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 01:47:56 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 1.66 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 1.75 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- 49 1.02 48 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 1.75 16 1.76 29 0.608 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73 31 0.196 0.500 0.372- 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 0.259- 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) 0.207685980 0.528241460 0.314023440 0.259636170 0.398083300 0.265227010 0.129441920 0.457015530 0.215287650 0.652530210 0.637616550 0.498629260 0.556089340 0.579930680 0.500171200 0.602583750 0.774703530 0.498514380 0.261601110 0.491247880 0.272270330 0.161004770 0.536705410 0.233007090 0.353099290 0.540472420 0.348363010 0.442161630 0.475865840 0.348856340 0.367448650 0.423334390 0.472703710 0.613089750 0.573782210 0.450763000 0.650168350 0.724237680 0.453767170 0.643337890 0.421165510 0.447191080 0.578438710 0.319743260 0.376762120 0.573308810 0.365619450 0.571747750 0.274160030 0.524232490 0.174399290 0.301650740 0.511511690 0.343099480 0.185530160 0.562545470 0.138751000 0.125687670 0.597843930 0.260053300 0.610611200 0.582077430 0.341074990 0.632807100 0.499072370 0.475021660 0.645981280 0.713449640 0.343269130 0.697768030 0.765624380 0.469448330 0.387818570 0.477553750 0.389963530 0.338302970 0.461114360 0.558125990 0.463987660 0.555641600 0.354822740 0.598004580 0.368922120 0.465215180 0.608494940 0.384380910 0.658576680 0.613431090 0.257011050 0.339351390 0.196082540 0.499619040 0.372491140 0.215552100 0.579074950 0.338162140 0.248692840 0.544481330 0.143619290 0.254485290 0.375048440 0.331020950 0.291348870 0.379014700 0.238484780 0.232868530 0.380974230 0.220531130 0.102931770 0.463239310 0.165227500 0.113900350 0.439289260 0.277483160 0.151848750 0.417204410 0.191685520 0.166994760 0.585649320 0.095609800 0.097283640 0.585493720 0.286048420 0.369471480 0.560447300 0.258527880 0.351946340 0.599303870 0.409366480 0.466262420 0.423634200 0.401559980 0.444349470 0.458568960 0.252179830 0.335978370 0.374189930 0.432424410 0.406914670 0.389071680 0.511967270 0.306689280 0.477627900 0.547168750 0.354284020 0.491555520 0.602087450 0.487085730 0.570595630 0.309299730 0.469817260 0.577886410 0.414687850 0.648391250 0.639127050 0.571710530 0.686595910 0.618879380 0.486170460 0.623033420 0.624377230 0.319227930 0.556120790 0.570028870 0.572300380 0.534209350 0.542824310 0.468299450 0.541546930 0.629803870 0.489042880 0.601802890 0.825120950 0.469089330 0.604613450 0.780234100 0.571465750 0.570507100 0.750563420 0.483327260 0.653885820 0.750887150 0.305290540 0.698108410 0.800670250 0.514069930 0.654856900 0.416092660 0.350382990 0.682523640 0.400780870 0.501943080 0.536655920 0.287774110 0.409581640 0.570258390 0.362589570 0.297172710 0.536095790 0.415001440 0.578038350 0.556145520 0.296137280 0.583470370 0.615102480 0.433003130 0.673600480 0.635573930 0.355315640 0.671841090 0.638037380 0.268117920 0.295117070 0.622961790 0.219257390 0.380575200 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) 0.20768598 0.52824146 0.31402344 0.25963617 0.39808330 0.26522701 0.12944192 0.45701553 0.21528765 0.65253021 0.63761655 0.49862926 0.55608934 0.57993068 0.50017120 0.60258375 0.77470353 0.49851438 0.26160111 0.49124788 0.27227033 0.16100477 0.53670541 0.23300709 0.35309929 0.54047242 0.34836301 0.44216163 0.47586584 0.34885634 0.36744865 0.42333439 0.47270371 0.61308975 0.57378221 0.45076300 0.65016835 0.72423768 0.45376717 0.64333789 0.42116551 0.44719108 0.57843871 0.31974326 0.37676212 0.57330881 0.36561945 0.57174775 0.27416003 0.52423249 0.17439929 0.30165074 0.51151169 0.34309948 0.18553016 0.56254547 0.13875100 0.12568767 0.59784393 0.26005330 0.61061120 0.58207743 0.34107499 0.63280710 0.49907237 0.47502166 0.64598128 0.71344964 0.34326913 0.69776803 0.76562438 0.46944833 0.38781857 0.47755375 0.38996353 0.33830297 0.46111436 0.55812599 0.46398766 0.55564160 0.35482274 0.59800458 0.36892212 0.46521518 0.60849494 0.38438091 0.65857668 0.61343109 0.25701105 0.33935139 0.19608254 0.49961904 0.37249114 0.21555210 0.57907495 0.33816214 0.24869284 0.54448133 0.14361929 0.25448529 0.37504844 0.33102095 0.29134887 0.37901470 0.23848478 0.23286853 0.38097423 0.22053113 0.10293177 0.46323931 0.16522750 0.11390035 0.43928926 0.27748316 0.15184875 0.41720441 0.19168552 0.16699476 0.58564932 0.09560980 0.09728364 0.58549372 0.28604842 0.36947148 0.56044730 0.25852788 0.35194634 0.59930387 0.40936648 0.46626242 0.42363420 0.40155998 0.44434947 0.45856896 0.25217983 0.33597837 0.37418993 0.43242441 0.40691467 0.38907168 0.51196727 0.30668928 0.47762790 0.54716875 0.35428402 0.49155552 0.60208745 0.48708573 0.57059563 0.30929973 0.46981726 0.57788641 0.41468785 0.64839125 0.63912705 0.57171053 0.68659591 0.61887938 0.48617046 0.62303342 0.62437723 0.31922793 0.55612079 0.57002887 0.57230038 0.53420935 0.54282431 0.46829945 0.54154693 0.62980387 0.48904288 0.60180289 0.82512095 0.46908933 0.60461345 0.78023410 0.57146575 0.57050710 0.75056342 0.48332726 0.65388582 0.75088715 0.30529054 0.69810841 0.80067025 0.51406993 0.65485690 0.41609266 0.35038299 0.68252364 0.40078087 0.50194308 0.53665592 0.28777411 0.40958164 0.57025839 0.36258957 0.29717271 0.53609579 0.41500144 0.57803835 0.55614552 0.29613728 0.58347037 0.61510248 0.43300313 0.67360048 0.63557393 0.35531564 0.67184109 0.63803738 0.26811792 0.29511707 0.62296179 0.21925739 0.38057520 position of ions in cartesian coordinates (Angst): 6.23057940 10.56482920 4.71035160 7.78908510 7.96166600 3.97840515 3.88325760 9.14031060 3.22931475 19.57590630 12.75233100 7.47943890 16.68268020 11.59861360 7.50256800 18.07751250 15.49407060 7.47771570 7.84803330 9.82495760 4.08405495 4.83014310 10.73410820 3.49510635 10.59297870 10.80944840 5.22544515 13.26484890 9.51731680 5.23284510 11.02345950 8.46668780 7.09055565 18.39269250 11.47564420 6.76144500 19.50505050 14.48475360 6.80650755 19.30013670 8.42331020 6.70786620 17.35316130 6.39486520 5.65143180 17.19926430 7.31238900 8.57621625 8.22480090 10.48464980 2.61598935 9.04952220 10.23023380 5.14649220 5.56590480 11.25090940 2.08126500 3.77063010 11.95687860 3.90079950 18.31833600 11.64154860 5.11612485 18.98421300 9.98144740 7.12532490 19.37943840 14.26899280 5.14903695 20.93304090 15.31248760 7.04172495 11.63455710 9.55107500 5.84945295 10.14908910 9.22228720 8.37188985 13.91962980 11.11283200 5.32234110 17.94013740 7.37844240 6.97822770 18.25484820 7.68761820 9.87865020 18.40293270 5.14022100 5.09027085 5.88247620 9.99238080 5.58736710 6.46656300 11.58149900 5.07243210 7.46078520 10.88962660 2.15428935 7.63455870 7.50096880 4.96531425 8.74046610 7.58029400 3.57727170 6.98605590 7.61948460 3.30796695 3.08795310 9.26478620 2.47841250 3.41701050 8.78578520 4.16224740 4.55546250 8.34408820 2.87528280 5.00984280 11.71298640 1.43414700 2.91850920 11.70987440 4.29072630 11.08414440 11.20894600 3.87791820 10.55839020 11.98607740 6.14049720 13.98787260 8.47268400 6.02339970 13.33048410 9.17137920 3.78269745 10.07935110 7.48379860 6.48636615 12.20744010 7.78143360 7.67950905 9.20067840 9.55255800 8.20753125 10.62852060 9.83111040 9.03131175 14.61257190 11.41191260 4.63949595 14.09451780 11.55772820 6.22031775 19.45173750 12.78254100 8.57565795 20.59787730 12.37758760 7.29255690 18.69100260 12.48754460 4.78841895 16.68362370 11.40057740 8.58450570 16.02628050 10.85648620 7.02449175 16.24640790 12.59607740 7.33564320 18.05408670 16.50241900 7.03633995 18.13840350 15.60468200 8.57198625 17.11521300 15.01126840 7.24990890 19.61657460 15.01774300 4.57935810 20.94325230 16.01340500 7.71104895 19.64570700 8.32185320 5.25574485 20.47570920 8.01561740 7.52914620 16.09967760 5.75548220 6.14372460 17.10775170 7.25179140 4.45759065 16.08287370 8.30002880 8.67057525 16.68436560 5.92274560 8.75205555 18.45307440 8.66006260 10.10400720 19.06721790 7.10631280 10.07761635 19.14112140 5.36235840 4.42675605 18.68885370 4.38514780 5.70862800 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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) : 0.1448904E+04 (-0.4419585E+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 = 14194.57517369 -Hartree energ DENC = -19712.66206716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85669422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00157395 eigenvalues EBANDS = -1102.71697550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.90435138 eV energy without entropy = 1448.90277743 energy(sigma->0) = 1448.90382673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224132E+04 (-0.1148324E+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 = 14194.57517369 -Hartree energ DENC = -19712.66206716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85669422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03408721 eigenvalues EBANDS = -2326.88145127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.77238887 eV energy without entropy = 224.73830167 energy(sigma->0) = 224.76102647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872329E+03 (-0.5835793E+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 = 14194.57517369 -Hartree energ DENC = -19712.66206716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85669422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02551546 eigenvalues EBANDS = -2914.10581276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.46054437 eV energy without entropy = -362.48605982 energy(sigma->0) = -362.46904952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7093399E+02 (-0.7070165E+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 = 14194.57517369 -Hartree energ DENC = -19712.66206716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85669422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03921718 eigenvalues EBANDS = -2985.05350498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39453487 eV energy without entropy = -433.43375205 energy(sigma->0) = -433.40760726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590993E+01 (-0.1588285E+01) number of electron 184.0000002 magnetization augmentation part 8.2855619 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42588E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -19712.66206716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85669422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03945629 eigenvalues EBANDS = -2986.64473686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98552763 eV energy without entropy = -435.02498392 energy(sigma->0) = -434.99867973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4593349E+02 (-0.1479531E+02) number of electron 184.0000006 magnetization augmentation part 6.3927028 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20141.28076269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15570666 PAW double counting = 10124.02754916 -9978.53649918 entropy T*S EENTRO = 0.04926905 eigenvalues EBANDS = -2532.28417854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05203625 eV energy without entropy = -389.10130530 energy(sigma->0) = -389.06845927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448235E+01 (-0.1365819E+01) number of electron 184.0000005 magnetization augmentation part 6.0996633 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20284.35495680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36879656 PAW double counting = 15021.84287437 -14877.07463606 entropy T*S EENTRO = 0.02772631 eigenvalues EBANDS = -2393.23048468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60380102 eV energy without entropy = -385.63152733 energy(sigma->0) = -385.61304312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1472410E+01 (-0.2050177E+00) number of electron 184.0000005 magnetization augmentation part 6.1962344 magnetization Broyden mixing: rms(total) = 0.43170E+00 rms(broyden)= 0.43163E+00 rms(prec ) = 0.45107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.2756 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20357.37529411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33682528 PAW double counting = 17239.95933273 -17095.39996169 entropy T*S EENTRO = 0.04296758 eigenvalues EBANDS = -2322.51214042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13139133 eV energy without entropy = -384.17435891 energy(sigma->0) = -384.14571386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5441101E+00 (-0.1486900E+00) number of electron 184.0000004 magnetization augmentation part 6.1675699 magnetization Broyden mixing: rms(total) = 0.13197E+00 rms(broyden)= 0.13181E+00 rms(prec ) = 0.15086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 2.2852 1.1114 0.9359 0.9359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20440.45552562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54288709 PAW double counting = 18931.58664932 -18787.33684926 entropy T*S EENTRO = 0.02652826 eigenvalues EBANDS = -2242.76785030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58728123 eV energy without entropy = -383.61380949 energy(sigma->0) = -383.59612398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5411424E-01 (-0.4025647E-01) number of electron 184.0000004 magnetization augmentation part 6.1600784 magnetization Broyden mixing: rms(total) = 0.98396E-01 rms(broyden)= 0.98242E-01 rms(prec ) = 0.11507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 2.3100 1.1134 1.0136 0.8065 0.8065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20457.09750528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95828556 PAW double counting = 18983.32647065 -18839.04407768 entropy T*S EENTRO = 0.02747534 eigenvalues EBANDS = -2226.52069485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53316699 eV energy without entropy = -383.56064233 energy(sigma->0) = -383.54232543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3890424E-01 (-0.1098140E-01) number of electron 184.0000004 magnetization augmentation part 6.1560570 magnetization Broyden mixing: rms(total) = 0.79038E-01 rms(broyden)= 0.78938E-01 rms(prec ) = 0.95808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2110 2.2458 1.3700 1.1287 1.1287 0.9028 0.4899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20466.94701926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18172625 PAW double counting = 19012.83874917 -18868.53087461 entropy T*S EENTRO = 0.04203554 eigenvalues EBANDS = -2216.89575913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49426275 eV energy without entropy = -383.53629829 energy(sigma->0) = -383.50827460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1208721E-01 (-0.1286082E-01) number of electron 184.0000004 magnetization augmentation part 6.1582491 magnetization Broyden mixing: rms(total) = 0.95113E-01 rms(broyden)= 0.94878E-01 rms(prec ) = 0.10791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 1.9969 1.9969 1.0642 1.0642 0.7600 0.7600 0.3807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20483.44083546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43978033 PAW double counting = 18998.69099172 -18854.32266736 entropy T*S EENTRO = 0.04239423 eigenvalues EBANDS = -2200.70871828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48217554 eV energy without entropy = -383.52456977 energy(sigma->0) = -383.49630695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1850854E-01 (-0.1570731E-01) number of electron 184.0000004 magnetization augmentation part 6.1542811 magnetization Broyden mixing: rms(total) = 0.66262E-01 rms(broyden)= 0.65974E-01 rms(prec ) = 0.79009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1130 2.1234 2.1234 1.0645 1.0645 0.8540 0.8540 0.4100 0.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20491.79316779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58786711 PAW double counting = 18986.55640793 -18842.16910948 entropy T*S EENTRO = 0.04480243 eigenvalues EBANDS = -2192.50734648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46366700 eV energy without entropy = -383.50846943 energy(sigma->0) = -383.47860114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1143346E-01 (-0.5788855E-02) number of electron 184.0000004 magnetization augmentation part 6.1524601 magnetization Broyden mixing: rms(total) = 0.36599E-01 rms(broyden)= 0.36452E-01 rms(prec ) = 0.47258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 2.5879 2.5879 0.9594 0.9594 1.0894 1.0894 0.8467 0.4048 0.4048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20502.04883284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75580340 PAW double counting = 18979.22983500 -18834.82109626 entropy T*S EENTRO = 0.04314475 eigenvalues EBANDS = -2182.42796688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45223354 eV energy without entropy = -383.49537829 energy(sigma->0) = -383.46661513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1897718E-02 (-0.3014279E-02) number of electron 184.0000004 magnetization augmentation part 6.1503406 magnetization Broyden mixing: rms(total) = 0.39377E-01 rms(broyden)= 0.39244E-01 rms(prec ) = 0.46470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1968 2.8562 2.6234 1.1264 1.1264 1.0548 0.9145 0.9145 0.4695 0.4414 0.4414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20520.49008336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02285481 PAW double counting = 18956.65555754 -18812.21041269 entropy T*S EENTRO = 0.04434522 eigenvalues EBANDS = -2164.28947663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45033583 eV energy without entropy = -383.49468105 energy(sigma->0) = -383.46511757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2658220E-02 (-0.2051249E-02) number of electron 184.0000004 magnetization augmentation part 6.1503502 magnetization Broyden mixing: rms(total) = 0.28178E-01 rms(broyden)= 0.28080E-01 rms(prec ) = 0.33468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 3.2814 2.5235 0.9711 0.9711 1.1240 1.1240 1.0695 0.7239 0.4751 0.4751 0.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20526.84196579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09632791 PAW double counting = 18947.68678847 -18803.23508011 entropy T*S EENTRO = 0.04478553 eigenvalues EBANDS = -2158.02072935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45299405 eV energy without entropy = -383.49777958 energy(sigma->0) = -383.46792256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6215274E-02 (-0.2775798E-03) number of electron 184.0000004 magnetization augmentation part 6.1490088 magnetization Broyden mixing: rms(total) = 0.16376E-01 rms(broyden)= 0.16351E-01 rms(prec ) = 0.20684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 3.8147 2.4920 1.5817 0.9661 0.9661 1.1350 1.1350 0.8930 0.8930 0.4553 0.4553 0.4124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20533.70215002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15785384 PAW double counting = 18934.71436960 -18790.25715596 entropy T*S EENTRO = 0.04551329 eigenvalues EBANDS = -2151.23451936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45920932 eV energy without entropy = -383.50472261 energy(sigma->0) = -383.47438042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1170153E-01 (-0.4100721E-03) number of electron 184.0000004 magnetization augmentation part 6.1478787 magnetization Broyden mixing: rms(total) = 0.15242E-01 rms(broyden)= 0.15157E-01 rms(prec ) = 0.17798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 4.1077 2.5161 1.9019 1.0163 1.0163 1.2457 1.0264 1.0264 0.7755 0.7755 0.4538 0.4538 0.4125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20542.03586026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21502575 PAW double counting = 18922.77089862 -18778.31187028 entropy T*S EENTRO = 0.04766403 eigenvalues EBANDS = -2142.97364801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47091085 eV energy without entropy = -383.51857489 energy(sigma->0) = -383.48679887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.7336404E-02 (-0.2528092E-03) number of electron 184.0000004 magnetization augmentation part 6.1482807 magnetization Broyden mixing: rms(total) = 0.10721E-01 rms(broyden)= 0.10702E-01 rms(prec ) = 0.12682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 4.1425 2.5227 1.9410 1.0245 1.0245 1.2478 1.0388 1.0388 0.7559 0.7559 0.4518 0.4518 0.4113 0.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20545.48204313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22136145 PAW double counting = 18919.05959207 -18774.59974900 entropy T*S EENTRO = 0.04996988 eigenvalues EBANDS = -2139.54425781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47824726 eV energy without entropy = -383.52821714 energy(sigma->0) = -383.49490388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3048828E-02 (-0.9010178E-04) number of electron 184.0000004 magnetization augmentation part 6.1483463 magnetization Broyden mixing: rms(total) = 0.11666E-01 rms(broyden)= 0.11661E-01 rms(prec ) = 0.13672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 4.2294 2.5852 2.2185 1.0136 1.0136 0.9967 0.9967 1.1969 1.0136 1.0136 0.8089 0.8089 0.4537 0.4537 0.4130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20546.39779493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22107858 PAW double counting = 18920.82232188 -18776.36267154 entropy T*S EENTRO = 0.05091340 eigenvalues EBANDS = -2138.63202275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48129609 eV energy without entropy = -383.53220948 energy(sigma->0) = -383.49826722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1938138E-02 (-0.2438824E-04) number of electron 184.0000004 magnetization augmentation part 6.1483102 magnetization Broyden mixing: rms(total) = 0.11055E-01 rms(broyden)= 0.11052E-01 rms(prec ) = 0.12719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 4.3726 2.5731 2.1075 1.7193 1.7193 1.2504 0.9517 0.9517 1.0253 1.0253 0.8306 0.8306 0.4532 0.4532 0.4130 0.5434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20547.19031302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22235045 PAW double counting = 18923.97272068 -18779.51336294 entropy T*S EENTRO = 0.05106170 eigenvalues EBANDS = -2137.84257037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48323422 eV energy without entropy = -383.53429592 energy(sigma->0) = -383.50025479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.3896385E-02 (-0.1557504E-03) number of electron 184.0000004 magnetization augmentation part 6.1482392 magnetization Broyden mixing: rms(total) = 0.11163E-01 rms(broyden)= 0.11132E-01 rms(prec ) = 0.12025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 4.6891 2.6885 2.3121 1.2923 1.2923 1.3608 0.9905 0.9905 1.0130 1.0130 0.8382 0.8382 0.6517 0.6517 0.4534 0.4534 0.4128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20548.21128410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22242133 PAW double counting = 18930.10995000 -18785.64926061 entropy T*S EENTRO = 0.04999530 eigenvalues EBANDS = -2136.82583181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48713061 eV energy without entropy = -383.53712591 energy(sigma->0) = -383.50379571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1304543E-02 (-0.9285576E-04) number of electron 184.0000004 magnetization augmentation part 6.1485503 magnetization Broyden mixing: rms(total) = 0.61805E-02 rms(broyden)= 0.61686E-02 rms(prec ) = 0.70061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 5.3070 2.7097 2.2690 1.5422 1.5422 1.3600 1.0795 1.0795 1.0627 1.0627 0.8896 0.8896 0.7830 0.7830 0.4533 0.4533 0.4129 0.5140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20548.99463825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22248423 PAW double counting = 18927.74919231 -18783.28830366 entropy T*S EENTRO = 0.05045921 eigenvalues EBANDS = -2136.04450827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48843515 eV energy without entropy = -383.53889436 energy(sigma->0) = -383.50525489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1796097E-02 (-0.8745830E-04) number of electron 184.0000004 magnetization augmentation part 6.1485824 magnetization Broyden mixing: rms(total) = 0.87466E-02 rms(broyden)= 0.87349E-02 rms(prec ) = 0.10030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 6.0022 2.9035 2.3888 1.4527 1.4527 1.1330 1.1330 1.2440 1.0943 1.0943 0.9370 0.9370 0.7102 0.7102 0.7412 0.7412 0.4535 0.4535 0.4128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20549.87364105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22587095 PAW double counting = 18922.58237022 -18778.12050420 entropy T*S EENTRO = 0.05102764 eigenvalues EBANDS = -2135.17223410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49023125 eV energy without entropy = -383.54125888 energy(sigma->0) = -383.50724046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3393538E-02 (-0.3802892E-04) number of electron 184.0000004 magnetization augmentation part 6.1481627 magnetization Broyden mixing: rms(total) = 0.50830E-02 rms(broyden)= 0.50761E-02 rms(prec ) = 0.57920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 6.4101 2.9907 2.3974 1.2074 1.2074 1.4474 1.4474 1.0242 1.0242 1.1027 1.0270 1.0270 0.7501 0.7501 0.7708 0.7708 0.4534 0.4534 0.4129 0.6219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20550.67533684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22502029 PAW double counting = 18927.62493677 -18783.16332461 entropy T*S EENTRO = 0.05051166 eigenvalues EBANDS = -2134.37231134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49362479 eV energy without entropy = -383.54413645 energy(sigma->0) = -383.51046201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1645428E-02 (-0.7871683E-04) number of electron 184.0000004 magnetization augmentation part 6.1480491 magnetization Broyden mixing: rms(total) = 0.46246E-02 rms(broyden)= 0.45986E-02 rms(prec ) = 0.50837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 6.6570 3.0956 2.3706 1.6905 1.6905 1.2150 1.2150 1.0998 1.0998 1.1757 1.0348 1.0348 0.7812 0.7812 0.8281 0.8281 0.4534 0.4534 0.4129 0.6712 0.6712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20550.95299858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22346380 PAW double counting = 18929.96865760 -18785.50653466 entropy T*S EENTRO = 0.04988180 eigenvalues EBANDS = -2134.09461946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49527021 eV energy without entropy = -383.54515202 energy(sigma->0) = -383.51189748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1904391E-02 (-0.8849769E-04) number of electron 184.0000004 magnetization augmentation part 6.1482127 magnetization Broyden mixing: rms(total) = 0.45877E-02 rms(broyden)= 0.45669E-02 rms(prec ) = 0.51408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 7.1651 3.6178 2.3860 2.3860 1.3167 1.3167 1.1983 1.1983 1.0978 1.0978 0.9518 0.9518 1.0007 0.7596 0.7596 0.7708 0.7708 0.4534 0.4534 0.6780 0.4129 0.5769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.20988684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22022059 PAW double counting = 18928.65731679 -18784.19465697 entropy T*S EENTRO = 0.05061827 eigenvalues EBANDS = -2133.83766571 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49717461 eV energy without entropy = -383.54779287 energy(sigma->0) = -383.51404736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1346120E-02 (-0.4888551E-04) number of electron 184.0000004 magnetization augmentation part 6.1481259 magnetization Broyden mixing: rms(total) = 0.32421E-02 rms(broyden)= 0.32202E-02 rms(prec ) = 0.35026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 7.4597 3.6457 2.3495 2.3495 1.3121 1.3121 1.3169 1.3169 1.1661 1.1661 1.0178 1.0178 0.9083 0.7500 0.7500 0.7791 0.7791 0.7076 0.7076 0.4534 0.4534 0.4129 0.5852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.38487539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21744699 PAW double counting = 18932.12623176 -18787.66333338 entropy T*S EENTRO = 0.04994727 eigenvalues EBANDS = -2133.66081726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49852073 eV energy without entropy = -383.54846800 energy(sigma->0) = -383.51516982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4356689E-03 (-0.8583022E-05) number of electron 184.0000004 magnetization augmentation part 6.1481342 magnetization Broyden mixing: rms(total) = 0.17504E-02 rms(broyden)= 0.17485E-02 rms(prec ) = 0.19390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 7.6153 4.0131 2.2926 2.2926 1.2694 1.2694 1.4584 1.4584 1.1019 1.1019 1.1435 1.1435 0.9735 0.8752 0.8752 0.8211 0.8211 0.7096 0.7096 0.4534 0.4534 0.6762 0.4129 0.5512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.46218539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21731393 PAW double counting = 18931.39332752 -18786.93040460 entropy T*S EENTRO = 0.05017033 eigenvalues EBANDS = -2133.58405747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49895639 eV energy without entropy = -383.54912673 energy(sigma->0) = -383.51567984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5737713E-03 (-0.3292567E-05) number of electron 184.0000004 magnetization augmentation part 6.1480645 magnetization Broyden mixing: rms(total) = 0.83877E-03 rms(broyden)= 0.83248E-03 rms(prec ) = 0.94573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 7.8699 4.5392 2.4940 2.4940 1.2776 1.2776 1.5123 1.5123 1.1218 1.1218 1.1554 1.1554 0.9938 0.9938 0.7211 0.7211 0.9437 0.7765 0.7765 0.7777 0.7777 0.4534 0.4534 0.4129 0.5729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.52298686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21668212 PAW double counting = 18930.92054516 -18786.45787587 entropy T*S EENTRO = 0.05021086 eigenvalues EBANDS = -2133.52298486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49953017 eV energy without entropy = -383.54974103 energy(sigma->0) = -383.51626712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2675785E-03 (-0.7126232E-06) number of electron 184.0000004 magnetization augmentation part 6.1480567 magnetization Broyden mixing: rms(total) = 0.67455E-03 rms(broyden)= 0.67433E-03 rms(prec ) = 0.77217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 8.1875 4.8657 2.6310 2.6310 1.8579 1.8579 1.2719 1.2719 1.1178 1.1178 1.1624 1.0543 1.0543 1.0565 1.0565 0.7128 0.7128 0.7988 0.7988 0.8475 0.8475 0.4534 0.4534 0.4129 0.6874 0.5682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.55627784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21623185 PAW double counting = 18930.65348072 -18786.19081895 entropy T*S EENTRO = 0.05020038 eigenvalues EBANDS = -2133.48949319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49979774 eV energy without entropy = -383.54999812 energy(sigma->0) = -383.51653120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2114504E-03 (-0.1466830E-05) number of electron 184.0000004 magnetization augmentation part 6.1480416 magnetization Broyden mixing: rms(total) = 0.61325E-03 rms(broyden)= 0.60969E-03 rms(prec ) = 0.69114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 8.4028 5.3074 3.1436 2.5193 1.2717 1.2717 1.6212 1.6212 1.5077 1.2708 1.2708 1.0747 1.0747 1.0820 1.0820 0.7138 0.7138 0.8942 0.8707 0.8707 0.7924 0.7924 0.4534 0.4534 0.4129 0.6764 0.5630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.59475340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21607018 PAW double counting = 18930.45246326 -18785.98978175 entropy T*S EENTRO = 0.05010784 eigenvalues EBANDS = -2133.45099461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50000919 eV energy without entropy = -383.55011704 energy(sigma->0) = -383.51671181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1112543E-03 (-0.6082672E-06) number of electron 184.0000004 magnetization augmentation part 6.1480438 magnetization Broyden mixing: rms(total) = 0.36999E-03 rms(broyden)= 0.36956E-03 rms(prec ) = 0.40596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5633 8.5457 5.7468 3.1831 2.4937 1.2719 1.2719 1.8241 1.6133 1.6133 1.5144 1.0795 1.0795 1.1688 1.1688 0.7098 0.7098 0.8068 0.8068 0.9780 0.9780 0.8898 0.8898 0.8657 0.4534 0.4534 0.4129 0.6771 0.5653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.61489785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21626413 PAW double counting = 18930.15031856 -18785.68767801 entropy T*S EENTRO = 0.05014943 eigenvalues EBANDS = -2133.43115598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50012045 eV energy without entropy = -383.55026988 energy(sigma->0) = -383.51683693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4035532E-04 (-0.3125412E-06) number of electron 184.0000004 magnetization augmentation part 6.1480347 magnetization Broyden mixing: rms(total) = 0.45207E-03 rms(broyden)= 0.45160E-03 rms(prec ) = 0.49561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5644 8.6444 6.0022 3.2231 2.2787 2.2787 1.2734 1.2734 1.5428 1.5428 1.5991 1.0834 1.0834 1.2225 1.2225 0.7119 0.7119 0.9673 0.9673 0.9843 0.9843 0.7931 0.7931 0.8105 0.8105 0.4534 0.4534 0.4129 0.6808 0.5635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.61981638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21618050 PAW double counting = 18930.33657070 -18785.87397096 entropy T*S EENTRO = 0.05011991 eigenvalues EBANDS = -2133.42612386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50016080 eV energy without entropy = -383.55028071 energy(sigma->0) = -383.51686744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1764694E-04 (-0.1071213E-06) number of electron 184.0000004 magnetization augmentation part 6.1480390 magnetization Broyden mixing: rms(total) = 0.31336E-03 rms(broyden)= 0.31317E-03 rms(prec ) = 0.34191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5745 8.6739 6.1124 3.2227 2.4521 2.2729 2.2729 1.6270 1.6270 1.2712 1.2712 1.0752 1.0752 1.0914 1.0914 1.0570 1.0570 0.9929 0.9929 0.7116 0.7116 0.8028 0.8028 0.8339 0.8339 0.4534 0.4534 0.4129 0.7565 0.6619 0.5644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.62482733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21616254 PAW double counting = 18930.41787113 -18785.95526643 entropy T*S EENTRO = 0.05012628 eigenvalues EBANDS = -2133.42112393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50017845 eV energy without entropy = -383.55030473 energy(sigma->0) = -383.51688721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1471993E-04 (-0.1041435E-06) number of electron 184.0000004 magnetization augmentation part 6.1480487 magnetization Broyden mixing: rms(total) = 0.17528E-03 rms(broyden)= 0.17387E-03 rms(prec ) = 0.18886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 8.7504 6.5901 4.1624 2.7803 2.3383 2.0379 2.0379 1.2710 1.2710 1.4371 1.4371 1.0824 1.0824 1.1841 1.1841 0.7115 0.7115 0.9382 0.9382 0.7965 0.7965 0.4534 0.4534 0.4129 1.0498 0.9407 0.9407 0.7962 0.7962 0.6797 0.5644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.63073580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21614690 PAW double counting = 18930.39129650 -18785.92866452 entropy T*S EENTRO = 0.05014924 eigenvalues EBANDS = -2133.41526478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50019317 eV energy without entropy = -383.55034241 energy(sigma->0) = -383.51690958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1273418E-04 (-0.1287752E-06) number of electron 184.0000004 magnetization augmentation part 6.1480541 magnetization Broyden mixing: rms(total) = 0.35751E-03 rms(broyden)= 0.35669E-03 rms(prec ) = 0.39667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6102 8.7807 6.7042 4.1367 2.7918 2.3268 2.0449 2.0449 1.2711 1.2711 1.3549 1.3549 1.0851 1.0851 1.2459 1.1691 1.1691 0.9329 0.9329 0.7116 0.7116 0.9618 0.9618 0.8043 0.8043 0.4534 0.4534 0.4129 0.8047 0.8047 0.6999 0.6750 0.5637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.63702297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21616684 PAW double counting = 18930.24817217 -18785.78552717 entropy T*S EENTRO = 0.05018173 eigenvalues EBANDS = -2133.40905579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50020591 eV energy without entropy = -383.55038764 energy(sigma->0) = -383.51693315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2060049E-05 (-0.4144184E-07) number of electron 184.0000004 magnetization augmentation part 6.1480541 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.57517369 -Hartree energ DENC = -20551.63622454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21612725 PAW double counting = 18930.26613418 -18785.80349040 entropy T*S EENTRO = 0.05017365 eigenvalues EBANDS = -2133.40980739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50020797 eV energy without entropy = -383.55038162 energy(sigma->0) = -383.51693252 -------------------------------------------------------------------------------------------------------- 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 -57.5860 2 -57.4208 3 -57.9703 4 -57.6530 5 -57.5693 6 -58.0284 7 -93.0667 8 -93.5245 9 -93.0479 10 -92.7852 11 -92.7722 12 -93.1833 13 -93.5806 14 -93.1369 15 -92.8190 16 -92.7915 17 -79.3666 18 -79.7115 19 -80.4347 20 -80.2465 21 -79.5177 22 -79.8179 23 -80.5041 24 -80.2983 25 -71.9769 26 -72.2229 27 -72.2450 28 -71.9384 29 -72.1571 30 -72.3282 31 -41.7035 32 -41.6090 33 -43.4113 34 -41.2195 35 -41.1737 36 -41.2795 37 -41.7677 38 -41.8021 39 -41.7364 40 -44.7566 41 -44.6899 42 -39.7537 43 -39.7346 44 -39.7049 45 -39.7693 46 -39.7216 47 -39.8019 48 -42.9170 49 -42.9356 50 -42.9079 51 -42.9645 52 -41.7729 53 -41.6862 54 -43.5479 55 -41.3887 56 -41.3300 57 -41.4747 58 -41.8216 59 -41.8517 60 -41.8003 61 -44.8275 62 -44.7386 63 -39.9102 64 -39.8471 65 -39.8425 66 -39.8235 67 -39.7387 68 -39.7930 69 -42.9043 70 -42.9041 71 -43.0365 72 -43.0578 E-fermi : -5.1840 XC(G=0): -1.0343 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0658 2.00000 2 -25.0096 2.00000 3 -24.5163 2.00000 4 -24.4524 2.00000 5 -24.1654 2.00000 6 -24.0616 2.00000 7 -23.6569 2.00000 8 -23.5298 2.00000 9 -20.5172 2.00000 10 -20.5128 2.00000 11 -20.3316 2.00000 12 -20.3213 2.00000 13 -19.5487 2.00000 14 -19.5392 2.00000 15 -17.3023 2.00000 16 -17.2305 2.00000 17 -16.8128 2.00000 18 -16.7020 2.00000 19 -16.4084 2.00000 20 -16.2765 2.00000 21 -13.7187 2.00000 22 -13.5943 2.00000 23 -13.3752 2.00000 24 -13.2319 2.00000 25 -12.8108 2.00000 26 -12.7614 2.00000 27 -12.5649 2.00000 28 -12.5138 2.00000 29 -12.2667 2.00000 30 -12.1394 2.00000 31 -11.7080 2.00000 32 -11.6251 2.00000 33 -11.4469 2.00000 34 -11.3459 2.00000 35 -11.3019 2.00000 36 -11.2964 2.00000 37 -10.5658 2.00000 38 -10.5181 2.00000 39 -10.2500 2.00000 40 -10.1776 2.00000 41 -10.0143 2.00000 42 -9.9261 2.00000 43 -9.8579 2.00000 44 -9.7869 2.00000 45 -9.6581 2.00000 46 -9.6368 2.00000 47 -9.5543 2.00000 48 -9.5039 2.00000 49 -9.4534 2.00000 50 -9.3894 2.00000 51 -9.2834 2.00000 52 -9.1889 2.00000 53 -9.1580 2.00000 54 -9.1007 2.00000 55 -9.0809 2.00000 56 -8.9436 2.00000 57 -8.8084 2.00000 58 -8.7195 2.00000 59 -8.6426 2.00000 60 -8.6379 2.00000 61 -8.4762 2.00000 62 -8.4456 2.00000 63 -8.2255 2.00000 64 -8.1869 2.00000 65 -8.1057 2.00000 66 -8.0735 2.00000 67 -7.9276 2.00000 68 -7.9264 2.00000 69 -7.8622 2.00000 70 -7.7923 2.00000 71 -7.5295 2.00000 72 -7.4683 2.00000 73 -7.4344 2.00000 74 -7.3518 2.00000 75 -7.1971 2.00000 76 -7.1075 2.00000 77 -7.0705 2.00000 78 -7.0362 2.00000 79 -6.8814 2.00000 80 -6.8526 2.00000 81 -6.7740 2.00000 82 -6.7324 2.00000 83 -6.7114 2.00000 84 -6.5655 2.00000 85 -6.1000 2.00000 86 -6.0505 2.00000 87 -5.9530 2.00000 88 -5.8942 2.00001 89 -5.3942 2.05931 90 -5.3925 2.05802 91 -5.3430 1.97774 92 -5.3198 1.90492 93 -0.8344 -0.00000 94 -0.7652 -0.00000 95 -0.3723 -0.00000 96 -0.3234 -0.00000 97 -0.2008 -0.00000 98 -0.1084 -0.00000 99 -0.0520 -0.00000 100 -0.0271 -0.00000 101 0.1457 0.00000 102 0.2457 0.00000 103 0.2860 0.00000 104 0.3416 0.00000 105 0.3814 0.00000 106 0.4085 0.00000 107 0.5206 0.00000 108 0.5304 0.00000 109 0.5535 0.00000 110 0.6099 0.00000 111 0.6438 0.00000 112 0.6659 0.00000 113 0.6765 0.00000 114 0.7016 0.00000 115 0.7522 0.00000 116 0.7744 0.00000 117 0.8023 0.00000 118 0.8190 0.00000 119 0.8349 0.00000 120 0.8527 0.00000 121 0.9074 0.00000 122 0.9233 0.00000 123 0.9284 0.00000 124 1.0470 0.00000 125 1.0571 0.00000 126 1.0824 0.00000 127 1.0979 0.00000 128 1.1151 0.00000 129 1.1596 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 0.003 13.537 17.999 0.002 0.004 -0.001 -0.005 -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 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006 -3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.038 0.036 -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 5022.44262 3841.48233 5330.63738 626.41085 -454.26408 1362.03357 Hartree 7006.74918 5973.26920 7571.60467 527.16528 -381.99063 1313.85184 E(xc) -723.84567 -724.10925 -723.91648 0.27569 -0.29869 -0.08530 Local -14020.81797-11803.71664-14869.57907 -1145.69624 814.59516 -2677.65177 n-local -65.29445 -62.92064 -64.63486 -0.00817 -0.24714 -1.23367 augment 10.96188 10.19919 10.07589 -0.35970 1.46197 -0.06209 Kinetic 2746.18064 2742.06454 2721.98146 -7.50857 20.69220 3.36994 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8610263 -10.9685457 -11.0682450 0.2791317 -0.0512066 0.2225227 in kB -1.9334767 -1.9526173 -1.9703657 0.0496909 -0.0091158 0.0396134 external PRESSURE = -1.9521532 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 ----------------------------------------------------------------------------------------------- 0.964E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 0.378E-03 -.443E-04 0.567E-04 0.552E+02 0.183E+03 0.276E+02 -.549E+02 -.179E+03 -.273E+02 -.315E+00 -.305E+01 -.263E+00 0.448E-03 0.208E-03 0.158E-03 0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.251E+00 0.239E-03 0.558E-04 0.343E-04 -.127E+03 -.293E+02 -.105E+03 0.125E+03 0.295E+02 0.102E+03 0.268E+01 -.177E+00 0.257E+01 -.291E-03 0.409E-03 -.291E-03 0.775E+02 -.575E+02 -.915E+02 -.747E+02 0.569E+02 0.903E+02 -.285E+01 0.600E+00 0.124E+01 -.131E-02 0.467E-03 -.997E-03 0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.222E+01 0.166E+01 0.124E+01 -.309E-03 -.842E-04 -.832E-04 0.816E+02 0.546E+02 -.179E+01 -.838E+02 -.564E+02 0.160E+00 0.221E+01 0.182E+01 0.162E+01 0.542E-03 0.204E-04 0.186E-03 0.115E+03 0.231E+02 -.216E+02 -.115E+03 -.260E+02 0.232E+02 0.152E+00 0.286E+01 -.164E+01 0.249E-03 -.489E-04 0.301E-04 -.265E+02 -.159E+03 0.262E+02 0.281E+02 0.162E+03 -.274E+02 -.162E+01 -.245E+01 0.123E+01 0.169E-02 -.606E-03 0.252E-03 -.517E+02 0.955E+02 0.756E+02 0.534E+02 -.965E+02 -.765E+02 -.162E+01 0.929E+00 0.883E+00 -.389E-03 0.203E-02 0.351E-03 0.142E+02 0.162E+03 -.754E+02 -.144E+02 -.164E+03 0.768E+02 0.186E+00 0.217E+01 -.136E+01 0.599E-03 0.103E-02 -.119E-02 -.314E+02 -.495E+02 -.466E+02 0.296E+02 0.523E+02 0.471E+02 0.174E+01 -.276E+01 -.488E+00 -.692E-03 0.623E-03 -.588E-03 -.400E+02 -.883E+02 -.563E+02 0.379E+02 0.879E+02 0.589E+02 0.204E+01 0.418E+00 -.263E+01 -.290E-03 0.512E-04 -.139E-03 -.206E+03 0.101E+03 0.501E+02 0.208E+03 -.104E+03 -.516E+02 -.199E+01 0.223E+01 0.148E+01 0.299E-03 0.530E-03 -.181E-02 0.553E+02 0.993E+02 0.876E+02 -.572E+02 -.997E+02 -.892E+02 0.181E+01 0.323E+00 0.156E+01 -.347E-03 -.519E-03 -.107E-02 0.778E+02 0.110E+03 -.996E+02 -.791E+02 -.110E+03 0.102E+03 0.134E+01 0.172E+00 -.204E+01 -.332E-02 -.614E-03 -.370E-02 -.889E+02 -.647E+02 0.261E+03 0.125E+03 0.619E+02 -.271E+03 -.359E+02 0.281E+01 0.104E+02 0.569E-03 -.540E-04 0.480E-03 0.720E+02 -.557E+02 -.103E+03 -.789E+02 0.528E+02 0.121E+03 0.688E+01 0.292E+01 -.176E+02 0.178E-02 -.165E-03 0.135E-03 0.619E+02 -.111E+03 0.243E+03 -.281E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.165E+01 0.397E-03 -.122E-03 0.965E-04 0.231E+03 -.228E+03 -.519E+02 -.215E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.849E+01 0.317E-03 -.444E-04 0.110E-03 -.288E+02 0.231E+02 0.291E+03 0.134E+02 -.518E+02 -.310E+03 0.153E+02 0.287E+02 0.186E+02 -.115E-02 0.395E-03 -.276E-03 -.202E+03 0.458E+02 -.835E+02 0.207E+03 -.440E+02 0.983E+02 -.540E+01 -.178E+01 -.147E+02 -.308E-03 0.186E-02 -.207E-02 -.840E+02 -.118E+03 0.250E+03 0.735E+02 0.850E+02 -.255E+03 0.105E+02 0.328E+02 0.557E+01 -.489E-03 -.720E-04 -.159E-03 -.307E+03 -.171E+03 -.281E+02 0.333E+03 0.157E+03 0.476E+01 -.264E+02 0.139E+02 0.234E+02 -.250E-03 -.211E-05 -.739E-04 -.101E+02 0.493E+02 -.621E+01 0.996E+01 -.509E+02 0.662E+01 0.111E+00 0.159E+01 -.411E+00 0.162E-02 0.109E-02 -.375E-03 0.947E+02 0.412E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.113E+01 0.153E+02 -.312E+01 0.495E-03 0.434E-03 -.103E-02 0.420E+01 -.120E+03 0.666E+02 -.180E+02 0.121E+03 -.714E+02 0.138E+02 -.191E+00 0.475E+01 -.255E-02 0.966E-04 -.665E-03 -.359E+02 0.127E+03 -.114E+00 0.349E+02 -.128E+03 0.587E+00 0.107E+01 0.678E+00 -.436E+00 -.800E-03 -.236E-03 -.390E-02 -.653E+02 0.781E+02 -.210E+03 0.521E+02 -.833E+02 0.216E+03 0.133E+02 0.531E+01 -.597E+01 0.148E-02 0.799E-03 -.126E-02 -.711E+02 0.182E+03 0.997E+02 0.572E+02 -.183E+03 -.106E+03 0.139E+02 0.121E+01 0.595E+01 -.350E-03 -.284E-03 -.667E-03 0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.800E-04 0.909E-06 0.174E-04 0.860E+01 -.737E+02 -.428E+02 -.747E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.925E-04 -.128E-04 0.188E-04 0.447E+02 -.465E+02 0.774E+02 -.509E+02 0.499E+02 -.813E+02 0.613E+01 -.337E+01 0.395E+01 0.489E-04 0.266E-06 0.261E-04 0.260E+02 0.632E+02 -.495E+02 -.267E+02 -.655E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.111E-03 0.525E-04 0.236E-04 -.368E+02 0.599E+02 0.338E+02 0.414E+02 -.618E+02 -.357E+02 -.466E+01 0.190E+01 0.196E+01 0.113E-03 0.682E-04 0.610E-04 0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.733E-04 0.280E-04 0.164E-04 0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 0.621E-04 0.805E-05 0.133E-04 0.561E+02 0.405E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.604E-04 0.210E-04 -.107E-05 0.250E+01 0.677E+02 0.277E+02 0.747E+00 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.463E-04 0.321E-04 0.128E-04 0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 0.591E-04 -.182E-04 0.796E-05 0.113E+03 0.276E+00 -.449E+02 -.120E+03 -.215E+01 0.482E+02 0.736E+01 0.187E+01 -.336E+01 0.279E-04 -.913E-05 0.281E-04 -.128E+02 -.344E+02 0.485E+02 0.139E+02 0.353E+02 -.514E+02 -.102E+01 -.866E+00 0.287E+01 0.282E-03 -.132E-03 0.304E-03 0.764E+01 -.627E+02 -.270E+02 -.770E+01 0.651E+02 0.289E+02 0.618E-01 -.245E+01 -.190E+01 0.276E-03 -.232E-03 -.106E-03 -.139E+02 0.411E+02 -.855E+01 0.154E+02 -.433E+02 0.102E+02 -.149E+01 0.213E+01 -.160E+01 -.397E-03 0.493E-03 -.252E-03 -.724E+01 0.227E+02 0.563E+02 0.736E+01 -.235E+02 -.593E+02 -.126E+00 0.727E+00 0.300E+01 -.895E-04 0.361E-03 0.476E-03 0.257E+02 0.598E+02 -.156E+01 -.276E+02 -.619E+02 0.310E+00 0.195E+01 0.205E+01 0.125E+01 0.158E-03 0.210E-03 -.869E-04 -.172E+02 0.438E+02 -.314E+02 0.197E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 -.718E-04 0.263E-03 -.316E-03 0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.215E+02 0.250E+02 0.674E+01 -.225E+01 0.112E+01 0.131E-03 0.333E-04 -.117E-03 -.188E+02 -.433E+02 -.785E+02 0.222E+02 0.475E+02 0.832E+02 -.338E+01 -.421E+01 -.473E+01 0.283E-04 0.386E-04 -.205E-03 -.422E+02 -.386E+02 0.686E+02 0.470E+02 0.408E+02 -.735E+02 -.484E+01 -.216E+01 0.488E+01 -.983E-03 -.359E-03 0.721E-03 -.971E+00 -.542E+02 -.593E+02 0.210E+01 0.575E+02 0.657E+02 -.117E+01 -.321E+01 -.633E+01 -.431E-03 -.537E-03 -.105E-02 -.203E+02 -.103E+02 -.858E+02 0.198E+02 0.104E+02 0.910E+02 0.551E+00 -.996E-01 -.523E+01 -.569E-04 0.135E-03 -.605E-04 -.936E+02 0.161E+02 -.781E+01 0.985E+02 -.179E+02 0.696E+01 -.490E+01 0.182E+01 0.845E+00 -.265E-04 0.967E-04 -.674E-04 -.363E+02 -.626E+02 0.745E+02 0.393E+02 0.694E+02 -.773E+02 -.300E+01 -.686E+01 0.288E+01 -.129E-03 0.464E-04 -.268E-04 0.146E+02 -.411E+01 -.813E+02 -.146E+02 0.312E+01 0.866E+02 0.483E-01 0.996E+00 -.529E+01 -.273E-03 0.226E-03 -.219E-03 0.416E+02 0.249E+02 0.523E+01 -.448E+02 -.286E+02 -.756E+01 0.323E+01 0.368E+01 0.235E+01 -.492E-03 0.158E-03 -.361E-03 0.404E+02 -.652E+02 -.102E+02 -.426E+02 0.700E+02 0.943E+01 0.214E+01 -.480E+01 0.792E+00 -.262E-03 -.570E-04 -.190E-03 0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.172E+00 -.493E+01 0.214E+01 -.615E-04 -.714E-04 0.222E-05 0.426E+01 -.354E+02 -.735E+02 -.403E+01 0.359E+02 0.788E+02 -.226E+00 -.558E+00 -.532E+01 -.679E-04 -.989E-05 -.378E-04 0.620E+02 -.147E+02 -.412E+00 -.668E+02 0.124E+02 -.692E+00 0.474E+01 0.232E+01 0.110E+01 -.738E-04 -.308E-04 -.309E-04 -.352E+02 -.890E+02 0.868E+02 0.372E+02 0.952E+02 -.918E+02 -.202E+01 -.628E+01 0.505E+01 -.712E-04 -.426E-04 -.161E-05 -.371E+02 -.903E+02 -.710E+02 0.375E+02 0.963E+02 0.767E+02 -.337E+00 -.605E+01 -.568E+01 -.328E-04 -.816E-05 -.125E-05 -.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.722E+00 0.158E+00 0.298E+01 -.629E-06 0.386E-04 -.180E-03 -.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.244E+01 0.843E+00 -.171E+01 0.345E-03 0.586E-04 -.381E-03 0.374E+02 0.437E+02 -.225E+00 -.400E+02 -.450E+02 0.121E+01 0.263E+01 0.134E+01 -.982E+00 -.171E-03 -.181E-04 -.231E-03 0.705E+01 0.132E+01 0.522E+02 -.759E+01 0.471E+00 -.547E+02 0.540E+00 -.179E+01 0.249E+01 -.159E-03 0.153E-04 -.784E-04 0.374E+02 -.277E+01 -.276E+02 -.398E+02 0.477E+01 0.278E+02 0.231E+01 -.201E+01 -.197E+00 -.842E-03 0.341E-03 -.491E-03 0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.598E+02 0.253E+02 0.110E+01 0.286E+01 -.391E+00 -.532E-03 -.506E-03 -.382E-03 -.282E+02 -.579E+02 -.551E+02 0.296E+02 0.647E+02 0.568E+02 -.133E+01 -.684E+01 -.167E+01 0.445E-03 0.219E-02 0.449E-03 -.756E+02 0.571E+02 -.449E+02 0.812E+02 -.611E+02 0.463E+02 -.565E+01 0.411E+01 -.148E+01 0.181E-02 -.120E-02 0.382E-03 -.702E+02 0.116E+02 0.648E+02 0.753E+02 -.100E+02 -.696E+02 -.515E+01 -.154E+01 0.478E+01 -.241E-03 -.983E-04 0.123E-03 -.350E+02 0.832E+02 -.331E+02 0.369E+02 -.886E+02 0.374E+02 -.195E+01 0.540E+01 -.432E+01 -.120E-03 0.138E-03 -.308E-03 ----------------------------------------------------------------------------------------------- 0.395E+02 -.588E+02 -.317E+02 -.114E-12 -.128E-12 0.568E-13 -.395E+02 0.587E+02 0.317E+02 -.308E-02 0.892E-02 -.209E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23058 10.56483 4.71035 0.007514 -0.003453 0.001659 7.78909 7.96167 3.97841 -0.002855 -0.011750 0.003884 3.88326 9.14031 3.22931 0.000077 0.001365 -0.002294 19.57591 12.75233 7.47944 0.014278 0.005552 -0.000111 16.68268 11.59861 7.50257 0.006737 -0.002169 0.010378 18.07751 15.49407 7.47772 -0.001605 0.000085 -0.003091 7.84803 9.82496 4.08405 0.010604 -0.007478 -0.006914 4.83014 10.73411 3.49511 0.004675 0.001412 0.005929 10.59298 10.80945 5.22545 0.004144 0.003620 -0.000253 13.26485 9.51732 5.23285 0.002254 0.007596 -0.003137 11.02346 8.46669 7.09056 -0.006324 -0.001213 0.007018 18.39269 11.47564 6.76145 0.003418 0.015151 0.008058 19.50505 14.48475 6.80651 0.003165 0.010834 -0.001697 19.30014 8.42331 6.70787 -0.001997 -0.007948 -0.013303 17.35316 6.39487 5.65143 -0.015277 -0.003114 -0.026263 17.19926 7.31239 8.57622 -0.014310 -0.019473 -0.023060 8.22480 10.48465 2.61599 0.005224 -0.007836 -0.014960 9.04952 10.23023 5.14649 -0.026796 -0.005839 -0.005490 5.56590 11.25091 2.08126 -0.006864 0.000401 0.000964 3.77063 11.95688 3.90080 0.002804 0.002329 0.001506 18.31834 11.64155 5.11612 -0.007241 0.009611 0.015979 18.98421 9.98145 7.12532 0.009576 -0.008058 -0.000592 19.37944 14.26899 5.14904 0.006934 -0.004475 0.001063 20.93304 15.31249 7.04172 0.006103 0.010393 0.006028 11.63456 9.55107 5.84945 -0.003908 -0.007383 0.003751 10.14909 9.22229 8.37189 -0.009270 -0.001255 -0.004429 13.91963 11.11283 5.32234 0.001200 0.027765 -0.010692 17.94014 7.37844 6.97823 0.002680 0.022254 0.033732 18.25485 7.68762 9.87865 0.085787 0.020408 0.061470 18.40293 5.14022 5.09027 -0.027388 0.026431 -0.004992 5.88248 9.99238 5.58737 -0.002014 0.003739 0.001483 6.46656 11.58150 5.07243 -0.002149 0.001360 -0.002394 7.46079 10.88963 2.15429 -0.002383 -0.002215 0.000324 7.63456 7.50097 4.96531 -0.006226 -0.005842 0.010873 8.74047 7.58029 3.57727 -0.000072 0.001128 -0.001431 6.98606 7.61948 3.30797 -0.003915 0.003104 -0.001828 3.08795 9.26479 2.47841 -0.000088 0.000755 -0.000795 3.41701 8.78579 4.16225 -0.001702 0.003998 -0.003483 4.55546 8.34409 2.87528 -0.004696 -0.002985 -0.001320 5.00984 11.71299 1.43415 -0.000932 0.002675 -0.002425 2.91851 11.70987 4.29073 0.000911 -0.004654 0.000513 11.08414 11.20895 3.87792 0.008893 0.007782 -0.008861 10.55839 11.98608 6.14050 -0.000768 0.008160 0.011357 13.98787 8.47268 6.02340 0.003345 -0.009095 -0.001162 13.33048 9.17138 3.78270 -0.010054 -0.019694 -0.022477 10.07935 7.48380 6.48637 -0.001437 -0.003130 -0.003692 12.20744 7.78143 7.67951 0.001647 -0.001112 -0.001232 9.20068 9.55256 8.20753 0.000287 -0.006508 -0.005306 10.62852 9.83111 9.03131 0.003413 0.004549 0.003890 14.61257 11.41191 4.63950 0.001096 -0.015859 -0.030461 14.09452 11.55773 6.22032 -0.038896 -0.001255 0.004506 19.45174 12.78254 8.57566 0.001940 0.000599 -0.002651 20.59788 12.37759 7.29256 0.013228 0.005644 -0.001099 18.69100 12.48754 4.78842 -0.005771 -0.008516 0.002262 16.68362 11.40058 8.58451 0.016362 0.009636 0.013932 16.02628 10.85649 7.02449 0.010936 -0.015790 0.014878 16.24641 12.59608 7.33564 0.005398 -0.003435 0.007145 18.05409 16.50242 7.03634 0.002636 0.002283 0.001294 18.13840 15.60468 8.57199 0.003814 0.002163 -0.005042 17.11521 15.01127 7.24991 -0.001011 -0.000899 0.001112 19.61657 15.01774 4.57936 0.002932 0.000479 -0.000164 20.94325 16.01341 7.71105 -0.000727 -0.000726 -0.001934 19.64571 8.32185 5.25574 -0.000717 0.003332 0.012946 20.47571 8.01562 7.52915 0.005696 -0.000953 0.006710 16.09968 5.75548 6.14372 -0.001603 0.001065 0.002065 17.10775 7.25179 4.45759 -0.000446 0.001283 0.000004 16.08287 8.30003 8.67058 0.001530 -0.009384 -0.002148 16.68437 5.92275 8.75206 0.005388 0.006181 -0.004276 18.45307 8.66006 10.10401 -0.017342 -0.035251 -0.015084 19.06722 7.10631 10.07762 -0.052479 0.028930 -0.015500 19.14112 5.36236 4.42676 0.005752 -0.000393 -0.010636 18.68885 4.38515 5.70863 0.006887 -0.024914 0.009969 ----------------------------------------------------------------------------------- total drift: 0.020559 -0.035802 0.014860 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5002079651 eV energy without entropy= -383.5503816193 energy(sigma->0) = -383.51693252 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 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 2.196 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 0.962 0.266 1.906 10 0.679 0.985 0.239 1.902 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.982 0.236 1.896 16 0.679 0.979 0.237 1.896 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 2.948 0.010 4.202 22 1.234 2.978 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 2.195 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 0.152 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 0.152 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 0.166 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 730.085 User time (sec): 650.695 System time (sec): 79.390 Elapsed time (sec): 731.968 Maximum memory used (kb): 1315844. Average memory used (kb): N/A Minor page faults: 462243 Major page faults: 0 Voluntary context switches: 13355