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 02:00:17 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 56 1.10 55 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 1.71 28 1.77 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 1.77 29 0.608 0.384 0.658- 69 1.02 70 1.02 16 1.71 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 0.239- 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) 0.207696260 0.528241910 0.314020840 0.259637560 0.398076970 0.265246310 0.129444360 0.457014730 0.215290010 0.652537670 0.637639550 0.498618960 0.556118840 0.579944460 0.500231620 0.602580020 0.774708630 0.498507910 0.261604790 0.491241460 0.272271220 0.161011270 0.536698020 0.233014300 0.353096530 0.540461070 0.348369200 0.442157460 0.475837910 0.348846160 0.367453180 0.423328290 0.472718520 0.613103650 0.573784860 0.450769750 0.650159250 0.724235050 0.453745330 0.643355810 0.421182050 0.447230140 0.578428430 0.319806980 0.376795480 0.573336430 0.365628190 0.571914140 0.274151510 0.524187990 0.174382060 0.301664540 0.511511770 0.343088160 0.185539320 0.562546890 0.138750700 0.125700260 0.597833210 0.260083710 0.610580970 0.582094290 0.341092970 0.632822550 0.499089990 0.475009910 0.646009360 0.713446260 0.343258770 0.697772010 0.765636040 0.469436170 0.387812420 0.477553440 0.389989980 0.338303100 0.461109530 0.558138040 0.463949690 0.555652410 0.354742410 0.597995850 0.368888090 0.465085140 0.608454920 0.384370360 0.658493950 0.613425180 0.256987160 0.339323040 0.196085340 0.499617920 0.372492610 0.215562510 0.579080370 0.338151680 0.248698460 0.544484020 0.143608900 0.254483390 0.375031140 0.331030300 0.291347010 0.379005540 0.238503850 0.232866790 0.380978170 0.220540260 0.102934640 0.463249190 0.165228020 0.113900040 0.439298910 0.277485520 0.151847050 0.417200230 0.191692190 0.166994890 0.585652190 0.095622420 0.097293050 0.585483330 0.286058130 0.369480930 0.560459110 0.258552890 0.351950660 0.599318090 0.409396800 0.466262730 0.423641370 0.401538490 0.444345310 0.458534200 0.252132910 0.335987190 0.374192470 0.432422950 0.406920200 0.389067020 0.511961330 0.306689800 0.477622450 0.547166560 0.354277880 0.491556880 0.602082310 0.487091580 0.570575290 0.309277880 0.469761690 0.577891450 0.414629740 0.648391650 0.639126980 0.571699470 0.686604720 0.618900720 0.486159050 0.623024420 0.624370380 0.319216820 0.556129070 0.570053480 0.572388350 0.534270090 0.542788950 0.468358200 0.541554600 0.629792270 0.489063870 0.601798030 0.825123960 0.469079720 0.604608680 0.780242750 0.571459130 0.570506760 0.750574420 0.483328300 0.653884860 0.750887540 0.305273910 0.698103660 0.800687510 0.514073840 0.654846950 0.416098010 0.350384220 0.682518020 0.400791260 0.501936990 0.536648520 0.287785200 0.409578840 0.570253040 0.362585750 0.297189980 0.536074100 0.414998610 0.578052290 0.556144870 0.296118030 0.583463770 0.615094570 0.432995410 0.673582440 0.635569770 0.355330100 0.671842440 0.638023340 0.268125820 0.295087190 0.622943840 0.219248880 0.380548700 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) 0.20769626 0.52824191 0.31402084 0.25963756 0.39807697 0.26524631 0.12944436 0.45701473 0.21529001 0.65253767 0.63763955 0.49861896 0.55611884 0.57994446 0.50023162 0.60258002 0.77470863 0.49850791 0.26160479 0.49124146 0.27227122 0.16101127 0.53669802 0.23301430 0.35309653 0.54046107 0.34836920 0.44215746 0.47583791 0.34884616 0.36745318 0.42332829 0.47271852 0.61310365 0.57378486 0.45076975 0.65015925 0.72423505 0.45374533 0.64335581 0.42118205 0.44723014 0.57842843 0.31980698 0.37679548 0.57333643 0.36562819 0.57191414 0.27415151 0.52418799 0.17438206 0.30166454 0.51151177 0.34308816 0.18553932 0.56254689 0.13875070 0.12570026 0.59783321 0.26008371 0.61058097 0.58209429 0.34109297 0.63282255 0.49908999 0.47500991 0.64600936 0.71344626 0.34325877 0.69777201 0.76563604 0.46943617 0.38781242 0.47755344 0.38998998 0.33830310 0.46110953 0.55813804 0.46394969 0.55565241 0.35474241 0.59799585 0.36888809 0.46508514 0.60845492 0.38437036 0.65849395 0.61342518 0.25698716 0.33932304 0.19608534 0.49961792 0.37249261 0.21556251 0.57908037 0.33815168 0.24869846 0.54448402 0.14360890 0.25448339 0.37503114 0.33103030 0.29134701 0.37900554 0.23850385 0.23286679 0.38097817 0.22054026 0.10293464 0.46324919 0.16522802 0.11390004 0.43929891 0.27748552 0.15184705 0.41720023 0.19169219 0.16699489 0.58565219 0.09562242 0.09729305 0.58548333 0.28605813 0.36948093 0.56045911 0.25855289 0.35195066 0.59931809 0.40939680 0.46626273 0.42364137 0.40153849 0.44434531 0.45853420 0.25213291 0.33598719 0.37419247 0.43242295 0.40692020 0.38906702 0.51196133 0.30668980 0.47762245 0.54716656 0.35427788 0.49155688 0.60208231 0.48709158 0.57057529 0.30927788 0.46976169 0.57789145 0.41462974 0.64839165 0.63912698 0.57169947 0.68660472 0.61890072 0.48615905 0.62302442 0.62437038 0.31921682 0.55612907 0.57005348 0.57238835 0.53427009 0.54278895 0.46835820 0.54155460 0.62979227 0.48906387 0.60179803 0.82512396 0.46907972 0.60460868 0.78024275 0.57145913 0.57050676 0.75057442 0.48332830 0.65388486 0.75088754 0.30527391 0.69810366 0.80068751 0.51407384 0.65484695 0.41609801 0.35038422 0.68251802 0.40079126 0.50193699 0.53664852 0.28778520 0.40957884 0.57025304 0.36258575 0.29718998 0.53607410 0.41499861 0.57805229 0.55614487 0.29611803 0.58346377 0.61509457 0.43299541 0.67358244 0.63556977 0.35533010 0.67184244 0.63802334 0.26812582 0.29508719 0.62294384 0.21924888 0.38054870 position of ions in cartesian coordinates (Angst): 6.23088780 10.56483820 4.71031260 7.78912680 7.96153940 3.97869465 3.88333080 9.14029460 3.22935015 19.57613010 12.75279100 7.47928440 16.68356520 11.59888920 7.50347430 18.07740060 15.49417260 7.47761865 7.84814370 9.82482920 4.08406830 4.83033810 10.73396040 3.49521450 10.59289590 10.80922140 5.22553800 13.26472380 9.51675820 5.23269240 11.02359540 8.46656580 7.09077780 18.39310950 11.47569720 6.76154625 19.50477750 14.48470100 6.80617995 19.30067430 8.42364100 6.70845210 17.35285290 6.39613960 5.65193220 17.20009290 7.31256380 8.57871210 8.22454530 10.48375980 2.61573090 9.04993620 10.23023540 5.14632240 5.56617960 11.25093780 2.08126050 3.77100780 11.95666420 3.90125565 18.31742910 11.64188580 5.11639455 18.98467650 9.98179980 7.12514865 19.38028080 14.26892520 5.14888155 20.93316030 15.31272080 7.04154255 11.63437260 9.55106880 5.84984970 10.14909300 9.22219060 8.37207060 13.91849070 11.11304820 5.32113615 17.93987550 7.37776180 6.97627710 18.25364760 7.68740720 9.87740925 18.40275540 5.13974320 5.08984560 5.88256020 9.99235840 5.58738915 6.46687530 11.58160740 5.07227520 7.46095380 10.88968040 2.15413350 7.63450170 7.50062280 4.96545450 8.74041030 7.58011080 3.57755775 6.98600370 7.61956340 3.30810390 3.08803920 9.26498380 2.47842030 3.41700120 8.78597820 4.16228280 4.55541150 8.34400460 2.87538285 5.00984670 11.71304380 1.43433630 2.91879150 11.70966660 4.29087195 11.08442790 11.20918220 3.87829335 10.55851980 11.98636180 6.14095200 13.98788190 8.47282740 6.02307735 13.33035930 9.17068400 3.78199365 10.07961570 7.48384940 6.48634425 12.20760600 7.78134040 7.67941995 9.20069400 9.55244900 8.20749840 10.62833640 9.83113760 9.03123465 14.61274740 11.41150580 4.63916820 14.09285070 11.55782900 6.21944610 19.45174950 12.78253960 8.57549205 20.59814160 12.37801440 7.29238575 18.69073260 12.48740760 4.78825230 16.68387210 11.40106960 8.58582525 16.02810270 10.85577900 7.02537300 16.24663800 12.59584540 7.33595805 18.05394090 16.50247920 7.03619580 18.13826040 15.60485500 8.57188695 17.11520280 15.01148840 7.24992450 19.61654580 15.01775080 4.57910865 20.94310980 16.01375020 7.71110760 19.64540850 8.32196020 5.25576330 20.47554060 8.01582520 7.52905485 16.09945560 5.75570400 6.14368260 17.10759120 7.25171500 4.45784970 16.08222300 8.29997220 8.67078435 16.68434610 5.92236060 8.75195655 18.45283710 8.65990820 10.10373660 19.06709310 7.10660200 10.07763660 19.14070020 5.36251640 4.42630785 18.68831520 4.38497760 5.70823050 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2382 Maximum index for augmentation-charges 1420 (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) : 0.1448902E+04 (-0.4419592E+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 = 14194.47179932 -Hartree energ DENC = -19712.54926242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85652597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00122554 eigenvalues EBANDS = -1102.72811698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.90212363 eV energy without entropy = 1448.90089809 energy(sigma->0) = 1448.90171511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224119E+04 (-0.1148323E+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 = 14194.47179932 -Hartree energ DENC = -19712.54926242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85652597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03281917 eigenvalues EBANDS = -2326.87878221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.78305203 eV energy without entropy = 224.75023285 energy(sigma->0) = 224.77211230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872322E+03 (-0.5835522E+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 = 14194.47179932 -Hartree energ DENC = -19712.54926242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85652597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02484424 eigenvalues EBANDS = -2914.10297207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.44911277 eV energy without entropy = -362.47395700 energy(sigma->0) = -362.45739418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7094317E+02 (-0.7070957E+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 = 14194.47179932 -Hartree energ DENC = -19712.54926242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85652597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03914242 eigenvalues EBANDS = -2985.06043611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39227863 eV energy without entropy = -433.43142105 energy(sigma->0) = -433.40532610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591240E+01 (-0.1588536E+01) number of electron 184.0000006 magnetization augmentation part 8.2853854 magnetization Broyden mixing: rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01 rms(prec ) = 0.44215E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -19712.54926242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85652597 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938752 eigenvalues EBANDS = -2986.65192084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98351826 eV energy without entropy = -435.02290578 energy(sigma->0) = -434.99664743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4593131E+02 (-0.1479547E+02) number of electron 184.0000009 magnetization augmentation part 6.3925851 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21188E+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 = 14194.47179932 -Hartree energ DENC = -20141.16871142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15492520 PAW double counting = 10124.73750067 -9979.24673358 entropy T*S EENTRO = 0.04800784 eigenvalues EBANDS = -2532.29070020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05220658 eV energy without entropy = -389.10021442 energy(sigma->0) = -389.06820920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3447876E+01 (-0.1373825E+01) number of electron 184.0000008 magnetization augmentation part 6.0994920 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.2878 1.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20284.25878884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36818250 PAW double counting = 15023.30560328 -14878.53773953 entropy T*S EENTRO = 0.02663526 eigenvalues EBANDS = -2393.22172857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60433097 eV energy without entropy = -385.63096623 energy(sigma->0) = -385.61320939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1468953E+01 (-0.2158929E+00) number of electron 184.0000008 magnetization augmentation part 6.1961870 magnetization Broyden mixing: rms(total) = 0.43364E+00 rms(broyden)= 0.43357E+00 rms(prec ) = 0.45307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.2737 1.0748 1.0748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20357.25186766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33162972 PAW double counting = 17239.86485140 -17095.30561518 entropy T*S EENTRO = 0.03754992 eigenvalues EBANDS = -2322.52543150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13537838 eV energy without entropy = -384.17292830 energy(sigma->0) = -384.14789502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5405172E+00 (-0.1686029E+00) number of electron 184.0000007 magnetization augmentation part 6.1682302 magnetization Broyden mixing: rms(total) = 0.13563E+00 rms(broyden)= 0.13548E+00 rms(prec ) = 0.15403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 2.2873 1.0950 0.9294 0.9294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20440.17625588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53303820 PAW double counting = 18932.79740843 -18788.54760691 entropy T*S EENTRO = 0.02230922 eigenvalues EBANDS = -2242.93725913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59486116 eV energy without entropy = -383.61717038 energy(sigma->0) = -383.60229757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7243501E-01 (-0.2507647E-01) number of electron 184.0000007 magnetization augmentation part 6.1602102 magnetization Broyden mixing: rms(total) = 0.10212E+00 rms(broyden)= 0.10195E+00 rms(prec ) = 0.11901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2022 2.3093 1.0880 1.0384 0.7877 0.7877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20456.59312689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95066179 PAW double counting = 18990.11565539 -18845.83512931 entropy T*S EENTRO = 0.03493093 eigenvalues EBANDS = -2226.90892298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52242615 eV energy without entropy = -383.55735708 energy(sigma->0) = -383.53406979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1885913E-01 (-0.2915876E-01) number of electron 184.0000008 magnetization augmentation part 6.1555236 magnetization Broyden mixing: rms(total) = 0.98455E-01 rms(broyden)= 0.98269E-01 rms(prec ) = 0.11596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 2.2473 1.3301 1.1056 1.1056 0.9135 0.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20466.12807943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16822037 PAW double counting = 19016.36294150 -18872.05769436 entropy T*S EENTRO = 0.03844903 eigenvalues EBANDS = -2217.60090903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50356702 eV energy without entropy = -383.54201605 energy(sigma->0) = -383.51638336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2186421E-01 (-0.2676118E-01) number of electron 184.0000008 magnetization augmentation part 6.1594631 magnetization Broyden mixing: rms(total) = 0.94727E-01 rms(broyden)= 0.94465E-01 rms(prec ) = 0.10798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 2.1070 1.8230 1.0618 1.0618 0.7330 0.7330 0.3389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20480.73696947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38856976 PAW double counting = 18999.21060159 -18854.84929719 entropy T*S EENTRO = 0.04213409 eigenvalues EBANDS = -2203.25024651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48170281 eV energy without entropy = -383.52383690 energy(sigma->0) = -383.49574750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2089427E-01 (-0.1513850E-01) number of electron 184.0000007 magnetization augmentation part 6.1545463 magnetization Broyden mixing: rms(total) = 0.62874E-01 rms(broyden)= 0.62601E-01 rms(prec ) = 0.75518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1013 2.1204 2.1204 1.0882 1.0882 0.7468 0.7468 0.4498 0.4498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20489.85408434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55851926 PAW double counting = 18991.49991432 -18847.11898055 entropy T*S EENTRO = 0.04318433 eigenvalues EBANDS = -2194.30286647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46080853 eV energy without entropy = -383.50399287 energy(sigma->0) = -383.47520331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1048093E-01 (-0.2816934E-02) number of electron 184.0000007 magnetization augmentation part 6.1529507 magnetization Broyden mixing: rms(total) = 0.35593E-01 rms(broyden)= 0.35474E-01 rms(prec ) = 0.46454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 2.6123 2.6123 1.0964 1.0964 0.9049 0.9049 0.8376 0.4153 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20501.65149953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75167633 PAW double counting = 18984.50884084 -18840.10191834 entropy T*S EENTRO = 0.04069247 eigenvalues EBANDS = -2182.71162429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45032761 eV energy without entropy = -383.49102008 energy(sigma->0) = -383.46389177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2902907E-02 (-0.1769116E-02) number of electron 184.0000008 magnetization augmentation part 6.1501995 magnetization Broyden mixing: rms(total) = 0.22549E-01 rms(broyden)= 0.22460E-01 rms(prec ) = 0.29821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 2.8988 2.5999 1.1303 1.1303 1.0347 0.8885 0.8885 0.5403 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20521.01842369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03089766 PAW double counting = 18958.89457506 -18814.45005381 entropy T*S EENTRO = 0.03962292 eigenvalues EBANDS = -2163.65754776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44742470 eV energy without entropy = -383.48704762 energy(sigma->0) = -383.46063234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4222123E-02 (-0.5832222E-03) number of electron 184.0000008 magnetization augmentation part 6.1498142 magnetization Broyden mixing: rms(total) = 0.19740E-01 rms(broyden)= 0.19712E-01 rms(prec ) = 0.25207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 3.3512 2.5312 0.9645 0.9645 1.1120 1.1120 1.0199 0.7313 0.7313 0.4201 0.4201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20527.45682375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10356537 PAW double counting = 18950.68025106 -18806.22918699 entropy T*S EENTRO = 0.04003605 eigenvalues EBANDS = -2157.30299348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45164683 eV energy without entropy = -383.49168288 energy(sigma->0) = -383.46499218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7638555E-02 (-0.3083658E-03) number of electron 184.0000007 magnetization augmentation part 6.1486555 magnetization Broyden mixing: rms(total) = 0.13190E-01 rms(broyden)= 0.13167E-01 rms(prec ) = 0.17531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 3.7725 2.4688 1.2263 1.2263 1.2027 1.0439 1.0439 0.8400 0.8400 0.5879 0.4274 0.4274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20535.12681622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16592042 PAW double counting = 18933.68840003 -18789.22913334 entropy T*S EENTRO = 0.03986961 eigenvalues EBANDS = -2149.71103080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45928538 eV energy without entropy = -383.49915499 energy(sigma->0) = -383.47257525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9496175E-02 (-0.2106510E-03) number of electron 184.0000007 magnetization augmentation part 6.1484624 magnetization Broyden mixing: rms(total) = 0.72427E-02 rms(broyden)= 0.72148E-02 rms(prec ) = 0.10285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 4.5042 2.4597 2.2831 1.1969 1.0418 1.0418 0.9974 0.9974 0.8974 0.8974 0.5909 0.4274 0.4274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20541.47671168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20956941 PAW double counting = 18927.53941479 -18783.07905381 entropy T*S EENTRO = 0.03987519 eigenvalues EBANDS = -2143.41538037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46878156 eV energy without entropy = -383.50865674 energy(sigma->0) = -383.48207328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1184329E-01 (-0.1760873E-03) number of electron 184.0000007 magnetization augmentation part 6.1483226 magnetization Broyden mixing: rms(total) = 0.50412E-02 rms(broyden)= 0.50366E-02 rms(prec ) = 0.65595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 5.7919 2.7313 2.4058 1.0771 1.0771 1.2273 1.1250 1.1250 0.8617 0.8617 0.8173 0.5984 0.4276 0.4276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20547.51008954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22936752 PAW double counting = 18923.19940464 -18778.73884825 entropy T*S EENTRO = 0.03970116 eigenvalues EBANDS = -2137.41366529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48062484 eV energy without entropy = -383.52032600 energy(sigma->0) = -383.49385856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6548040E-02 (-0.9942046E-04) number of electron 184.0000007 magnetization augmentation part 6.1483942 magnetization Broyden mixing: rms(total) = 0.62115E-02 rms(broyden)= 0.61964E-02 rms(prec ) = 0.69808E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 5.8472 2.7495 2.4824 1.0825 1.0825 1.1713 1.1535 1.1535 0.8757 0.8757 0.7293 0.7293 0.4275 0.4275 0.5288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20550.15606072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23507626 PAW double counting = 18922.64343845 -18778.18214988 entropy T*S EENTRO = 0.03967528 eigenvalues EBANDS = -2134.78065720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48717288 eV energy without entropy = -383.52684816 energy(sigma->0) = -383.50039798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3643193E-02 (-0.1772853E-04) number of electron 184.0000007 magnetization augmentation part 6.1482535 magnetization Broyden mixing: rms(total) = 0.49157E-02 rms(broyden)= 0.49150E-02 rms(prec ) = 0.55625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 6.4086 3.1128 2.4809 1.5282 1.5282 1.3599 1.0113 1.0113 0.9773 0.9773 0.8485 0.8485 0.7873 0.4277 0.4277 0.5886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20550.57389928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23228478 PAW double counting = 18927.99359464 -18783.53283756 entropy T*S EENTRO = 0.03958910 eigenvalues EBANDS = -2134.36305268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49081608 eV energy without entropy = -383.53040518 energy(sigma->0) = -383.50401244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5699595E-02 (-0.5703813E-04) number of electron 184.0000007 magnetization augmentation part 6.1484235 magnetization Broyden mixing: rms(total) = 0.30758E-02 rms(broyden)= 0.30654E-02 rms(prec ) = 0.34236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 6.9324 3.1906 2.3765 1.9326 1.1372 1.1372 1.2158 1.2158 0.9321 0.9321 0.8382 0.8382 0.8509 0.8509 0.5830 0.4277 0.4277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.38006321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22290224 PAW double counting = 18934.86527781 -18790.40339982 entropy T*S EENTRO = 0.03951304 eigenvalues EBANDS = -2133.55425065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49651567 eV energy without entropy = -383.53602871 energy(sigma->0) = -383.50968668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7909220E-03 (-0.5243614E-05) number of electron 184.0000007 magnetization augmentation part 6.1483097 magnetization Broyden mixing: rms(total) = 0.27475E-02 rms(broyden)= 0.27451E-02 rms(prec ) = 0.30468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5102 7.1145 3.1680 2.1836 2.1836 1.1925 1.1925 1.2506 1.2506 1.0219 1.0219 0.8688 0.8688 0.8226 0.8226 0.7828 0.5829 0.4277 0.4277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.56769890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22247661 PAW double counting = 18934.00906667 -18789.54692139 entropy T*S EENTRO = 0.03949189 eigenvalues EBANDS = -2133.36722638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49730659 eV energy without entropy = -383.53679848 energy(sigma->0) = -383.51047056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7961053E-03 (-0.5820278E-05) number of electron 184.0000007 magnetization augmentation part 6.1481619 magnetization Broyden mixing: rms(total) = 0.12025E-02 rms(broyden)= 0.11945E-02 rms(prec ) = 0.14723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5660 7.5302 3.8499 2.2782 2.2782 1.5535 1.0437 1.0437 1.2907 1.1058 1.1058 0.8665 0.8665 0.9473 0.9473 0.8040 0.8040 0.4277 0.4277 0.5837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.62259026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22044078 PAW double counting = 18932.77556495 -18788.31308223 entropy T*S EENTRO = 0.03945599 eigenvalues EBANDS = -2133.31139686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49810270 eV energy without entropy = -383.53755869 energy(sigma->0) = -383.51125470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1400995E-02 (-0.5591260E-05) number of electron 184.0000007 magnetization augmentation part 6.1481544 magnetization Broyden mixing: rms(total) = 0.76297E-03 rms(broyden)= 0.76255E-03 rms(prec ) = 0.92331E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5988 7.9043 4.2193 2.4800 2.4800 1.3591 1.3591 1.0212 1.0212 1.1812 1.1812 1.1074 0.8820 0.8820 0.9044 0.9044 0.8249 0.8249 0.4277 0.4277 0.5835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.74078768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21749640 PAW double counting = 18934.00393965 -18789.54163627 entropy T*S EENTRO = 0.03944406 eigenvalues EBANDS = -2133.19146478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49950369 eV energy without entropy = -383.53894775 energy(sigma->0) = -383.51265171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6222218E-03 (-0.2196657E-05) number of electron 184.0000007 magnetization augmentation part 6.1481635 magnetization Broyden mixing: rms(total) = 0.51643E-03 rms(broyden)= 0.51594E-03 rms(prec ) = 0.62335E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6422 8.1341 4.8085 2.5404 2.5404 1.6884 1.6884 1.0012 1.0012 1.2096 1.0585 1.0585 1.0864 1.0864 0.8669 0.8669 0.8268 0.7928 0.7928 0.4277 0.4277 0.5837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.80769729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21691569 PAW double counting = 18933.51050939 -18789.04810861 entropy T*S EENTRO = 0.03943020 eigenvalues EBANDS = -2133.12468020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50012591 eV energy without entropy = -383.53955611 energy(sigma->0) = -383.51326931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3251474E-03 (-0.1004693E-05) number of electron 184.0000007 magnetization augmentation part 6.1481335 magnetization Broyden mixing: rms(total) = 0.40508E-03 rms(broyden)= 0.40498E-03 rms(prec ) = 0.48038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6986 8.4259 5.2861 3.0018 2.5478 2.0441 1.5182 1.5182 1.0107 1.0107 1.0714 1.0714 0.4277 0.4277 0.8750 0.8750 1.1059 1.1059 0.9049 0.9049 0.8265 0.8265 0.5836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.82949477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21652252 PAW double counting = 18933.21073771 -18788.74851665 entropy T*S EENTRO = 0.03942083 eigenvalues EBANDS = -2133.10262562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50045106 eV energy without entropy = -383.53987189 energy(sigma->0) = -383.51359134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2415065E-03 (-0.1236804E-05) number of electron 184.0000007 magnetization augmentation part 6.1481188 magnetization Broyden mixing: rms(total) = 0.49906E-03 rms(broyden)= 0.49763E-03 rms(prec ) = 0.54802E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6961 8.5696 5.6192 3.1172 2.5342 2.1093 1.4586 1.4586 1.3612 0.9872 0.9872 1.0524 1.0524 1.0825 1.0825 0.8754 0.8754 0.4277 0.4277 0.8387 0.8387 0.5836 0.8357 0.8357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.86475155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21679530 PAW double counting = 18932.27458384 -18787.81240014 entropy T*S EENTRO = 0.03940439 eigenvalues EBANDS = -2133.06782932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50069257 eV energy without entropy = -383.54009696 energy(sigma->0) = -383.51382736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3373959E-04 (-0.1888020E-06) number of electron 184.0000007 magnetization augmentation part 6.1481266 magnetization Broyden mixing: rms(total) = 0.37675E-03 rms(broyden)= 0.37630E-03 rms(prec ) = 0.40859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6870 8.5859 5.7441 3.2683 2.5591 1.8585 1.8585 1.4526 1.4526 0.9949 0.9949 1.0772 1.0772 0.4277 0.4277 1.0898 1.0898 0.8723 0.8723 0.5836 0.8598 0.8598 0.8847 0.7983 0.7983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.86518361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21656480 PAW double counting = 18932.35030866 -18787.88813819 entropy T*S EENTRO = 0.03940579 eigenvalues EBANDS = -2133.06718868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50072631 eV energy without entropy = -383.54013210 energy(sigma->0) = -383.51386157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4332689E-04 (-0.2123027E-06) number of electron 184.0000007 magnetization augmentation part 6.1481625 magnetization Broyden mixing: rms(total) = 0.13452E-03 rms(broyden)= 0.13294E-03 rms(prec ) = 0.15327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7163 8.7054 6.1448 3.6313 2.5761 2.4254 1.6125 1.6125 1.0005 1.0005 1.1716 1.1716 1.0765 1.0765 1.1012 1.1012 0.4277 0.4277 0.8757 0.8757 0.5836 0.9274 0.9274 0.8559 0.7997 0.7997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.87362774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21652193 PAW double counting = 18932.44669783 -18787.98452699 entropy T*S EENTRO = 0.03940432 eigenvalues EBANDS = -2133.05874388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50076963 eV energy without entropy = -383.54017395 energy(sigma->0) = -383.51390441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2473446E-04 (-0.1201837E-06) number of electron 184.0000007 magnetization augmentation part 6.1481592 magnetization Broyden mixing: rms(total) = 0.19432E-03 rms(broyden)= 0.19408E-03 rms(prec ) = 0.21058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7034 8.7531 6.2608 3.8336 2.4897 2.4897 1.7038 1.7038 0.9867 0.9867 1.1969 1.1969 1.0657 1.0657 1.2152 1.0515 1.0515 0.4277 0.4277 0.8701 0.8701 0.5836 0.8020 0.8020 0.8549 0.7991 0.7991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.88181675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21660359 PAW double counting = 18932.56699953 -18788.10487121 entropy T*S EENTRO = 0.03940179 eigenvalues EBANDS = -2133.05061624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50079437 eV energy without entropy = -383.54019616 energy(sigma->0) = -383.51392830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8524454E-05 (-0.4085995E-07) number of electron 184.0000007 magnetization augmentation part 6.1481592 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.47179932 -Hartree energ DENC = -20551.88317220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21657202 PAW double counting = 18932.62185557 -18788.15969490 entropy T*S EENTRO = 0.03939962 eigenvalues EBANDS = -2133.04926793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50080289 eV energy without entropy = -383.54020251 energy(sigma->0) = -383.51393610 -------------------------------------------------------------------------------------------------------- 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 -57.5678 2 -57.3991 3 -57.9585 4 -57.6652 5 -57.5775 6 -58.0343 7 -93.0434 8 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-.195E+01 0.540E+01 -.432E+01 0.136E-03 -.376E-03 0.333E-03 ----------------------------------------------------------------------------------------------- 0.394E+02 -.588E+02 -.326E+02 -.142E-13 -.711E-13 0.355E-13 -.394E+02 0.587E+02 0.326E+02 -.314E-03 0.734E-02 -.168E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23089 10.56484 4.71031 0.000095 -0.003771 0.004568 7.78913 7.96154 3.97869 -0.008515 -0.013128 0.002378 3.88333 9.14029 3.22935 -0.002373 0.002623 -0.003804 19.57613 12.75279 7.47928 0.016518 -0.008668 0.000500 16.68357 11.59889 7.50347 0.007708 -0.016154 0.017852 18.07740 15.49417 7.47762 0.001600 0.000124 -0.003818 7.84814 9.82483 4.08407 0.026294 -0.007309 0.005139 4.83034 10.73396 3.49521 0.014726 0.002173 0.004686 10.59290 10.80922 5.22554 0.037159 0.006653 0.009893 13.26472 9.51676 5.23269 -0.015991 0.032563 -0.011777 11.02360 8.46657 7.09078 -0.012732 0.025028 0.003444 18.39311 11.47570 6.76155 -0.009189 0.043446 0.002922 19.50478 14.48470 6.80618 0.016523 0.029503 0.003705 19.30067 8.42364 6.70845 -0.050080 -0.027576 -0.084957 17.35285 6.39614 5.65193 0.039163 -0.154345 -0.101357 17.20009 7.31256 8.57871 -0.214881 -0.077694 -0.385373 8.22455 10.48376 2.61573 0.004128 -0.004659 -0.021728 9.04994 10.23024 5.14632 -0.059258 -0.013309 -0.015516 5.56618 11.25094 2.08126 -0.012806 0.000711 0.002117 3.77101 11.95666 3.90126 0.000033 0.005820 0.000584 18.31743 11.64189 5.11639 -0.003030 0.005766 0.018967 18.98468 9.98180 7.12515 0.020374 -0.022882 0.022504 19.38028 14.26893 5.14888 0.002713 -0.010921 0.000292 20.93316 15.31272 7.04154 -0.002600 0.012948 0.013362 11.63437 9.55107 5.84985 0.008354 -0.013033 0.001921 10.14909 9.22219 8.37207 -0.013694 -0.015179 -0.007668 13.91849 11.11305 5.32114 0.001391 0.029053 -0.010201 17.93988 7.37776 6.97628 0.040019 0.111773 0.267010 18.25365 7.68741 9.87741 0.282074 0.067013 0.186867 18.40276 5.13974 5.08985 -0.085521 0.088581 -0.003496 5.88256 9.99236 5.58739 0.000420 0.006316 -0.000953 6.46688 11.58161 5.07228 -0.002440 -0.000671 -0.002527 7.46095 10.88968 2.15413 -0.000804 -0.004123 0.002137 7.63450 7.50062 4.96545 -0.005939 -0.005075 0.011898 8.74041 7.58011 3.57756 0.001677 0.001149 -0.001968 6.98600 7.61956 3.30810 -0.002100 0.003149 -0.000597 3.08804 9.26498 2.47842 0.000476 0.000197 -0.000390 3.41700 8.78598 4.16228 -0.002053 0.003322 -0.002589 4.55541 8.34400 2.87538 -0.003930 -0.003745 -0.001663 5.00985 11.71304 1.43434 0.000503 0.001921 -0.001640 2.91879 11.70967 4.29087 -0.000533 -0.005267 0.001266 11.08443 11.20918 3.87829 0.005358 0.008624 -0.009791 10.55852 11.98636 6.14095 -0.003959 0.002432 0.005426 13.98788 8.47283 6.02308 0.006370 -0.020174 0.003879 13.33036 9.17068 3.78199 -0.006501 -0.019785 -0.014597 10.07962 7.48385 6.48634 -0.003707 -0.008435 -0.001505 12.20761 7.78134 7.67942 0.005393 -0.004921 0.000755 9.20069 9.55245 8.20750 0.004055 -0.006833 -0.006286 10.62834 9.83114 9.03123 0.006000 0.008816 0.006042 14.61275 11.41151 4.63917 -0.002032 -0.020656 -0.024695 14.09285 11.55783 6.21945 -0.038603 -0.006207 -0.002695 19.45175 12.78254 8.57549 0.002443 0.003308 -0.002629 20.59814 12.37801 7.29239 0.013083 0.008191 -0.000785 18.69073 12.48741 4.78825 -0.005977 -0.007598 0.002581 16.68387 11.40107 8.58583 0.018021 0.013981 0.003858 16.02810 10.85578 7.02537 0.006579 -0.010079 0.014905 16.24664 12.59585 7.33596 0.003962 -0.003407 0.006553 18.05394 16.50248 7.03620 0.002972 0.002603 0.001068 18.13826 15.60485 8.57189 0.004739 0.001939 -0.005287 17.11520 15.01149 7.24992 -0.006067 -0.002866 -0.000052 19.61655 15.01775 4.57911 0.003954 0.004324 -0.002062 20.94311 16.01375 7.71111 -0.001569 -0.009189 -0.010123 19.64541 8.32196 5.25576 0.005261 0.006317 0.025971 20.47554 8.01583 7.52905 0.016898 -0.001691 0.027146 16.09946 5.75570 6.14368 -0.004347 0.010770 0.012027 17.10759 7.25172 4.45785 -0.003157 0.015581 -0.004038 16.08222 8.29997 8.67078 0.028116 -0.019131 0.025652 16.68435 5.92236 8.75196 0.019814 0.018978 0.025348 18.45284 8.65991 10.10374 -0.031338 -0.033488 0.000913 19.06709 7.10660 10.07764 -0.071294 0.028468 -0.007268 19.14070 5.36252 4.42631 0.002906 -0.002140 -0.002949 18.68832 4.38498 5.70823 0.009144 -0.030057 0.010651 ----------------------------------------------------------------------------------- total drift: 0.020168 -0.038375 0.013876 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5008028939 eV energy without entropy= -383.5402025108 energy(sigma->0) = -383.51393610 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.267 1.906 10 0.679 0.984 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 0.981 0.237 1.897 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 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 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.963 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.238 0.014 3.215 30 0.963 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.153 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 0.160 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 690.486 User time (sec): 624.000 System time (sec): 66.486 Elapsed time (sec): 690.440 Maximum memory used (kb): 1306560. Average memory used (kb): N/A Minor page faults: 379537 Major page faults: 0 Voluntary context switches: 11835