025442 PAW double counting = 18190.97763823 -18045.92708422 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -2220.01468593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.42838055 eV energy without entropy = -363.43997675 energy(sigma->0) = -363.43224595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3504177E-01 (-0.3370091E-02) number of electron 183.9999974 magnetization augmentation part 5.9028890 magnetization Broyden mixing: rms(total) = 0.45749E-01 rms(broyden)= 0.45738E-01 rms(prec ) = 0.62617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.2524 2.2524 1.1021 1.1021 0.7908 0.7908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21087.84477772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.85385567 PAW double counting = 18163.91470092 -18018.81002418 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -2202.45244072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.39333878 eV energy without entropy = -363.40493529 energy(sigma->0) = -363.39720428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2562799E-01 (-0.1371366E-02) number of electron 183.9999974 magnetization augmentation part 5.9040728 magnetization Broyden mixing: rms(total) = 0.22839E-01 rms(broyden)= 0.22836E-01 rms(prec ) = 0.38271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.5825 2.5825 1.1134 1.1134 0.8470 0.8703 0.8703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21108.88156445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.16863022 PAW double counting = 18127.61028981 -17982.45019796 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -2181.76021569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.36771079 eV energy without entropy = -363.37930734 energy(sigma->0) = -363.37157631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5234276E-02 (-0.1469125E-02) number of electron 183.9999974 magnetization augmentation part 5.9021548 magnetization Broyden mixing: rms(total) = 0.16615E-01 rms(broyden)= 0.16609E-01 rms(prec ) = 0.26692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 2.8810 2.5341 1.1875 1.1875 1.0018 1.0018 0.8305 0.7258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21126.82589563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.42313429 PAW double counting = 18107.65274216 -17962.46370395 entropy T*S EENTRO = 0.01159667 eigenvalues EBANDS = -2164.09410079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.36247651 eV energy without entropy = -363.37407318 energy(sigma->0) = -363.36634207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9327825E-02 (-0.7614478E-03) number of electron 183.9999974 magnetization augmentation part 5.9021066 magnetization Broyden mixing: rms(total) = 0.11635E-01 rms(broyden)= 0.11630E-01 rms(prec ) = 0.18315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 3.4884 2.5233 1.7569 1.1083 1.1083 0.9786 0.9786 0.8959 0.7680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21139.16225902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.53036078 PAW double counting = 18089.16740983 -17943.96392521 entropy T*S EENTRO = 0.01159666 eigenvalues EBANDS = -2151.88873811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.37180434 eV energy without entropy = -363.38340100 energy(sigma->0) = -363.37566989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1241874E-01 (-0.4193900E-03) number of electron 183.9999974 magnetization augmentation part 5.9010535 magnetization Broyden mixing: rms(total) = 0.62449E-02 rms(broyden)= 0.62410E-02 rms(prec ) = 0.10112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6755 5.0598 2.4744 2.3616 1.0928 1.0928 1.0007 1.0007 1.0155 0.9104 0.7460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21151.28334392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.62439324 PAW double counting = 18078.01152583 -17932.80008811 entropy T*S EENTRO = 0.01159675 eigenvalues EBANDS = -2139.88205761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.38422308 eV energy without entropy = -363.39581983 energy(sigma->0) = -363.38808866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8765782E-02 (-0.3312230E-03) number of electron 183.9999974 magnetization augmentation part 5.9001864 magnetization Broyden mixing: rms(total) = 0.44054E-02 rms(broyden)= 0.44024E-02 rms(prec ) = 0.62492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 5.6674 2.6530 2.3528 1.2621 1.1651 1.1651 0.9159 0.9159 0.7422 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21158.83288432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.67350130 PAW double counting = 18075.90794467 -17930.69317249 entropy T*S EENTRO = 0.01159673 eigenvalues EBANDS = -2132.39372548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.39298886 eV energy without entropy = -363.40458559 energy(sigma->0) = -363.39685444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9778706E-02 (-0.1006059E-03) number of electron 183.9999974 magnetization augmentation part 5.9010795 magnetization Broyden mixing: rms(total) = 0.35288E-02 rms(broyden)= 0.35265E-02 rms(prec ) = 0.45899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7142 5.8582 2.7279 2.5482 1.4430 1.4430 0.9600 0.9600 1.0427 1.0427 0.7406 0.9022 0.9022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21160.99070795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.66290055 PAW double counting = 18078.62038155 -17933.40415242 entropy T*S EENTRO = 0.01159675 eigenvalues EBANDS = -2130.23653679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.40276757 eV energy without entropy = -363.41436431 energy(sigma->0) = -363.40663315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7048604E-02 (-0.4121361E-04) number of electron 183.9999974 magnetization augmentation part 5.9007727 magnetization Broyden mixing: rms(total) = 0.19490E-02 rms(broyden)= 0.19485E-02 rms(prec ) = 0.27528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8211 6.9563 3.3044 2.2562 2.2562 1.2163 1.2163 0.7398 0.8950 0.8950 1.0241 1.0241 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21162.07884984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.66056439 PAW double counting = 18086.64788696 -17941.43311849 entropy T*S EENTRO = 0.01159673 eigenvalues EBANDS = -2129.15164668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.40981617 eV energy without entropy = -363.42141290 energy(sigma->0) = -363.41368175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4603207E-02 (-0.2463330E-04) number of electron 183.9999974 magnetization augmentation part 5.9006887 magnetization Broyden mixing: rms(total) = 0.14048E-02 rms(broyden)= 0.14043E-02 rms(prec ) = 0.18442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8381 7.1943 3.7019 2.3977 2.3977 1.2216 1.2216 0.9870 0.9870 0.7402 1.0614 0.9644 0.9644 0.9468 0.9468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21162.86952062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.65201037 PAW double counting = 18087.96714532 -17942.75147682 entropy T*S EENTRO = 0.01159673 eigenvalues EBANDS = -2128.35792511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41441938 eV energy without entropy = -363.42601611 energy(sigma->0) = -363.41828495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2287005E-02 (-0.1175420E-04) number of electron 183.9999974 magnetization augmentation part 5.9005259 magnetization Broyden mixing: rms(total) = 0.95927E-03 rms(broyden)= 0.95888E-03 rms(prec ) = 0.12410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8383 7.4284 3.9337 2.3629 2.3629 1.3639 1.3639 1.1836 1.1836 0.9571 0.9571 0.7388 0.8867 0.8867 0.9828 0.9828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21163.15712882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.65017846 PAW double counting = 18088.64009230 -17943.42446281 entropy T*S EENTRO = 0.01159672 eigenvalues EBANDS = -2128.07073297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41670638 eV energy without entropy = -363.42830311 energy(sigma->0) = -363.42057196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1094385E-02 (-0.3957420E-05) number of electron 183.9999974 magnetization augmentation part 5.9004373 magnetization Broyden mixing: rms(total) = 0.67570E-03 rms(broyden)= 0.67532E-03 rms(prec ) = 0.87511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8718 7.5733 4.4361 2.5430 2.5430 1.5973 1.5973 1.0400 1.0400 1.0503 1.0503 0.9700 0.9700 0.7390 1.0152 0.8923 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21163.30331400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.64868822 PAW double counting = 18087.68571249 -17942.47020446 entropy T*S EENTRO = 0.01159672 eigenvalues EBANDS = -2127.92403048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41780077 eV energy without entropy = -363.42939749 energy(sigma->0) = -363.42166634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8192922E-03 (-0.3616264E-05) number of electron 183.9999974 magnetization augmentation part 5.9005152 magnetization Broyden mixing: rms(total) = 0.43412E-03 rms(broyden)= 0.43390E-03 rms(prec ) = 0.55622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9185 8.0335 5.0948 2.6097 2.6097 2.0103 1.2033 1.2033 1.2398 1.2398 0.9613 0.9613 0.9828 0.9828 0.7392 0.8978 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21163.38710180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.64760169 PAW double counting = 18087.10352568 -17941.88777636 entropy T*S EENTRO = 0.01159673 eigenvalues EBANDS = -2127.84021673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41862006 eV energy without entropy = -363.43021679 energy(sigma->0) = -363.42248564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3361968E-03 (-0.1454010E-05) number of electron 183.9999974 magnetization augmentation part 5.9004831 magnetization Broyden mixing: rms(total) = 0.29393E-03 rms(broyden)= 0.29358E-03 rms(prec ) = 0.37547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9304 8.2191 5.4061 2.9105 2.5093 2.1236 1.1468 1.1468 1.3568 1.3568 0.9635 0.9635 0.7394 1.0657 1.0657 0.9298 0.9298 0.9570 0.9570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21163.45071907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.64767598 PAW double counting = 18087.21940753 -17942.00385506 entropy T*S EENTRO = 0.01159672 eigenvalues EBANDS = -2127.77681309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41895626 eV energy without entropy = -363.43055298 energy(sigma->0) = -363.42282183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1877404E-03 (-0.4846778E-06) number of electron 183.9999974 magnetization augmentation part 5.9004733 magnetization Broyden mixing: rms(total) = 0.16827E-03 rms(broyden)= 0.16817E-03 rms(prec ) = 0.22717E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9390 8.3446 5.7023 3.0638 2.4752 2.1500 1.7843 1.2080 1.2080 1.1970 1.1970 0.9620 0.9620 1.1679 0.9763 0.9763 0.7393 0.9042 0.9110 0.9110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21163.47975081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.64753494 PAW double counting = 18086.91458124 -17941.69898997 entropy T*S EENTRO = 0.01159672 eigenvalues EBANDS = -2127.74786684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41914400 eV energy without entropy = -363.43074072 energy(sigma->0) = -363.42300957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9860760E-04 (-0.3327555E-06) number of electron 183.9999974 magnetization augmentation part 5.9004815 magnetization Broyden mixing: rms(total) = 0.14256E-03 rms(broyden)= 0.14247E-03 rms(prec ) = 0.17588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9800 8.4083 6.0568 3.6528 2.5774 2.2626 1.9113 1.1882 1.1882 1.3719 1.3719 0.9658 0.9658 0.7393 1.0762 1.0762 1.0829 0.9498 0.9498 0.9021 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21163.50295687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.64744192 PAW double counting = 18086.77216388 -17941.55655005 entropy T*S EENTRO = 0.01159672 eigenvalues EBANDS = -2127.72468895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41924260 eV energy without entropy = -363.43083933 energy(sigma->0) = -363.42310818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6667333E-04 (-0.2430217E-06) number of electron 183.9999974 magnetization augmentation part 5.9004716 magnetization Broyden mixing: rms(total) = 0.98150E-04 rms(broyden)= 0.98117E-04 rms(prec ) = 0.11421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0082 8.6271 6.4187 4.1068 2.5382 2.5382 1.9853 1.2307 1.2307 1.3736 1.3736 1.2213 1.2213 0.9660 0.9660 0.9878 0.9878 0.7393 0.9413 0.9413 0.8882 0.8882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21163.52128639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.64758672 PAW double counting = 18086.64232154 -17941.42668930 entropy T*S EENTRO = 0.01159672 eigenvalues EBANDS = -2127.70658931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41930928 eV energy without entropy = -363.43090600 energy(sigma->0) = -363.42317485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2149658E-04 (-0.1227606E-06) number of electron 183.9999974 magnetization augmentation part 5.9004700 magnetization Broyden mixing: rms(total) = 0.65123E-04 rms(broyden)= 0.65080E-04 rms(prec ) = 0.75768E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9826 8.6736 6.5317 4.3048 2.5792 2.5792 2.0403 1.2570 1.2570 1.2868 1.2868 1.2545 1.2545 0.9668 0.9668 1.0370 1.0370 0.9518 0.9518 0.7393 0.9150 0.9150 0.8321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21163.52757222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.64752871 PAW double counting = 18086.76584982 -17941.55020460 entropy T*S EENTRO = 0.01159672 eigenvalues EBANDS = -2127.70027994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41933077 eV energy without entropy = -363.43092750 energy(sigma->0) = -363.42319635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8587527E-05 (-0.4905094E-07) number of electron 183.9999974 magnetization augmentation part 5.9004700 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14824.69204514 -Hartree energ DENC = -21163.53017810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.64749474 PAW double counting = 18086.79131561 -17941.57565615 entropy T*S EENTRO = 0.01159672 eigenvalues EBANDS = -2127.69766292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.41933936 eV energy without entropy = -363.43093609 energy(sigma->0) = -363.42320494 -------------------------------------------------------------------------------------------------------- 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 -57.7627 2 -57.6968 3 -58.1297 4 -57.7695 5 -57.7916 6 -57.9315 7 -93.3835 8 -93.6270 9 -94.5409 10 -93.8830 11 -93.1701 12 -93.7613 13 -93.7202 14 -93.3090 15 -92.5075 16 -92.8620 17 -79.6699 18 -80.4285 19 -80.6392 20 -80.3826 21 -78.7305 22 -80.4645 23 -80.2648 24 -80.1728 25 -72.6672 26 -72.6466 27 -73.1433 28 -71.9420 29 -72.6427 30 -72.0355 31 -41.9451 32 -41.8342 33 -43.6253 34 -41.4798 35 -41.4511 36 -41.5448 37 -41.9203 38 -41.9496 39 -41.8889 40 -44.7917 41 -44.7526 42 -46.8205 43 -41.0880 44 -38.3889 45 -40.8271 46 -39.8589 47 -40.0482 48 -43.3760 49 -43.3033 50 -38.3155 51 -44.6217 52 -41.8319 53 -42.0277 54 -42.1352 55 -41.0478 56 -40.6594 57 -39.5161 58 -41.6204 59 -41.5865 60 -41.4418 61 -44.6671 62 -44.7418 63 -39.6282 64 -40.0482 65 -39.5379 66 -39.3889 67 -39.5623 68 -39.7044 69 -43.2615 70 -43.2074 71 -42.7865 72 -42.8646 E-fermi : -3.3231 XC(G=0): -1.0451 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1642 2.00000 2 -24.9024 2.00000 3 -24.6890 2.00000 4 -24.5765 2.00000 5 -24.5673 2.00000 6 -24.4184 2.00000 7 -23.9394 2.00000 8 -22.2548 2.00000 9 -22.2227 2.00000 10 -20.8562 2.00000 11 -20.8480 2.00000 12 -20.2150 2.00000 13 -20.1069 2.00000 14 -19.4698 2.00000 15 -17.7111 2.00000 16 -17.4366 2.00000 17 -16.9331 2.00000 18 -16.7393 2.00000 19 -16.5400 2.00000 20 -14.7148 2.00000 21 -14.0009 2.00000 22 -13.6036 2.00000 23 -13.5931 2.00000 24 -13.4074 2.00000 25 -13.1862 2.00000 26 -12.8076 2.00000 27 -12.6961 2.00000 28 -12.4484 2.00000 29 -12.3605 2.00000 30 -11.9933 2.00000 31 -11.7355 2.00000 32 -11.6754 2.00000 33 -11.6093 2.00000 34 -11.4050 2.00000 35 -11.2346 2.00000 36 -11.0077 2.00000 37 -10.7142 2.00000 38 -10.4604 2.00000 39 -10.4242 2.00000 40 -10.3895 2.00000 41 -10.2392 2.00000 42 -10.1250 2.00000 43 -10.1142 2.00000 44 -9.9764 2.00000 45 -9.9269 2.00000 46 -9.7092 2.00000 47 -9.6964 2.00000 48 -9.6524 2.00000 49 -9.4887 2.00000 50 -9.4116 2.00000 51 -9.3042 2.00000 52 -9.2824 2.00000 53 -9.1746 2.00000 54 -9.0646 2.00000 55 -8.9714 2.00000 56 -8.8980 2.00000 57 -8.8322 2.00000 58 -8.7229 2.00000 59 -8.6094 2.00000 60 -8.5327 2.00000 61 -8.4032 2.00000 62 -8.3223 2.00000 63 -8.1441 2.00000 64 -8.1277 2.00000 65 -8.0413 2.00000 66 -7.9690 2.00000 67 -7.9652 2.00000 68 -7.8188 2.00000 69 -7.7744 2.00000 70 -7.6444 2.00000 71 -7.5524 2.00000 72 -7.2438 2.00000 73 -7.2284 2.00000 74 -7.1272 2.00000 75 -6.9807 2.00000 76 -6.9503 2.00000 77 -6.9102 2.00000 78 -6.8292 2.00000 79 -6.7668 2.00000 80 -6.7261 2.00000 81 -6.4129 2.00000 82 -6.3977 2.00000 83 -6.2641 2.00000 84 -6.1396 2.00000 85 -5.9700 2.00000 86 -5.8936 2.00000 87 -5.6544 2.00000 88 -5.4816 2.00000 89 -5.4746 2.00000 90 -5.2071 2.00000 91 -4.1459 2.00000 92 -3.4915 2.00000 93 -2.5578 -0.00000 94 -1.4158 -0.00000 95 -1.0391 -0.00000 96 -0.9728 -0.00000 97 -0.8456 -0.00000 98 -0.5012 -0.00000 99 -0.4498 -0.00000 100 -0.2206 -0.00000 101 -0.2054 -0.00000 102 -0.0776 -0.00000 103 0.0329 -0.00000 104 0.0583 -0.00000 105 0.0930 -0.00000 106 0.1395 -0.00000 107 0.2261 -0.00000 108 0.2725 -0.00000 109 0.2868 -0.00000 110 0.3467 -0.00000 111 0.3815 -0.00000 112 0.4107 -0.00000 113 0.4260 -0.00000 114 0.5272 -0.00000 115 0.5578 -0.00000 116 0.6082 -0.00000 117 0.6369 -0.00000 118 0.6565 -0.00000 119 0.7076 -0.00000 120 0.7343 -0.00000 121 0.7600 -0.00000 122 0.8040 -0.00000 123 0.8292 -0.00000 124 0.8399 -0.00000 125 0.9155 -0.00000 126 0.9420 -0.00000 127 0.9488 -0.00000 128 0.9863 -0.00000 129 1.0257 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.192 13.552 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.552 18.021 0.001 0.004 -0.001 -0.004 -0.013 0.002 0.001 0.001 -4.325 0.002 -0.003 8.463 -0.003 0.005 0.003 0.004 0.002 -4.323 0.001 -0.003 8.459 -0.002 -0.001 -0.001 -0.003 0.001 -4.319 0.005 -0.002 8.451 -0.003 -0.004 8.463 -0.003 0.005 -18.696 0.005 -0.010 -0.010 -0.013 -0.003 8.459 -0.002 0.005 -18.687 0.003 0.002 0.002 0.005 -0.002 8.451 -0.010 0.003 -18.672 total augmentation occupancy for first ion, spin component: 1 7.347 -3.128 0.085 0.188 -0.015 0.012 0.030 -0.002 -3.128 1.358 -0.062 -0.151 0.015 -0.007 -0.017 0.001 0.085 -0.062 1.594 -0.003 -0.006 0.138 -0.003 0.006 0.188 -0.151 -0.003 1.595 0.010 -0.003 0.132 -0.001 -0.015 0.015 -0.006 0.010 1.625 0.006 -0.001 0.126 0.012 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000 -0.002 0.001 0.006 -0.001 0.126 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4156.40905 4427.86798 6240.40266 553.98103 -564.48705 1064.29751 Hartree 6176.39765 6592.39436 8394.74532 483.01098 -502.63048 1091.95373 E(xc) -718.33025 -719.12973 -718.11648 -0.16900 -0.61010 -0.68743 Local -12310.49596-13022.11121-16599.66573 -1028.74906 1046.07440 -2175.14933 n-local -54.48506 -50.58912 -52.81076 2.88739 6.10505 0.47043 augment 9.48410 10.07329 8.71372 -0.78559 0.97717 0.14267 Kinetic 2722.50823 2737.46832 2690.38414 0.82090 16.95428 19.01403 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.7494949 -11.2633594 -23.5843882 10.9966605 2.3832678 0.0416022 in kB -1.0235234 -2.0050999 -4.1984858 1.9576222 0.4242686 0.0074060 external PRESSURE = -2.4090364 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+03 -.319E+02 -.108E+03 -.111E+03 0.308E+02 0.105E+03 -.465E+00 0.998E+00 0.328E+01 -.131E-04 -.310E-04 0.441E-04 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-.246E+00 0.859E-05 -.754E-05 -.296E-04 -.238E+02 -.538E+02 -.615E+02 0.245E+02 0.608E+02 0.638E+02 -.814E+00 -.687E+01 -.226E+01 0.171E-04 0.415E-05 -.119E-04 -.752E+02 0.571E+02 -.502E+02 0.801E+02 -.607E+02 0.520E+02 -.536E+01 0.386E+01 -.206E+01 0.292E-04 -.192E-04 -.181E-04 -.719E+02 0.874E+01 0.636E+02 0.774E+02 -.689E+01 -.683E+02 -.528E+01 -.186E+01 0.461E+01 -.150E-05 0.258E-04 0.101E-04 -.359E+02 0.832E+02 -.330E+02 0.381E+02 -.890E+02 0.377E+02 -.202E+01 0.547E+01 -.449E+01 -.119E-04 0.422E-04 0.303E-05 ----------------------------------------------------------------------------------------------- 0.598E+02 -.341E+02 -.101E+02 0.213E-13 -.355E-12 0.341E-12 -.598E+02 0.341E+02 0.101E+02 0.808E-03 -.759E-03 -.819E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.69603 10.51897 5.08182 0.091273 -0.080680 0.027080 8.27038 7.89875 4.38172 0.042078 -0.004012 0.041576 4.36742 9.08784 3.61505 -0.044981 -0.065265 -0.036594 19.66412 12.93690 7.09258 1.558797 2.250412 1.057160 17.45908 11.89054 8.29489 -2.690628 -2.117153 -2.672522 17.61566 15.53713 7.09175 0.198532 -0.124902 -0.006909 8.29090 9.76661 4.45807 -0.472394 -0.271461 -0.434474 5.30513 10.68458 3.87451 -0.052165 -0.172344 0.174900 10.99786 10.76472 5.56638 -2.921003 -5.147637 6.057308 13.11667 9.19771 4.93097 5.121528 2.195898 2.918349 11.42499 8.34703 7.52759 -0.234224 -0.799001 0.311954 18.57463 11.70399 6.70751 -6.483805 -2.667384 -1.761244 19.12324 14.60654 6.38684 0.124392 -0.086635 -0.145234 18.87683 8.44415 6.35797 -0.128248 -0.980857 -1.597809 16.89683 6.44945 5.28177 -0.465481 -0.773488 -1.357236 16.75576 7.35869 8.24882 -1.696628 -0.711466 -2.442667 8.67386 10.33791 2.95514 -0.196356 0.218405 -0.061390 9.42831 10.26535 5.54122 0.466553 0.640975 -0.285549 6.03686 11.25047 2.48729 -0.342018 0.292158 -0.617711 4.24192 11.86476 4.33353 -0.597086 0.206810 0.190048 17.54366 11.81368 5.13488 3.259576 1.440379 1.010018 18.78308 10.03337 6.73124 0.660874 0.672794 -0.024635 18.90875 14.32846 4.74358 0.228067 0.012283 0.461805 20.49656 15.52156 6.59669 -0.059147 0.102319 -0.479442 11.82001 9.33333 6.16438 0.755033 1.625919 -2.673736 10.57831 9.13675 8.81917 0.425871 -0.200941 -0.373223 12.34904 11.44122 3.97060 2.252514 0.694587 2.957971 17.46191 7.41964 6.55557 0.761472 1.305945 2.420835 17.83809 7.73352 9.42923 2.156048 0.105854 1.779221 17.89273 5.14916 4.64521 -0.521888 0.737156 0.181237 6.36421 9.94088 5.96001 -0.057398 0.037137 0.035022 6.96980 11.52731 5.44020 -0.086633 -0.009775 -0.001700 7.94459 10.83338 2.51105 0.228942 -0.167663 0.152956 8.10887 7.41860 5.35534 -0.034432 0.029737 0.115658 9.21875 7.50484 3.98421 -0.010286 0.066135 -0.044070 7.46758 7.56733 3.70618 0.001209 -0.023961 -0.040360 3.57107 9.21941 2.86488 0.013987 -0.051556 0.010145 3.89516 8.74777 4.55376 0.037704 0.041766 -0.075090 5.02852 8.27768 3.27032 -0.027207 0.021318 -0.017071 5.45555 11.67615 1.81694 0.396130 -0.265017 0.424103 3.38102 11.60100 4.71036 0.324743 0.090318 -0.150406 11.47129 11.13190 4.24419 -5.547171 -3.165695 -5.909445 11.07145 11.91231 6.53215 -0.110955 -0.050772 0.143440 14.44820 8.90606 6.11823 -1.776589 -0.152848 -1.762942 13.57691 8.39750 3.71880 -1.107248 0.164700 0.206706 10.49967 7.32772 6.92647 0.028225 -0.043197 0.385572 12.68933 7.71956 8.05026 -0.243592 0.205964 -0.076166 9.66165 9.50345 8.60556 -0.422405 0.095852 -0.039511 11.06602 9.78627 9.42781 0.168303 0.040346 0.116599 14.33141 11.07192 4.67479 -0.439736 -1.951845 0.022016 11.64044 11.85047 4.98198 4.332204 5.956672 -1.709642 19.14932 12.85477 8.13158 1.731531 0.651669 -0.684524 20.71575 12.69334 6.98726 0.595685 0.536344 0.072935 18.04595 12.45671 4.46649 -1.343186 -1.445185 1.925593 17.25460 12.02300 9.43202 0.510599 0.087101 -2.067162 17.97449 10.25349 8.03235 -1.882408 2.760091 1.033392 16.28208 12.28401 7.40460 2.491229 -1.550758 2.818792 17.58549 16.54923 6.64046 0.158485 -0.165211 0.032015 17.66500 15.67102 8.18697 0.068427 -0.061446 -0.100451 16.63626 15.08326 6.86585 0.228918 -0.195797 -0.029397 19.12462 15.06110 4.15371 0.026955 0.246109 -0.215251 20.47801 16.13962 7.33105 0.055095 0.425456 0.331868 19.16509 8.37380 4.85868 0.059253 -0.078426 0.519610 20.04539 8.05433 7.16307 0.170052 -0.404890 0.174513 15.64031 5.81371 5.76896 0.000236 -0.044016 0.049282 16.63654 7.31519 4.09129 0.024766 -0.077376 0.010110 15.64122 8.35333 8.44432 0.224748 -0.177847 -0.239952 16.21316 5.94801 8.38002 0.232897 0.337066 0.033290 17.95926 8.69306 9.74021 -0.118184 0.109236 0.077625 18.64066 7.15952 9.72555 -0.462870 0.250698 -0.246985 18.64373 5.41208 4.01694 0.190523 -0.014147 -0.116685 18.18331 4.40921 5.26626 0.172897 -0.354955 0.216486 ----------------------------------------------------------------------------------- total drift: 0.023439 0.006934 -0.011712 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -363.4193393620 eV energy without entropy= -363.4309360865 energy(sigma->0) = -363.42320494 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.502 0.013 2.187 2 0.672 1.506 0.017 2.195 3 0.671 1.503 0.017 2.192 4 0.687 1.529 0.015 2.230 5 0.679 1.239 0.007 1.925 6 0.669 1.487 0.017 2.172 7 0.671 0.970 0.337 1.977 8 0.673 0.973 0.330 1.977 9 0.677 0.986 0.345 2.007 10 0.673 0.798 0.123 1.594 11 0.680 0.976 0.234 1.890 12 0.672 0.891 0.302 1.865 13 0.667 0.933 0.307 1.908 14 0.672 0.956 0.270 1.899 15 0.680 0.990 0.245 1.916 16 0.681 0.982 0.240 1.903 17 1.243 2.946 0.010 4.200 18 1.246 2.958 0.006 4.210 19 1.242 2.947 0.010 4.199 20 1.244 2.947 0.010 4.202 21 1.263 2.811 0.008 4.082 22 1.244 2.968 0.005 4.217 23 1.245 2.946 0.010 4.202 24 1.246 2.950 0.011 4.207 25 0.984 2.164 0.007 3.154 26 0.967 2.229 0.015 3.211 27 1.129 1.839 0.019 2.987 28 0.976 2.180 0.006 3.161 29 0.964 2.265 0.013 3.243 30 0.969 2.222 0.015 3.206 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.146 0.006 0.000 0.152 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 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.150 0.005 0.000 0.156 41 0.153 0.006 0.000 0.159 42 0.192 0.008 0.000 0.200 43 0.146 0.001 0.000 0.147 44 0.124 0.000 0.000 0.125 45 0.139 0.001 0.000 0.139 46 0.151 0.001 0.000 0.152 47 0.148 0.001 0.000 0.149 48 0.163 0.004 0.000 0.168 49 0.161 0.004 0.000 0.166 50 0.109 0.000 0.000 0.109 51 0.150 0.004 0.000 0.154 52 0.143 0.003 0.000 0.146 53 0.161 0.002 0.000 0.163 54 0.134 0.004 0.000 0.138 55 0.143 0.002 0.000 0.145 56 0.102 0.001 0.000 0.103 57 0.112 0.000 0.000 0.112 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.156 0.006 0.000 0.162 62 0.158 0.006 0.000 0.164 63 0.148 0.001 0.000 0.149 64 0.155 0.001 0.000 0.155 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.149 0.001 0.000 0.149 68 0.149 0.001 0.000 0.149 69 0.160 0.004 0.000 0.164 70 0.157 0.004 0.000 0.161 71 0.162 0.004 0.000 0.167 72 0.164 0.004 0.000 0.169 -------------------------------------------------- tot 33.11 54.70 2.97 90.78 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 652.294 User time (sec): 580.527 System time (sec): 71.767 Elapsed time (sec): 653.214 Maximum memory used (kb): 1294104. Average memory used (kb): N/A Minor page faults: 362639 Major page faults: 0 Voluntary context switches: 12567