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 02:24:00 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 1.65 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75 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 1.65 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 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 0.659- 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 0.373- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.369 0.560 0.259- 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) 0.207701690 0.528234740 0.314020490 0.259637880 0.398059180 0.265245470 0.129445530 0.457015750 0.215286940 0.652545840 0.637649110 0.498625540 0.556096510 0.579938050 0.500164370 0.602575880 0.774702940 0.498504160 0.261616870 0.491235990 0.272242180 0.161007670 0.536704710 0.233040170 0.353086370 0.540435780 0.348338840 0.442179640 0.475865380 0.348896800 0.367444700 0.423333860 0.472725650 0.613096490 0.573783290 0.450771520 0.650149230 0.724233030 0.453740130 0.643368300 0.421179070 0.447217640 0.578430020 0.319826740 0.376785970 0.573339950 0.365624720 0.571952400 0.274169390 0.524222860 0.174369810 0.301637790 0.511513150 0.343104480 0.185526020 0.562546440 0.138751430 0.125689560 0.597848040 0.260057920 0.610602510 0.582092450 0.341124710 0.632810710 0.499073260 0.475003790 0.645988920 0.713453430 0.343278170 0.697787200 0.765632890 0.469439870 0.387802870 0.477541080 0.389987820 0.338302030 0.461122210 0.558135940 0.463990070 0.555699660 0.354793870 0.597995770 0.368884560 0.465054210 0.608473970 0.384377900 0.658503220 0.613429720 0.256990630 0.339335810 0.196078540 0.499621540 0.372508110 0.215550270 0.579080520 0.338162980 0.248691390 0.544476960 0.143625320 0.254479640 0.375038350 0.331054590 0.291350650 0.379020690 0.238482900 0.232862600 0.380978710 0.220523000 0.102932690 0.463238950 0.165228250 0.113901560 0.439297190 0.277474850 0.151844360 0.417200410 0.191686100 0.166994310 0.585656040 0.095601660 0.097289500 0.585486440 0.286049240 0.369485470 0.560464550 0.258500680 0.351947090 0.599338020 0.409417300 0.466263540 0.423622630 0.401552440 0.444341160 0.458531330 0.252097760 0.335979580 0.374186180 0.432419460 0.406916380 0.389072550 0.511964700 0.306689280 0.477616970 0.547155900 0.354286200 0.491551920 0.602084650 0.487096160 0.570568680 0.309204600 0.469775830 0.577886850 0.414743690 0.648390230 0.639126370 0.571702660 0.686611840 0.618882940 0.486163810 0.623025570 0.624364670 0.319228840 0.556137440 0.570041950 0.572347130 0.534211050 0.542791200 0.468319020 0.541550530 0.629799550 0.489057100 0.601804810 0.825123400 0.469092520 0.604615890 0.780238550 0.571447980 0.570509760 0.750564060 0.483328720 0.653885160 0.750879840 0.305296570 0.698106710 0.800688890 0.514087580 0.654849180 0.416093360 0.350396640 0.682514180 0.400787400 0.501927820 0.536649260 0.287773670 0.409594540 0.570259770 0.362584220 0.297200450 0.536080850 0.415000300 0.578038160 0.556142950 0.296136030 0.583461200 0.615093240 0.432978030 0.673588470 0.635556000 0.355332910 0.671826610 0.638038810 0.268123230 0.295091940 0.622959340 0.219235990 0.380572890 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) 0.20770169 0.52823474 0.31402049 0.25963788 0.39805918 0.26524547 0.12944553 0.45701575 0.21528694 0.65254584 0.63764911 0.49862554 0.55609651 0.57993805 0.50016437 0.60257588 0.77470294 0.49850416 0.26161687 0.49123599 0.27224218 0.16100767 0.53670471 0.23304017 0.35308637 0.54043578 0.34833884 0.44217964 0.47586538 0.34889680 0.36744470 0.42333386 0.47272565 0.61309649 0.57378329 0.45077152 0.65014923 0.72423303 0.45374013 0.64336830 0.42117907 0.44721764 0.57843002 0.31982674 0.37678597 0.57333995 0.36562472 0.57195240 0.27416939 0.52422286 0.17436981 0.30163779 0.51151315 0.34310448 0.18552602 0.56254644 0.13875143 0.12568956 0.59784804 0.26005792 0.61060251 0.58209245 0.34112471 0.63281071 0.49907326 0.47500379 0.64598892 0.71345343 0.34327817 0.69778720 0.76563289 0.46943987 0.38780287 0.47754108 0.38998782 0.33830203 0.46112221 0.55813594 0.46399007 0.55569966 0.35479387 0.59799577 0.36888456 0.46505421 0.60847397 0.38437790 0.65850322 0.61342972 0.25699063 0.33933581 0.19607854 0.49962154 0.37250811 0.21555027 0.57908052 0.33816298 0.24869139 0.54447696 0.14362532 0.25447964 0.37503835 0.33105459 0.29135065 0.37902069 0.23848290 0.23286260 0.38097871 0.22052300 0.10293269 0.46323895 0.16522825 0.11390156 0.43929719 0.27747485 0.15184436 0.41720041 0.19168610 0.16699431 0.58565604 0.09560166 0.09728950 0.58548644 0.28604924 0.36948547 0.56046455 0.25850068 0.35194709 0.59933802 0.40941730 0.46626354 0.42362263 0.40155244 0.44434116 0.45853133 0.25209776 0.33597958 0.37418618 0.43241946 0.40691638 0.38907255 0.51196470 0.30668928 0.47761697 0.54715590 0.35428620 0.49155192 0.60208465 0.48709616 0.57056868 0.30920460 0.46977583 0.57788685 0.41474369 0.64839023 0.63912637 0.57170266 0.68661184 0.61888294 0.48616381 0.62302557 0.62436467 0.31922884 0.55613744 0.57004195 0.57234713 0.53421105 0.54279120 0.46831902 0.54155053 0.62979955 0.48905710 0.60180481 0.82512340 0.46909252 0.60461589 0.78023855 0.57144798 0.57050976 0.75056406 0.48332872 0.65388516 0.75087984 0.30529657 0.69810671 0.80068889 0.51408758 0.65484918 0.41609336 0.35039664 0.68251418 0.40078740 0.50192782 0.53664926 0.28777367 0.40959454 0.57025977 0.36258422 0.29720045 0.53608085 0.41500030 0.57803816 0.55614295 0.29613603 0.58346120 0.61509324 0.43297803 0.67358847 0.63555600 0.35533291 0.67182661 0.63803881 0.26812323 0.29509194 0.62295934 0.21923599 0.38057289 position of ions in cartesian coordinates (Angst): 6.23105070 10.56469480 4.71030735 7.78913640 7.96118360 3.97868205 3.88336590 9.14031500 3.22930410 19.57637520 12.75298220 7.47938310 16.68289530 11.59876100 7.50246555 18.07727640 15.49405880 7.47756240 7.84850610 9.82471980 4.08363270 4.83023010 10.73409420 3.49560255 10.59259110 10.80871560 5.22508260 13.26538920 9.51730760 5.23345200 11.02334100 8.46667720 7.09088475 18.39289470 11.47566580 6.76157280 19.50447690 14.48466060 6.80610195 19.30104900 8.42358140 6.70826460 17.35290060 6.39653480 5.65178955 17.20019850 7.31249440 8.57928600 8.22508170 10.48445720 2.61554715 9.04913370 10.23026300 5.14656720 5.56578060 11.25092880 2.08127145 3.77068680 11.95696080 3.90086880 18.31807530 11.64184900 5.11687065 18.98432130 9.98146520 7.12505685 19.37966760 14.26906860 5.14917255 20.93361600 15.31265780 7.04159805 11.63408610 9.55082160 5.84981730 10.14906090 9.22244420 8.37203910 13.91970210 11.11399320 5.32190805 17.93987310 7.37769120 6.97581315 18.25421910 7.68755800 9.87754830 18.40289160 5.13981260 5.09003715 5.88235620 9.99243080 5.58762165 6.46650810 11.58161040 5.07244470 7.46074170 10.88953920 2.15437980 7.63438920 7.50076700 4.96581885 8.74051950 7.58041380 3.57724350 6.98587800 7.61957420 3.30784500 3.08798070 9.26477900 2.47842375 3.41704680 8.78594380 4.16212275 4.55533080 8.34400820 2.87529150 5.00982930 11.71312080 1.43402490 2.91868500 11.70972880 4.29073860 11.08456410 11.20929100 3.87751020 10.55841270 11.98676040 6.14125950 13.98790620 8.47245260 6.02328660 13.33023480 9.17062660 3.78146640 10.07938740 7.48372360 6.48629190 12.20749140 7.78145100 7.67947050 9.20067840 9.55233940 8.20733850 10.62858600 9.83103840 9.03126975 14.61288480 11.41137360 4.63806900 14.09327490 11.55773700 6.22115535 19.45170690 12.78252740 8.57553990 20.59835520 12.37765880 7.29245715 18.69076710 12.48729340 4.78843260 16.68412320 11.40083900 8.58520695 16.02633150 10.85582400 7.02478530 16.24651590 12.59599100 7.33585650 18.05414430 16.50246800 7.03638780 18.13847670 15.60477100 8.57171970 17.11529280 15.01128120 7.24993080 19.61655480 15.01759680 4.57944855 20.94320130 16.01377780 7.71131370 19.64547540 8.32186720 5.25594960 20.47542540 8.01574800 7.52891730 16.09947780 5.75547340 6.14391810 17.10779310 7.25168440 4.45800675 16.08242550 8.30000600 8.67057240 16.68428850 5.92272060 8.75191800 18.45279720 8.65956060 10.10382705 19.06668000 7.10665820 10.07739915 19.14116430 5.36246460 4.42637910 18.68878020 4.38471980 5.70859335 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 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) : 0.1448841E+04 (-0.4419527E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -19712.05301634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84998604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00113432 eigenvalues EBANDS = -1102.66733760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.84101804 eV energy without entropy = 1448.83988372 energy(sigma->0) = 1448.84063993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224075E+04 (-0.1148310E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -19712.05301634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84998604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03260218 eigenvalues EBANDS = -2326.77409738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.76572611 eV energy without entropy = 224.73312394 energy(sigma->0) = 224.75485872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872004E+03 (-0.5835131E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -19712.05301634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84998604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02454660 eigenvalues EBANDS = -2913.96639767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.43462975 eV energy without entropy = -362.45917635 energy(sigma->0) = -362.44281195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7094848E+02 (-0.7071438E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -19712.05301634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84998604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03918252 eigenvalues EBANDS = -2984.92951838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.38311454 eV energy without entropy = -433.42229706 energy(sigma->0) = -433.39617538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591141E+01 (-0.1588436E+01) number of electron 183.9999999 magnetization augmentation part 8.2852298 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -19712.05301634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84998604 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03939570 eigenvalues EBANDS = -2986.52087255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97425553 eV energy without entropy = -435.01365123 energy(sigma->0) = -434.98738743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4592298E+02 (-0.1479306E+02) number of electron 184.0000003 magnetization augmentation part 6.3925018 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= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20140.60876013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.14652181 PAW double counting = 10123.58005905 -9978.08844937 entropy T*S EENTRO = 0.04819005 eigenvalues EBANDS = -2532.23084412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05127768 eV energy without entropy = -389.09946772 energy(sigma->0) = -389.06734103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3445288E+01 (-0.1381460E+01) number of electron 184.0000002 magnetization augmentation part 6.0993340 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20283.67344474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35749612 PAW double counting = 15020.37123485 -14875.60207411 entropy T*S EENTRO = 0.02664801 eigenvalues EBANDS = -2393.18785512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60598997 eV energy without entropy = -385.63263798 energy(sigma->0) = -385.61487264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1467243E+01 (-0.2231588E+00) number of electron 184.0000002 magnetization augmentation part 6.1959084 magnetization Broyden mixing: rms(total) = 0.43500E+00 rms(broyden)= 0.43493E+00 rms(prec ) = 0.45441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.2709 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20356.59575213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31567239 PAW double counting = 17233.37643202 -17088.81548606 entropy T*S EENTRO = 0.03526490 eigenvalues EBANDS = -2322.55688318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13874704 eV energy without entropy = -384.17401194 energy(sigma->0) = -384.15050200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5425359E+00 (-0.1690148E+00) number of electron 184.0000001 magnetization augmentation part 6.1686093 magnetization Broyden mixing: rms(total) = 0.13251E+00 rms(broyden)= 0.13236E+00 rms(prec ) = 0.15065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 2.2882 1.0979 0.9338 0.9338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20439.37433242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.51029945 PAW double counting = 18925.91424827 -18781.66222156 entropy T*S EENTRO = 0.01882278 eigenvalues EBANDS = -2243.10503267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59621114 eV energy without entropy = -383.61503391 energy(sigma->0) = -383.60248540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7886403E-01 (-0.1757358E-01) number of electron 184.0000001 magnetization augmentation part 6.1597780 magnetization Broyden mixing: rms(total) = 0.90957E-01 rms(broyden)= 0.90895E-01 rms(prec ) = 0.10755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 2.2917 1.1700 0.9835 0.9472 0.9472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20456.24748204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94770280 PAW double counting = 18988.51176598 -18844.22986164 entropy T*S EENTRO = 0.03392000 eigenvalues EBANDS = -2226.63539723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51734710 eV energy without entropy = -383.55126710 energy(sigma->0) = -383.52865377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3369323E-01 (-0.9447023E-02) number of electron 184.0000002 magnetization augmentation part 6.1564749 magnetization Broyden mixing: rms(total) = 0.63616E-01 rms(broyden)= 0.63542E-01 rms(prec ) = 0.79936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2477 2.1357 1.6898 1.0765 1.0765 0.7539 0.7539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20469.80830465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21985887 PAW double counting = 19006.26997890 -18861.94537125 entropy T*S EENTRO = 0.04052926 eigenvalues EBANDS = -2213.36235002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48365388 eV energy without entropy = -383.52418314 energy(sigma->0) = -383.49716363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1409878E-01 (-0.6613607E-02) number of electron 184.0000001 magnetization augmentation part 6.1569267 magnetization Broyden mixing: rms(total) = 0.61401E-01 rms(broyden)= 0.61290E-01 rms(prec ) = 0.74336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 2.1243 1.8355 1.0398 1.0398 0.8846 0.8846 0.4294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20485.62700307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47212228 PAW double counting = 18982.93205754 -18838.55334807 entropy T*S EENTRO = 0.03988202 eigenvalues EBANDS = -2197.83527081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46955509 eV energy without entropy = -383.50943711 energy(sigma->0) = -383.48284910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1341291E-01 (-0.3300498E-02) number of electron 184.0000001 magnetization augmentation part 6.1528409 magnetization Broyden mixing: rms(total) = 0.52153E-01 rms(broyden)= 0.52076E-01 rms(prec ) = 0.64365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1856 2.1407 2.1407 1.1464 1.1464 0.8310 0.8310 0.6242 0.6242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20493.67684959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63008951 PAW double counting = 18988.48949246 -18844.10003527 entropy T*S EENTRO = 0.04151362 eigenvalues EBANDS = -2189.94235793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45614218 eV energy without entropy = -383.49765580 energy(sigma->0) = -383.46998006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2118197E-02 (-0.9913331E-02) number of electron 184.0000002 magnetization augmentation part 6.1519934 magnetization Broyden mixing: rms(total) = 0.52854E-01 rms(broyden)= 0.52623E-01 rms(prec ) = 0.61570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 2.6070 2.6070 0.9686 0.9686 1.0875 1.0875 0.8745 0.4729 0.4729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20506.31029397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81325988 PAW double counting = 18973.22799510 -18828.80895371 entropy T*S EENTRO = 0.04037637 eigenvalues EBANDS = -2177.51841267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45402398 eV energy without entropy = -383.49440035 energy(sigma->0) = -383.46748277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4471156E-02 (-0.1529919E-02) number of electron 184.0000002 magnetization augmentation part 6.1504797 magnetization Broyden mixing: rms(total) = 0.38866E-01 rms(broyden)= 0.38826E-01 rms(prec ) = 0.45629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2508 3.2057 2.5081 1.1002 1.1002 1.0864 0.9669 0.9669 0.5380 0.5178 0.5178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20520.51271972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00904268 PAW double counting = 18950.16407388 -18805.71651235 entropy T*S EENTRO = 0.04020050 eigenvalues EBANDS = -2163.53564284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44955283 eV energy without entropy = -383.48975333 energy(sigma->0) = -383.46295300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2355073E-02 (-0.1679488E-02) number of electron 184.0000001 magnetization augmentation part 6.1495369 magnetization Broyden mixing: rms(total) = 0.24047E-01 rms(broyden)= 0.23955E-01 rms(prec ) = 0.28949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 3.4059 2.5063 1.1069 1.1069 0.9418 0.9418 0.9668 0.8039 0.5600 0.5600 0.4538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20529.31286897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12209533 PAW double counting = 18941.16446927 -18796.70830943 entropy T*S EENTRO = 0.04035602 eigenvalues EBANDS = -2154.85965515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45190790 eV energy without entropy = -383.49226393 energy(sigma->0) = -383.46535991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6329443E-02 (-0.7452881E-03) number of electron 184.0000002 magnetization augmentation part 6.1484306 magnetization Broyden mixing: rms(total) = 0.26316E-01 rms(broyden)= 0.26236E-01 rms(prec ) = 0.30933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 3.6273 2.4408 1.0782 1.0782 1.2322 1.2322 1.1575 0.8425 0.8425 0.5190 0.5190 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20533.68154472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15012276 PAW double counting = 18930.32480131 -18785.86545041 entropy T*S EENTRO = 0.03969026 eigenvalues EBANDS = -2150.52786158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45823735 eV energy without entropy = -383.49792761 energy(sigma->0) = -383.47146743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1215230E-01 (-0.1139079E-02) number of electron 184.0000001 magnetization augmentation part 6.1479903 magnetization Broyden mixing: rms(total) = 0.26971E-01 rms(broyden)= 0.26846E-01 rms(prec ) = 0.30230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 4.0349 2.5236 1.9821 1.0433 1.0433 1.2308 1.0494 1.0494 0.6742 0.6742 0.5272 0.5272 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20540.63044850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19712192 PAW double counting = 18929.30106272 -18784.84273753 entropy T*S EENTRO = 0.03983474 eigenvalues EBANDS = -2143.63722803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47038965 eV energy without entropy = -383.51022439 energy(sigma->0) = -383.48366789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6602937E-02 (-0.3369123E-03) number of electron 184.0000001 magnetization augmentation part 6.1485420 magnetization Broyden mixing: rms(total) = 0.11050E-01 rms(broyden)= 0.11013E-01 rms(prec ) = 0.12664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 4.3943 2.5971 1.8540 1.6170 1.0047 1.0047 1.0839 1.0839 0.7225 0.7225 0.7137 0.5177 0.5177 0.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20545.19322153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20979579 PAW double counting = 18919.96177481 -18775.50080246 entropy T*S EENTRO = 0.03950118 eigenvalues EBANDS = -2139.09604540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47699259 eV energy without entropy = -383.51649376 energy(sigma->0) = -383.49015964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5595690E-02 (-0.1120030E-03) number of electron 184.0000001 magnetization augmentation part 6.1485941 magnetization Broyden mixing: rms(total) = 0.75052E-02 rms(broyden)= 0.74996E-02 rms(prec ) = 0.87269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 5.5893 2.7584 2.3644 1.4060 1.0628 1.0628 1.1240 1.1240 0.7791 0.7791 0.7236 0.7236 0.5227 0.5227 0.4159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20547.34860891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21507448 PAW double counting = 18918.64827670 -18774.18594180 entropy T*S EENTRO = 0.03951440 eigenvalues EBANDS = -2136.95290817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48258828 eV energy without entropy = -383.52210268 energy(sigma->0) = -383.49575974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5345006E-02 (-0.3440788E-04) number of electron 184.0000001 magnetization augmentation part 6.1480944 magnetization Broyden mixing: rms(total) = 0.46235E-02 rms(broyden)= 0.46134E-02 rms(prec ) = 0.53603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 6.1064 2.8774 2.4650 1.3225 1.0229 1.0229 1.1171 1.1171 0.9684 0.9684 0.7473 0.7196 0.7196 0.5230 0.5230 0.4162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20549.53568242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22187279 PAW double counting = 18921.06598642 -18776.60327643 entropy T*S EENTRO = 0.03937523 eigenvalues EBANDS = -2134.77821389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48793328 eV energy without entropy = -383.52730851 energy(sigma->0) = -383.50105836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3584972E-02 (-0.1688084E-04) number of electron 184.0000001 magnetization augmentation part 6.1482402 magnetization Broyden mixing: rms(total) = 0.23153E-02 rms(broyden)= 0.23092E-02 rms(prec ) = 0.29519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4807 6.6478 3.1734 2.4081 1.8476 1.0474 1.0474 1.2914 1.1760 0.9899 0.9899 0.9490 0.7457 0.6987 0.6987 0.5227 0.5227 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20550.23811500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21972967 PAW double counting = 18924.28113099 -18779.81802840 entropy T*S EENTRO = 0.03928994 eigenvalues EBANDS = -2134.07753047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49151825 eV energy without entropy = -383.53080819 energy(sigma->0) = -383.50461490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4993526E-02 (-0.3436049E-04) number of electron 184.0000001 magnetization augmentation part 6.1483229 magnetization Broyden mixing: rms(total) = 0.31906E-02 rms(broyden)= 0.31804E-02 rms(prec ) = 0.35666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 7.2871 3.3380 2.2592 2.2592 1.0296 1.0296 1.2069 1.2069 1.0624 1.0624 0.8655 0.8655 0.8593 0.7107 0.7107 0.5225 0.5225 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20550.81525996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21091549 PAW double counting = 18928.74570943 -18784.28179227 entropy T*S EENTRO = 0.03920602 eigenvalues EBANDS = -2133.49729552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49651178 eV energy without entropy = -383.53571780 energy(sigma->0) = -383.50958045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1326640E-02 (-0.4174637E-05) number of electron 184.0000001 magnetization augmentation part 6.1481553 magnetization Broyden mixing: rms(total) = 0.17885E-02 rms(broyden)= 0.17869E-02 rms(prec ) = 0.20186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 7.4517 3.5225 2.4141 2.4141 1.3102 1.3102 1.2251 1.2251 1.0494 1.0494 1.0063 0.9054 0.9054 0.7064 0.7064 0.5226 0.5226 0.6884 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.05080865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21013564 PAW double counting = 18928.95517454 -18784.49124545 entropy T*S EENTRO = 0.03918672 eigenvalues EBANDS = -2133.26228624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49783842 eV energy without entropy = -383.53702514 energy(sigma->0) = -383.51090066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1464843E-02 (-0.8121183E-05) number of electron 184.0000001 magnetization augmentation part 6.1480420 magnetization Broyden mixing: rms(total) = 0.11251E-02 rms(broyden)= 0.11240E-02 rms(prec ) = 0.13003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5970 7.7591 4.3438 2.4678 2.4678 1.8017 1.0368 1.0368 1.1992 1.1992 1.1891 1.1891 0.9220 0.9220 0.5226 0.5226 0.7064 0.7064 0.8186 0.7135 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.11855788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20667111 PAW double counting = 18928.23333174 -18783.76941193 entropy T*S EENTRO = 0.03917150 eigenvalues EBANDS = -2133.19251284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49930326 eV energy without entropy = -383.53847477 energy(sigma->0) = -383.51236043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6377545E-03 (-0.2523024E-05) number of electron 184.0000001 magnetization augmentation part 6.1480100 magnetization Broyden mixing: rms(total) = 0.67030E-03 rms(broyden)= 0.66825E-03 rms(prec ) = 0.75311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6317 8.2257 4.6272 2.6203 2.6203 1.4844 1.4844 1.2017 1.2017 1.0630 1.0630 1.1771 0.9973 0.9973 0.9649 0.9649 0.5226 0.5226 0.7052 0.7052 0.7003 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.18563404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20550740 PAW double counting = 18928.28948255 -18783.82588859 entropy T*S EENTRO = 0.03917894 eigenvalues EBANDS = -2133.12459230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49994102 eV energy without entropy = -383.53911996 energy(sigma->0) = -383.51300066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2420656E-03 (-0.8557618E-06) number of electron 184.0000001 magnetization augmentation part 6.1480381 magnetization Broyden mixing: rms(total) = 0.47601E-03 rms(broyden)= 0.47349E-03 rms(prec ) = 0.55002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6300 8.2409 5.0615 2.5821 2.5821 1.6456 1.6456 1.2197 1.2197 1.0602 1.0602 1.1072 1.0428 1.0428 0.9634 0.9634 0.5226 0.5226 0.7052 0.7052 0.8492 0.7009 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.23036140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20541289 PAW double counting = 18928.05146810 -18783.58779823 entropy T*S EENTRO = 0.03918284 eigenvalues EBANDS = -2133.08009229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50018308 eV energy without entropy = -383.53936592 energy(sigma->0) = -383.51324403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1022707E-03 (-0.3855568E-06) number of electron 184.0000001 magnetization augmentation part 6.1480429 magnetization Broyden mixing: rms(total) = 0.32097E-03 rms(broyden)= 0.32083E-03 rms(prec ) = 0.38006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6354 8.3572 5.0609 2.6387 2.6387 1.6762 1.6762 1.3244 1.3244 1.0521 1.0521 1.1874 1.1874 1.1427 0.5226 0.5226 0.9440 0.9440 0.7049 0.7049 0.9146 0.9146 0.7077 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.23588061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20530369 PAW double counting = 18928.21943133 -18783.75585353 entropy T*S EENTRO = 0.03917845 eigenvalues EBANDS = -2133.07446970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50028535 eV energy without entropy = -383.53946380 energy(sigma->0) = -383.51334484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1067766E-03 (-0.2693749E-06) number of electron 184.0000001 magnetization augmentation part 6.1480526 magnetization Broyden mixing: rms(total) = 0.17852E-03 rms(broyden)= 0.17747E-03 rms(prec ) = 0.22418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6997 8.6313 5.7792 3.2515 2.4902 1.8021 1.7074 1.7074 1.2799 1.2799 1.0572 1.0572 1.1633 1.1633 1.1646 0.9653 0.9653 0.5226 0.5226 0.7051 0.7051 0.8775 0.8775 0.7017 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.24465929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20515201 PAW double counting = 18927.84698594 -18783.38338442 entropy T*S EENTRO = 0.03917158 eigenvalues EBANDS = -2133.06566297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50039213 eV energy without entropy = -383.53956371 energy(sigma->0) = -383.51344932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9658416E-04 (-0.4211650E-06) number of electron 184.0000001 magnetization augmentation part 6.1480455 magnetization Broyden mixing: rms(total) = 0.21319E-03 rms(broyden)= 0.21282E-03 rms(prec ) = 0.23425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6843 8.6865 5.8287 3.3597 2.4309 2.1683 2.1683 1.2086 1.2086 1.0436 1.0436 1.2237 1.2237 1.1893 1.1893 0.5226 0.5226 0.9599 0.9599 0.9095 0.9095 0.7053 0.7053 0.4160 0.8194 0.7051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.25914072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20534770 PAW double counting = 18927.72806202 -18783.26449558 entropy T*S EENTRO = 0.03916640 eigenvalues EBANDS = -2133.05143356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50048871 eV energy without entropy = -383.53965511 energy(sigma->0) = -383.51354418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1653153E-04 (-0.1105901E-06) number of electron 184.0000001 magnetization augmentation part 6.1480459 magnetization Broyden mixing: rms(total) = 0.11655E-03 rms(broyden)= 0.11610E-03 rms(prec ) = 0.13214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7114 8.6966 6.0507 3.4365 2.3660 2.3660 2.1133 1.5157 1.5157 1.2919 1.2919 1.0540 1.0540 1.2110 1.2110 0.5226 0.5226 0.4160 0.7051 0.7051 0.9538 0.9538 1.0552 1.0552 0.8646 0.8646 0.7029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.26773041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20549944 PAW double counting = 18927.84284964 -18783.37927232 entropy T*S EENTRO = 0.03916675 eigenvalues EBANDS = -2133.04302338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50050525 eV energy without entropy = -383.53967199 energy(sigma->0) = -383.51356083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2143142E-04 (-0.2142118E-06) number of electron 184.0000001 magnetization augmentation part 6.1480565 magnetization Broyden mixing: rms(total) = 0.27518E-03 rms(broyden)= 0.27504E-03 rms(prec ) = 0.28762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7050 8.7035 6.2407 3.6452 2.5684 2.5684 2.0357 2.0357 1.1931 1.1931 1.2109 1.2109 1.0430 1.0430 1.0754 1.0493 1.0493 0.9343 0.9343 0.9331 0.9331 0.5226 0.5226 0.7051 0.7051 0.4160 0.8586 0.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.27113074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20550521 PAW double counting = 18927.92256649 -18783.45897274 entropy T*S EENTRO = 0.03916504 eigenvalues EBANDS = -2133.03966495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50052668 eV energy without entropy = -383.53969172 energy(sigma->0) = -383.51358169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8069970E-05 (-0.5749693E-07) number of electron 184.0000001 magnetization augmentation part 6.1480565 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.86029943 -Hartree energ DENC = -20551.27238941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20547666 PAW double counting = 18927.86201704 -18783.39843755 entropy T*S EENTRO = 0.03916410 eigenvalues EBANDS = -2133.03837062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50053475 eV energy without entropy = -383.53969885 energy(sigma->0) = -383.51358945 -------------------------------------------------------------------------------------------------------- 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 -57.5671 2 -57.3999 3 -57.9568 4 -57.6664 5 -57.5793 6 -58.0352 7 -93.0434 8 -93.5090 9 -93.0077 10 -92.7422 11 -92.7275 12 -93.1975 13 -93.5892 14 -93.1609 15 -92.7948 16 -92.8964 17 -79.3462 18 -79.6806 19 -80.4168 20 -80.2341 21 -79.5293 22 -79.8450 23 -80.5147 24 -80.2998 25 -71.9185 26 -72.1686 27 -72.1871 28 -71.9469 29 -72.4420 30 -72.2398 31 -41.6820 32 -41.5884 33 -43.3911 34 -41.1971 35 -41.1528 36 -41.2572 37 -41.7547 38 -41.7901 39 -41.7235 40 -44.7388 41 -44.6790 42 -39.7091 43 -39.6830 44 -39.6667 45 -39.7141 46 -39.6798 47 -39.7653 48 -42.8709 49 -42.8920 50 -42.8571 51 -42.9140 52 -41.7883 53 -41.6987 54 -43.5621 55 -41.3977 56 -41.3304 57 -41.4832 58 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charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.001 -0.006 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009 -0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003 0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.247 -3.070 0.101 0.202 -0.038 0.015 0.031 -0.006 -3.070 1.328 -0.077 -0.159 0.037 -0.008 -0.017 0.004 0.101 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.037 -0.005 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 -0.017 -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 5021.66634 3841.17037 5331.01072 626.22131 -454.15029 1363.00268 Hartree 7008.03262 5974.00943 7569.23685 527.07647 -380.77133 1313.77079 E(xc) -723.83225 -724.09408 -723.90911 0.27537 -0.29511 -0.08276 Local -14021.34687-11804.61192-14867.08577 -1145.24994 813.07929 -2678.62082 n-local -65.35628 -63.02624 -64.48789 -0.01475 -0.33284 -1.27727 augment 10.96795 10.21533 10.06014 -0.35767 1.47703 -0.03999 Kinetic 2746.23303 2742.56844 2721.26806 -7.60120 20.99822 3.78788 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8726999 -11.0059212 -11.1442512 0.3495802 0.0049734 0.5405250 in kB -1.9355548 -1.9592708 -1.9838963 0.0622322 0.0008854 0.0962241 external PRESSURE = -1.9595740 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.963E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.117E+01 0.136E+01 0.329E+01 0.605E-05 -.453E-04 0.114E-03 0.552E+02 0.183E+03 0.275E+02 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0.544E-05 -.283E+02 -.578E+02 -.551E+02 0.296E+02 0.647E+02 0.568E+02 -.134E+01 -.687E+01 -.168E+01 -.721E-05 -.220E-04 0.226E-04 -.756E+02 0.570E+02 -.449E+02 0.812E+02 -.611E+02 0.464E+02 -.567E+01 0.412E+01 -.149E+01 -.557E-05 -.266E-05 -.774E-05 -.701E+02 0.115E+02 0.648E+02 0.753E+02 -.100E+02 -.695E+02 -.514E+01 -.154E+01 0.477E+01 0.319E-04 0.508E-04 -.580E-05 -.350E+02 0.832E+02 -.331E+02 0.369E+02 -.886E+02 0.374E+02 -.194E+01 0.539E+01 -.432E+01 0.661E-05 0.158E-04 0.514E-04 ----------------------------------------------------------------------------------------------- 0.394E+02 -.586E+02 -.326E+02 -.277E-12 -.853E-13 0.455E-12 -.394E+02 0.586E+02 0.326E+02 -.879E-03 -.383E-02 0.919E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23105 10.56469 4.71031 -0.004387 -0.002454 0.007696 7.78914 7.96118 3.97868 -0.011956 -0.005738 -0.000008 3.88337 9.14031 3.22930 -0.003790 0.004260 -0.003779 19.57638 12.75298 7.47938 0.011664 -0.019613 -0.000350 16.68290 11.59876 7.50247 0.006602 -0.026792 0.033411 18.07728 15.49406 7.47756 0.007073 0.003138 -0.002618 7.84851 9.82472 4.08363 0.011717 -0.007951 0.006099 4.83023 10.73409 3.49560 0.015042 0.003030 -0.005141 10.59259 10.80872 5.22508 0.035318 0.024308 0.017487 13.26539 9.51731 5.23345 -0.024041 0.035734 -0.034103 11.02334 8.46668 7.09088 -0.010829 0.018670 0.000971 18.39289 11.47567 6.76157 -0.003682 0.039602 0.010128 19.50448 14.48466 6.80610 0.034563 0.037266 0.013785 19.30105 8.42358 6.70826 -0.064325 -0.029411 -0.081431 17.35290 6.39653 5.65179 0.035858 -0.171966 -0.095071 17.20020 7.31249 8.57929 -0.209063 -0.069315 -0.407091 8.22508 10.48446 2.61555 0.000655 -0.008064 -0.017563 9.04913 10.23026 5.14657 -0.041855 -0.010399 -0.012712 5.56578 11.25093 2.08127 -0.010787 0.000273 0.003518 3.77069 11.95696 3.90087 0.002491 0.003659 0.001917 18.31808 11.64185 5.11687 -0.006784 -0.000159 0.007286 18.98432 9.98147 7.12506 0.020067 -0.015169 0.024066 19.37967 14.26907 5.14917 0.002736 -0.015130 -0.005149 20.93362 15.31266 7.04160 -0.016494 0.011712 0.015511 11.63409 9.55082 5.84982 0.020118 -0.008702 -0.004062 10.14906 9.22244 8.37204 -0.010651 -0.019361 -0.007494 13.91970 11.11399 5.32191 -0.012233 0.006769 -0.010406 17.93987 7.37769 6.97581 0.042356 0.119205 0.290039 18.25422 7.68756 9.87755 0.248267 0.059672 0.170619 18.40289 5.13981 5.09004 -0.072339 0.079013 -0.002457 5.88236 9.99243 5.58762 0.003973 0.007168 -0.006193 6.46651 11.58161 5.07244 -0.000215 -0.002879 -0.003981 7.46074 10.88954 2.15438 -0.000304 -0.003061 0.000159 7.63439 7.50077 4.96582 -0.004136 -0.004317 0.005766 8.74052 7.58041 3.57724 0.001717 -0.002928 -0.000470 6.98588 7.61957 3.30785 0.001398 0.002648 0.003127 3.08798 9.26478 2.47842 0.000980 0.001564 -0.000350 3.41705 8.78594 4.16212 -0.003252 0.001778 0.000010 4.55533 8.34401 2.87529 -0.002092 -0.004076 -0.001631 5.00983 11.71312 1.43402 0.000646 0.000397 0.001510 2.91869 11.70973 4.29074 -0.002253 -0.004983 0.002356 11.08456 11.20929 3.87751 0.000601 0.004155 -0.000805 10.55841 11.98676 6.14126 -0.003989 -0.012460 -0.007234 13.98791 8.47245 6.02329 0.006513 -0.017170 0.004532 13.33023 9.17063 3.78147 -0.004913 -0.012494 0.007026 10.07939 7.48372 6.48629 -0.002077 -0.006131 0.000497 12.20749 7.78145 7.67947 0.004363 -0.004522 0.000476 9.20068 9.55234 8.20734 0.000292 -0.003410 -0.004664 10.62859 9.83104 9.03127 0.004084 0.010674 0.006893 14.61288 11.41137 4.63807 -0.004898 -0.015598 -0.005818 14.09327 11.55774 6.22116 -0.030401 -0.004486 -0.021903 19.45171 12.78253 8.57554 0.003812 0.004374 -0.001640 20.59836 12.37766 7.29246 0.008003 0.011073 0.000027 18.69077 12.48729 4.78843 -0.002451 -0.000820 0.000061 16.68412 11.40084 8.58521 0.015117 0.015418 -0.006914 16.02633 10.85582 7.02479 0.017315 -0.002136 0.018773 16.24652 12.59599 7.33586 0.002262 -0.000862 0.004897 18.05414 16.50247 7.03639 0.001431 0.002135 -0.000306 18.13848 15.60477 8.57172 0.003841 0.001364 -0.002254 17.11529 15.01128 7.24993 -0.010709 -0.003341 -0.000924 19.61655 15.01760 4.57945 0.005050 0.008257 -0.005786 20.94320 16.01378 7.71131 -0.001799 -0.014800 -0.015609 19.64548 8.32187 5.25595 0.008019 0.006233 0.019338 20.47543 8.01575 7.52892 0.021776 -0.003060 0.030268 16.09948 5.75547 6.14392 0.000172 0.014398 0.008866 17.10779 7.25168 4.45801 -0.004842 0.020011 -0.011227 16.08243 8.30001 8.67057 0.028196 -0.018643 0.027652 16.68429 5.92272 8.75192 0.018689 0.012916 0.027965 18.45280 8.65956 10.10383 -0.024517 -0.010442 0.007747 19.06668 7.10666 10.07740 -0.043334 0.011695 0.001559 19.14116 5.36246 4.42638 -0.005890 -0.004235 0.004358 18.68878 4.38472 5.70859 0.002516 -0.015493 0.000744 ----------------------------------------------------------------------------------- total drift: 0.019933 -0.036247 0.013530 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5005347471 eV energy without entropy= -383.5396988471 energy(sigma->0) = -383.51358945 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.905 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.982 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 2.949 0.010 4.203 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.195 0.006 3.174 26 0.963 2.235 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 2.239 0.014 3.216 30 0.963 2.233 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 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 0.161 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 55.77 3.03 91.91 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 700.358 User time (sec): 630.329 System time (sec): 70.029 Elapsed time (sec): 702.812 Maximum memory used (kb): 1304960. Average memory used (kb): N/A Minor page faults: 378498 Major page faults: 0 Voluntary context switches: 13043