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 00:57:54 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 35 1.10 36 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 1.66 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 1.66 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 0.220- 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 0.586 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) 0.207672700 0.528234330 0.314024170 0.259636370 0.398078590 0.265190160 0.129439250 0.457016680 0.215281410 0.652522560 0.637589070 0.498656050 0.556010950 0.579908900 0.499977310 0.602585420 0.774686770 0.498523950 0.261603840 0.491256590 0.272236500 0.160986180 0.536725630 0.233021000 0.353088260 0.540462120 0.348315600 0.442195290 0.475934440 0.348935680 0.367433630 0.423346750 0.472682240 0.613057730 0.573765160 0.450749820 0.650169260 0.724229790 0.453797790 0.643327910 0.421140430 0.447134660 0.578453950 0.319688850 0.376725370 0.573297780 0.365619530 0.571615590 0.274193980 0.524351140 0.174425770 0.301605780 0.511516020 0.343141060 0.185501480 0.562542200 0.138751040 0.125653570 0.597877720 0.259969410 0.610690650 0.582045930 0.341069920 0.632763850 0.499025870 0.475029800 0.645908570 0.713466990 0.343310400 0.697779330 0.765597580 0.469470550 0.387816660 0.477544800 0.389912660 0.338302530 0.461140290 0.558102870 0.464101520 0.555669940 0.355028650 0.598013380 0.368950860 0.465329850 0.608539070 0.384388840 0.658671660 0.613461490 0.257036610 0.339416440 0.196069600 0.499622790 0.372506030 0.215520310 0.579065640 0.338193750 0.248674460 0.544470500 0.143653740 0.254485440 0.375089040 0.331025130 0.291354940 0.379047770 0.238428510 0.232866770 0.380966550 0.220495050 0.102923880 0.463210450 0.165226100 0.113902720 0.439269260 0.277467530 0.151849140 0.417213620 0.191667230 0.166993420 0.585647940 0.095564410 0.097262260 0.585517150 0.286020730 0.369458000 0.560429770 0.258429400 0.351935070 0.599300130 0.409332250 0.466261120 0.423606900 0.401611390 0.444353500 0.458633910 0.252230080 0.335954390 0.374180460 0.432423210 0.406899450 0.389087100 0.511981100 0.306687760 0.477633320 0.547163380 0.354303030 0.491545950 0.602097310 0.487079350 0.570630270 0.309270030 0.469939110 0.577872470 0.414912850 0.648388860 0.639125460 0.571734980 0.686585980 0.618819020 0.486196770 0.623051490 0.624382900 0.319261880 0.556111630 0.569967210 0.572101740 0.534034520 0.542892180 0.468145440 0.541529170 0.629830310 0.488996590 0.601818680 0.825114860 0.469120200 0.604629200 0.780213490 0.571468210 0.570513080 0.750533590 0.483326540 0.653887320 0.750876600 0.305346350 0.698120880 0.800642940 0.514081650 0.654876660 0.416076330 0.350386290 0.682526930 0.400758430 0.501935560 0.536670420 0.287738350 0.409600300 0.570276010 0.362590560 0.297154660 0.536138440 0.415012810 0.577990240 0.556141840 0.296187040 0.583471920 0.615121580 0.433009890 0.673640960 0.635580090 0.355284380 0.671825610 0.638078620 0.268101180 0.295178790 0.623009810 0.219266000 0.380646800 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) 0.20767270 0.52823433 0.31402417 0.25963637 0.39807859 0.26519016 0.12943925 0.45701668 0.21528141 0.65252256 0.63758907 0.49865605 0.55601095 0.57990890 0.49997731 0.60258542 0.77468677 0.49852395 0.26160384 0.49125659 0.27223650 0.16098618 0.53672563 0.23302100 0.35308826 0.54046212 0.34831560 0.44219529 0.47593444 0.34893568 0.36743363 0.42334675 0.47268224 0.61305773 0.57376516 0.45074982 0.65016926 0.72422979 0.45379779 0.64332791 0.42114043 0.44713466 0.57845395 0.31968885 0.37672537 0.57329778 0.36561953 0.57161559 0.27419398 0.52435114 0.17442577 0.30160578 0.51151602 0.34314106 0.18550148 0.56254220 0.13875104 0.12565357 0.59787772 0.25996941 0.61069065 0.58204593 0.34106992 0.63276385 0.49902587 0.47502980 0.64590857 0.71346699 0.34331040 0.69777933 0.76559758 0.46947055 0.38781666 0.47754480 0.38991266 0.33830253 0.46114029 0.55810287 0.46410152 0.55566994 0.35502865 0.59801338 0.36895086 0.46532985 0.60853907 0.38438884 0.65867166 0.61346149 0.25703661 0.33941644 0.19606960 0.49962279 0.37250603 0.21552031 0.57906564 0.33819375 0.24867446 0.54447050 0.14365374 0.25448544 0.37508904 0.33102513 0.29135494 0.37904777 0.23842851 0.23286677 0.38096655 0.22049505 0.10292388 0.46321045 0.16522610 0.11390272 0.43926926 0.27746753 0.15184914 0.41721362 0.19166723 0.16699342 0.58564794 0.09556441 0.09726226 0.58551715 0.28602073 0.36945800 0.56042977 0.25842940 0.35193507 0.59930013 0.40933225 0.46626112 0.42360690 0.40161139 0.44435350 0.45863391 0.25223008 0.33595439 0.37418046 0.43242321 0.40689945 0.38908710 0.51198110 0.30668776 0.47763332 0.54716338 0.35430303 0.49154595 0.60209731 0.48707935 0.57063027 0.30927003 0.46993911 0.57787247 0.41491285 0.64838886 0.63912546 0.57173498 0.68658598 0.61881902 0.48619677 0.62305149 0.62438290 0.31926188 0.55611163 0.56996721 0.57210174 0.53403452 0.54289218 0.46814544 0.54152917 0.62983031 0.48899659 0.60181868 0.82511486 0.46912020 0.60462920 0.78021349 0.57146821 0.57051308 0.75053359 0.48332654 0.65388732 0.75087660 0.30534635 0.69812088 0.80064294 0.51408165 0.65487666 0.41607633 0.35038629 0.68252693 0.40075843 0.50193556 0.53667042 0.28773835 0.40960030 0.57027601 0.36259056 0.29715466 0.53613844 0.41501281 0.57799024 0.55614184 0.29618704 0.58347192 0.61512158 0.43300989 0.67364096 0.63558009 0.35528438 0.67182561 0.63807862 0.26810118 0.29517879 0.62300981 0.21926600 0.38064680 position of ions in cartesian coordinates (Angst): 6.23018100 10.56468660 4.71036255 7.78909110 7.96157180 3.97785240 3.88317750 9.14033360 3.22922115 19.57567680 12.75178140 7.47984075 16.68032850 11.59817800 7.49965965 18.07756260 15.49373540 7.47785925 7.84811520 9.82513180 4.08354750 4.82958540 10.73451260 3.49531500 10.59264780 10.80924240 5.22473400 13.26585870 9.51868880 5.23403520 11.02300890 8.46693500 7.09023360 18.39173190 11.47530320 6.76124730 19.50507780 14.48459580 6.80696685 19.29983730 8.42280860 6.70701990 17.35361850 6.39377700 5.65088055 17.19893340 7.31239060 8.57423385 8.22581940 10.48702280 2.61638655 9.04817340 10.23032040 5.14711590 5.56504440 11.25084400 2.08126560 3.76960710 11.95755440 3.89954115 18.32071950 11.64091860 5.11604880 18.98291550 9.98051740 7.12544700 19.37725710 14.26933980 5.14965600 20.93337990 15.31195160 7.04205825 11.63449980 9.55089600 5.84868990 10.14907590 9.22280580 8.37154305 13.92304560 11.11339880 5.32542975 17.94040140 7.37901720 6.97994775 18.25617210 7.68777680 9.88007490 18.40384470 5.14073220 5.09124660 5.88208800 9.99245580 5.58759045 6.46560930 11.58131280 5.07290625 7.46023380 10.88941000 2.15480610 7.63456320 7.50178080 4.96537695 8.74064820 7.58095540 3.57642765 6.98600310 7.61933100 3.30742575 3.08771640 9.26420900 2.47839150 3.41708160 8.78538520 4.16201295 4.55547420 8.34427240 2.87500845 5.00980260 11.71295880 1.43346615 2.91786780 11.71034300 4.29031095 11.08374000 11.20859540 3.87644100 10.55805210 11.98600260 6.13998375 13.98783360 8.47213800 6.02417085 13.33060500 9.17267820 3.78345120 10.07863170 7.48360920 6.48634815 12.20698350 7.78174200 7.67971650 9.20063280 9.55266640 8.20745070 10.62909090 9.83091900 9.03145965 14.61238050 11.41260540 4.63905045 14.09817330 11.55744940 6.22369275 19.45166580 12.78250920 8.57602470 20.59757940 12.37638040 7.29295155 18.69154470 12.48765800 4.78892820 16.68334890 11.39934420 8.58152610 16.02103560 10.85784360 7.02218160 16.24587510 12.59660620 7.33494885 18.05456040 16.50229720 7.03680300 18.13887600 15.60426980 8.57202315 17.11539240 15.01067180 7.24989810 19.61661960 15.01753200 4.58019525 20.94362640 16.01285880 7.71122475 19.64629980 8.32152660 5.25579435 20.47580790 8.01516860 7.52903340 16.10011260 5.75476700 6.14400450 17.10828030 7.25181120 4.45731990 16.08415320 8.30025620 8.66985360 16.68425520 5.92374080 8.75207880 18.45364740 8.66019780 10.10461440 19.06740270 7.10568760 10.07738415 19.14235860 5.36202360 4.42768185 18.69029430 4.38532000 5.70970200 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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 2384 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) : 0.1448837E+04 (-0.4419509E+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 = 14194.28573793 -Hartree energ DENC = -19712.51408104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85021796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00197502 eigenvalues EBANDS = -1102.63693548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.83686658 eV energy without entropy = 1448.83489156 energy(sigma->0) = 1448.83620824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224090E+04 (-0.1148303E+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 = 14194.28573793 -Hartree energ DENC = -19712.51408104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85021796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03513404 eigenvalues EBANDS = -2326.75977960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.74718148 eV energy without entropy = 224.71204744 energy(sigma->0) = 224.73547014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872012E+03 (-0.5835647E+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 = 14194.28573793 -Hartree energ DENC = -19712.51408104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85021796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02600113 eigenvalues EBANDS = -2913.95185560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.45402743 eV energy without entropy = -362.48002856 energy(sigma->0) = -362.46269447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7093031E+02 (-0.7069879E+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 = 14194.28573793 -Hartree energ DENC = -19712.51408104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85021796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03930847 eigenvalues EBANDS = -2984.89547118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38433566 eV energy without entropy = -433.42364413 energy(sigma->0) = -433.39743848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590693E+01 (-0.1587977E+01) number of electron 183.9999984 magnetization augmentation part 8.2854647 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -19712.51408104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85021796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951887 eigenvalues EBANDS = -2986.48637410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97502819 eV energy without entropy = -435.01454706 energy(sigma->0) = -434.98820114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4592628E+02 (-0.1479236E+02) number of electron 183.9999991 magnetization augmentation part 6.3926450 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20141.06802077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.14737185 PAW double counting = 10122.18368572 -9976.69141436 entropy T*S EENTRO = 0.05059303 eigenvalues EBANDS = -2532.19840666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04874765 eV energy without entropy = -389.09934069 energy(sigma->0) = -389.06561200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3446091E+01 (-0.1363257E+01) number of electron 183.9999990 magnetization augmentation part 6.0996322 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.2881 1.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20284.09851189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35785269 PAW double counting = 15017.48160760 -14872.71154352 entropy T*S EENTRO = 0.02959373 eigenvalues EBANDS = -2393.18909860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60265645 eV energy without entropy = -385.63225018 energy(sigma->0) = -385.61252103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1474204E+01 (-0.2007367E+00) number of electron 183.9999990 magnetization augmentation part 6.1957930 magnetization Broyden mixing: rms(total) = 0.43077E+00 rms(broyden)= 0.43070E+00 rms(prec ) = 0.45003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 2.2734 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20357.07778998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32627621 PAW double counting = 17234.29360293 -17089.73230592 entropy T*S EENTRO = 0.04762668 eigenvalues EBANDS = -2322.51330639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12845293 eV energy without entropy = -384.17607961 energy(sigma->0) = -384.14432849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5467172E+00 (-0.1204184E+00) number of electron 183.9999989 magnetization augmentation part 6.1676877 magnetization Broyden mixing: rms(total) = 0.11655E+00 rms(broyden)= 0.11642E+00 rms(prec ) = 0.13531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 2.3070 1.0515 0.9597 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20440.09277836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52373165 PAW double counting = 18921.68954080 -18777.43659210 entropy T*S EENTRO = 0.03052195 eigenvalues EBANDS = -2242.82360320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58173574 eV energy without entropy = -383.61225769 energy(sigma->0) = -383.59190972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6543422E-01 (-0.1330657E-01) number of electron 183.9999989 magnetization augmentation part 6.1576382 magnetization Broyden mixing: rms(total) = 0.93282E-01 rms(broyden)= 0.93235E-01 rms(prec ) = 0.10999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 2.2538 1.2708 0.8708 1.0067 1.0067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20457.88030359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00475740 PAW double counting = 18994.48274764 -18850.20203803 entropy T*S EENTRO = 0.04360107 eigenvalues EBANDS = -2225.49250954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51630152 eV energy without entropy = -383.55990260 energy(sigma->0) = -383.53083521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2504767E-01 (-0.1489146E-01) number of electron 183.9999990 magnetization augmentation part 6.1598009 magnetization Broyden mixing: rms(total) = 0.88153E-01 rms(broyden)= 0.87964E-01 rms(prec ) = 0.10342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1730 2.2512 1.4313 1.0325 1.0325 0.6452 0.6452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20471.64147862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21202128 PAW double counting = 18979.38130372 -18835.04084780 entropy T*S EENTRO = 0.05273036 eigenvalues EBANDS = -2211.98242632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49125385 eV energy without entropy = -383.54398421 energy(sigma->0) = -383.50883064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2738802E-01 (-0.4214382E-02) number of electron 183.9999989 magnetization augmentation part 6.1558729 magnetization Broyden mixing: rms(total) = 0.45460E-01 rms(broyden)= 0.45383E-01 rms(prec ) = 0.60492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 2.0403 2.0403 1.1265 1.1265 0.8464 0.6063 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20481.43278543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42039314 PAW double counting = 18991.52550082 -18847.16350124 entropy T*S EENTRO = 0.05059704 eigenvalues EBANDS = -2202.39151368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46386583 eV energy without entropy = -383.51446287 energy(sigma->0) = -383.48073151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1060643E-01 (-0.2190472E-02) number of electron 183.9999990 magnetization augmentation part 6.1536077 magnetization Broyden mixing: rms(total) = 0.53446E-01 rms(broyden)= 0.53364E-01 rms(prec ) = 0.63948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 2.2567 2.2567 1.0761 1.0761 0.8507 0.8507 0.5326 0.5326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20497.63618383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68457879 PAW double counting = 18973.73398881 -18829.33113971 entropy T*S EENTRO = 0.04954476 eigenvalues EBANDS = -2186.48149175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45325940 eV energy without entropy = -383.50280416 energy(sigma->0) = -383.46977432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5675974E-02 (-0.2432836E-02) number of electron 183.9999989 magnetization augmentation part 6.1511694 magnetization Broyden mixing: rms(total) = 0.32739E-01 rms(broyden)= 0.32549E-01 rms(prec ) = 0.43659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 2.6977 2.6977 1.1425 1.1425 0.9948 0.8490 0.8490 0.4343 0.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20505.64052554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80428338 PAW double counting = 18963.48667075 -18819.06712237 entropy T*S EENTRO = 0.05120191 eigenvalues EBANDS = -2178.60953509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44758343 eV energy without entropy = -383.49878534 energy(sigma->0) = -383.46465073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3724965E-03 (-0.3524100E-02) number of electron 183.9999990 magnetization augmentation part 6.1500255 magnetization Broyden mixing: rms(total) = 0.30263E-01 rms(broyden)= 0.30131E-01 rms(prec ) = 0.36711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2299 3.0777 2.5503 1.1558 1.1558 0.9907 0.9907 0.7861 0.7861 0.4032 0.4032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20522.84432040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04898218 PAW double counting = 18945.59704613 -18801.14461683 entropy T*S EENTRO = 0.04995138 eigenvalues EBANDS = -2161.68169692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44721093 eV energy without entropy = -383.49716231 energy(sigma->0) = -383.46386139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4927328E-02 (-0.5677637E-03) number of electron 183.9999989 magnetization augmentation part 6.1486397 magnetization Broyden mixing: rms(total) = 0.15637E-01 rms(broyden)= 0.15578E-01 rms(prec ) = 0.21108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 3.3300 2.5007 1.1618 1.1618 1.0841 0.8623 0.8623 0.6740 0.6740 0.3995 0.3995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20529.57496673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11963906 PAW double counting = 18934.18912384 -18789.73420540 entropy T*S EENTRO = 0.04934336 eigenvalues EBANDS = -2155.02851592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45213826 eV energy without entropy = -383.50148162 energy(sigma->0) = -383.46858605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5535311E-02 (-0.2509736E-03) number of electron 183.9999989 magnetization augmentation part 6.1490019 magnetization Broyden mixing: rms(total) = 0.14388E-01 rms(broyden)= 0.14350E-01 rms(prec ) = 0.18515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 3.7975 2.4976 1.3822 1.3822 1.0640 1.0640 0.8727 0.8727 0.7365 0.4733 0.4214 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20534.20371021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15474187 PAW double counting = 18927.70311992 -18783.24377058 entropy T*S EENTRO = 0.05007292 eigenvalues EBANDS = -2150.44557101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45767357 eV energy without entropy = -383.50774649 energy(sigma->0) = -383.47436454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1138463E-01 (-0.3073260E-03) number of electron 183.9999989 magnetization augmentation part 6.1482398 magnetization Broyden mixing: rms(total) = 0.11157E-01 rms(broyden)= 0.11121E-01 rms(prec ) = 0.13696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 4.8467 2.5024 2.3990 1.0903 1.0903 0.9991 0.9991 0.7735 0.7735 0.8256 0.4151 0.4151 0.4315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20542.27621045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20347363 PAW double counting = 18916.16609017 -18771.70269792 entropy T*S EENTRO = 0.04934521 eigenvalues EBANDS = -2142.43650236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46905820 eV energy without entropy = -383.51840341 energy(sigma->0) = -383.48550661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8462041E-02 (-0.2735785E-03) number of electron 183.9999989 magnetization augmentation part 6.1482946 magnetization Broyden mixing: rms(total) = 0.10158E-01 rms(broyden)= 0.10119E-01 rms(prec ) = 0.11790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 5.5172 2.6297 2.4011 1.1851 1.0872 1.0872 0.9043 0.9043 0.8531 0.8531 0.7371 0.4107 0.4107 0.4211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20547.49313658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22797745 PAW double counting = 18913.09229961 -18768.62929667 entropy T*S EENTRO = 0.05010373 eigenvalues EBANDS = -2137.25291130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47752024 eV energy without entropy = -383.52762397 energy(sigma->0) = -383.49422149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5096900E-02 (-0.1290776E-03) number of electron 183.9999989 magnetization augmentation part 6.1484732 magnetization Broyden mixing: rms(total) = 0.42051E-02 rms(broyden)= 0.41881E-02 rms(prec ) = 0.52002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 5.8768 2.7224 2.4698 1.2479 1.0640 1.0640 1.1026 1.1026 0.7971 0.7971 0.7007 0.7007 0.4109 0.4109 0.4191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20549.09330705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22786716 PAW double counting = 18912.97250238 -18768.50872699 entropy T*S EENTRO = 0.05003588 eigenvalues EBANDS = -2135.65843205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48261714 eV energy without entropy = -383.53265302 energy(sigma->0) = -383.49929577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5459445E-02 (-0.3947237E-04) number of electron 183.9999989 magnetization augmentation part 6.1480552 magnetization Broyden mixing: rms(total) = 0.59055E-02 rms(broyden)= 0.58932E-02 rms(prec ) = 0.65984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 6.2370 2.9272 2.4934 1.3311 1.3311 1.3181 0.8740 0.8740 0.9204 0.9204 0.8082 0.8082 0.6590 0.4108 0.4108 0.4247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20549.92002037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22295443 PAW double counting = 18918.02732528 -18773.56396748 entropy T*S EENTRO = 0.05016971 eigenvalues EBANDS = -2134.83198168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48807659 eV energy without entropy = -383.53824630 energy(sigma->0) = -383.50479982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4232488E-02 (-0.2092925E-04) number of electron 183.9999989 magnetization augmentation part 6.1480935 magnetization Broyden mixing: rms(total) = 0.29445E-02 rms(broyden)= 0.29425E-02 rms(prec ) = 0.34282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 6.8996 3.3106 2.3455 2.1448 0.9671 0.9671 1.1370 1.1370 1.0198 1.0198 0.8074 0.8074 0.7493 0.7493 0.4108 0.4108 0.4235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20550.50914318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21609558 PAW double counting = 18922.06009966 -18777.59624481 entropy T*S EENTRO = 0.05002893 eigenvalues EBANDS = -2134.24058877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49230908 eV energy without entropy = -383.54233800 energy(sigma->0) = -383.50898538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3632661E-02 (-0.2594077E-04) number of electron 183.9999989 magnetization augmentation part 6.1481314 magnetization Broyden mixing: rms(total) = 0.15170E-02 rms(broyden)= 0.15063E-02 rms(prec ) = 0.18512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 7.4719 3.6546 2.4184 2.4184 1.2373 1.1275 1.1275 0.9633 0.9633 1.0450 0.8042 0.8042 0.8505 0.7400 0.7400 0.4108 0.4108 0.4235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20550.97738442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20875791 PAW double counting = 18924.16751785 -18779.70279940 entropy T*S EENTRO = 0.04991053 eigenvalues EBANDS = -2133.76938772 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49594174 eV energy without entropy = -383.54585227 energy(sigma->0) = -383.51257858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1482519E-02 (-0.5707791E-05) number of electron 183.9999989 magnetization augmentation part 6.1480334 magnetization Broyden mixing: rms(total) = 0.10418E-02 rms(broyden)= 0.10380E-02 rms(prec ) = 0.12553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5730 7.7168 4.0998 2.4879 2.4879 1.2868 1.2868 1.1858 1.1858 0.9983 0.9983 1.0218 0.8170 0.8170 0.7570 0.7570 0.7383 0.4108 0.4108 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20551.17091501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20683850 PAW double counting = 18924.42944980 -18779.96457248 entropy T*S EENTRO = 0.04997327 eigenvalues EBANDS = -2133.57564186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49742426 eV energy without entropy = -383.54739753 energy(sigma->0) = -383.51408201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9945152E-03 (-0.3771594E-05) number of electron 183.9999989 magnetization augmentation part 6.1480245 magnetization Broyden mixing: rms(total) = 0.77954E-03 rms(broyden)= 0.77856E-03 rms(prec ) = 0.92166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6454 8.1098 4.7595 2.5634 2.5634 2.1497 0.9798 0.9798 1.1567 1.1567 1.2028 1.2028 0.8110 0.8110 0.9433 0.7797 0.7467 0.7467 0.4108 0.4108 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20551.23669696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20470781 PAW double counting = 18924.04183831 -18779.57703095 entropy T*S EENTRO = 0.04996042 eigenvalues EBANDS = -2133.50864092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49841877 eV energy without entropy = -383.54837920 energy(sigma->0) = -383.51507225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6568866E-03 (-0.3184115E-05) number of electron 183.9999989 magnetization augmentation part 6.1479792 magnetization Broyden mixing: rms(total) = 0.72886E-03 rms(broyden)= 0.72618E-03 rms(prec ) = 0.80897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6519 8.2015 5.2173 2.6714 2.6714 2.1964 0.9893 0.9893 1.2389 1.2389 1.1405 1.1405 0.8199 0.8199 0.9981 0.8014 0.8014 0.7542 0.7542 0.4108 0.4108 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20551.29943578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20467182 PAW double counting = 18923.27468076 -18778.81020420 entropy T*S EENTRO = 0.04997354 eigenvalues EBANDS = -2133.44620533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49907566 eV energy without entropy = -383.54904920 energy(sigma->0) = -383.51573351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1573160E-03 (-0.3997751E-06) number of electron 183.9999989 magnetization augmentation part 6.1479679 magnetization Broyden mixing: rms(total) = 0.40327E-03 rms(broyden)= 0.40262E-03 rms(prec ) = 0.44854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 8.2549 5.3940 2.7563 2.7563 2.0336 1.4819 1.2128 1.2128 1.0023 1.0023 1.1161 1.1161 0.8141 0.8141 0.9285 0.9285 0.7253 0.7253 0.7423 0.4108 0.4108 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20551.32237952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20476445 PAW double counting = 18923.06845079 -18778.60401585 entropy T*S EENTRO = 0.04996104 eigenvalues EBANDS = -2133.42345741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49923297 eV energy without entropy = -383.54919401 energy(sigma->0) = -383.51588665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1021394E-03 (-0.3731012E-06) number of electron 183.9999989 magnetization augmentation part 6.1479707 magnetization Broyden mixing: rms(total) = 0.28940E-03 rms(broyden)= 0.28837E-03 rms(prec ) = 0.33156E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6507 8.3900 5.5771 2.9793 2.5845 2.0260 1.7662 1.1561 1.1561 1.1332 1.1332 0.9836 0.9836 1.0691 1.0691 0.8140 0.8140 0.7821 0.7821 0.7603 0.7603 0.4108 0.4108 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20551.34257493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20483070 PAW double counting = 18922.92417386 -18778.45968647 entropy T*S EENTRO = 0.04995453 eigenvalues EBANDS = -2133.40347634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49933511 eV energy without entropy = -383.54928965 energy(sigma->0) = -383.51598662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5272196E-04 (-0.1590042E-06) number of electron 183.9999989 magnetization augmentation part 6.1479821 magnetization Broyden mixing: rms(total) = 0.16524E-03 rms(broyden)= 0.16472E-03 rms(prec ) = 0.19656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6747 8.5209 5.7729 3.2035 2.4354 1.9756 1.9756 1.3298 1.3298 1.3221 1.2292 1.2292 0.9895 0.9895 0.8135 0.8135 0.9550 0.9550 0.8104 0.8104 0.7436 0.7436 0.4108 0.4108 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20551.34873346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20466216 PAW double counting = 18922.89987650 -18778.43536750 entropy T*S EENTRO = 0.04996134 eigenvalues EBANDS = -2133.39723042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49938784 eV energy without entropy = -383.54934918 energy(sigma->0) = -383.51604162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4845086E-04 (-0.1577818E-06) number of electron 183.9999989 magnetization augmentation part 6.1479968 magnetization Broyden mixing: rms(total) = 0.19169E-03 rms(broyden)= 0.19149E-03 rms(prec ) = 0.21787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7123 8.7113 6.1285 3.7353 2.4254 2.3420 2.3420 1.2381 1.2381 0.9841 0.9841 1.1801 1.1801 1.2436 1.2436 0.8144 0.8144 0.9477 0.8667 0.8667 0.7842 0.7464 0.7464 0.4108 0.4108 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20551.35744820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20458672 PAW double counting = 18922.93379000 -18778.46923571 entropy T*S EENTRO = 0.04996704 eigenvalues EBANDS = -2133.38853967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49943629 eV energy without entropy = -383.54940332 energy(sigma->0) = -383.51609197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2559499E-04 (-0.1008404E-06) number of electron 183.9999989 magnetization augmentation part 6.1479960 magnetization Broyden mixing: rms(total) = 0.11607E-03 rms(broyden)= 0.11579E-03 rms(prec ) = 0.12603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7039 8.7818 6.1571 3.8389 2.4375 2.4375 2.1263 1.4008 1.4008 1.3241 1.3241 0.9893 0.9893 1.1627 1.1627 0.8141 0.8141 0.9330 0.9330 0.9266 0.8033 0.8033 0.7482 0.7482 0.4108 0.4108 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20551.36487724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20461617 PAW double counting = 18922.91060828 -18778.44605381 entropy T*S EENTRO = 0.04996471 eigenvalues EBANDS = -2133.38116352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49946188 eV energy without entropy = -383.54942659 energy(sigma->0) = -383.51611678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7187849E-05 (-0.3239050E-07) number of electron 183.9999989 magnetization augmentation part 6.1479960 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.28573793 -Hartree energ DENC = -20551.36741168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20466227 PAW double counting = 18922.93422917 -18778.46968804 entropy T*S EENTRO = 0.04996523 eigenvalues EBANDS = -2133.37866955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49946907 eV energy without entropy = -383.54943430 energy(sigma->0) = -383.51612415 -------------------------------------------------------------------------------------------------------- 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 -57.5858 2 -57.4232 3 -57.9683 4 -57.6540 5 -57.5705 6 -58.0282 7 -93.0677 8 -93.5238 9 -93.0520 10 -92.7881 11 -92.7732 12 -93.1835 13 -93.5809 14 -93.1344 15 -92.8253 16 -92.7903 17 -79.3681 18 -79.7121 19 -80.4334 20 -80.2459 21 -79.5155 22 -79.8132 23 -80.5043 24 -80.3004 25 -71.9782 26 -72.2232 27 -72.2476 28 -71.9386 29 -72.1546 30 -72.3281 31 -41.7023 32 -41.6079 33 -43.4109 34 -41.2203 35 -41.1755 36 -41.2804 37 -41.7656 38 -41.8005 39 -41.7350 40 -44.7556 41 -44.6884 42 -39.7554 43 -39.7350 44 -39.7029 45 -39.7689 46 -39.7213 47 -39.8009 48 -42.9188 49 -42.9346 50 -42.9118 51 -42.9696 52 -41.7723 53 -41.6848 54 -43.5489 55 -41.3882 56 -41.3290 57 -41.4773 58 -41.8215 59 -41.8520 60 -41.8008 61 -44.8281 62 -44.7420 63 -39.9166 64 -39.8382 65 -39.8468 66 -39.8286 67 -39.7405 68 -39.7985 69 -42.9032 70 -42.9072 71 -43.0369 72 -43.0545 E-fermi : -5.1836 XC(G=0): -1.0348 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0669 2.00000 2 -25.0083 2.00000 3 -24.5185 2.00000 4 -24.4510 2.00000 5 -24.1630 2.00000 6 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-0.003 8.442 -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 0.102 0.203 -0.038 0.015 0.032 -0.006 -3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004 0.102 -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 -0.038 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 0.032 -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 5023.47429 3841.05052 5329.74804 626.12393 -454.67780 1362.22438 Hartree 7007.66093 5973.20319 7570.50648 526.93151 -382.13456 1314.61859 E(xc) -723.83040 -724.09601 -723.89946 0.27815 -0.29705 -0.07924 Local -14022.78300-11803.29812-14867.44728 -1145.14494 815.11917 -2678.71607 n-local -65.30448 -62.96434 -64.65574 -0.03959 -0.29866 -1.34360 augment 10.96377 10.20417 10.07365 -0.36018 1.46531 -0.05324 Kinetic 2746.10195 2742.12085 2721.78629 -7.56967 20.76229 3.43923 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9541847 -11.0170065 -11.1252735 0.2192099 -0.0612934 0.0900540 in kB -1.9500607 -1.9612442 -1.9805179 0.0390237 -0.0109114 0.0160314 external PRESSURE = -1.9639409 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 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-.195E+01 0.539E+01 -.432E+01 0.383E-04 -.833E-04 0.951E-04 ----------------------------------------------------------------------------------------------- 0.395E+02 -.588E+02 -.319E+02 0.405E-12 -.199E-12 0.199E-12 -.395E+02 0.587E+02 0.319E+02 -.461E-03 0.622E-03 -.850E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23018 10.56469 4.71036 0.005719 -0.001376 0.000390 7.78909 7.96157 3.97785 -0.004586 -0.003376 0.003521 3.88318 9.14033 3.22922 -0.001514 0.001563 -0.001979 19.57568 12.75178 7.47984 0.008916 0.006152 -0.001695 16.68033 11.59818 7.49966 0.014436 -0.006533 0.022146 18.07756 15.49374 7.47786 0.001504 0.003412 -0.000469 7.84812 9.82513 4.08355 -0.001139 -0.004732 -0.005698 4.82959 10.73451 3.49532 0.000703 -0.001906 0.000074 10.59265 10.80924 5.22473 -0.010489 -0.001391 -0.003136 13.26586 9.51869 5.23404 0.000286 -0.003594 -0.005414 11.02301 8.46694 7.09023 -0.002214 -0.006349 0.005292 18.39173 11.47530 6.76125 0.012317 -0.000262 0.006996 19.50508 14.48460 6.80697 0.001369 0.003810 -0.001602 19.29984 8.42281 6.70702 0.015133 0.004178 0.017082 17.35362 6.39378 5.65088 -0.012886 0.032867 0.013314 17.19893 7.31239 8.57423 0.031364 0.002268 0.071666 8.22582 10.48702 2.61639 -0.004204 -0.011614 -0.009402 9.04817 10.23032 5.14712 0.003268 0.000674 -0.002097 5.56504 11.25084 2.08127 0.000096 0.000749 -0.001223 3.76961 11.95755 3.89954 0.003257 -0.001796 0.004979 18.32072 11.64092 5.11605 -0.013579 0.002045 0.010239 18.98292 9.98052 7.12545 0.007116 0.008204 -0.004310 19.37726 14.26934 5.14966 0.013460 -0.003270 -0.000502 20.93338 15.31195 7.04206 0.003353 0.004154 -0.000045 11.63450 9.55090 5.84869 -0.004634 -0.002137 0.005320 10.14908 9.22281 8.37154 -0.000721 -0.000911 0.000142 13.92305 11.11340 5.32543 -0.021658 0.003429 -0.020470 17.94040 7.37902 6.97995 -0.003806 -0.015230 -0.051016 18.25617 7.68778 9.88007 -0.001228 0.002042 -0.009830 18.40384 5.14073 5.09125 -0.001580 -0.007389 -0.005742 5.88209 9.99246 5.58759 -0.001114 0.001465 -0.001569 6.46561 11.58131 5.07291 0.001420 0.002200 -0.003897 7.46023 10.88941 2.15481 0.000835 -0.000273 -0.002282 7.63456 7.50178 4.96538 -0.003993 -0.005872 0.003837 8.74065 7.58096 3.57643 -0.000732 -0.002267 0.001108 6.98600 7.61933 3.30743 -0.002425 0.002685 0.000527 3.08772 9.26421 2.47839 -0.000134 0.002804 -0.000925 3.41708 8.78539 4.16201 -0.002331 0.003536 -0.001554 4.55547 8.34427 2.87501 -0.003011 -0.002217 -0.000690 5.00980 11.71296 1.43347 -0.001826 0.001562 0.000543 2.91787 11.71034 4.29031 0.002615 -0.003368 0.000246 11.08374 11.20860 3.87644 0.004645 0.004992 0.000879 10.55805 11.98600 6.13998 0.000102 0.005733 0.007512 13.98783 8.47214 6.02417 -0.001008 -0.000068 -0.005484 13.33060 9.17268 3.78345 -0.006091 -0.013347 -0.016297 10.07863 7.48361 6.48635 0.002296 0.001655 -0.002274 12.20698 7.78174 7.67972 -0.000208 0.000023 -0.003496 9.20063 9.55267 8.20745 -0.004157 -0.001908 -0.003642 10.62909 9.83092 9.03146 -0.003336 0.001304 -0.001495 14.61238 11.41261 4.63905 0.004518 -0.007286 -0.017459 14.09817 11.55745 6.22369 -0.031049 0.003887 -0.004764 19.45167 12.78251 8.57602 0.002083 -0.000191 -0.000705 20.59758 12.37638 7.29295 0.007284 0.006716 -0.000832 18.69154 12.48766 4.78893 -0.000904 0.000393 -0.001991 16.68335 11.39934 8.58153 0.009289 0.009620 0.014885 16.02104 10.85784 7.02218 0.028070 -0.011732 0.016368 16.24588 12.59661 7.33495 0.003308 0.002568 0.005988 18.05456 16.50230 7.03680 0.000757 -0.000300 0.000608 18.13888 15.60427 8.57202 0.000925 0.002345 -0.001423 17.11539 15.01067 7.24990 0.000021 0.001679 0.001796 19.61662 15.01753 4.58020 0.002466 0.000855 -0.002076 20.94363 16.01286 7.71122 -0.000315 0.003990 0.001937 19.64630 8.32153 5.25579 -0.003183 0.001378 0.002412 20.47581 8.01517 7.52903 -0.000875 0.002677 -0.001364 16.10011 5.75477 6.14400 0.000458 0.002628 0.000507 17.10828 7.25181 4.45732 0.000718 -0.002724 0.006957 16.08415 8.30026 8.66985 -0.012130 0.000033 0.000699 16.68426 5.92374 8.75208 0.000067 -0.005955 -0.003971 18.45365 8.66020 10.10461 -0.007208 -0.022892 -0.009732 19.06740 7.10569 10.07738 -0.020996 0.017018 -0.006004 19.14236 5.36202 4.42768 0.000141 0.002539 -0.009266 18.69029 4.38532 5.70970 -0.003048 -0.009566 -0.000148 ----------------------------------------------------------------------------------- total drift: 0.022256 -0.041758 0.012686 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4994690692 eV energy without entropy= -383.5494343014 energy(sigma->0) = -383.51612415 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.239 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 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 1.895 16 0.679 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 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 2.236 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.239 0.014 3.215 30 0.964 2.233 0.014 3.211 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 0.165 70 0.161 0.004 0.000 0.165 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 720.866 User time (sec): 648.292 System time (sec): 72.574 Elapsed time (sec): 723.146 Maximum memory used (kb): 1304568. Average memory used (kb): N/A Minor page faults: 390723 Major page faults: 0 Voluntary context switches: 12939