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 06:29:20 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 0.217 0.529 0.322- 31 1.09 32 1.11 8 1.80 7 1.84 2 0.267 0.393 0.284- 34 1.09 36 1.09 35 1.10 7 1.85 3 0.138 0.456 0.231- 39 1.10 37 1.11 38 1.12 8 1.87 4 0.662 0.650 0.483- 53 1.08 52 1.15 12 1.68 13 1.86 5 0.593 0.592 0.583- 55 1.25 12 2.03 6 0.594 0.780 0.479- 60 1.11 58 1.12 59 1.12 13 1.93 7 0.268 0.485 0.284- 18 1.66 17 1.73 1 1.84 2 1.85 8 0.172 0.534 0.244- 20 1.64 19 1.65 1 1.80 3 1.87 9 0.359 0.545 0.366- 42 1.40 43 1.42 51 1.51 18 1.65 25 1.73 10 0.427 0.459 0.313- 45 1.50 25 1.86 11 0.375 0.420 0.491- 46 1.50 47 1.51 25 1.74 26 1.74 12 0.626 0.586 0.466- 22 1.68 4 1.68 5 2.03 21 2.17 13 0.645 0.731 0.433- 24 1.68 23 1.71 4 1.86 6 1.93 14 0.639 0.423 0.441- 63 1.51 64 1.52 22 1.71 28 1.77 15 0.570 0.324 0.361- 65 1.46 66 1.50 30 1.72 28 1.85 16 0.564 0.365 0.559- 67 1.52 68 1.54 28 1.73 29 1.75 17 0.275 0.493 0.170- 33 1.18 7 1.73 18 0.308 0.517 0.349- 9 1.65 7 1.66 19 0.193 0.564 0.151- 40 1.02 8 1.65 20 0.137 0.587 0.290- 41 1.02 8 1.64 21 0.579 0.595 0.357- 54 1.21 12 2.17 22 0.642 0.506 0.468- 12 1.68 14 1.71 23 0.651 0.711 0.323- 61 1.02 13 1.71 24 0.688 0.783 0.451- 62 0.92 13 1.68 25 0.387 0.475 0.405- 9 1.73 11 1.74 10 1.86 26 0.342 0.455 0.575- 48 0.99 49 1.05 11 1.74 27 0.403 0.570 0.246- 42 0.98 51 1.13 28 0.589 0.377 0.456- 16 1.73 14 1.77 15 1.85 29 0.600 0.385 0.647- 70 1.05 69 1.09 16 1.75 30 0.602 0.261 0.317- 71 0.98 72 1.06 15 1.72 31 0.206 0.500 0.379- 1 1.09 32 0.229 0.579 0.342- 1 1.11 33 0.257 0.543 0.148- 17 1.18 34 0.260 0.364 0.344- 2 1.09 35 0.298 0.369 0.260- 2 1.10 36 0.240 0.380 0.238- 2 1.09 37 0.112 0.467 0.180- 3 1.11 38 0.121 0.443 0.295- 3 1.12 39 0.158 0.412 0.208- 3 1.10 40 0.171 0.589 0.110- 19 1.02 41 0.106 0.572 0.308- 20 1.02 42 0.377 0.563 0.284- 27 0.98 9 1.40 43 0.360 0.599 0.428- 9 1.42 44 0.474 0.444 0.393- 45 0.442 0.416 0.236- 10 1.50 46 0.345 0.370 0.446- 11 1.50 47 0.417 0.386 0.520- 11 1.51 48 0.313 0.473 0.558- 26 0.99 49 0.357 0.492 0.614- 26 1.05 50 0.484 0.541 0.304- 51 0.390 0.589 0.312- 27 1.13 9 1.51 52 0.648 0.643 0.553- 4 1.15 53 0.697 0.641 0.473- 4 1.08 54 0.607 0.617 0.309- 21 1.21 55 0.578 0.604 0.659- 5 1.25 56 0.612 0.506 0.553- 57 0.552 0.614 0.511- 58 0.593 0.831 0.450- 6 1.12 59 0.597 0.786 0.554- 6 1.12 60 0.560 0.759 0.470- 6 1.11 61 0.647 0.752 0.283- 23 1.02 62 0.690 0.808 0.502- 24 0.92 63 0.647 0.422 0.342- 14 1.51 64 0.678 0.403 0.498- 14 1.52 65 0.529 0.295 0.392- 15 1.46 66 0.560 0.367 0.281- 15 1.50 67 0.524 0.409 0.578- 16 1.52 68 0.552 0.290 0.568- 16 1.54 69 0.606 0.438 0.655- 29 1.09 70 0.630 0.360 0.664- 29 1.05 71 0.625 0.270 0.272- 30 0.98 72 0.608 0.216 0.353- 30 1.06 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) 0.217120500 0.528559370 0.321614450 0.267110320 0.392988470 0.284485070 0.137970670 0.455735590 0.230812920 0.662020600 0.649586170 0.482635920 0.592552110 0.592477410 0.582507070 0.594452540 0.780022400 0.479429410 0.267873190 0.485232140 0.284222770 0.171690990 0.533758570 0.243584300 0.358687810 0.544750400 0.365976390 0.426857270 0.458610800 0.312865410 0.374756690 0.419752500 0.490819180 0.626324910 0.586213450 0.465536440 0.644881320 0.730946370 0.433287690 0.638628500 0.423028740 0.441424360 0.570438450 0.324486740 0.361228160 0.564019530 0.364606420 0.558906050 0.275109720 0.493057390 0.170052090 0.307719030 0.516591180 0.349009580 0.193310810 0.564144540 0.150763750 0.136748610 0.586637610 0.290071580 0.578719630 0.594822470 0.356956120 0.642130630 0.505802860 0.467735690 0.651041750 0.711207110 0.322797100 0.687845680 0.782857030 0.450870930 0.386787910 0.475116390 0.404708000 0.342375880 0.454719680 0.575070780 0.403232630 0.569557560 0.246338760 0.588938830 0.376530900 0.456142270 0.599938280 0.384543260 0.646730670 0.602049060 0.261100680 0.316867340 0.205603210 0.499834230 0.379306630 0.228839470 0.578889890 0.342252980 0.257113720 0.542618500 0.147738130 0.260290580 0.363960110 0.344439670 0.297723190 0.369403890 0.259817650 0.240453920 0.380346660 0.237574830 0.112176000 0.467284500 0.179950630 0.120734700 0.442532900 0.294584860 0.157594630 0.412135130 0.208332410 0.171443310 0.588595920 0.110467520 0.105564410 0.571716600 0.308221650 0.376814810 0.562969980 0.283838530 0.359792890 0.598603990 0.427935530 0.473544280 0.443693840 0.392745000 0.441743140 0.415811230 0.236202510 0.345061380 0.369979870 0.445501720 0.417424260 0.385615200 0.519644170 0.312730840 0.472995420 0.558134460 0.356742630 0.492312870 0.614398680 0.484358640 0.541373150 0.304041220 0.389898560 0.588516940 0.312352200 0.647741950 0.642571860 0.552856670 0.697221060 0.641184600 0.472754110 0.607381400 0.617138090 0.308628250 0.578429770 0.603589820 0.659203010 0.612403730 0.505671980 0.553363930 0.551764980 0.614470060 0.511223710 0.592973400 0.831356160 0.449805330 0.596645580 0.786317650 0.553725760 0.560403370 0.759376570 0.469630100 0.647195520 0.752363600 0.283255480 0.689765930 0.808241720 0.501549820 0.647196360 0.421697290 0.342293450 0.678310540 0.402566790 0.497880940 0.528559080 0.295258550 0.391516010 0.560398490 0.366643930 0.280617660 0.523983480 0.408613800 0.578136780 0.552389300 0.289823900 0.568447850 0.606000640 0.438007170 0.655098350 0.629614830 0.359805690 0.664251750 0.624696240 0.269544870 0.271622880 0.607618360 0.216422800 0.353015510 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) 0.21712050 0.52855937 0.32161445 0.26711032 0.39298847 0.28448507 0.13797067 0.45573559 0.23081292 0.66202060 0.64958617 0.48263592 0.59255211 0.59247741 0.58250707 0.59445254 0.78002240 0.47942941 0.26787319 0.48523214 0.28422277 0.17169099 0.53375857 0.24358430 0.35868781 0.54475040 0.36597639 0.42685727 0.45861080 0.31286541 0.37475669 0.41975250 0.49081918 0.62632491 0.58621345 0.46553644 0.64488132 0.73094637 0.43328769 0.63862850 0.42302874 0.44142436 0.57043845 0.32448674 0.36122816 0.56401953 0.36460642 0.55890605 0.27510972 0.49305739 0.17005209 0.30771903 0.51659118 0.34900958 0.19331081 0.56414454 0.15076375 0.13674861 0.58663761 0.29007158 0.57871963 0.59482247 0.35695612 0.64213063 0.50580286 0.46773569 0.65104175 0.71120711 0.32279710 0.68784568 0.78285703 0.45087093 0.38678791 0.47511639 0.40470800 0.34237588 0.45471968 0.57507078 0.40323263 0.56955756 0.24633876 0.58893883 0.37653090 0.45614227 0.59993828 0.38454326 0.64673067 0.60204906 0.26110068 0.31686734 0.20560321 0.49983423 0.37930663 0.22883947 0.57888989 0.34225298 0.25711372 0.54261850 0.14773813 0.26029058 0.36396011 0.34443967 0.29772319 0.36940389 0.25981765 0.24045392 0.38034666 0.23757483 0.11217600 0.46728450 0.17995063 0.12073470 0.44253290 0.29458486 0.15759463 0.41213513 0.20833241 0.17144331 0.58859592 0.11046752 0.10556441 0.57171660 0.30822165 0.37681481 0.56296998 0.28383853 0.35979289 0.59860399 0.42793553 0.47354428 0.44369384 0.39274500 0.44174314 0.41581123 0.23620251 0.34506138 0.36997987 0.44550172 0.41742426 0.38561520 0.51964417 0.31273084 0.47299542 0.55813446 0.35674263 0.49231287 0.61439868 0.48435864 0.54137315 0.30404122 0.38989856 0.58851694 0.31235220 0.64774195 0.64257186 0.55285667 0.69722106 0.64118460 0.47275411 0.60738140 0.61713809 0.30862825 0.57842977 0.60358982 0.65920301 0.61240373 0.50567198 0.55336393 0.55176498 0.61447006 0.51122371 0.59297340 0.83135616 0.44980533 0.59664558 0.78631765 0.55372576 0.56040337 0.75937657 0.46963010 0.64719552 0.75236360 0.28325548 0.68976593 0.80824172 0.50154982 0.64719636 0.42169729 0.34229345 0.67831054 0.40256679 0.49788094 0.52855908 0.29525855 0.39151601 0.56039849 0.36664393 0.28061766 0.52398348 0.40861380 0.57813678 0.55238930 0.28982390 0.56844785 0.60600064 0.43800717 0.65509835 0.62961483 0.35980569 0.66425175 0.62469624 0.26954487 0.27162288 0.60761836 0.21642280 0.35301551 position of ions in cartesian coordinates (Angst): 6.51361500 10.57118740 4.82421675 8.01330960 7.85976940 4.26727605 4.13912010 9.11471180 3.46219380 19.86061800 12.99172340 7.23953880 17.77656330 11.84954820 8.73760605 17.83357620 15.60044800 7.19144115 8.03619570 9.70464280 4.26334155 5.15072970 10.67517140 3.65376450 10.76063430 10.89500800 5.48964585 12.80571810 9.17221600 4.69298115 11.24270070 8.39505000 7.36228770 18.78974730 11.72426900 6.98304660 19.34643960 14.61892740 6.49931535 19.15885500 8.46057480 6.62136540 17.11315350 6.48973480 5.41842240 16.92058590 7.29212840 8.38359075 8.25329160 9.86114780 2.55078135 9.23157090 10.33182360 5.23514370 5.79932430 11.28289080 2.26145625 4.10245830 11.73275220 4.35107370 17.36158890 11.89644940 5.35434180 19.26391890 10.11605720 7.01603535 19.53125250 14.22414220 4.84195650 20.63537040 15.65714060 6.76306395 11.60363730 9.50232780 6.07062000 10.27127640 9.09439360 8.62606170 12.09697890 11.39115120 3.69508140 17.66816490 7.53061800 6.84213405 17.99814840 7.69086520 9.70096005 18.06147180 5.22201360 4.75301010 6.16809630 9.99668460 5.68959945 6.86518410 11.57779780 5.13379470 7.71341160 10.85237000 2.21607195 7.80871740 7.27920220 5.16659505 8.93169570 7.38807780 3.89726475 7.21361760 7.60693320 3.56362245 3.36528000 9.34569000 2.69925945 3.62204100 8.85065800 4.41877290 4.72783890 8.24270260 3.12498615 5.14329930 11.77191840 1.65701280 3.16693230 11.43433200 4.62332475 11.30444430 11.25939960 4.25757795 10.79378670 11.97207980 6.41903295 14.20632840 8.87387680 5.89117500 13.25229420 8.31622460 3.54303765 10.35184140 7.39959740 6.68252580 12.52272780 7.71230400 7.79466255 9.38192520 9.45990840 8.37201690 10.70227890 9.84625740 9.21598020 14.53075920 10.82746300 4.56061830 11.69695680 11.77033880 4.68528300 19.43225850 12.85143720 8.29285005 20.91663180 12.82369200 7.09131165 18.22144200 12.34276180 4.62942375 17.35289310 12.07179640 9.88804515 18.37211190 10.11343960 8.30045895 16.55294940 12.28940120 7.66835565 17.78920200 16.62712320 6.74707995 17.89936740 15.72635300 8.30588640 16.81210110 15.18753140 7.04445150 19.41586560 15.04727200 4.24883220 20.69297790 16.16483440 7.52324730 19.41589080 8.43394580 5.13440175 20.34931620 8.05133580 7.46821410 15.85677240 5.90517100 5.87274015 16.81195470 7.33287860 4.20926490 15.71950440 8.17227600 8.67205170 16.57167900 5.79647800 8.52671775 18.18001920 8.76014340 9.82647525 18.88844490 7.19611380 9.96377625 18.74088720 5.39089740 4.07434320 18.22855080 4.32845600 5.29523265 -------------------------------------------------------------------------------------------------------- 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 563034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8002. 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 2403 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1409952E+04 (-0.4393902E+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 = 13932.51716436 -Hartree energ DENC = -19511.33657309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 420.37002257 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01989746 eigenvalues EBANDS = -1077.42887116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1409.95179741 eV energy without entropy = 1409.97169487 energy(sigma->0) = 1409.95842990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1174745E+04 (-0.1102889E+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 = 13932.51716436 -Hartree energ DENC = -19511.33657309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 420.37002257 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00659358 eigenvalues EBANDS = -2252.20013864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.20702097 eV energy without entropy = 235.20042739 energy(sigma->0) = 235.20482311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.5702353E+03 (-0.5645700E+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 = 13932.51716436 -Hartree energ DENC = -19511.33657309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 420.37002257 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2822.44039466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -335.02823282 eV energy without entropy = -335.03982863 energy(sigma->0) = -335.03209809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6676034E+02 (-0.6609616E+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 = 13932.51716436 -Hartree energ DENC = -19511.33657309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 420.37002257 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03273596 eigenvalues EBANDS = -2889.22187052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.78856853 eV energy without entropy = -401.82130449 energy(sigma->0) = -401.79948052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1657971E+01 (-0.1651762E+01) number of electron 183.9999886 magnetization augmentation part 7.8973172 magnetization Broyden mixing: rms(total) = 0.40654E+01 rms(broyden)= 0.40629E+01 rms(prec ) = 0.42244E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -19511.33657309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 420.37002257 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04968329 eigenvalues EBANDS = -2890.89678872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.44653940 eV energy without entropy = -403.49622269 energy(sigma->0) = -403.46310050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4151412E+02 (-0.1486044E+02) number of electron 183.9999909 magnetization augmentation part 5.8391173 magnetization Broyden mixing: rms(total) = 0.20345E+01 rms(broyden)= 0.20335E+01 rms(prec ) = 0.20747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 1.0621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -19911.60176818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.96786504 PAW double counting = 9711.93292217 -9565.80575222 entropy T*S EENTRO = 0.01379269 eigenvalues EBANDS = -2468.19835364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.93242418 eV energy without entropy = -361.94621687 energy(sigma->0) = -361.93702174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3143309E+01 (-0.1478166E+01) number of electron 183.9999906 magnetization augmentation part 5.7426107 magnetization Broyden mixing: rms(total) = 0.10580E+01 rms(broyden)= 0.10576E+01 rms(prec ) = 0.10876E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 1.0492 1.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20006.91846393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.40377241 PAW double counting = 13620.29566946 -13474.29548907 entropy T*S EENTRO = 0.05034751 eigenvalues EBANDS = -2375.08382157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.78911523 eV energy without entropy = -358.83946273 energy(sigma->0) = -358.80589773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1126815E+01 (-0.8930856E+00) number of electron 183.9999906 magnetization augmentation part 5.7328794 magnetization Broyden mixing: rms(total) = 0.57412E+00 rms(broyden)= 0.57368E+00 rms(prec ) = 0.60261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 1.8636 1.1520 0.7229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20082.46591136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.30247992 PAW double counting = 15651.68327709 -15505.95574696 entropy T*S EENTRO = 0.01222928 eigenvalues EBANDS = -2301.99749860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.66230068 eV energy without entropy = -357.67452996 energy(sigma->0) = -357.66637711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7829186E+00 (-0.2184331E+00) number of electron 183.9999906 magnetization augmentation part 5.7493560 magnetization Broyden mixing: rms(total) = 0.18263E+00 rms(broyden)= 0.18230E+00 rms(prec ) = 0.20072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 2.2479 1.0507 1.0507 0.6598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20137.57455573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.10750442 PAW double counting = 16933.99466180 -16788.34577161 entropy T*S EENTRO = 0.01613611 eigenvalues EBANDS = -2248.83622698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.87938204 eV energy without entropy = -356.89551815 energy(sigma->0) = -356.88476074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1483076E+00 (-0.2877926E-01) number of electron 183.9999906 magnetization augmentation part 5.7394636 magnetization Broyden mixing: rms(total) = 0.89160E-01 rms(broyden)= 0.89112E-01 rms(prec ) = 0.10592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 2.2394 1.2719 0.9627 0.9627 0.6943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20175.51605150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.58062895 PAW double counting = 17392.50489836 -17246.89965578 entropy T*S EENTRO = 0.01503046 eigenvalues EBANDS = -2212.17479493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.73107449 eV energy without entropy = -356.74610494 energy(sigma->0) = -356.73608464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3798759E-01 (-0.5499020E-02) number of electron 183.9999906 magnetization augmentation part 5.7239262 magnetization Broyden mixing: rms(total) = 0.57459E-01 rms(broyden)= 0.57445E-01 rms(prec ) = 0.73498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 2.1039 2.1039 1.0787 1.0787 0.7422 0.7422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20193.36218323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.96476433 PAW double counting = 17389.07068309 -17243.43205087 entropy T*S EENTRO = 0.01427060 eigenvalues EBANDS = -2194.70744076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.69308689 eV energy without entropy = -356.70735749 energy(sigma->0) = -356.69784376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2577732E-01 (-0.2201812E-02) number of electron 183.9999906 magnetization augmentation part 5.7279825 magnetization Broyden mixing: rms(total) = 0.29718E-01 rms(broyden)= 0.29707E-01 rms(prec ) = 0.44646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 2.4985 2.4985 1.0211 1.0211 0.7256 0.9088 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20212.52669582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.22898806 PAW double counting = 17332.61514198 -17186.91350434 entropy T*S EENTRO = 0.01544978 eigenvalues EBANDS = -2175.84555919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.66730958 eV energy without entropy = -356.68275935 energy(sigma->0) = -356.67245950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8716454E-02 (-0.1422994E-02) number of electron 183.9999906 magnetization augmentation part 5.7259760 magnetization Broyden mixing: rms(total) = 0.18288E-01 rms(broyden)= 0.18278E-01 rms(prec ) = 0.29548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 2.6299 2.6299 1.1710 1.1710 1.0439 1.0439 0.7446 0.7446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20231.16355263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.51759550 PAW double counting = 17305.34876176 -17159.61573665 entropy T*S EENTRO = 0.01470181 eigenvalues EBANDS = -2157.51923287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.65859312 eV energy without entropy = -356.67329493 energy(sigma->0) = -356.66349372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9264105E-02 (-0.1584642E-02) number of electron 183.9999906 magnetization augmentation part 5.7229256 magnetization Broyden mixing: rms(total) = 0.17505E-01 rms(broyden)= 0.17473E-01 rms(prec ) = 0.23711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.9137 2.5883 1.5469 1.2466 0.9680 0.9680 0.7460 0.7460 0.8658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20244.34248988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.66061065 PAW double counting = 17288.26828831 -17142.52249492 entropy T*S EENTRO = 0.01610645 eigenvalues EBANDS = -2144.50674780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.66785723 eV energy without entropy = -356.68396368 energy(sigma->0) = -356.67322604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1132288E-01 (-0.8990476E-03) number of electron 183.9999906 magnetization augmentation part 5.7229297 magnetization Broyden mixing: rms(total) = 0.11869E-01 rms(broyden)= 0.11833E-01 rms(prec ) = 0.16159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 3.8010 2.5303 1.9870 0.9848 0.9848 1.1009 1.1009 0.9319 0.7125 0.7125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20253.77335672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.73097716 PAW double counting = 17280.30089822 -17134.54604633 entropy T*S EENTRO = 0.01459217 eigenvalues EBANDS = -2135.16511456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.67918010 eV energy without entropy = -356.69377228 energy(sigma->0) = -356.68404416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8928755E-02 (-0.5696059E-03) number of electron 183.9999906 magnetization augmentation part 5.7234585 magnetization Broyden mixing: rms(total) = 0.59308E-02 rms(broyden)= 0.59064E-02 rms(prec ) = 0.86712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5793 5.1120 2.5426 2.3643 1.1324 1.1324 0.9765 0.9765 0.9047 0.8516 0.6894 0.6894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20261.48713010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.78497742 PAW double counting = 17272.34018451 -17126.57714819 entropy T*S EENTRO = 0.01548894 eigenvalues EBANDS = -2127.52335140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.68810886 eV energy without entropy = -356.70359780 energy(sigma->0) = -356.69327184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7076696E-02 (-0.1466698E-03) number of electron 183.9999906 magnetization augmentation part 5.7231656 magnetization Broyden mixing: rms(total) = 0.44360E-02 rms(broyden)= 0.44336E-02 rms(prec ) = 0.59530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6029 5.6751 2.4478 2.4478 1.2715 1.1909 1.1909 0.9930 0.9930 0.8295 0.8295 0.6828 0.6828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20266.23851463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.81363888 PAW double counting = 17274.49762640 -17128.73327017 entropy T*S EENTRO = 0.01515837 eigenvalues EBANDS = -2122.80869436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.69518556 eV energy without entropy = -356.71034392 energy(sigma->0) = -356.70023835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7098457E-02 (-0.5735960E-04) number of electron 183.9999906 magnetization augmentation part 5.7229671 magnetization Broyden mixing: rms(total) = 0.27849E-02 rms(broyden)= 0.27833E-02 rms(prec ) = 0.39558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7192 6.3895 3.1750 2.4292 2.0362 0.9913 0.9913 1.1795 1.0521 1.0521 0.8652 0.8184 0.6847 0.6847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20268.01420367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.81463251 PAW double counting = 17278.21439394 -17132.44947106 entropy T*S EENTRO = 0.01522216 eigenvalues EBANDS = -2121.04172785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.70228401 eV energy without entropy = -356.71750617 energy(sigma->0) = -356.70735806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8922890E-02 (-0.6685508E-04) number of electron 183.9999906 magnetization augmentation part 5.7228600 magnetization Broyden mixing: rms(total) = 0.17287E-02 rms(broyden)= 0.17281E-02 rms(prec ) = 0.22347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 6.8800 3.3550 2.3594 2.2801 0.9772 0.9772 1.1079 1.1079 0.9319 0.9319 0.9583 0.6836 0.6836 0.7706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20269.62661369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.80527497 PAW double counting = 17285.44487129 -17139.68098759 entropy T*S EENTRO = 0.01521550 eigenvalues EBANDS = -2119.42783734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71120690 eV energy without entropy = -356.72642240 energy(sigma->0) = -356.71627874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1747450E-02 (-0.8181212E-05) number of electron 183.9999906 magnetization augmentation part 5.7227506 magnetization Broyden mixing: rms(total) = 0.12491E-02 rms(broyden)= 0.12487E-02 rms(prec ) = 0.16739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7407 7.2147 3.6325 2.3400 2.3400 1.2947 1.2947 0.9923 0.9923 1.0085 1.0085 0.9171 0.9171 0.7895 0.6841 0.6841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20269.94783502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.80358487 PAW double counting = 17284.59472211 -17138.83031863 entropy T*S EENTRO = 0.01525340 eigenvalues EBANDS = -2119.10723103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71295435 eV energy without entropy = -356.72820775 energy(sigma->0) = -356.71803882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2122060E-02 (-0.1088272E-04) number of electron 183.9999906 magnetization augmentation part 5.7228124 magnetization Broyden mixing: rms(total) = 0.74299E-03 rms(broyden)= 0.74216E-03 rms(prec ) = 0.10238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7787 7.5216 4.1067 2.4824 2.4824 1.7505 0.9856 0.9856 1.1552 1.1552 0.9250 0.9250 0.9597 0.8409 0.8132 0.6853 0.6853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.13895633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79791026 PAW double counting = 17283.00117791 -17137.23624873 entropy T*S EENTRO = 0.01521158 eigenvalues EBANDS = -2118.91304106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71507641 eV energy without entropy = -356.73028799 energy(sigma->0) = -356.72014694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1158222E-02 (-0.5423266E-05) number of electron 183.9999906 magnetization augmentation part 5.7227851 magnetization Broyden mixing: rms(total) = 0.52945E-03 rms(broyden)= 0.52928E-03 rms(prec ) = 0.69153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8399 7.9472 4.6855 2.6295 2.6295 1.9620 0.9865 0.9865 1.1065 1.1065 1.0602 1.0602 1.1014 0.9344 0.9344 0.6850 0.6850 0.7781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.30400511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79735201 PAW double counting = 17282.36445016 -17136.59945568 entropy T*S EENTRO = 0.01522703 eigenvalues EBANDS = -2118.74867300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71623463 eV energy without entropy = -356.73146167 energy(sigma->0) = -356.72131031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5744151E-03 (-0.2392821E-05) number of electron 183.9999906 magnetization augmentation part 5.7227355 magnetization Broyden mixing: rms(total) = 0.27360E-03 rms(broyden)= 0.27329E-03 rms(prec ) = 0.38641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8465 8.0641 5.2274 2.7712 2.5414 1.9934 1.3633 0.9810 0.9810 1.0063 1.0063 1.1565 1.0813 1.0813 0.9189 0.9189 0.6853 0.6853 0.7732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.41500404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79745362 PAW double counting = 17281.95205178 -17136.18718429 entropy T*S EENTRO = 0.01523115 eigenvalues EBANDS = -2118.63822722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71680905 eV energy without entropy = -356.73204020 energy(sigma->0) = -356.72188610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2168051E-03 (-0.6174001E-06) number of electron 183.9999906 magnetization augmentation part 5.7227294 magnetization Broyden mixing: rms(total) = 0.23870E-03 rms(broyden)= 0.23855E-03 rms(prec ) = 0.30958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8591 8.2143 5.4595 2.8466 2.5420 2.0469 1.7703 1.1931 1.1931 0.9893 0.9893 1.1012 1.0093 1.0093 0.9703 0.9703 0.8762 0.6851 0.6851 0.7717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.44664479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79741229 PAW double counting = 17282.02214311 -17136.25727781 entropy T*S EENTRO = 0.01522424 eigenvalues EBANDS = -2118.60675285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71702586 eV energy without entropy = -356.73225010 energy(sigma->0) = -356.72210060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1517305E-03 (-0.4500959E-06) number of electron 183.9999906 magnetization augmentation part 5.7227447 magnetization Broyden mixing: rms(total) = 0.14579E-03 rms(broyden)= 0.14567E-03 rms(prec ) = 0.19606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8818 8.2963 5.8675 3.2273 2.5702 2.2375 1.5914 1.4210 1.2742 1.1043 1.1043 0.9855 0.9855 1.0111 1.0111 0.9646 0.9646 0.8743 0.6849 0.6849 0.7756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.46788418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79706221 PAW double counting = 17281.96893741 -17136.20401888 entropy T*S EENTRO = 0.01523136 eigenvalues EBANDS = -2118.58537546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71717759 eV energy without entropy = -356.73240894 energy(sigma->0) = -356.72225470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9575843E-04 (-0.3494299E-06) number of electron 183.9999906 magnetization augmentation part 5.7227257 magnetization Broyden mixing: rms(total) = 0.13405E-03 rms(broyden)= 0.13394E-03 rms(prec ) = 0.15694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9174 8.4369 6.2210 3.7674 2.4663 2.4663 2.0165 1.2531 1.2531 1.3056 1.3056 0.9880 0.9880 0.9984 0.9984 0.9785 0.9785 0.6849 0.6849 0.7736 0.8498 0.8498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.48832007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79705743 PAW double counting = 17281.92030301 -17136.15539936 entropy T*S EENTRO = 0.01522441 eigenvalues EBANDS = -2118.56500872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71727334 eV energy without entropy = -356.73249775 energy(sigma->0) = -356.72234815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3923211E-04 (-0.1611711E-06) number of electron 183.9999906 magnetization augmentation part 5.7227198 magnetization Broyden mixing: rms(total) = 0.61016E-04 rms(broyden)= 0.60988E-04 rms(prec ) = 0.78622E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9282 8.5742 6.5002 4.0370 2.5527 2.5527 2.0260 1.2914 1.2914 0.9869 0.9869 1.2534 1.2534 1.1477 1.1477 0.9956 0.9956 0.6849 0.6849 0.9240 0.9240 0.7768 0.8340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.50705351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79726090 PAW double counting = 17281.96132289 -17136.19641617 entropy T*S EENTRO = 0.01522686 eigenvalues EBANDS = -2118.54652350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71731258 eV energy without entropy = -356.73253943 energy(sigma->0) = -356.72238820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1911006E-04 (-0.9445988E-07) number of electron 183.9999906 magnetization augmentation part 5.7227213 magnetization Broyden mixing: rms(total) = 0.59304E-04 rms(broyden)= 0.59268E-04 rms(prec ) = 0.68676E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9600 8.6388 6.8363 4.3942 2.7257 2.5255 1.9746 1.9746 1.3176 1.3176 1.2765 1.2765 0.9855 0.9855 1.0046 1.0046 1.0056 1.0056 0.6849 0.6849 0.9193 0.9193 0.7783 0.8440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.51481192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79723215 PAW double counting = 17282.00393470 -17136.23902995 entropy T*S EENTRO = 0.01522679 eigenvalues EBANDS = -2118.53875341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71733169 eV energy without entropy = -356.73255848 energy(sigma->0) = -356.72240728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1202067E-04 (-0.4886325E-07) number of electron 183.9999906 magnetization augmentation part 5.7227216 magnetization Broyden mixing: rms(total) = 0.20775E-04 rms(broyden)= 0.20751E-04 rms(prec ) = 0.29158E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9829 8.8057 7.1480 4.7902 3.0657 2.4108 2.2595 1.3185 1.3185 1.6470 1.6470 0.9859 0.9859 1.0030 1.0030 1.1589 1.1589 0.6849 0.6849 0.9755 0.9755 1.0150 0.9312 0.7764 0.8409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.51685939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79714424 PAW double counting = 17282.01178848 -17136.24687206 entropy T*S EENTRO = 0.01522715 eigenvalues EBANDS = -2118.53664209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71734371 eV energy without entropy = -356.73257086 energy(sigma->0) = -356.72241942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6147531E-05 (-0.3267782E-07) number of electron 183.9999906 magnetization augmentation part 5.7227216 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13932.51716436 -Hartree energ DENC = -20270.51834589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.79708305 PAW double counting = 17282.01419361 -17136.24926851 entropy T*S EENTRO = 0.01522655 eigenvalues EBANDS = -2118.53510862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.71734985 eV energy without entropy = -356.73257640 energy(sigma->0) = -356.72242537 -------------------------------------------------------------------------------------------------------- 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 -57.7770 2 -57.5854 3 -58.1255 4 -57.9698 5 -58.3304 6 -58.0450 7 -93.4332 8 -93.5200 9 -94.6973 10 -94.1775 11 -93.2460 12 -94.3550 13 -93.7812 14 -93.7962 15 -93.0525 16 -92.8846 17 -79.3738 18 -80.4949 19 -80.8312 20 -80.2194 21 -78.6463 22 -80.7784 23 -80.1777 24 -79.9443 25 -72.6636 26 -72.7531 27 -73.2549 28 -72.2799 29 -72.1935 30 -72.6146 31 -42.1455 32 -41.9407 33 -42.2268 34 -41.4276 35 -41.4220 36 -41.4806 37 -41.8815 38 -41.8396 39 -41.7709 40 -44.6364 41 -44.2290 42 -49.1464 43 -41.9034 44 -38.4976 45 -41.1890 46 -39.8020 47 -40.1931 48 -43.6762 49 -43.0580 50 -38.1897 51 -46.7121 52 -42.2359 53 -42.2915 54 -41.1624 55 -41.0214 56 -40.8779 57 -39.6173 58 -41.5250 59 -41.5428 60 -41.3260 61 -43.9352 62 -45.2034 63 -40.1760 64 -40.1599 65 -40.1001 66 -39.7171 67 -39.5920 68 -39.6311 69 -42.0862 70 -42.5648 71 -43.7592 72 -42.9009 E-fermi : -3.4044 XC(G=0): -1.0625 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1276 2.00000 2 -24.7359 2.00000 3 -24.6906 2.00000 4 -24.6098 2.00000 5 -24.3483 2.00000 6 -24.0856 2.00000 7 -23.7552 2.00000 8 -22.8017 2.00000 9 -21.0004 2.00000 10 -20.9444 2.00000 11 -20.6880 2.00000 12 -20.1035 2.00000 13 -20.0646 2.00000 14 -19.4536 2.00000 15 -18.0131 2.00000 16 -17.5080 2.00000 17 -16.9154 2.00000 18 -16.6667 2.00000 19 -16.6134 2.00000 20 -14.5031 2.00000 21 -14.1432 2.00000 22 -13.6579 2.00000 23 -13.5059 2.00000 24 -13.3595 2.00000 25 -13.0638 2.00000 26 -12.7706 2.00000 27 -12.5922 2.00000 28 -12.2638 2.00000 29 -12.2404 2.00000 30 -11.9758 2.00000 31 -11.7247 2.00000 32 -11.6021 2.00000 33 -11.4320 2.00000 34 -11.2147 2.00000 35 -11.1241 2.00000 36 -10.9252 2.00000 37 -10.7305 2.00000 38 -10.5994 2.00000 39 -10.4855 2.00000 40 -10.3634 2.00000 41 -10.3201 2.00000 42 -10.2302 2.00000 43 -10.0464 2.00000 44 -9.9067 2.00000 45 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YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4173.28884 3803.02873 5956.18714 497.89473 -418.60812 945.58661 Hartree 6233.57065 5935.21995 8101.73067 468.82256 -414.56344 1046.38009 E(xc) -714.40295 -714.87520 -713.98573 -0.12802 -0.42589 -0.74501 Local -12392.06432-11736.18995-16020.58738 -965.30242 823.50662 -2022.22389 n-local -48.61201 -43.43506 -47.90612 -0.75888 4.68125 -3.86835 augment 8.53454 8.52675 7.75927 -0.08022 0.58973 0.46729 Kinetic 2709.46094 2711.59692 2675.51415 11.23735 7.53428 27.70035 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4615630 -23.3651220 -28.5252591 11.6850994 2.7144239 -6.7029102 in kB -3.1085023 -4.1594521 -5.0780582 2.0801779 0.4832209 -1.1932501 external PRESSURE = -4.1153375 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.665492 -0.319087 -2.012924 5.15073 10.67517 3.65376 -0.952053 -0.494003 0.561182 10.76063 10.89501 5.48965 -4.311520 -5.741049 5.250178 12.80572 9.17222 4.69298 4.672290 2.753412 3.486492 11.24270 8.39505 7.36229 -0.455832 -0.663605 -0.287960 18.78975 11.72427 6.98305 -6.969322 -3.162648 -0.382856 19.34644 14.61893 6.49932 0.660551 0.774224 -0.441045 19.15886 8.46057 6.62137 -0.013626 -0.156630 -0.381929 17.11315 6.48973 5.41842 0.010781 1.271247 -0.034347 16.92059 7.29213 8.38359 -0.072236 -0.478484 1.347354 8.25329 9.86115 2.55078 -2.022211 4.387163 0.345149 9.23157 10.33182 5.23514 0.295292 0.857086 -0.339799 5.79932 11.28289 2.26146 -1.296357 1.257037 -1.590654 4.10246 11.73275 4.35107 -2.547939 0.372951 0.597239 17.36159 11.89645 5.35434 6.378447 1.496681 -0.060556 19.26392 10.11606 7.01604 0.058600 -0.083057 -0.583468 19.53125 14.22414 4.84196 -0.825603 2.137607 -0.105318 20.63537 15.65714 6.76306 -0.243613 -1.783585 -2.790198 11.60364 9.50233 6.07062 1.060902 0.754319 -2.332239 10.27128 9.09439 8.62606 1.873303 0.692493 0.888159 12.09698 11.39115 3.69508 3.851879 -0.801444 -0.773540 17.66816 7.53062 6.84213 0.866876 -0.112672 -1.617175 17.99815 7.69087 9.70096 1.334367 1.785604 0.514356 18.06147 5.22201 4.75301 -1.087618 -1.659657 2.555761 6.16810 9.99668 5.68960 -0.156025 0.177150 0.407143 6.86518 11.57780 5.13379 -0.370645 -0.227660 0.072724 7.71341 10.85237 2.21607 2.022839 -4.041896 1.236086 7.80872 7.27920 5.16660 -0.202564 0.222293 0.583019 8.93170 7.38808 3.89726 0.187756 0.293809 -0.334385 7.21362 7.60693 3.56362 -0.088490 -0.156475 -0.252490 3.36528 9.34569 2.69926 0.101118 -0.307872 0.166195 3.62204 8.85066 4.41877 0.301306 0.142645 -0.487034 4.72784 8.24270 3.12499 -0.208232 0.096695 -0.003865 5.14330 11.77192 1.65701 1.301376 -0.891230 1.033077 3.16693 11.43433 4.62332 2.019117 0.574138 -0.726986 11.30444 11.25940 4.25758 -7.726552 -4.325857 -6.097119 10.79379 11.97208 6.41903 -0.006283 1.130062 0.652306 14.20633 8.87388 5.89117 -1.981624 -0.166622 -1.720729 13.25229 8.31622 3.54304 -1.054212 0.067715 -0.132624 10.35184 7.39960 6.68253 0.010897 -0.176037 0.320563 12.52273 7.71230 7.79466 -0.383209 0.424293 0.127698 9.38193 9.45991 8.37202 -1.209076 0.121457 -0.490115 10.70228 9.84626 9.21598 -0.160104 -0.902417 -0.424363 14.53076 10.82746 4.56062 -1.171599 -1.168744 -0.182344 11.69696 11.77034 4.68528 7.036160 7.113811 1.881226 19.43226 12.85144 8.29285 1.353127 0.968969 -0.207111 20.91663 12.82369 7.09131 0.614677 0.135497 -0.053826 18.22144 12.34276 4.62942 -3.667746 -1.648424 2.801996 17.35289 12.07180 9.88805 1.256319 -0.547781 -3.227408 18.37211 10.11344 8.30046 -1.626407 2.368783 1.272592 16.55295 12.28940 7.66836 2.121794 -1.345473 2.492339 17.78920 16.62712 6.74708 0.293377 -0.498423 0.165547 17.89937 15.72635 8.30589 0.314872 -0.102214 -0.626127 16.81210 15.18753 7.04445 0.463081 -0.212344 -0.186355 19.41587 15.04727 4.24883 0.247025 -1.625699 0.989410 20.69298 16.16483 7.52325 0.084424 1.792373 2.656862 19.41589 8.43395 5.13440 0.063472 -0.175738 0.328166 20.34932 8.05134 7.46821 -0.486985 -0.287567 -0.321703 15.85677 5.90517 5.87274 -0.367188 -0.286636 0.409804 16.81195 7.33288 4.20926 0.248301 0.103874 0.341464 15.71950 8.17228 8.67205 0.313940 -0.293045 -0.359876 16.57168 5.79648 8.52672 0.091436 0.723905 -0.123251 18.18002 8.76014 9.82648 -0.540699 -2.099379 -0.164953 18.88844 7.19611 9.96378 -1.157732 0.392683 -0.554801 18.74089 5.39090 4.07434 1.476395 0.281006 -1.363334 18.22855 4.32846 5.29523 -0.113049 1.324336 -0.868085 ----------------------------------------------------------------------------------- total drift: -0.024065 0.002331 0.021088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -356.7173498545 eV energy without entropy= -356.7325763997 energy(sigma->0) = -356.72242537 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.676 1.528 0.014 2.217 2 0.675 1.519 0.018 2.211 3 0.670 1.492 0.017 2.178 4 0.689 1.550 0.015 2.254 5 0.692 1.155 0.004 1.851 6 0.666 1.462 0.016 2.145 7 0.671 0.946 0.309 1.926 8 0.679 1.000 0.351 2.029 9 0.695 0.993 0.333 2.021 10 0.673 0.771 0.107 1.551 11 0.681 0.970 0.228 1.878 12 0.683 0.836 0.269 1.787 13 0.664 0.916 0.290 1.871 14 0.671 0.911 0.234 1.817 15 0.678 0.961 0.217 1.857 16 0.677 0.958 0.230 1.866 17 1.263 2.813 0.007 4.083 18 1.241 2.957 0.005 4.203 19 1.247 2.926 0.009 4.183 20 1.243 2.933 0.009 4.185 21 1.293 2.668 0.005 3.966 22 1.250 2.929 0.005 4.184 23 1.254 2.886 0.009 4.149 24 1.243 2.980 0.012 4.234 25 0.985 2.150 0.007 3.141 26 0.972 2.211 0.015 3.198 27 1.118 1.870 0.022 3.010 28 0.976 2.154 0.006 3.136 29 0.967 2.167 0.012 3.145 30 0.964 2.238 0.014 3.216 31 0.160 0.002 0.000 0.163 32 0.156 0.002 0.000 0.159 33 0.111 0.002 0.000 0.114 34 0.164 0.002 0.000 0.166 35 0.161 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.160 0.002 0.000 0.162 38 0.158 0.002 0.000 0.160 39 0.160 0.002 0.000 0.162 40 0.141 0.005 0.000 0.146 41 0.141 0.004 0.000 0.146 42 0.204 0.010 0.000 0.214 43 0.154 0.001 0.000 0.155 44 0.120 0.000 0.000 0.120 45 0.140 0.001 0.000 0.140 46 0.152 0.001 0.000 0.153 47 0.146 0.001 0.000 0.147 48 0.168 0.004 0.000 0.172 49 0.154 0.003 0.000 0.158 50 0.106 0.000 0.000 0.107 51 0.166 0.006 0.000 0.173 52 0.146 0.003 0.000 0.148 53 0.161 0.002 0.000 0.163 54 0.113 0.002 0.000 0.115 55 0.129 0.001 0.000 0.130 56 0.100 0.001 0.000 0.101 57 0.106 0.000 0.000 0.106 58 0.158 0.002 0.000 0.160 59 0.157 0.002 0.000 0.159 60 0.159 0.002 0.000 0.161 61 0.142 0.004 0.000 0.147 62 0.173 0.008 0.001 0.181 63 0.149 0.001 0.000 0.150 64 0.148 0.001 0.000 0.149 65 0.155 0.001 0.000 0.156 66 0.149 0.001 0.000 0.149 67 0.147 0.001 0.000 0.148 68 0.146 0.001 0.000 0.147 69 0.143 0.003 0.000 0.146 70 0.152 0.003 0.000 0.156 71 0.172 0.005 0.000 0.177 72 0.151 0.003 0.000 0.154 -------------------------------------------------- tot 33.10 53.95 2.79 89.84 total amount of memory used by VASP MPI-rank0 563034. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8002. 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): 697.163 User time (sec): 632.988 System time (sec): 64.174 Elapsed time (sec): 698.317 Maximum memory used (kb): 1295632. Average memory used (kb): N/A Minor page faults: 371243 Major page faults: 0 Voluntary context switches: 11905