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 05:03:07 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 0.225 0.525 0.341- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.277 0.395 0.293- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.147 0.454 0.243- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.643 0.471- 53 1.11 52 1.11 12 1.83 13 1.86 5 0.551 0.585 0.496- 57 1.11 55 1.11 56 1.14 12 1.85 6 0.586 0.777 0.471- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.278 0.488 0.300- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.178 0.534 0.261- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.537 0.375- 42 1.49 43 1.51 18 1.65 25 1.75 10 0.453 0.469 0.362- 45 1.48 44 1.50 25 1.72 27 1.80 11 0.384 0.419 0.501- 47 1.50 46 1.50 26 1.73 25 1.76 12 0.603 0.580 0.431- 22 1.65 21 1.67 4 1.83 5 1.85 13 0.634 0.729 0.425- 24 1.66 23 1.68 4 1.86 6 1.89 14 0.627 0.424 0.420- 64 1.49 63 1.50 22 1.63 28 1.74 15 0.562 0.323 0.349- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.291 0.521 0.202- 33 0.98 7 1.65 18 0.317 0.510 0.372- 9 1.65 7 1.65 19 0.203 0.560 0.167- 40 0.97 8 1.68 20 0.143 0.594 0.288- 41 0.97 8 1.67 21 0.592 0.587 0.323- 54 0.97 12 1.67 22 0.619 0.502 0.447- 14 1.63 12 1.65 23 0.629 0.717 0.315- 61 0.97 13 1.68 24 0.681 0.772 0.440- 62 0.97 13 1.66 25 0.402 0.472 0.415- 10 1.72 9 1.75 11 1.76 26 0.355 0.458 0.587- 49 1.02 48 1.02 11 1.73 27 0.461 0.557 0.351- 51 1.03 50 1.09 10 1.80 28 0.581 0.372 0.438- 14 1.74 15 1.76 16 1.76 29 0.592 0.387 0.631- 70 1.01 69 1.02 16 1.72 30 0.596 0.260 0.311- 72 1.02 71 1.02 15 1.73 31 0.213 0.497 0.400- 1 1.10 32 0.233 0.576 0.366- 1 1.11 33 0.266 0.541 0.171- 17 0.98 34 0.272 0.372 0.359- 2 1.10 35 0.308 0.376 0.266- 2 1.10 36 0.250 0.378 0.248- 2 1.10 37 0.120 0.460 0.193- 3 1.10 38 0.131 0.436 0.305- 3 1.10 39 0.169 0.414 0.219- 3 1.10 40 0.184 0.583 0.123- 19 0.97 41 0.114 0.582 0.314- 20 0.97 42 0.385 0.557 0.285- 9 1.49 43 0.369 0.596 0.437- 9 1.51 44 0.482 0.429 0.422- 10 1.50 45 0.459 0.444 0.270- 10 1.48 46 0.352 0.369 0.462- 11 1.50 47 0.424 0.386 0.540- 11 1.50 48 0.323 0.475 0.575- 26 1.02 49 0.371 0.489 0.630- 26 1.02 50 0.494 0.566 0.325- 27 1.09 51 0.455 0.581 0.410- 27 1.03 52 0.633 0.642 0.543- 4 1.11 53 0.677 0.626 0.461- 4 1.11 54 0.604 0.626 0.293- 21 0.97 55 0.550 0.583 0.570- 5 1.11 56 0.541 0.535 0.467- 5 1.14 57 0.530 0.627 0.471- 5 1.11 58 0.585 0.828 0.441- 6 1.10 59 0.588 0.783 0.544- 6 1.10 60 0.553 0.754 0.456- 6 1.10 61 0.637 0.754 0.277- 23 0.97 62 0.681 0.805 0.487- 24 0.97 63 0.638 0.419 0.322- 14 1.50 64 0.666 0.403 0.475- 14 1.49 65 0.520 0.291 0.382- 15 1.49 66 0.553 0.366 0.270- 15 1.49 67 0.520 0.418 0.555- 16 1.49 68 0.539 0.299 0.556- 16 1.49 69 0.598 0.436 0.646- 29 1.02 70 0.619 0.358 0.645- 29 1.01 71 0.621 0.271 0.267- 30 1.02 72 0.606 0.222 0.352- 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) 0.224599550 0.525149310 0.341497800 0.276758960 0.394895940 0.293017860 0.146553850 0.453879340 0.242875700 0.642668270 0.643090560 0.471102930 0.551048760 0.585318690 0.495906410 0.585650120 0.777407820 0.470755500 0.278252310 0.488063030 0.299562440 0.178037840 0.533616360 0.260672160 0.368843460 0.537184610 0.374876460 0.452625290 0.468610600 0.361906970 0.383508830 0.419016740 0.501213820 0.603266420 0.580014010 0.431072000 0.634453330 0.728739880 0.425384700 0.626812400 0.423675830 0.419628220 0.561506400 0.322558520 0.349307460 0.556626690 0.368357890 0.544923200 0.291124480 0.520708490 0.201607790 0.317086450 0.509676720 0.371761260 0.202554570 0.559985400 0.166585010 0.142604490 0.594478670 0.287924560 0.591806430 0.587029540 0.322851610 0.618780700 0.501818850 0.446747820 0.629118360 0.716640920 0.315258680 0.681455910 0.771531330 0.440469600 0.401961760 0.471614600 0.414777160 0.354960290 0.457788480 0.587226060 0.460844840 0.557221230 0.351306470 0.580922280 0.372049910 0.437875250 0.592419920 0.387012650 0.630999890 0.596355360 0.259996560 0.311482880 0.213167420 0.496514280 0.400057650 0.232688490 0.575916980 0.365662430 0.265747510 0.541332070 0.171111280 0.271555950 0.371837320 0.358763030 0.308450940 0.375810510 0.266257940 0.249991140 0.377900510 0.248272710 0.120009550 0.460130280 0.192854520 0.130988590 0.436265100 0.305116370 0.168882950 0.413949390 0.219346120 0.183950950 0.582651880 0.123285180 0.114320260 0.581982650 0.314004040 0.384840300 0.556710710 0.284763560 0.369352180 0.596226260 0.437184400 0.482372090 0.428572650 0.422077540 0.458855940 0.443526010 0.270010520 0.352095410 0.368785760 0.461587350 0.423952980 0.385716390 0.539620670 0.323479650 0.474621700 0.575277950 0.371237200 0.488630550 0.630310060 0.494254660 0.565663070 0.324655110 0.454558430 0.581148790 0.410492250 0.633388980 0.642425930 0.542540530 0.677456450 0.626497170 0.460799920 0.603913200 0.626002220 0.293115260 0.550418890 0.582956630 0.569753150 0.540902960 0.535119600 0.466926580 0.529780950 0.626503930 0.470699840 0.584870720 0.827886480 0.441289660 0.587641710 0.783279800 0.543642980 0.553430250 0.753631300 0.455554830 0.636643290 0.753910320 0.276884600 0.681221480 0.805074840 0.486922210 0.637846780 0.418805360 0.322118940 0.665976620 0.403220100 0.474589250 0.519688430 0.290685160 0.382016270 0.553194030 0.365816210 0.269843390 0.520108570 0.418061260 0.554533090 0.539096930 0.298964240 0.555949370 0.598073360 0.435888800 0.646458310 0.619282330 0.358301630 0.645218250 0.620953010 0.271135270 0.267267850 0.605828030 0.222111400 0.352395450 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) 0.22459955 0.52514931 0.34149780 0.27675896 0.39489594 0.29301786 0.14655385 0.45387934 0.24287570 0.64266827 0.64309056 0.47110293 0.55104876 0.58531869 0.49590641 0.58565012 0.77740782 0.47075550 0.27825231 0.48806303 0.29956244 0.17803784 0.53361636 0.26067216 0.36884346 0.53718461 0.37487646 0.45262529 0.46861060 0.36190697 0.38350883 0.41901674 0.50121382 0.60326642 0.58001401 0.43107200 0.63445333 0.72873988 0.42538470 0.62681240 0.42367583 0.41962822 0.56150640 0.32255852 0.34930746 0.55662669 0.36835789 0.54492320 0.29112448 0.52070849 0.20160779 0.31708645 0.50967672 0.37176126 0.20255457 0.55998540 0.16658501 0.14260449 0.59447867 0.28792456 0.59180643 0.58702954 0.32285161 0.61878070 0.50181885 0.44674782 0.62911836 0.71664092 0.31525868 0.68145591 0.77153133 0.44046960 0.40196176 0.47161460 0.41477716 0.35496029 0.45778848 0.58722606 0.46084484 0.55722123 0.35130647 0.58092228 0.37204991 0.43787525 0.59241992 0.38701265 0.63099989 0.59635536 0.25999656 0.31148288 0.21316742 0.49651428 0.40005765 0.23268849 0.57591698 0.36566243 0.26574751 0.54133207 0.17111128 0.27155595 0.37183732 0.35876303 0.30845094 0.37581051 0.26625794 0.24999114 0.37790051 0.24827271 0.12000955 0.46013028 0.19285452 0.13098859 0.43626510 0.30511637 0.16888295 0.41394939 0.21934612 0.18395095 0.58265188 0.12328518 0.11432026 0.58198265 0.31400404 0.38484030 0.55671071 0.28476356 0.36935218 0.59622626 0.43718440 0.48237209 0.42857265 0.42207754 0.45885594 0.44352601 0.27001052 0.35209541 0.36878576 0.46158735 0.42395298 0.38571639 0.53962067 0.32347965 0.47462170 0.57527795 0.37123720 0.48863055 0.63031006 0.49425466 0.56566307 0.32465511 0.45455843 0.58114879 0.41049225 0.63338898 0.64242593 0.54254053 0.67745645 0.62649717 0.46079992 0.60391320 0.62600222 0.29311526 0.55041889 0.58295663 0.56975315 0.54090296 0.53511960 0.46692658 0.52978095 0.62650393 0.47069984 0.58487072 0.82788648 0.44128966 0.58764171 0.78327980 0.54364298 0.55343025 0.75363130 0.45555483 0.63664329 0.75391032 0.27688460 0.68122148 0.80507484 0.48692221 0.63784678 0.41880536 0.32211894 0.66597662 0.40322010 0.47458925 0.51968843 0.29068516 0.38201627 0.55319403 0.36581621 0.26984339 0.52010857 0.41806126 0.55453309 0.53909693 0.29896424 0.55594937 0.59807336 0.43588880 0.64645831 0.61928233 0.35830163 0.64521825 0.62095301 0.27113527 0.26726785 0.60582803 0.22211140 0.35239545 position of ions in cartesian coordinates (Angst): 6.73798650 10.50298620 5.12246700 8.30276880 7.89791880 4.39526790 4.39661550 9.07758680 3.64313550 19.28004810 12.86181120 7.06654395 16.53146280 11.70637380 7.43859615 17.56950360 15.54815640 7.06133250 8.34756930 9.76126060 4.49343660 5.34113520 10.67232720 3.91008240 11.06530380 10.74369220 5.62314690 13.57875870 9.37221200 5.42860455 11.50526490 8.38033480 7.51820730 18.09799260 11.60028020 6.46608000 19.03359990 14.57479760 6.38077050 18.80437200 8.47351660 6.29442330 16.84519200 6.45117040 5.23961190 16.69880070 7.36715780 8.17384800 8.73373440 10.41416980 3.02411685 9.51259350 10.19353440 5.57641890 6.07663710 11.19970800 2.49877515 4.27813470 11.88957340 4.31886840 17.75419290 11.74059080 4.84277415 18.56342100 10.03637700 6.70121730 18.87355080 14.33281840 4.72888020 20.44367730 15.43062660 6.60704400 12.05885280 9.43229200 6.22165740 10.64880870 9.15576960 8.80839090 13.82534520 11.14442460 5.26959705 17.42766840 7.44099820 6.56812875 17.77259760 7.74025300 9.46499835 17.89066080 5.19993120 4.67224320 6.39502260 9.93028560 6.00086475 6.98065470 11.51833960 5.48493645 7.97242530 10.82664140 2.56666920 8.14667850 7.43674640 5.38144545 9.25352820 7.51621020 3.99386910 7.49973420 7.55801020 3.72409065 3.60028650 9.20260560 2.89281780 3.92965770 8.72530200 4.57674555 5.06648850 8.27898780 3.29019180 5.51852850 11.65303760 1.84927770 3.42960780 11.63965300 4.71006060 11.54520900 11.13421420 4.27145340 11.08056540 11.92452520 6.55776600 14.47116270 8.57145300 6.33116310 13.76567820 8.87052020 4.05015780 10.56286230 7.37571520 6.92381025 12.71858940 7.71432780 8.09431005 9.70438950 9.49243400 8.62916925 11.13711600 9.77261100 9.45465090 14.82763980 11.31326140 4.86982665 13.63675290 11.62297580 6.15738375 19.00166940 12.84851860 8.13810795 20.32369350 12.52994340 6.91199880 18.11739600 12.52004440 4.39672890 16.51256670 11.65913260 8.54629725 16.22708880 10.70239200 7.00389870 15.89342850 12.53007860 7.06049760 17.54612160 16.55772960 6.61934490 17.62925130 15.66559600 8.15464470 16.60290750 15.07262600 6.83332245 19.09929870 15.07820640 4.15326900 20.43664440 16.10149680 7.30383315 19.13540340 8.37610720 4.83178410 19.97929860 8.06440200 7.11883875 15.59065290 5.81370320 5.73024405 16.59582090 7.31632420 4.04765085 15.60325710 8.36122520 8.31799635 16.17290790 5.97928480 8.33924055 17.94220080 8.71777600 9.69687465 18.57846990 7.16603260 9.67827375 18.62859030 5.42270540 4.00901775 18.17484090 4.44222800 5.28593175 -------------------------------------------------------------------------------------------------------- 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 563046. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8014. 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 2412 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447424E+04 (-0.4424031E+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 = 15486.67284174 -Hartree energ DENC = -21005.66169984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27688524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03141838 eigenvalues EBANDS = -1103.74580857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.42358913 eV energy without entropy = 1447.39217075 energy(sigma->0) = 1447.41311633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1208490E+04 (-0.1134883E+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 = 15486.67284174 -Hartree energ DENC = -21005.66169984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27688524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01650335 eigenvalues EBANDS = -2312.22106636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 238.93341631 eV energy without entropy = 238.91691297 energy(sigma->0) = 238.92791520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5992718E+03 (-0.5949822E+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 = 15486.67284174 -Hartree energ DENC = -21005.66169984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27688524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02818769 eigenvalues EBANDS = -2911.50457533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.33840831 eV energy without entropy = -360.36659601 energy(sigma->0) = -360.34780421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7147183E+02 (-0.7122283E+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 = 15486.67284174 -Hartree energ DENC = -21005.66169984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27688524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01892906 eigenvalues EBANDS = -2982.96715023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.81024185 eV energy without entropy = -431.82917090 energy(sigma->0) = -431.81655153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1625615E+01 (-0.1622470E+01) number of electron 184.0000028 magnetization augmentation part 8.2650801 magnetization Broyden mixing: rms(total) = 0.42518E+01 rms(broyden)= 0.42493E+01 rms(prec ) = 0.44112E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21005.66169984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27688524 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01905415 eigenvalues EBANDS = -2984.59289073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.43585726 eV energy without entropy = -433.45491141 energy(sigma->0) = -433.44220864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4549389E+02 (-0.1481612E+02) number of electron 184.0000032 magnetization augmentation part 6.3613840 magnetization Broyden mixing: rms(total) = 0.20777E+01 rms(broyden)= 0.20769E+01 rms(prec ) = 0.21158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 1.1466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21432.85390328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.40383557 PAW double counting = 10117.21891933 -9971.70833170 entropy T*S EENTRO = 0.05537214 eigenvalues EBANDS = -2531.97240376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.94196436 eV energy without entropy = -387.99733650 energy(sigma->0) = -387.96042174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3382364E+01 (-0.1324991E+01) number of electron 184.0000034 magnetization augmentation part 6.0838892 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 1.2824 1.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21574.08171560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.38822051 PAW double counting = 14985.26437521 -14840.45225705 entropy T*S EENTRO = 0.03584329 eigenvalues EBANDS = -2394.62861384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.55960013 eV energy without entropy = -384.59544342 energy(sigma->0) = -384.57154790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1456313E+01 (-0.2601550E+00) number of electron 184.0000033 magnetization augmentation part 6.1734129 magnetization Broyden mixing: rms(total) = 0.43624E+00 rms(broyden)= 0.43616E+00 rms(prec ) = 0.45541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 2.2407 1.0685 1.0685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21649.40400081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38629426 PAW double counting = 17227.53497989 -17082.94224233 entropy T*S EENTRO = 0.03927353 eigenvalues EBANDS = -2321.63213895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10328708 eV energy without entropy = -383.14256061 energy(sigma->0) = -383.11637826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5219619E+00 (-0.1522693E+00) number of electron 184.0000033 magnetization augmentation part 6.1487117 magnetization Broyden mixing: rms(total) = 0.13653E+00 rms(broyden)= 0.13639E+00 rms(prec ) = 0.15510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 2.2700 1.1310 0.9328 0.9328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21730.76164499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41369520 PAW double counting = 18877.44589602 -18733.14519808 entropy T*S EENTRO = 0.01891303 eigenvalues EBANDS = -2243.46753365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58132514 eV energy without entropy = -382.60023816 energy(sigma->0) = -382.58762948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9796209E-01 (-0.1677575E-01) number of electron 184.0000033 magnetization augmentation part 6.1393702 magnetization Broyden mixing: rms(total) = 0.11303E+00 rms(broyden)= 0.11296E+00 rms(prec ) = 0.13159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2512 2.2470 1.2286 0.8631 0.9586 0.9586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21749.41642702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90801141 PAW double counting = 18954.40560256 -18810.07895771 entropy T*S EENTRO = 0.05207768 eigenvalues EBANDS = -2225.26821732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.48336304 eV energy without entropy = -382.53544073 energy(sigma->0) = -382.50072227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5565074E-02 (-0.6464634E-01) number of electron 184.0000033 magnetization augmentation part 6.1411535 magnetization Broyden mixing: rms(total) = 0.89674E-01 rms(broyden)= 0.89479E-01 rms(prec ) = 0.10430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 2.2767 1.3804 1.0020 1.0020 0.6753 0.6753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21761.73151524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11133558 PAW double counting = 18960.68088774 -18816.31429628 entropy T*S EENTRO = 0.04057707 eigenvalues EBANDS = -2213.17933416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.47779797 eV energy without entropy = -382.51837504 energy(sigma->0) = -382.49132366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3728219E-01 (-0.6213712E-02) number of electron 184.0000033 magnetization augmentation part 6.1377184 magnetization Broyden mixing: rms(total) = 0.74539E-01 rms(broyden)= 0.74496E-01 rms(prec ) = 0.88296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 2.2199 1.5031 1.0670 1.0670 0.8513 0.6133 0.6133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21773.33517597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37344045 PAW double counting = 18992.40054527 -18848.01459204 entropy T*S EENTRO = 0.05617802 eigenvalues EBANDS = -2201.83545884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44051578 eV energy without entropy = -382.49669380 energy(sigma->0) = -382.45924179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1605159E-01 (-0.3499235E-02) number of electron 184.0000033 magnetization augmentation part 6.1338852 magnetization Broyden mixing: rms(total) = 0.50373E-01 rms(broyden)= 0.50343E-01 rms(prec ) = 0.63326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2011 2.2936 2.2936 1.0891 1.0891 0.7088 0.7088 0.7131 0.7131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21782.35199249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50838569 PAW double counting = 18973.91489703 -18829.50410543 entropy T*S EENTRO = 0.05366061 eigenvalues EBANDS = -2192.95985695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42446419 eV energy without entropy = -382.47812479 energy(sigma->0) = -382.44235106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1255128E-01 (-0.2373620E-02) number of electron 184.0000033 magnetization augmentation part 6.1319353 magnetization Broyden mixing: rms(total) = 0.31322E-01 rms(broyden)= 0.31155E-01 rms(prec ) = 0.41571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2180 2.5495 2.5495 1.1272 1.1272 0.8894 0.8894 0.6752 0.6752 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21800.56085246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76458226 PAW double counting = 18936.77066436 -18792.30968897 entropy T*S EENTRO = 0.05231215 eigenvalues EBANDS = -2175.04347759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41191291 eV energy without entropy = -382.46422506 energy(sigma->0) = -382.42935030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6948874E-03 (-0.1503996E-02) number of electron 184.0000033 magnetization augmentation part 6.1302687 magnetization Broyden mixing: rms(total) = 0.41988E-01 rms(broyden)= 0.41955E-01 rms(prec ) = 0.49242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2119 2.6919 2.6919 0.6990 0.6990 1.1334 1.1334 1.0123 0.7703 0.7703 0.5172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21812.95215626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95344995 PAW double counting = 18934.31886410 -18789.84055054 entropy T*S EENTRO = 0.05209673 eigenvalues EBANDS = -2162.85746934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41121803 eV energy without entropy = -382.46331476 energy(sigma->0) = -382.42858360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2357914E-02 (-0.1407782E-02) number of electron 184.0000032 magnetization augmentation part 6.1304237 magnetization Broyden mixing: rms(total) = 0.15504E-01 rms(broyden)= 0.15360E-01 rms(prec ) = 0.21736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1944 3.0208 2.5820 0.7109 0.7109 1.1175 1.1175 1.0069 0.8350 0.8350 0.6499 0.5522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21821.03010930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04277022 PAW double counting = 18925.88226332 -18781.39494681 entropy T*S EENTRO = 0.05306525 eigenvalues EBANDS = -2154.88116597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41357594 eV energy without entropy = -382.46664119 energy(sigma->0) = -382.43126436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5595580E-02 (-0.2855359E-03) number of electron 184.0000032 magnetization augmentation part 6.1298831 magnetization Broyden mixing: rms(total) = 0.11531E-01 rms(broyden)= 0.11524E-01 rms(prec ) = 0.16956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 3.7986 2.5271 1.3358 1.3358 0.7036 0.7036 1.1045 1.1045 0.7624 0.7624 0.7734 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21826.50747406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08989807 PAW double counting = 18916.65553674 -18772.16236649 entropy T*S EENTRO = 0.05291034 eigenvalues EBANDS = -2149.46222346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41917152 eV energy without entropy = -382.47208186 energy(sigma->0) = -382.43680830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1110995E-01 (-0.3784839E-03) number of electron 184.0000032 magnetization augmentation part 6.1286121 magnetization Broyden mixing: rms(total) = 0.90046E-02 rms(broyden)= 0.89933E-02 rms(prec ) = 0.11734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 4.5885 2.4498 2.1922 1.0850 1.0850 1.0605 1.0605 0.7014 0.7014 0.6899 0.6899 0.6620 0.5240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21837.13279283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17307870 PAW double counting = 18903.22932630 -18758.72937974 entropy T*S EENTRO = 0.05280511 eigenvalues EBANDS = -2138.93786635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43028147 eV energy without entropy = -382.48308659 energy(sigma->0) = -382.44788318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7692716E-02 (-0.1975625E-03) number of electron 184.0000032 magnetization augmentation part 6.1292991 magnetization Broyden mixing: rms(total) = 0.15468E-01 rms(broyden)= 0.15433E-01 rms(prec ) = 0.17232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 4.9425 2.4308 2.4308 0.7031 0.7031 1.1404 0.9924 0.9924 0.8790 0.8790 0.7179 0.7179 0.5225 0.4477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21842.05066523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20021302 PAW double counting = 18900.72304737 -18756.22333726 entropy T*S EENTRO = 0.05422656 eigenvalues EBANDS = -2134.05600599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43797419 eV energy without entropy = -382.49220075 energy(sigma->0) = -382.45604971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3661108E-02 (-0.6174854E-04) number of electron 184.0000032 magnetization augmentation part 6.1290811 magnetization Broyden mixing: rms(total) = 0.63243E-02 rms(broyden)= 0.62950E-02 rms(prec ) = 0.73612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 5.0667 2.4697 2.4697 0.7026 0.7026 1.0326 1.0326 1.1202 0.9626 0.9626 0.7875 0.7875 0.5249 0.4786 0.4786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21843.42496976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20171462 PAW double counting = 18900.63253701 -18756.13341642 entropy T*S EENTRO = 0.05317752 eigenvalues EBANDS = -2132.68522560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44163530 eV energy without entropy = -382.49481282 energy(sigma->0) = -382.45936114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4476658E-02 (-0.2574644E-04) number of electron 184.0000032 magnetization augmentation part 6.1293437 magnetization Broyden mixing: rms(total) = 0.58867E-02 rms(broyden)= 0.58849E-02 rms(prec ) = 0.68759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 5.6724 2.5687 2.5687 2.1454 0.7022 0.7022 1.1241 1.1241 0.8661 0.8661 0.9568 0.9568 0.7018 0.7018 0.4974 0.4314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21844.25026550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19741070 PAW double counting = 18904.62436257 -18760.12538409 entropy T*S EENTRO = 0.05353708 eigenvalues EBANDS = -2131.86032006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44611196 eV energy without entropy = -382.49964904 energy(sigma->0) = -382.46395765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8452573E-02 (-0.7255934E-04) number of electron 184.0000032 magnetization augmentation part 6.1292408 magnetization Broyden mixing: rms(total) = 0.33710E-02 rms(broyden)= 0.33536E-02 rms(prec ) = 0.38835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 6.6265 2.9564 2.2022 2.2022 0.7019 0.7019 1.0387 1.0387 1.1395 1.1395 0.8439 0.8439 0.9128 0.7077 0.6581 0.4977 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21845.95082675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18581101 PAW double counting = 18909.81824043 -18765.31813103 entropy T*S EENTRO = 0.05312069 eigenvalues EBANDS = -2130.15732621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45456453 eV energy without entropy = -382.50768522 energy(sigma->0) = -382.47227143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1723312E-02 (-0.1129191E-04) number of electron 184.0000032 magnetization augmentation part 6.1292432 magnetization Broyden mixing: rms(total) = 0.23766E-02 rms(broyden)= 0.23702E-02 rms(prec ) = 0.28188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 7.0010 3.1657 2.3212 1.9031 1.1425 1.1425 1.2069 1.2069 0.7019 0.7019 0.8582 0.8582 0.8621 0.8621 0.7286 0.6537 0.4983 0.4291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21846.58242488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18647243 PAW double counting = 18909.20846164 -18764.70795570 entropy T*S EENTRO = 0.05337700 eigenvalues EBANDS = -2129.52876567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45628784 eV energy without entropy = -382.50966484 energy(sigma->0) = -382.47408017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1595626E-02 (-0.1025933E-04) number of electron 184.0000032 magnetization augmentation part 6.1288394 magnetization Broyden mixing: rms(total) = 0.30605E-02 rms(broyden)= 0.30515E-02 rms(prec ) = 0.34687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 7.4720 3.6112 2.2848 2.2848 1.2504 1.2504 1.2638 1.2638 0.7020 0.7020 0.9944 0.9944 0.8404 0.8404 0.7502 0.7502 0.6368 0.5002 0.4266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21846.80671936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18479852 PAW double counting = 18909.81074423 -18765.31058648 entropy T*S EENTRO = 0.05306060 eigenvalues EBANDS = -2129.30372831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45788347 eV energy without entropy = -382.51094406 energy(sigma->0) = -382.47557033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1933020E-02 (-0.1123144E-04) number of electron 184.0000032 magnetization augmentation part 6.1289333 magnetization Broyden mixing: rms(total) = 0.10395E-02 rms(broyden)= 0.10351E-02 rms(prec ) = 0.12172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5366 7.6638 4.0259 2.3645 2.3645 1.4408 1.4408 0.7020 0.7020 1.1442 1.1442 0.8954 0.8954 1.0375 0.8674 0.8674 0.8046 0.8046 0.6395 0.4995 0.4270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21846.94627814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17995028 PAW double counting = 18911.02823016 -18766.52793462 entropy T*S EENTRO = 0.05322147 eigenvalues EBANDS = -2129.16155297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45981649 eV energy without entropy = -382.51303795 energy(sigma->0) = -382.47755698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7488276E-03 (-0.2927749E-05) number of electron 184.0000032 magnetization augmentation part 6.1289116 magnetization Broyden mixing: rms(total) = 0.76213E-03 rms(broyden)= 0.76156E-03 rms(prec ) = 0.89377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5951 7.9642 4.6266 2.5292 2.5292 1.8720 1.3525 1.1639 1.1639 0.7020 0.7020 1.1112 1.1112 1.0315 0.8406 0.8406 0.8222 0.7859 0.7859 0.6360 0.4996 0.4270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21847.01383571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17891142 PAW double counting = 18911.17500841 -18766.67476304 entropy T*S EENTRO = 0.05321201 eigenvalues EBANDS = -2129.09364575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46056531 eV energy without entropy = -382.51377733 energy(sigma->0) = -382.47830265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6237100E-03 (-0.3142763E-05) number of electron 184.0000032 magnetization augmentation part 6.1289464 magnetization Broyden mixing: rms(total) = 0.73587E-03 rms(broyden)= 0.73252E-03 rms(prec ) = 0.83380E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 8.1902 5.0862 2.6182 2.6182 1.8302 1.1989 1.1989 0.7020 0.7020 1.1957 1.1957 1.2035 1.2035 0.8472 0.8472 0.8672 0.8672 0.7525 0.7525 0.6334 0.4996 0.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21847.05849383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17797875 PAW double counting = 18910.36072567 -18765.86042467 entropy T*S EENTRO = 0.05328193 eigenvalues EBANDS = -2129.04880421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46118902 eV energy without entropy = -382.51447095 energy(sigma->0) = -382.47894967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1600527E-03 (-0.4991855E-06) number of electron 184.0000032 magnetization augmentation part 6.1288888 magnetization Broyden mixing: rms(total) = 0.29684E-03 rms(broyden)= 0.29485E-03 rms(prec ) = 0.35019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6240 8.3602 5.3361 2.6803 2.6803 1.7204 1.5500 1.5500 1.1060 1.1060 0.7020 0.7020 1.1123 1.1123 0.8337 0.8337 1.0187 1.0187 0.7835 0.7835 0.8018 0.6349 0.4996 0.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21847.08323591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17821234 PAW double counting = 18910.36958367 -18765.86934451 entropy T*S EENTRO = 0.05322525 eigenvalues EBANDS = -2129.02433725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46134908 eV energy without entropy = -382.51457433 energy(sigma->0) = -382.47909083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1088475E-03 (-0.3199611E-06) number of electron 184.0000032 magnetization augmentation part 6.1289004 magnetization Broyden mixing: rms(total) = 0.29798E-03 rms(broyden)= 0.29759E-03 rms(prec ) = 0.34254E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6722 8.5669 5.7785 3.2410 2.3954 2.2641 1.6316 1.6316 1.1592 1.1592 0.7020 0.7020 1.1029 1.1029 1.1653 0.8451 0.8451 0.9443 0.9042 0.9042 0.7640 0.7640 0.6340 0.4996 0.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21847.10454158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17826258 PAW double counting = 18910.29780076 -18765.79757361 entropy T*S EENTRO = 0.05325382 eigenvalues EBANDS = -2129.00320724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46145792 eV energy without entropy = -382.51471175 energy(sigma->0) = -382.47920920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8130004E-04 (-0.2781383E-06) number of electron 184.0000032 magnetization augmentation part 6.1289051 magnetization Broyden mixing: rms(total) = 0.16202E-03 rms(broyden)= 0.16191E-03 rms(prec ) = 0.18412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6788 8.5618 5.9917 3.3717 2.3828 2.3828 1.8041 1.8041 1.1399 1.1399 0.7020 0.7020 1.1077 1.1077 1.1603 1.1603 0.8421 0.8421 0.9568 0.9568 0.7719 0.7719 0.7486 0.6338 0.4996 0.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21847.11699863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17830410 PAW double counting = 18910.20914723 -18765.70893735 entropy T*S EENTRO = 0.05324400 eigenvalues EBANDS = -2128.99084591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46153922 eV energy without entropy = -382.51478323 energy(sigma->0) = -382.47928723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2715441E-04 (-0.1139448E-06) number of electron 184.0000032 magnetization augmentation part 6.1289068 magnetization Broyden mixing: rms(total) = 0.13556E-03 rms(broyden)= 0.13552E-03 rms(prec ) = 0.15185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6920 8.5949 6.1953 3.8395 2.5870 2.2169 1.7088 1.7088 1.6763 1.1527 1.1527 0.7020 0.7020 1.0838 1.0838 1.1088 1.1088 0.8414 0.8414 0.9136 0.8233 0.8233 0.7827 0.7827 0.6343 0.4996 0.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21847.12079115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17827400 PAW double counting = 18910.19349793 -18765.69329168 entropy T*S EENTRO = 0.05324640 eigenvalues EBANDS = -2128.98704920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46156638 eV energy without entropy = -382.51481277 energy(sigma->0) = -382.47931518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1829076E-04 (-0.8801300E-07) number of electron 184.0000032 magnetization augmentation part 6.1288969 magnetization Broyden mixing: rms(total) = 0.84013E-04 rms(broyden)= 0.83779E-04 rms(prec ) = 0.91156E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6898 8.6676 6.4026 4.0358 2.5170 2.5170 1.8488 1.4186 1.4186 1.1722 1.1722 0.7020 0.7020 1.1538 1.1538 1.2070 1.2070 0.8408 0.8408 1.0392 0.8655 0.8655 0.7684 0.7684 0.7805 0.6338 0.4996 0.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21847.12774102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17832028 PAW double counting = 18910.10344585 -18765.60322680 entropy T*S EENTRO = 0.05324020 eigenvalues EBANDS = -2128.98017051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46158467 eV energy without entropy = -382.51482486 energy(sigma->0) = -382.47933140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4640529E-05 (-0.2866432E-07) number of electron 184.0000032 magnetization augmentation part 6.1288969 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15486.67284174 -Hartree energ DENC = -21847.12994801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17832711 PAW double counting = 18910.09758240 -18765.59736048 entropy T*S EENTRO = 0.05323646 eigenvalues EBANDS = -2128.97797413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46158931 eV energy without entropy = -382.51482577 energy(sigma->0) = -382.47933480 -------------------------------------------------------------------------------------------------------- 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 -57.5016 2 -57.3766 3 -57.9243 4 -57.7312 5 -57.5677 6 -58.1258 7 -92.9715 8 -93.4545 9 -92.9713 10 -92.8210 11 -92.7661 12 -93.1737 13 -93.6956 14 -93.1180 15 -92.8026 16 -92.7518 17 -79.3097 18 -79.5999 19 -80.3797 20 -80.1904 21 -79.6361 22 -79.8288 23 -80.5362 24 -80.3329 25 -71.9050 26 -72.1553 27 -72.2248 28 -71.9244 29 -72.1476 30 -72.2834 31 -41.6448 32 -41.5404 33 -43.3700 34 -41.1744 35 -41.1380 36 -41.2398 37 -41.7202 38 -41.7589 39 -41.6925 40 -44.7199 41 -44.6618 42 -39.6110 43 -39.7605 44 -39.8127 45 -40.0156 46 -39.6020 47 -39.7542 48 -42.8408 49 -42.8715 50 -42.1769 51 -42.8647 52 -41.9246 53 -41.7719 54 -43.8046 55 -41.4139 56 -41.2718 57 -41.3755 58 -41.8879 59 -41.9033 60 -41.8370 61 -44.8809 62 -44.7982 63 -39.8459 64 -39.7659 65 -39.8366 66 -39.7854 67 -39.7146 68 -39.7736 69 -42.8891 70 -42.9509 71 -43.0055 72 -43.0375 E-fermi : -5.1604 XC(G=0): -1.0196 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1121 2.00000 2 -24.9610 2.00000 3 -24.5840 2.00000 4 -24.4076 2.00000 5 -24.2598 2.00000 6 -24.0035 2.00000 7 -23.7199 2.00000 8 -23.4701 2.00000 9 -20.4892 2.00000 10 -20.4706 2.00000 11 -20.3136 2.00000 12 -20.1738 2.00000 13 -19.5090 2.00000 14 -19.3421 2.00000 15 -17.4196 2.00000 16 -17.1828 2.00000 17 -16.9297 2.00000 18 -16.6524 2.00000 19 -16.3924 2.00000 20 -16.2304 2.00000 21 -13.7537 2.00000 22 -13.5396 2.00000 23 -13.4320 2.00000 24 -13.1559 2.00000 25 -12.7469 2.00000 26 -12.7401 2.00000 27 -12.5882 2.00000 28 -12.4617 2.00000 29 -12.3253 2.00000 30 -12.0880 2.00000 31 -11.7728 2.00000 32 -11.5331 2.00000 33 -11.4276 2.00000 34 -11.3409 2.00000 35 -11.2689 2.00000 36 -11.1063 2.00000 37 -10.5358 2.00000 38 -10.4436 2.00000 39 -10.4116 2.00000 40 -10.1283 2.00000 41 -10.1021 2.00000 42 -9.9363 2.00000 43 -9.8821 2.00000 44 -9.8029 2.00000 45 -9.7385 2.00000 46 -9.6618 2.00000 47 -9.5695 2.00000 48 -9.5492 2.00000 49 -9.4942 2.00000 50 -9.3601 2.00000 51 -9.2167 2.00000 52 -9.1619 2.00000 53 -9.0717 2.00000 54 -9.0529 2.00000 55 -8.9915 2.00000 56 -8.8800 2.00000 57 -8.8543 2.00000 58 -8.6433 2.00000 59 -8.6002 2.00000 60 -8.5540 2.00000 61 -8.4914 2.00000 62 -8.2791 2.00000 63 -8.2363 2.00000 64 -8.1523 2.00000 65 -8.0855 2.00000 66 -8.0071 2.00000 67 -7.9582 2.00000 68 -7.8826 2.00000 69 -7.7753 2.00000 70 -7.7329 2.00000 71 -7.5281 2.00000 72 -7.4615 2.00000 73 -7.3945 2.00000 74 -7.3180 2.00000 75 -7.1820 2.00000 76 -7.1378 2.00000 77 -7.0809 2.00000 78 -6.9765 2.00000 79 -6.9059 2.00000 80 -6.8431 2.00000 81 -6.8231 2.00000 82 -6.6559 2.00000 83 -6.5681 2.00000 84 -6.4745 2.00000 85 -6.0769 2.00000 86 -5.9924 2.00000 87 -5.8738 2.00001 88 -5.6601 2.00233 89 -5.3912 2.06923 90 -5.3730 2.06097 91 -5.3317 2.00629 92 -5.2852 1.86118 93 -0.8569 -0.00000 94 -0.7232 -0.00000 95 -0.4326 -0.00000 96 -0.2701 -0.00000 97 -0.2084 -0.00000 98 -0.1230 -0.00000 99 -0.0726 -0.00000 100 -0.0028 -0.00000 101 0.1362 -0.00000 102 0.1867 0.00000 103 0.2516 0.00000 104 0.3320 0.00000 105 0.3816 0.00000 106 0.4096 0.00000 107 0.5105 0.00000 108 0.5245 0.00000 109 0.5549 0.00000 110 0.6071 0.00000 111 0.6341 0.00000 112 0.6850 0.00000 113 0.7003 0.00000 114 0.7177 0.00000 115 0.7730 0.00000 116 0.7946 0.00000 117 0.8138 0.00000 118 0.8298 0.00000 119 0.8491 0.00000 120 0.8945 0.00000 121 0.9042 0.00000 122 0.9335 0.00000 123 0.9769 0.00000 124 1.0286 0.00000 125 1.0564 0.00000 126 1.0856 0.00000 127 1.1117 0.00000 128 1.1252 0.00000 129 1.1611 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 10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.530 17.991 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005 0.003 0.004 0.001 -4.309 0.001 -0.003 8.433 -0.002 -0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.425 -0.004 -0.005 8.437 -0.003 0.005 -18.644 0.005 -0.010 -0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.636 0.003 0.004 0.005 0.005 -0.002 8.425 -0.010 0.003 -18.622 total augmentation occupancy for first ion, spin component: 1 7.280 -3.089 0.094 0.198 -0.031 0.014 0.031 -0.005 -3.089 1.338 -0.071 -0.157 0.033 -0.008 -0.017 0.003 0.094 -0.071 1.591 -0.001 -0.006 0.138 -0.003 0.005 0.198 -0.157 -0.001 1.588 0.003 -0.003 0.132 -0.002 -0.031 0.033 -0.006 0.003 1.609 0.005 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.005 -0.002 0.125 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 4630.61341 4834.25284 6021.79414 658.69897 -504.37837 1115.71123 Hartree 6597.08874 6954.84437 8295.20309 602.64115 -437.58144 1102.35093 E(xc) -723.50750 -723.98118 -723.86550 0.09878 -0.33654 -0.18480 Local -13214.44383-13779.31987-16289.79356 -1262.72055 921.58654 -2225.02537 n-local -64.56167 -61.47290 -62.06561 -1.81224 1.40346 -2.22205 augment 10.78854 10.22817 9.85326 -0.14797 1.33397 0.06650 Kinetic 2745.43787 2740.11508 2722.54018 5.88599 17.28083 12.01857 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.8216952 -12.5707396 -13.5712534 2.6441386 -0.6915388 2.7150081 in kB -1.0363765 -2.2378393 -2.4159505 0.4707088 -0.1231075 0.4833249 external PRESSURE = -1.8967221 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 ----------------------------------------------------------------------------------------------- 0.109E+03 -.313E+02 -.107E+03 -.108E+03 0.300E+02 0.103E+03 -.122E+01 0.132E+01 0.323E+01 -.115E-03 -.383E-04 0.284E-04 0.662E+02 0.185E+03 0.283E+02 -.658E+02 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-.297E+02 -.569E+02 -.571E+02 0.308E+02 0.636E+02 0.588E+02 -.111E+01 -.685E+01 -.170E+01 0.192E-04 0.111E-04 -.520E-04 -.785E+02 0.582E+02 -.466E+02 0.845E+02 -.624E+02 0.483E+02 -.575E+01 0.418E+01 -.161E+01 0.339E-04 -.358E-04 -.839E-04 -.719E+02 0.124E+02 0.656E+02 0.770E+02 -.108E+02 -.704E+02 -.515E+01 -.155E+01 0.478E+01 -.269E-03 -.355E-04 0.275E-03 -.365E+02 0.847E+02 -.323E+02 0.385E+02 -.902E+02 0.366E+02 -.195E+01 0.544E+01 -.431E+01 -.113E-03 0.333E-03 -.197E-03 ----------------------------------------------------------------------------------------------- 0.315E+02 -.530E+02 -.299E+02 -.199E-12 0.199E-12 0.369E-12 -.315E+02 0.530E+02 0.299E+02 0.222E-02 -.561E-02 -.121E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.73799 10.50299 5.12247 -0.087502 0.004156 -0.024872 8.30277 7.89792 4.39527 -0.025496 -0.017579 -0.016341 4.39662 9.07759 3.64314 -0.020406 -0.004925 -0.015971 19.28005 12.86181 7.06654 0.182675 0.030582 0.139052 16.53146 11.70637 7.43860 -0.416299 -0.684376 -0.605213 17.56950 15.54816 7.06133 0.126372 -0.090499 -0.025317 8.34757 9.76126 4.49344 -0.026942 0.028282 0.015176 5.34114 10.67233 3.91008 -0.014733 0.020770 -0.006161 11.06530 10.74369 5.62315 -0.248993 -0.047831 -0.078346 13.57876 9.37221 5.42860 0.431534 1.303482 0.506677 11.50526 8.38033 7.51821 -0.127143 -0.064275 -0.027301 18.09799 11.60028 6.46608 -0.288823 -0.387468 -0.347986 19.03360 14.57480 6.38077 0.113646 -0.052919 -0.013250 18.80437 8.47352 6.29442 0.156397 -0.279049 -0.136366 16.84519 6.45117 5.23961 -0.026980 0.116691 -0.043727 16.69880 7.36716 8.17385 0.124148 -0.072061 0.019596 8.73373 10.41417 3.02412 0.004280 -0.037526 0.012713 9.51259 10.19353 5.57642 -0.068232 0.076727 0.104142 6.07664 11.19971 2.49878 0.011506 -0.034718 0.053922 4.27813 11.88957 4.31887 0.041321 0.040204 -0.032162 17.75419 11.74059 4.84277 -0.217275 -0.440055 0.381131 18.56342 10.03638 6.70122 0.206758 0.374803 0.138805 18.87355 14.33282 4.72888 0.052326 0.026473 0.127975 20.44368 15.43063 6.60704 -0.053901 0.144966 -0.113948 12.05885 9.43229 6.22166 -0.576301 -0.210364 0.036561 10.64881 9.15577 8.80839 0.097604 -0.101972 -0.239006 13.82535 11.14442 5.26960 2.513417 -1.181038 -0.835956 17.42767 7.44100 6.56813 0.087531 0.155594 0.062647 17.77260 7.74025 9.46500 -0.143750 0.157879 -0.034219 17.89066 5.19993 4.67224 -0.025786 0.042897 -0.033041 6.39502 9.93029 6.00086 -0.013305 -0.003224 0.003162 6.98065 11.51834 5.48494 0.003677 -0.022114 -0.017621 7.97243 10.82664 2.56667 -0.028066 0.019875 -0.035052 8.14668 7.43675 5.38145 -0.005279 0.001846 0.016606 9.25353 7.51621 3.99387 0.009524 0.007026 -0.005518 7.49973 7.55801 3.72409 -0.007027 -0.026484 -0.012454 3.60029 9.20261 2.89282 0.007807 -0.007507 0.003393 3.92966 8.72530 4.57675 0.002475 0.005076 -0.004384 5.06649 8.27899 3.29019 -0.001052 -0.000042 -0.002739 5.51853 11.65304 1.84928 -0.038691 0.032971 -0.044598 3.42961 11.63965 4.71006 -0.080784 -0.027676 0.037936 11.54521 11.13421 4.27145 -0.295248 -0.025944 -0.012703 11.08057 11.92453 6.55777 0.033462 -0.166575 -0.101339 14.47116 8.57145 6.33116 0.088848 0.078587 -0.158623 13.76568 8.87052 4.05016 -0.225427 -0.201164 -0.251423 10.56286 7.37572 6.92381 0.060566 0.051578 0.165282 12.71859 7.71433 8.09431 -0.114747 0.079769 -0.077767 9.70439 9.49243 8.62917 0.029285 0.013837 0.035530 11.13712 9.77261 9.45465 -0.018201 -0.017448 -0.026932 14.82764 11.31326 4.86983 -2.080025 0.313212 0.976432 13.63675 11.62298 6.15738 0.634769 0.120906 -0.155528 19.00167 12.84852 8.13811 0.520278 0.168014 0.022366 20.32369 12.52994 6.91200 -0.083648 0.257430 0.175382 18.11740 12.52004 4.39673 0.138227 0.423201 -0.074660 16.51257 11.65913 8.54630 0.199543 -0.029587 -0.473606 16.22709 10.70239 7.00390 -0.822119 0.844894 0.721685 15.89343 12.53008 7.06050 -0.036938 -0.416447 0.199907 17.54612 16.55773 6.61934 0.025423 -0.029443 -0.004137 17.62925 15.66560 8.15464 0.013425 -0.011077 0.005696 16.60291 15.07263 6.83332 0.074848 -0.046844 -0.014094 19.09930 15.07821 4.15327 0.007873 0.085395 -0.085073 20.43664 16.10150 7.30383 0.050462 0.126259 0.053005 19.13540 8.37611 4.83178 -0.019788 -0.047160 0.113249 19.97930 8.06440 7.11884 -0.011329 -0.109901 -0.047765 15.59065 5.81370 5.73024 -0.001573 -0.013018 0.008355 16.59582 7.31632 4.04765 0.008552 -0.040410 0.041627 15.60326 8.36123 8.31800 -0.048524 0.040751 -0.016757 16.17291 5.97928 8.33924 0.022816 0.017688 0.001559 17.94220 8.71778 9.69687 0.018828 -0.121367 0.010342 18.57847 7.16603 9.67827 0.167494 -0.074621 0.033677 18.62859 5.42271 4.00902 0.009490 0.005180 -0.012483 18.17484 4.44223 5.28593 0.023148 -0.072292 0.040852 ----------------------------------------------------------------------------------- total drift: -0.027157 0.022511 0.005863 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.4615893098 eV energy without entropy= -382.5148257737 energy(sigma->0) = -382.47933480 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.180 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.673 1.505 0.013 2.192 5 0.669 1.494 0.016 2.180 6 0.671 1.499 0.017 2.187 7 0.668 0.965 0.337 1.970 8 0.673 0.960 0.318 1.951 9 0.680 0.960 0.268 1.908 10 0.685 0.980 0.228 1.894 11 0.677 0.972 0.230 1.880 12 0.669 0.976 0.348 1.993 13 0.671 0.955 0.316 1.942 14 0.672 0.964 0.278 1.915 15 0.679 0.980 0.236 1.894 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.237 2.973 0.005 4.216 19 1.242 2.954 0.010 4.205 20 1.245 2.946 0.010 4.201 21 1.242 2.954 0.010 4.206 22 1.233 2.986 0.004 4.223 23 1.243 2.951 0.010 4.204 24 1.246 2.945 0.011 4.201 25 0.974 2.206 0.006 3.186 26 0.963 2.231 0.014 3.208 27 0.979 2.153 0.014 3.146 28 0.974 2.190 0.006 3.170 29 0.961 2.243 0.014 3.218 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 0.160 33 0.149 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 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.151 0.001 0.000 0.151 43 0.151 0.001 0.000 0.151 44 0.151 0.001 0.000 0.151 45 0.152 0.001 0.000 0.153 46 0.151 0.001 0.000 0.152 47 0.150 0.001 0.000 0.151 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.144 0.003 0.000 0.147 51 0.159 0.004 0.000 0.164 52 0.158 0.002 0.000 0.161 53 0.157 0.002 0.000 0.160 54 0.152 0.006 0.000 0.158 55 0.159 0.002 0.000 0.161 56 0.155 0.002 0.000 0.157 57 0.160 0.002 0.000 0.162 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.151 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 0.152 69 0.160 0.004 0.000 0.165 70 0.162 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.72 3.04 91.85 total amount of memory used by VASP MPI-rank0 563046. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8014. 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): 716.424 User time (sec): 643.765 System time (sec): 72.659 Elapsed time (sec): 716.785 Maximum memory used (kb): 1305064. Average memory used (kb): N/A Minor page faults: 382915 Major page faults: 0 Voluntary context switches: 12002