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 03:00:21 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.65 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207695540 0.528231900 0.314028240 0.259633860 0.398057600 0.265233850 0.129443570 0.457018470 0.215283480 0.652545490 0.637626940 0.498631850 0.556075230 0.579915220 0.500135620 0.602579220 0.774700600 0.498505050 0.261619890 0.491235090 0.272240630 0.161007780 0.536711800 0.233037080 0.353097000 0.540451980 0.348341290 0.442179650 0.475903580 0.348891000 0.367437720 0.423344680 0.472719400 0.613085160 0.573798720 0.450773820 0.650163940 0.724251890 0.453761390 0.643339490 0.421154170 0.447144320 0.578443600 0.319718170 0.376707100 0.573266520 0.365588340 0.571627550 0.274178630 0.524253420 0.174368860 0.301612880 0.511508400 0.343108150 0.185515230 0.562545490 0.138754890 0.125681080 0.597858860 0.260036500 0.610622460 0.582081270 0.341121820 0.632803910 0.499053170 0.475022180 0.645967700 0.713449970 0.343283500 0.697781240 0.765630340 0.469456740 0.387811970 0.477535260 0.389968600 0.338299170 0.461119390 0.558124060 0.464017780 0.555702470 0.354848120 0.598012280 0.368957310 0.465295120 0.608575870 0.384413030 0.658661250 0.613412390 0.257041810 0.339354160 0.196077440 0.499626170 0.372506630 0.215542050 0.579075670 0.338170010 0.248687210 0.544472460 0.143635900 0.254479500 0.375048450 0.331057190 0.291353670 0.379027480 0.238467700 0.232864170 0.380977540 0.220517370 0.102931480 0.463231550 0.165228810 0.113901570 0.439291420 0.277472540 0.151844970 0.417201010 0.191680670 0.166994970 0.585654840 0.095592110 0.097282840 0.585491260 0.286043840 0.369481180 0.560459530 0.258476410 0.351943280 0.599326070 0.409397660 0.466266220 0.423607280 0.401572360 0.444341850 0.458547200 0.252127390 0.335972660 0.374180860 0.432420720 0.406914030 0.389074490 0.511970260 0.306689290 0.477617830 0.547153720 0.354293400 0.491555040 0.602093840 0.487092330 0.570573630 0.309203080 0.469804860 0.577881390 0.414788250 0.648390330 0.639128350 0.571708330 0.686609160 0.618871620 0.486171010 0.623030280 0.624368060 0.319236880 0.556137710 0.570031560 0.572277540 0.534167500 0.542813270 0.468286000 0.541544930 0.629808720 0.489044420 0.601808920 0.825122380 0.469099720 0.604620750 0.780233020 0.571447970 0.570506460 0.750553770 0.483326580 0.653886830 0.750882240 0.305306480 0.698109110 0.800671270 0.514076790 0.654857720 0.416092160 0.350408330 0.682523300 0.400778490 0.501946910 0.536653990 0.287770660 0.409601840 0.570262280 0.362594820 0.297182400 0.536103200 0.414994040 0.578039310 0.556147720 0.296157300 0.583477610 0.615089660 0.432971250 0.673600980 0.635539810 0.355332460 0.671820120 0.638048840 0.268115860 0.295111920 0.622974160 0.219231070 0.380594900 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) 0.20769554 0.52823190 0.31402824 0.25963386 0.39805760 0.26523385 0.12944357 0.45701847 0.21528348 0.65254549 0.63762694 0.49863185 0.55607523 0.57991522 0.50013562 0.60257922 0.77470060 0.49850505 0.26161989 0.49123509 0.27224063 0.16100778 0.53671180 0.23303708 0.35309700 0.54045198 0.34834129 0.44217965 0.47590358 0.34889100 0.36743772 0.42334468 0.47271940 0.61308516 0.57379872 0.45077382 0.65016394 0.72425189 0.45376139 0.64333949 0.42115417 0.44714432 0.57844360 0.31971817 0.37670710 0.57326652 0.36558834 0.57162755 0.27417863 0.52425342 0.17436886 0.30161288 0.51150840 0.34310815 0.18551523 0.56254549 0.13875489 0.12568108 0.59785886 0.26003650 0.61062246 0.58208127 0.34112182 0.63280391 0.49905317 0.47502218 0.64596770 0.71344997 0.34328350 0.69778124 0.76563034 0.46945674 0.38781197 0.47753526 0.38996860 0.33829917 0.46111939 0.55812406 0.46401778 0.55570247 0.35484812 0.59801228 0.36895731 0.46529512 0.60857587 0.38441303 0.65866125 0.61341239 0.25704181 0.33935416 0.19607744 0.49962617 0.37250663 0.21554205 0.57907567 0.33817001 0.24868721 0.54447246 0.14363590 0.25447950 0.37504845 0.33105719 0.29135367 0.37902748 0.23846770 0.23286417 0.38097754 0.22051737 0.10293148 0.46323155 0.16522881 0.11390157 0.43929142 0.27747254 0.15184497 0.41720101 0.19168067 0.16699497 0.58565484 0.09559211 0.09728284 0.58549126 0.28604384 0.36948118 0.56045953 0.25847641 0.35194328 0.59932607 0.40939766 0.46626622 0.42360728 0.40157236 0.44434185 0.45854720 0.25212739 0.33597266 0.37418086 0.43242072 0.40691403 0.38907449 0.51197026 0.30668929 0.47761783 0.54715372 0.35429340 0.49155504 0.60209384 0.48709233 0.57057363 0.30920308 0.46980486 0.57788139 0.41478825 0.64839033 0.63912835 0.57170833 0.68660916 0.61887162 0.48617101 0.62303028 0.62436806 0.31923688 0.55613771 0.57003156 0.57227754 0.53416750 0.54281327 0.46828600 0.54154493 0.62980872 0.48904442 0.60180892 0.82512238 0.46909972 0.60462075 0.78023302 0.57144797 0.57050646 0.75055377 0.48332658 0.65388683 0.75088224 0.30530648 0.69810911 0.80067127 0.51407679 0.65485772 0.41609216 0.35040833 0.68252330 0.40077849 0.50194691 0.53665399 0.28777066 0.40960184 0.57026228 0.36259482 0.29718240 0.53610320 0.41499404 0.57803931 0.55614772 0.29615730 0.58347761 0.61508966 0.43297125 0.67360098 0.63553981 0.35533246 0.67182012 0.63804884 0.26811586 0.29511192 0.62297416 0.21923107 0.38059490 position of ions in cartesian coordinates (Angst): 6.23086620 10.56463800 4.71042360 7.78901580 7.96115200 3.97850775 3.88330710 9.14036940 3.22925220 19.57636470 12.75253880 7.47947775 16.68225690 11.59830440 7.50203430 18.07737660 15.49401200 7.47757575 7.84859670 9.82470180 4.08360945 4.83023340 10.73423600 3.49555620 10.59291000 10.80903960 5.22511935 13.26538950 9.51807160 5.23336500 11.02313160 8.46689360 7.09079100 18.39255480 11.47597440 6.76160730 19.50491820 14.48503780 6.80642085 19.30018470 8.42308340 6.70716480 17.35330800 6.39436340 5.65060650 17.19799560 7.31176680 8.57441325 8.22535890 10.48506840 2.61553290 9.04838640 10.23016800 5.14662225 5.56545690 11.25090980 2.08132335 3.77043240 11.95717720 3.90054750 18.31867380 11.64162540 5.11682730 18.98411730 9.98106340 7.12533270 19.37903100 14.26899940 5.14925250 20.93343720 15.31260680 7.04185110 11.63435910 9.55070520 5.84952900 10.14897510 9.22238780 8.37186090 13.92053340 11.11404940 5.32272180 17.94036840 7.37914620 6.97942680 18.25727610 7.68826060 9.87991875 18.40237170 5.14083620 5.09031240 5.88232320 9.99252340 5.58759945 6.46626150 11.58151340 5.07255015 7.46061630 10.88944920 2.15453850 7.63438500 7.50096900 4.96585785 8.74061010 7.58054960 3.57701550 6.98592510 7.61955080 3.30776055 3.08794440 9.26463100 2.47843215 3.41704710 8.78582840 4.16208810 4.55534910 8.34402020 2.87521005 5.00984910 11.71309680 1.43388165 2.91848520 11.70982520 4.29065760 11.08443540 11.20919060 3.87714615 10.55829840 11.98652140 6.14096490 13.98798660 8.47214560 6.02358540 13.33025550 9.17094400 3.78191085 10.07917980 7.48361720 6.48631080 12.20742090 7.78148980 7.67955390 9.20067870 9.55235660 8.20730580 10.62880200 9.83110080 9.03140760 14.61276990 11.41147260 4.63804620 14.09414580 11.55762780 6.22182375 19.45170990 12.78256700 8.57562495 20.59827480 12.37743240 7.29256515 18.69090840 12.48736120 4.78855320 16.68413130 11.40063120 8.58416310 16.02502500 10.85626540 7.02429000 16.24634790 12.59617440 7.33566630 18.05426760 16.50244760 7.03649580 18.13862250 15.60466040 8.57171955 17.11519380 15.01107540 7.24989870 19.61660490 15.01764480 4.57959720 20.94327330 16.01342540 7.71115185 19.64573160 8.32184320 5.25612495 20.47569900 8.01556980 7.52920365 16.09961970 5.75541320 6.14402760 17.10786840 7.25189640 4.45773600 16.08309600 8.29988080 8.67058965 16.68443160 5.92314600 8.75216415 18.45268980 8.65942500 10.10401470 19.06619430 7.10664920 10.07730180 19.14146520 5.36231720 4.42667880 18.68922480 4.38462140 5.70892350 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2385 Maximum index for augmentation-charges 1421 (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) : 0.1448848E+04 (-0.4419513E+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 = 14193.61613727 -Hartree energ DENC = -19711.82070974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84920545 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00161502 eigenvalues EBANDS = -1102.64792966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.84827052 eV energy without entropy = 1448.84665550 energy(sigma->0) = 1448.84773218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224111E+04 (-0.1148321E+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 = 14193.61613727 -Hartree energ DENC = -19711.82070974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84920545 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03519482 eigenvalues EBANDS = -2326.79265883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.73712115 eV energy without entropy = 224.70192633 energy(sigma->0) = 224.72538954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871967E+03 (-0.5835651E+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 = 14193.61613727 -Hartree energ DENC = -19711.82070974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84920545 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02570910 eigenvalues EBANDS = -2913.97988714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.45959287 eV energy without entropy = -362.48530198 energy(sigma->0) = -362.46816258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7092986E+02 (-0.7069811E+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 = 14193.61613727 -Hartree energ DENC = -19711.82070974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84920545 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03932786 eigenvalues EBANDS = -2984.92337003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38945701 eV energy without entropy = -433.42878487 energy(sigma->0) = -433.40256630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590564E+01 (-0.1587854E+01) number of electron 183.9999999 magnetization augmentation part 8.2857256 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -19711.82070974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84920545 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951259 eigenvalues EBANDS = -2986.51411886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98002110 eV energy without entropy = -435.01953370 energy(sigma->0) = -434.99319197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4592910E+02 (-0.1479297E+02) number of electron 184.0000003 magnetization augmentation part 6.3928333 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20140.36937091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.14769955 PAW double counting = 10121.94955543 -9976.45743503 entropy T*S EENTRO = 0.05128433 eigenvalues EBANDS = -2532.23049498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05091875 eV energy without entropy = -389.10220309 energy(sigma->0) = -389.06801353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3444432E+01 (-0.1374181E+01) number of electron 184.0000002 magnetization augmentation part 6.0996557 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20283.41272311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35756804 PAW double counting = 15017.04854472 -14872.27859334 entropy T*S EENTRO = 0.02941166 eigenvalues EBANDS = -2393.20853746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60648664 eV energy without entropy = -385.63589829 energy(sigma->0) = -385.61629052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1471142E+01 (-0.2100002E+00) number of electron 184.0000002 magnetization augmentation part 6.1959423 magnetization Broyden mixing: rms(total) = 0.43380E+00 rms(broyden)= 0.43372E+00 rms(prec ) = 0.45324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.2686 1.0737 1.0737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20356.32426976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32023556 PAW double counting = 17229.95547405 -17085.39386740 entropy T*S EENTRO = 0.04500167 eigenvalues EBANDS = -2322.59576167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13534470 eV energy without entropy = -384.18034637 energy(sigma->0) = -384.15034526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5408167E+00 (-0.1585914E+00) number of electron 184.0000001 magnetization augmentation part 6.1682583 magnetization Broyden mixing: rms(total) = 0.13958E+00 rms(broyden)= 0.13941E+00 rms(prec ) = 0.15865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 2.2799 1.1085 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20438.97300362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50794295 PAW double counting = 18915.75898191 -18771.50520105 entropy T*S EENTRO = 0.02943132 eigenvalues EBANDS = -2243.27052242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59452805 eV energy without entropy = -383.62395937 energy(sigma->0) = -383.60433849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5747785E-01 (-0.4809646E-01) number of electron 184.0000001 magnetization augmentation part 6.1608555 magnetization Broyden mixing: rms(total) = 0.99561E-01 rms(broyden)= 0.99393E-01 rms(prec ) = 0.11622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 2.3110 1.1067 1.0186 0.7970 0.7970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20455.45152027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92477311 PAW double counting = 18971.45311776 -18827.16901682 entropy T*S EENTRO = 0.02725004 eigenvalues EBANDS = -2227.17949687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53705019 eV energy without entropy = -383.56430024 energy(sigma->0) = -383.54613354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4249874E-01 (-0.1030570E-01) number of electron 184.0000001 magnetization augmentation part 6.1561932 magnetization Broyden mixing: rms(total) = 0.78716E-01 rms(broyden)= 0.78626E-01 rms(prec ) = 0.95206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 2.2528 1.3243 1.1007 1.1007 0.9021 0.5148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20465.76600358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16833072 PAW double counting = 19007.40895075 -18863.10072321 entropy T*S EENTRO = 0.04589756 eigenvalues EBANDS = -2217.10884655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49455145 eV energy without entropy = -383.54044901 energy(sigma->0) = -383.50985064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1150520E-01 (-0.9839347E-02) number of electron 184.0000001 magnetization augmentation part 6.1588817 magnetization Broyden mixing: rms(total) = 0.10596E+00 rms(broyden)= 0.10568E+00 rms(prec ) = 0.11955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 2.0337 1.9269 1.0621 1.0621 0.7502 0.7502 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20481.03675813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40516451 PAW double counting = 18991.09124137 -18846.72657305 entropy T*S EENTRO = 0.05091146 eigenvalues EBANDS = -2202.12487527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48304625 eV energy without entropy = -383.53395771 energy(sigma->0) = -383.50001674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1896224E-01 (-0.2152847E-01) number of electron 184.0000000 magnetization augmentation part 6.1544007 magnetization Broyden mixing: rms(total) = 0.76635E-01 rms(broyden)= 0.76260E-01 rms(prec ) = 0.90170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 2.0905 2.0905 1.0502 1.0502 0.8898 0.8898 0.3799 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20489.73318727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56016048 PAW double counting = 18978.09076129 -18833.70477867 entropy T*S EENTRO = 0.05305012 eigenvalues EBANDS = -2193.58793283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46408401 eV energy without entropy = -383.51713413 energy(sigma->0) = -383.48176738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1337548E-01 (-0.6801703E-02) number of electron 184.0000001 magnetization augmentation part 6.1518114 magnetization Broyden mixing: rms(total) = 0.37115E-01 rms(broyden)= 0.36781E-01 rms(prec ) = 0.48291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1837 2.5081 2.5081 1.1096 1.1096 0.9288 0.8915 0.8915 0.3531 0.3531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20499.40138537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72125917 PAW double counting = 18970.55490233 -18826.14877830 entropy T*S EENTRO = 0.05102201 eigenvalues EBANDS = -2184.08557123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45070853 eV energy without entropy = -383.50173054 energy(sigma->0) = -383.46771587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3194807E-02 (-0.2225797E-02) number of electron 184.0000001 magnetization augmentation part 6.1503583 magnetization Broyden mixing: rms(total) = 0.28964E-01 rms(broyden)= 0.28887E-01 rms(prec ) = 0.36077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 2.6367 2.6367 1.1259 1.1259 0.9593 0.8817 0.8817 0.5558 0.3420 0.3420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20516.55790384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97304402 PAW double counting = 18948.95535317 -18804.51476390 entropy T*S EENTRO = 0.04893813 eigenvalues EBANDS = -2167.21002417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44751372 eV energy without entropy = -383.49645185 energy(sigma->0) = -383.46382643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2761964E-02 (-0.1249489E-02) number of electron 184.0000001 magnetization augmentation part 6.1508525 magnetization Broyden mixing: rms(total) = 0.41370E-01 rms(broyden)= 0.41284E-01 rms(prec ) = 0.47613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1626 3.0739 2.5772 1.1384 1.1384 1.0068 1.0068 0.8774 0.8774 0.3598 0.3598 0.3724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20522.00065705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03863311 PAW double counting = 18943.40204361 -18798.95267542 entropy T*S EENTRO = 0.05152185 eigenvalues EBANDS = -2161.84698463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45027569 eV energy without entropy = -383.50179754 energy(sigma->0) = -383.46744964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4934216E-02 (-0.7903988E-03) number of electron 184.0000001 magnetization augmentation part 6.1497404 magnetization Broyden mixing: rms(total) = 0.23858E-01 rms(broyden)= 0.23773E-01 rms(prec ) = 0.28525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 3.5186 2.5020 1.4545 1.1224 1.1224 1.0419 1.0419 0.7394 0.7394 0.3522 0.3522 0.3740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20530.36657818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12212413 PAW double counting = 18929.81641186 -18785.35801387 entropy T*S EENTRO = 0.04972587 eigenvalues EBANDS = -2153.57672257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45520990 eV energy without entropy = -383.50493577 energy(sigma->0) = -383.47178519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8969409E-02 (-0.4055199E-03) number of electron 184.0000001 magnetization augmentation part 6.1487789 magnetization Broyden mixing: rms(total) = 0.11822E-01 rms(broyden)= 0.11784E-01 rms(prec ) = 0.14994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 3.7757 2.4794 1.4990 1.1552 1.1552 1.0099 1.0099 0.8065 0.7563 0.7563 0.3529 0.3529 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20537.53688902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18161341 PAW double counting = 18921.72196796 -18777.26147300 entropy T*S EENTRO = 0.05019737 eigenvalues EBANDS = -2146.47743891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46417931 eV energy without entropy = -383.51437669 energy(sigma->0) = -383.48091177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5956199E-02 (-0.1539580E-03) number of electron 184.0000001 magnetization augmentation part 6.1482907 magnetization Broyden mixing: rms(total) = 0.97599E-02 rms(broyden)= 0.97335E-02 rms(prec ) = 0.12345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 4.2362 2.4496 1.7713 1.3539 1.1767 1.1767 0.9253 0.9094 0.9094 0.7516 0.7516 0.3525 0.3525 0.3602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20540.82020216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19974933 PAW double counting = 18917.77893899 -18773.31742636 entropy T*S EENTRO = 0.04966927 eigenvalues EBANDS = -2143.21870744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47013551 eV energy without entropy = -383.51980479 energy(sigma->0) = -383.48669194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1050359E-01 (-0.1224038E-03) number of electron 184.0000001 magnetization augmentation part 6.1480383 magnetization Broyden mixing: rms(total) = 0.11646E-01 rms(broyden)= 0.11640E-01 rms(prec ) = 0.13250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 5.0700 2.5848 2.1686 1.6745 1.0448 1.0448 1.0524 1.0524 0.7903 0.7903 0.7345 0.7345 0.3526 0.3526 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20545.48246613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21319773 PAW double counting = 18916.96544143 -18772.50274710 entropy T*S EENTRO = 0.04952536 eigenvalues EBANDS = -2138.58143326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48063910 eV energy without entropy = -383.53016447 energy(sigma->0) = -383.49714756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5611771E-02 (-0.4951623E-04) number of electron 184.0000001 magnetization augmentation part 6.1481769 magnetization Broyden mixing: rms(total) = 0.41119E-02 rms(broyden)= 0.40817E-02 rms(prec ) = 0.49609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 5.8934 2.6961 2.4002 1.6172 1.0860 1.0860 1.1354 1.1354 0.8618 0.8618 0.8400 0.7229 0.7229 0.3526 0.3526 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20548.10541764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21848703 PAW double counting = 18915.45381968 -18770.98967887 entropy T*S EENTRO = 0.04996728 eigenvalues EBANDS = -2135.97127122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48625087 eV energy without entropy = -383.53621815 energy(sigma->0) = -383.50290663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4720226E-02 (-0.4395764E-04) number of electron 184.0000001 magnetization augmentation part 6.1483058 magnetization Broyden mixing: rms(total) = 0.35178E-02 rms(broyden)= 0.35078E-02 rms(prec ) = 0.41742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 6.5163 3.1006 2.4291 1.4074 1.4074 1.3333 1.0703 1.0703 0.9248 0.9248 0.8077 0.8077 0.7725 0.7725 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20549.45123231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21939075 PAW double counting = 18917.40598780 -18772.94143201 entropy T*S EENTRO = 0.05011264 eigenvalues EBANDS = -2134.63164083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49097110 eV energy without entropy = -383.54108374 energy(sigma->0) = -383.50767531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3696635E-02 (-0.1285660E-04) number of electron 184.0000001 magnetization augmentation part 6.1482426 magnetization Broyden mixing: rms(total) = 0.36149E-02 rms(broyden)= 0.36136E-02 rms(prec ) = 0.41144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 7.0841 3.3743 2.3814 1.8092 1.8092 1.2555 0.9756 0.9756 1.0396 1.0396 0.8690 0.8690 0.8325 0.7457 0.7457 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.07115138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21465788 PAW double counting = 18920.50832049 -18776.04438168 entropy T*S EENTRO = 0.05002686 eigenvalues EBANDS = -2134.00998276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49466773 eV energy without entropy = -383.54469459 energy(sigma->0) = -383.51134335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2841258E-02 (-0.1663322E-04) number of electron 184.0000001 magnetization augmentation part 6.1482709 magnetization Broyden mixing: rms(total) = 0.12151E-02 rms(broyden)= 0.12007E-02 rms(prec ) = 0.14638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 7.5754 3.6418 2.2347 2.2347 1.4358 1.4358 1.1756 1.1756 0.9823 0.9823 0.9070 0.9070 0.8829 0.8829 0.7474 0.7474 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.41952423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20979631 PAW double counting = 18922.50452232 -18778.04027192 entropy T*S EENTRO = 0.04986107 eigenvalues EBANDS = -2133.65973539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49750899 eV energy without entropy = -383.54737006 energy(sigma->0) = -383.51412935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1227322E-02 (-0.5488026E-05) number of electron 184.0000001 magnetization augmentation part 6.1482068 magnetization Broyden mixing: rms(total) = 0.13941E-02 rms(broyden)= 0.13890E-02 rms(prec ) = 0.15682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 7.7086 3.6446 2.3499 2.3499 1.5580 1.5580 1.2295 1.2295 0.9726 0.9726 0.9079 0.9079 0.8786 0.8564 0.8564 0.7404 0.7404 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.53497720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20741494 PAW double counting = 18922.56307747 -18778.09871708 entropy T*S EENTRO = 0.04989563 eigenvalues EBANDS = -2133.54327293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49873631 eV energy without entropy = -383.54863194 energy(sigma->0) = -383.51536819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5151325E-03 (-0.1259171E-05) number of electron 184.0000001 magnetization augmentation part 6.1481641 magnetization Broyden mixing: rms(total) = 0.54376E-03 rms(broyden)= 0.54212E-03 rms(prec ) = 0.67025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5932 8.0294 4.3224 2.5631 2.5631 1.6120 1.6120 1.4750 0.9940 0.9940 1.1287 1.1287 0.9497 0.9497 0.8487 0.8626 0.8626 0.7476 0.7476 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.57966817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20703662 PAW double counting = 18922.25283858 -18777.78842164 entropy T*S EENTRO = 0.04992684 eigenvalues EBANDS = -2133.49880654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49925145 eV energy without entropy = -383.54917829 energy(sigma->0) = -383.51589373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5015993E-03 (-0.2401395E-05) number of electron 184.0000001 magnetization augmentation part 6.1481493 magnetization Broyden mixing: rms(total) = 0.57866E-03 rms(broyden)= 0.57849E-03 rms(prec ) = 0.66210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6249 8.2486 4.9561 2.6543 2.6543 1.8136 1.8136 1.2531 1.2316 1.2316 0.9787 0.9787 0.9642 0.9642 0.8555 0.8555 0.8707 0.8707 0.7430 0.7430 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.62385257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20607145 PAW double counting = 18922.37914464 -18777.91474184 entropy T*S EENTRO = 0.04990654 eigenvalues EBANDS = -2133.45412412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49975304 eV energy without entropy = -383.54965958 energy(sigma->0) = -383.51638856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2036990E-03 (-0.5899483E-06) number of electron 184.0000001 magnetization augmentation part 6.1481353 magnetization Broyden mixing: rms(total) = 0.39612E-03 rms(broyden)= 0.39534E-03 rms(prec ) = 0.45662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6361 8.4081 5.3005 2.6872 2.6872 1.8359 1.8359 1.3210 1.3210 0.9800 0.9800 1.1817 1.0755 1.0755 0.9015 0.9015 0.8561 0.8657 0.8657 0.7418 0.7418 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.63779348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20579108 PAW double counting = 18922.13243829 -18777.66805107 entropy T*S EENTRO = 0.04992760 eigenvalues EBANDS = -2133.44011203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49995674 eV energy without entropy = -383.54988434 energy(sigma->0) = -383.51659928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9415847E-04 (-0.3422481E-06) number of electron 184.0000001 magnetization augmentation part 6.1481413 magnetization Broyden mixing: rms(total) = 0.25917E-03 rms(broyden)= 0.25829E-03 rms(prec ) = 0.29703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6817 8.4714 5.7668 2.7874 2.6400 2.2572 2.2572 1.4970 1.4970 1.1914 0.9762 0.9762 1.0714 1.0714 0.9394 0.9394 0.8832 0.8832 0.8513 0.8513 0.7426 0.7426 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.64587772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20560191 PAW double counting = 18921.94073609 -18777.47638220 entropy T*S EENTRO = 0.04994801 eigenvalues EBANDS = -2133.43191985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50005090 eV energy without entropy = -383.54999891 energy(sigma->0) = -383.51670024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7425238E-04 (-0.2165213E-06) number of electron 184.0000001 magnetization augmentation part 6.1481460 magnetization Broyden mixing: rms(total) = 0.14900E-03 rms(broyden)= 0.14832E-03 rms(prec ) = 0.17681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7005 8.6646 6.0553 3.3927 2.4812 2.4812 1.8827 1.5717 1.5717 0.9742 0.9742 1.1453 1.1453 1.1056 1.1056 0.9421 0.9421 0.8791 0.8791 0.8826 0.8826 0.7431 0.7431 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.65781122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20565647 PAW double counting = 18921.85932218 -18777.39501401 entropy T*S EENTRO = 0.04993988 eigenvalues EBANDS = -2133.42006131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50012515 eV energy without entropy = -383.55006503 energy(sigma->0) = -383.51677178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3296651E-04 (-0.1498611E-06) number of electron 184.0000001 magnetization augmentation part 6.1481412 magnetization Broyden mixing: rms(total) = 0.13483E-03 rms(broyden)= 0.13449E-03 rms(prec ) = 0.14991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7423 8.7056 6.3362 3.7116 2.5194 2.5194 2.1690 2.1690 1.4841 1.4841 0.9755 0.9755 1.2331 0.9677 0.9677 1.0407 1.0407 0.8901 0.8901 0.9039 0.9039 0.8598 0.7427 0.7427 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.66851221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20575829 PAW double counting = 18921.75203181 -18777.28773188 entropy T*S EENTRO = 0.04993203 eigenvalues EBANDS = -2133.40947903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50015812 eV energy without entropy = -383.55009015 energy(sigma->0) = -383.51680213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1617554E-04 (-0.7882187E-07) number of electron 184.0000001 magnetization augmentation part 6.1481402 magnetization Broyden mixing: rms(total) = 0.15831E-03 rms(broyden)= 0.15821E-03 rms(prec ) = 0.17072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7623 8.8707 6.6649 4.3035 2.6126 2.6126 2.0870 2.0870 1.4299 1.4299 1.1693 1.1693 0.9768 0.9768 1.1827 1.0507 1.0507 0.9246 0.9246 0.8789 0.8789 0.8741 0.8741 0.7428 0.7428 0.3526 0.3526 0.3619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.67159302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20575165 PAW double counting = 18921.80319982 -18777.33888028 entropy T*S EENTRO = 0.04992788 eigenvalues EBANDS = -2133.40642320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50017430 eV energy without entropy = -383.55010218 energy(sigma->0) = -383.51681692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7787703E-05 (-0.4349072E-07) number of electron 184.0000001 magnetization augmentation part 6.1481402 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.61613727 -Hartree energ DENC = -20550.67546619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20573848 PAW double counting = 18921.84849313 -18777.38417723 entropy T*S EENTRO = 0.04992472 eigenvalues EBANDS = -2133.40253786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50018208 eV energy without entropy = -383.55010680 energy(sigma->0) = -383.51682366 -------------------------------------------------------------------------------------------------------- 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 -57.5842 2 -57.4214 3 -57.9676 4 -57.6532 5 -57.5709 6 -58.0297 7 -93.0657 8 -93.5222 9 -93.0532 10 -92.7899 11 -92.7723 12 -93.1829 13 -93.5812 14 -93.1344 15 -92.8239 16 -92.7973 17 -79.3666 18 -79.7132 19 -80.4313 20 -80.2442 21 -79.5192 22 -79.8124 23 -80.5060 24 -80.2975 25 -71.9790 26 -72.2240 27 -72.2473 28 -71.9392 29 -72.1546 30 -72.3300 31 -41.7008 32 -41.6061 33 -43.4109 34 -41.2185 35 -41.1736 36 -41.2788 37 -41.7652 38 -41.7999 39 -41.7340 40 -44.7536 41 -44.6875 42 -39.7547 43 -39.7305 44 -39.7051 45 -39.7638 46 -39.7202 47 -39.8006 48 -42.9201 49 -42.9352 50 -42.9081 51 -42.9654 52 -41.7724 53 -41.6853 54 -43.5520 55 -41.3885 56 -41.3291 57 -41.4745 58 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-5.8940 2.00001 89 -5.3940 2.05849 90 -5.3889 2.05416 91 -5.3453 1.98121 92 -5.3211 1.90614 93 -0.8347 -0.00000 94 -0.7637 -0.00000 95 -0.3730 -0.00000 96 -0.3247 -0.00000 97 -0.2009 -0.00000 98 -0.1085 -0.00000 99 -0.0510 -0.00000 100 -0.0273 -0.00000 101 0.1464 0.00000 102 0.2461 0.00000 103 0.2858 0.00000 104 0.3408 0.00000 105 0.3806 0.00000 106 0.4073 0.00000 107 0.5192 0.00000 108 0.5289 0.00000 109 0.5522 0.00000 110 0.6099 0.00000 111 0.6428 0.00000 112 0.6649 0.00000 113 0.6779 0.00000 114 0.7029 0.00000 115 0.7522 0.00000 116 0.7746 0.00000 117 0.8031 0.00000 118 0.8198 0.00000 119 0.8353 0.00000 120 0.8524 0.00000 121 0.9076 0.00000 122 0.9232 0.00000 123 0.9271 0.00000 124 1.0471 0.00000 125 1.0562 0.00000 126 1.0841 0.00000 127 1.0964 0.00000 128 1.1164 0.00000 129 1.1608 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 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.247 -3.070 0.101 0.203 -0.039 0.015 0.031 -0.006 -3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004 0.101 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 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 5022.09515 3841.21989 5330.28823 625.84185 -454.52449 1361.40194 Hartree 7006.61870 5972.96135 7571.10001 527.14169 -382.03700 1314.04562 E(xc) -723.83147 -724.09669 -723.90070 0.27643 -0.29622 -0.08186 Local -14020.32264-11803.13109-14868.67621 -1145.23137 814.89206 -2677.35273 n-local -65.34921 -62.96931 -64.66333 -0.04698 -0.31283 -1.34764 augment 10.96441 10.20166 10.07542 -0.35488 1.46574 -0.05306 Kinetic 2746.14367 2742.08626 2721.80385 -7.44403 20.74736 3.53002 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9186506 -10.9651759 -11.2099875 0.1827136 -0.0653805 0.1422808 in kB -1.9437349 -1.9520174 -1.9955987 0.0325266 -0.0116390 0.0253288 external PRESSURE = -1.9637837 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 ----------------------------------------------------------------------------------------------- 0.963E+02 -.309E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 -.676E-04 0.214E-05 0.481E-04 0.552E+02 0.183E+03 0.275E+02 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0.426E-04 -.281E+02 -.580E+02 -.551E+02 0.294E+02 0.650E+02 0.568E+02 -.132E+01 -.689E+01 -.168E+01 -.765E-04 -.402E-03 -.960E-04 -.757E+02 0.573E+02 -.448E+02 0.814E+02 -.615E+02 0.463E+02 -.569E+01 0.417E+01 -.149E+01 -.329E-03 0.229E-03 -.968E-04 -.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.477E+01 0.964E-04 0.585E-04 -.359E-04 -.350E+02 0.831E+02 -.330E+02 0.369E+02 -.885E+02 0.373E+02 -.195E+01 0.538E+01 -.430E+01 0.411E-04 -.366E-04 0.109E-03 ----------------------------------------------------------------------------------------------- 0.395E+02 -.588E+02 -.320E+02 0.199E-12 -.426E-13 0.142E-13 -.395E+02 0.587E+02 0.320E+02 0.989E-03 -.254E-02 0.445E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23087 10.56464 4.71042 0.004454 -0.000631 0.000535 7.78902 7.96115 3.97851 -0.001777 -0.003615 0.003610 3.88331 9.14037 3.22925 0.000890 0.002272 -0.000902 19.57636 12.75254 7.47948 0.007282 0.002999 -0.000485 16.68226 11.59830 7.50203 0.003483 -0.000503 0.016054 18.07738 15.49401 7.47758 0.001603 0.002215 -0.002139 7.84860 9.82470 4.08361 -0.014020 -0.007939 -0.013049 4.83023 10.73424 3.49556 0.000788 0.002016 -0.002950 10.59291 10.80904 5.22512 -0.012360 0.013659 0.002918 13.26539 9.51807 5.23337 -0.001986 0.000137 -0.022269 11.02313 8.46689 7.09079 -0.000353 -0.014476 0.002167 18.39255 11.47597 6.76161 0.013309 -0.006044 0.019882 19.50492 14.48504 6.80642 0.015885 0.007246 0.006116 19.30018 8.42308 6.70716 0.002747 0.004095 0.019776 17.35331 6.39436 5.65061 -0.020158 0.025007 0.021114 17.19800 7.31177 8.57441 0.062475 0.020657 0.075759 8.22536 10.48507 2.61553 0.003261 -0.013331 -0.006839 9.04839 10.23017 5.14662 0.015302 0.005324 0.005210 5.56546 11.25091 2.08132 -0.002196 0.000159 0.001551 3.77043 11.95718 3.90055 0.004592 -0.000568 0.003295 18.31867 11.64163 5.11683 -0.011189 0.005320 0.001284 18.98412 9.98106 7.12533 0.005568 0.009543 -0.005672 19.37903 14.26900 5.14925 0.008437 -0.001824 -0.004933 20.93344 15.31261 7.04185 -0.004037 0.003398 0.000277 11.63436 9.55071 5.84953 0.004791 0.002592 -0.004409 10.14898 9.22239 8.37186 -0.000701 0.002473 0.005256 13.92053 11.11405 5.32272 -0.013698 0.002059 -0.014341 17.94037 7.37915 6.97943 -0.008936 -0.009769 -0.026229 18.25728 7.68826 9.87992 -0.110660 -0.024365 -0.069417 18.40237 5.14084 5.09031 0.027688 -0.030971 -0.000787 5.88232 9.99252 5.58760 0.001052 0.003099 -0.001428 6.46626 11.58151 5.07255 0.000499 -0.000923 -0.003603 7.46062 10.88945 2.15454 -0.003501 -0.000464 -0.002742 7.63439 7.50097 4.96586 -0.004258 -0.004359 0.002909 8.74061 7.58055 3.57702 -0.002311 -0.002937 0.001071 6.98593 7.61955 3.30776 -0.002004 0.001296 0.000794 3.08794 9.26463 2.47843 -0.000426 0.002620 -0.001727 3.41705 8.78583 4.16209 -0.002736 0.002656 -0.001122 4.55535 8.34402 2.87521 -0.003499 -0.002284 -0.000987 5.00985 11.71310 1.43388 -0.001589 0.001686 0.000341 2.91849 11.70983 4.29066 0.000687 -0.003922 0.000976 11.08444 11.20919 3.87715 0.003491 0.002796 0.002044 10.55830 11.98652 6.14096 -0.000931 -0.007041 -0.001304 13.98799 8.47215 6.02359 0.000667 -0.000316 -0.004406 13.33026 9.17094 3.78191 -0.008773 -0.010653 0.001619 10.07918 7.48362 6.48631 0.000742 0.000328 -0.001251 12.20742 7.78149 7.67955 -0.001354 0.000765 -0.001952 9.20068 9.55236 8.20731 -0.006071 -0.002115 -0.003887 10.62880 9.83110 9.03141 -0.003376 0.000503 -0.001531 14.61277 11.41147 4.63805 -0.002743 -0.009285 -0.007617 14.09415 11.55763 6.22182 -0.027848 0.002913 -0.014957 19.45171 12.78257 8.57562 0.004240 0.001571 -0.001512 20.59827 12.37743 7.29257 0.010089 0.007191 -0.000360 18.69091 12.48736 4.78855 -0.002483 -0.002091 0.000046 16.68413 11.40063 8.58416 0.013612 0.008783 0.010863 16.02503 10.85627 7.02429 0.020086 -0.009015 0.018757 16.24635 12.59617 7.33567 0.005767 -0.007528 0.006703 18.05427 16.50245 7.03650 0.000679 0.003051 -0.000505 18.13862 15.60466 8.57172 0.003075 0.001747 -0.001445 17.11519 15.01108 7.24990 -0.002652 -0.000301 0.000343 19.61660 15.01764 4.57960 0.002594 -0.000071 -0.001053 20.94327 16.01343 7.71115 -0.000056 0.003485 0.001513 19.64573 8.32184 5.25612 0.000524 0.000439 -0.003890 20.47570 8.01557 7.52920 0.003897 -0.000330 0.001032 16.09962 5.75541 6.14403 0.002820 0.004238 -0.000175 17.10787 7.25190 4.45774 -0.001379 0.005613 -0.004557 16.08310 8.29988 8.67059 -0.008038 -0.004742 -0.000258 16.68443 5.92315 8.75216 -0.002301 -0.010736 -0.002681 18.45269 8.65943 10.10401 0.009949 0.043641 0.008744 19.06619 7.10665 10.07730 0.050761 -0.030019 0.012764 19.14147 5.36232 4.42668 -0.014544 -0.002360 0.004195 18.68922 4.38462 5.70892 -0.012842 0.015933 -0.020146 ----------------------------------------------------------------------------------- total drift: 0.016100 -0.041428 0.014391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5001820844 eV energy without entropy= -383.5501068035 energy(sigma->0) = -383.51682366 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.238 1.901 11 0.679 0.981 0.235 1.896 12 0.666 0.960 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 719.434 User time (sec): 646.950 System time (sec): 72.484 Elapsed time (sec): 721.501 Maximum memory used (kb): 1303412. Average memory used (kb): N/A Minor page faults: 390969 Major page faults: 0 Voluntary context switches: 13282