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 12:45:51 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 0.203 0.529 0.305- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.88 4 0.658 0.637 0.507- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.263- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.88 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 44 1.50 45 1.50 27 1.73 25 1.75 11 0.362 0.424 0.464- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.269 0.524 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.334- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.599 0.253- 41 0.96 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.65 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.67 24 0.703 0.766 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.75 9 1.75 11 1.76 26 0.333 0.462 0.549- 49 1.01 48 1.02 11 1.72 27 0.460 0.556 0.347- 50 1.01 51 1.03 10 1.73 28 0.603 0.368 0.474- 14 1.73 16 1.75 15 1.76 29 0.614 0.384 0.667- 69 1.01 70 1.01 16 1.73 30 0.618 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.11 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.96 42 0.365 0.562 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.50 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.503- 11 1.48 48 0.301 0.478 0.538- 26 1.02 49 0.349 0.492 0.593- 26 1.01 50 0.482 0.571 0.301- 27 1.01 51 0.465 0.579 0.407- 27 1.03 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.618 0.494- 4 1.11 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.546 0.629 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.579- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.49 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.413 0.587- 16 1.49 68 0.562 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.01 70 0.641 0.355 0.680- 29 1.01 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.388- 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) 0.202788190 0.529141330 0.305296220 0.254323600 0.398502960 0.256920310 0.124111210 0.458037230 0.206949210 0.657732420 0.637214430 0.507105800 0.561075720 0.578851540 0.508664650 0.607677040 0.774087810 0.506423450 0.256437300 0.491664270 0.263415000 0.155977580 0.537601570 0.224695930 0.348015730 0.541460770 0.339752590 0.437245500 0.476796620 0.340917480 0.362329260 0.424054750 0.464498110 0.618243850 0.573001340 0.459724260 0.655366270 0.723731390 0.461791680 0.648608880 0.420373670 0.455973450 0.583536760 0.319181270 0.385266360 0.578417660 0.364261730 0.579672820 0.268926510 0.524307460 0.165189530 0.296575750 0.512028310 0.334008270 0.180112930 0.563443520 0.130017400 0.120505080 0.598621320 0.252508660 0.615884680 0.581037320 0.350038560 0.638245460 0.498305020 0.484268300 0.651724900 0.712419740 0.351453940 0.702714760 0.765590190 0.477676800 0.382804810 0.478538800 0.381955830 0.333055710 0.461805510 0.549485340 0.459614660 0.556429380 0.346926340 0.603217290 0.368413640 0.474074910 0.613619460 0.383540780 0.667330480 0.618251880 0.256340040 0.347637710 0.191017480 0.500826460 0.363944310 0.210579520 0.580152010 0.329012630 0.243502180 0.545102210 0.134911060 0.249093970 0.375691430 0.322750530 0.286001330 0.379395320 0.230240640 0.227542880 0.381641390 0.212237610 0.097612680 0.464504680 0.156798720 0.108480820 0.440533210 0.269223270 0.146389530 0.417972450 0.183420820 0.161634030 0.586780340 0.087234180 0.092271810 0.586011590 0.277822750 0.364645220 0.561642180 0.250058220 0.346523140 0.600186270 0.401041070 0.461079760 0.423975680 0.393225370 0.439204800 0.459610020 0.243814910 0.331039350 0.375223580 0.423631830 0.401749370 0.390036670 0.503421890 0.301316850 0.477938290 0.538210790 0.348738600 0.492499500 0.593287440 0.482205580 0.571307480 0.300868840 0.465349600 0.578738500 0.407423990 0.653847860 0.638771360 0.580233710 0.691781500 0.618432610 0.494321530 0.628355300 0.623208820 0.327869640 0.561064190 0.569244750 0.580907800 0.539146500 0.541657200 0.476965680 0.546494600 0.628658570 0.497284800 0.606836870 0.824604710 0.477143720 0.609980760 0.779503810 0.579445970 0.575537260 0.749890840 0.491625990 0.659540200 0.749932270 0.313422020 0.703091010 0.800231370 0.523152450 0.660193090 0.415464550 0.359376340 0.687680410 0.399812370 0.510883590 0.541704420 0.287526900 0.418122920 0.575417820 0.362211950 0.305516100 0.540926260 0.413035960 0.586612760 0.561782860 0.294563950 0.591708320 0.620029170 0.432023860 0.681652820 0.640628610 0.354619160 0.680492460 0.642868740 0.267237110 0.302663090 0.627651100 0.218117990 0.388186250 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) 0.20278819 0.52914133 0.30529622 0.25432360 0.39850296 0.25692031 0.12411121 0.45803723 0.20694921 0.65773242 0.63721443 0.50710580 0.56107572 0.57885154 0.50866465 0.60767704 0.77408781 0.50642345 0.25643730 0.49166427 0.26341500 0.15597758 0.53760157 0.22469593 0.34801573 0.54146077 0.33975259 0.43724550 0.47679662 0.34091748 0.36232926 0.42405475 0.46449811 0.61824385 0.57300134 0.45972426 0.65536627 0.72373139 0.46179168 0.64860888 0.42037367 0.45597345 0.58353676 0.31918127 0.38526636 0.57841766 0.36426173 0.57967282 0.26892651 0.52430746 0.16518953 0.29657575 0.51202831 0.33400827 0.18011293 0.56344352 0.13001740 0.12050508 0.59862132 0.25250866 0.61588468 0.58103732 0.35003856 0.63824546 0.49830502 0.48426830 0.65172490 0.71241974 0.35145394 0.70271476 0.76559019 0.47767680 0.38280481 0.47853880 0.38195583 0.33305571 0.46180551 0.54948534 0.45961466 0.55642938 0.34692634 0.60321729 0.36841364 0.47407491 0.61361946 0.38354078 0.66733048 0.61825188 0.25634004 0.34763771 0.19101748 0.50082646 0.36394431 0.21057952 0.58015201 0.32901263 0.24350218 0.54510221 0.13491106 0.24909397 0.37569143 0.32275053 0.28600133 0.37939532 0.23024064 0.22754288 0.38164139 0.21223761 0.09761268 0.46450468 0.15679872 0.10848082 0.44053321 0.26922327 0.14638953 0.41797245 0.18342082 0.16163403 0.58678034 0.08723418 0.09227181 0.58601159 0.27782275 0.36464522 0.56164218 0.25005822 0.34652314 0.60018627 0.40104107 0.46107976 0.42397568 0.39322537 0.43920480 0.45961002 0.24381491 0.33103935 0.37522358 0.42363183 0.40174937 0.39003667 0.50342189 0.30131685 0.47793829 0.53821079 0.34873860 0.49249950 0.59328744 0.48220558 0.57130748 0.30086884 0.46534960 0.57873850 0.40742399 0.65384786 0.63877136 0.58023371 0.69178150 0.61843261 0.49432153 0.62835530 0.62320882 0.32786964 0.56106419 0.56924475 0.58090780 0.53914650 0.54165720 0.47696568 0.54649460 0.62865857 0.49728480 0.60683687 0.82460471 0.47714372 0.60998076 0.77950381 0.57944597 0.57553726 0.74989084 0.49162599 0.65954020 0.74993227 0.31342202 0.70309101 0.80023137 0.52315245 0.66019309 0.41546455 0.35937634 0.68768041 0.39981237 0.51088359 0.54170442 0.28752690 0.41812292 0.57541782 0.36221195 0.30551610 0.54092626 0.41303596 0.58661276 0.56178286 0.29456395 0.59170832 0.62002917 0.43202386 0.68165282 0.64062861 0.35461916 0.68049246 0.64286874 0.26723711 0.30266309 0.62765110 0.21811799 0.38818625 position of ions in cartesian coordinates (Angst): 6.08364570 10.58282660 4.57944330 7.62970800 7.97005920 3.85380465 3.72333630 9.16074460 3.10423815 19.73197260 12.74428860 7.60658700 16.83227160 11.57703080 7.62996975 18.23031120 15.48175620 7.59635175 7.69311900 9.83328540 3.95122500 4.67932740 10.75203140 3.37043895 10.44047190 10.82921540 5.09628885 13.11736500 9.53593240 5.11376220 10.86987780 8.48109500 6.96747165 18.54731550 11.46002680 6.89586390 19.66098810 14.47462780 6.92687520 19.45826640 8.40747340 6.83960175 17.50610280 6.38362540 5.77899540 17.35252980 7.28523460 8.69509230 8.06779530 10.48614920 2.47784295 8.89727250 10.24056620 5.01012405 5.40338790 11.26887040 1.95026100 3.61515240 11.97242640 3.78762990 18.47654040 11.62074640 5.25057840 19.14736380 9.96610040 7.26402450 19.55174700 14.24839480 5.27180910 21.08144280 15.31180380 7.16515200 11.48414430 9.57077600 5.72933745 9.99167130 9.23611020 8.24228010 13.78843980 11.12858760 5.20389510 18.09651870 7.36827280 7.11112365 18.40858380 7.67081560 10.00995720 18.54755640 5.12680080 5.21456565 5.73052440 10.01652920 5.45916465 6.31738560 11.60304020 4.93518945 7.30506540 10.90204420 2.02366590 7.47281910 7.51382860 4.84125795 8.58003990 7.58790640 3.45360960 6.82628640 7.63282780 3.18356415 2.92838040 9.29009360 2.35198080 3.25442460 8.81066420 4.03834905 4.39168590 8.35944900 2.75131230 4.84902090 11.73560680 1.30851270 2.76815430 11.72023180 4.16734125 10.93935660 11.23284360 3.75087330 10.39569420 12.00372540 6.01561605 13.83239280 8.47951360 5.89838055 13.17614400 9.19220040 3.65722365 9.93118050 7.50447160 6.35447745 12.05248110 7.80073340 7.55132835 9.03950550 9.55876580 8.07316185 10.46215800 9.84999000 8.89931160 14.46616740 11.42614960 4.51303260 13.96048800 11.57477000 6.11135985 19.61543580 12.77542720 8.70350565 20.75344500 12.36865220 7.41482295 18.85065900 12.46417640 4.91804460 16.83192570 11.38489500 8.71361700 16.17439500 10.83314400 7.15448520 16.39483800 12.57317140 7.45927200 18.20510610 16.49209420 7.15715580 18.29942280 15.59007620 8.69168955 17.26611780 14.99781680 7.37438985 19.78620600 14.99864540 4.70133030 21.09273030 16.00462740 7.84728675 19.80579270 8.30929100 5.39064510 20.63041230 7.99624740 7.66325385 16.25113260 5.75053800 6.27184380 17.26253460 7.24423900 4.58274150 16.22778780 8.26071920 8.79919140 16.85348580 5.89127900 8.87562480 18.60087510 8.64047720 10.22479230 19.21885830 7.09238320 10.20738690 19.28606220 5.34474220 4.53994635 18.82953300 4.36235980 5.82279375 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2381 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) : 0.1446992E+04 (-0.4418953E+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 = 13789.77140889 -Hartree energ DENC = -19309.04847388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68038723 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02311657 eigenvalues EBANDS = -1103.28457657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.99181442 eV energy without entropy = 1446.96869785 energy(sigma->0) = 1446.98410890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1222915E+04 (-0.1145901E+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 = 13789.77140889 -Hartree energ DENC = -19309.04847388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68038723 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03470827 eigenvalues EBANDS = -2326.21135698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.07662572 eV energy without entropy = 224.04191744 energy(sigma->0) = 224.06505629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871350E+03 (-0.5836814E+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 = 13789.77140889 -Hartree energ DENC = -19309.04847388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68038723 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03160762 eigenvalues EBANDS = -2913.34326734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.05838530 eV energy without entropy = -363.08999291 energy(sigma->0) = -363.06892117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042160E+02 (-0.7014942E+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 = 13789.77140889 -Hartree energ DENC = -19309.04847388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68038723 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03956241 eigenvalues EBANDS = -2983.77281853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47998171 eV energy without entropy = -433.51954411 energy(sigma->0) = -433.49316918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1574062E+01 (-0.1571557E+01) number of electron 184.0000058 magnetization augmentation part 8.2866645 magnetization Broyden mixing: rms(total) = 0.42583E+01 rms(broyden)= 0.42558E+01 rms(prec ) = 0.44185E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -19309.04847388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68038723 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03968154 eigenvalues EBANDS = -2985.34699987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05404391 eV energy without entropy = -435.09372545 energy(sigma->0) = -435.06727109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596820E+02 (-0.1481185E+02) number of electron 184.0000043 magnetization augmentation part 6.3924492 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -19737.69481064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99699520 PAW double counting = 10113.75119304 -9968.25744139 entropy T*S EENTRO = 0.05227130 eigenvalues EBANDS = -2530.94716183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08583982 eV energy without entropy = -389.13811112 energy(sigma->0) = -389.10326359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3462443E+01 (-0.1366978E+01) number of electron 184.0000040 magnetization augmentation part 6.0994311 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 1.2860 1.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -19880.33985062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20528658 PAW double counting = 14996.12545091 -14851.34963515 entropy T*S EENTRO = 0.03132719 eigenvalues EBANDS = -2392.30908999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62339660 eV energy without entropy = -385.65472379 energy(sigma->0) = -385.63383899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477098E+01 (-0.2150462E+00) number of electron 184.0000041 magnetization augmentation part 6.1951990 magnetization Broyden mixing: rms(total) = 0.43672E+00 rms(broyden)= 0.43663E+00 rms(prec ) = 0.45654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 2.2625 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -19953.21308816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.18542717 PAW double counting = 17198.75026325 -17054.18304352 entropy T*S EENTRO = 0.04746495 eigenvalues EBANDS = -2321.74643694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14629876 eV energy without entropy = -384.19376371 energy(sigma->0) = -384.16212041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5285069E+00 (-0.2016413E+00) number of electron 184.0000042 magnetization augmentation part 6.1685865 magnetization Broyden mixing: rms(total) = 0.14758E+00 rms(broyden)= 0.14740E+00 rms(prec ) = 0.16597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 2.2880 1.0380 0.9888 0.8587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20035.33220149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.36615947 PAW double counting = 18871.91629685 -18727.65486846 entropy T*S EENTRO = 0.02675419 eigenvalues EBANDS = -2242.95304690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61779187 eV energy without entropy = -383.64454605 energy(sigma->0) = -383.62670993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.8527666E-01 (-0.2578743E-01) number of electron 184.0000042 magnetization augmentation part 6.1605999 magnetization Broyden mixing: rms(total) = 0.10973E+00 rms(broyden)= 0.10954E+00 rms(prec ) = 0.12675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 2.3111 1.0649 1.0649 0.7581 0.7581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20051.38944296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80066848 PAW double counting = 18942.63461759 -18798.34813668 entropy T*S EENTRO = 0.04389072 eigenvalues EBANDS = -2227.28722684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53251520 eV energy without entropy = -383.57640593 energy(sigma->0) = -383.54714544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1876733E-01 (-0.3448754E-01) number of electron 184.0000041 magnetization augmentation part 6.1548977 magnetization Broyden mixing: rms(total) = 0.11428E+00 rms(broyden)= 0.11407E+00 rms(prec ) = 0.13209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1426 2.2601 1.2612 1.0351 1.0351 0.9174 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20060.81215139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02351296 PAW double counting = 18971.37877017 -18827.06816648 entropy T*S EENTRO = 0.05102591 eigenvalues EBANDS = -2218.09985352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51374787 eV energy without entropy = -383.56477378 energy(sigma->0) = -383.53075650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2642118E-01 (-0.2131717E-01) number of electron 184.0000041 magnetization augmentation part 6.1596168 magnetization Broyden mixing: rms(total) = 0.97912E-01 rms(broyden)= 0.97577E-01 rms(prec ) = 0.11144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 2.1588 1.6816 1.0565 1.0565 0.6778 0.6778 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20072.44333573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19335395 PAW double counting = 18952.83856278 -18808.47971623 entropy T*S EENTRO = 0.05317331 eigenvalues EBANDS = -2206.66247925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48732669 eV energy without entropy = -383.54050000 energy(sigma->0) = -383.50505112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2238559E-01 (-0.2518266E-02) number of electron 184.0000041 magnetization augmentation part 6.1551792 magnetization Broyden mixing: rms(total) = 0.59343E-01 rms(broyden)= 0.59167E-01 rms(prec ) = 0.72115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 2.0351 2.0351 1.0763 1.0763 0.7088 0.7088 0.4202 0.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20082.75893710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38530119 PAW double counting = 18946.08182976 -18801.69670970 entropy T*S EENTRO = 0.05247237 eigenvalues EBANDS = -2196.54201212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46494110 eV energy without entropy = -383.51741347 energy(sigma->0) = -383.48243189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8554027E-02 (-0.1502594E-02) number of electron 184.0000041 magnetization augmentation part 6.1526983 magnetization Broyden mixing: rms(total) = 0.38820E-01 rms(broyden)= 0.38758E-01 rms(prec ) = 0.50374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 2.3467 2.3467 1.1806 1.1806 0.9909 0.7472 0.7472 0.3673 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20093.14978597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56272947 PAW double counting = 18937.72175460 -18793.31304943 entropy T*S EENTRO = 0.04841537 eigenvalues EBANDS = -2186.33956558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45638707 eV energy without entropy = -383.50480244 energy(sigma->0) = -383.47252553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3952552E-03 (-0.1395434E-02) number of electron 184.0000041 magnetization augmentation part 6.1522467 magnetization Broyden mixing: rms(total) = 0.63240E-01 rms(broyden)= 0.63131E-01 rms(prec ) = 0.71570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 2.5105 2.5105 1.1046 1.1046 0.8655 0.8655 0.7629 0.5017 0.3427 0.3427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20109.02130033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80335504 PAW double counting = 18922.93759236 -18778.49649490 entropy T*S EENTRO = 0.05258971 eigenvalues EBANDS = -2170.74484817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45599182 eV energy without entropy = -383.50858152 energy(sigma->0) = -383.47352172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.3573439E-02 (-0.1456187E-02) number of electron 184.0000041 magnetization augmentation part 6.1495077 magnetization Broyden mixing: rms(total) = 0.23234E-01 rms(broyden)= 0.22893E-01 rms(prec ) = 0.30377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1205 2.9416 2.6029 1.1316 1.1316 1.0427 0.8241 0.8241 0.6340 0.4780 0.3574 0.3574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20114.79821667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88294723 PAW double counting = 18912.04893977 -18767.59897507 entropy T*S EENTRO = 0.04964633 eigenvalues EBANDS = -2165.04987443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45241838 eV energy without entropy = -383.50206470 energy(sigma->0) = -383.46896715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5109080E-02 (-0.2977267E-03) number of electron 184.0000041 magnetization augmentation part 6.1490605 magnetization Broyden mixing: rms(total) = 0.19760E-01 rms(broyden)= 0.19715E-01 rms(prec ) = 0.24926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 3.4586 2.5106 1.0615 1.0615 1.0620 1.0620 0.9815 0.8169 0.8169 0.4045 0.3527 0.3527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20123.90749317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98946797 PAW double counting = 18897.05983439 -18752.59557613 entropy T*S EENTRO = 0.04935312 eigenvalues EBANDS = -2156.06622813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45752746 eV energy without entropy = -383.50688058 energy(sigma->0) = -383.47397850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8299706E-02 (-0.3027964E-03) number of electron 184.0000041 magnetization augmentation part 6.1484991 magnetization Broyden mixing: rms(total) = 0.13980E-01 rms(broyden)= 0.13971E-01 rms(prec ) = 0.17708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2391 4.0323 2.4762 1.7831 1.2769 0.8060 0.8060 1.0256 1.0256 1.0146 0.7373 0.4159 0.3540 0.3540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20131.44819528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05336104 PAW double counting = 18884.64407953 -18740.17379590 entropy T*S EENTRO = 0.04902352 eigenvalues EBANDS = -2148.60341456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46582716 eV energy without entropy = -383.51485068 energy(sigma->0) = -383.48216834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1330587E-01 (-0.2847935E-03) number of electron 184.0000041 magnetization augmentation part 6.1476310 magnetization Broyden mixing: rms(total) = 0.64375E-02 rms(broyden)= 0.63738E-02 rms(prec ) = 0.84787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 5.2115 2.5254 2.5254 1.2741 1.0523 1.0523 1.0184 1.0184 0.8107 0.8107 0.6637 0.4166 0.3541 0.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20139.66804401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09919112 PAW double counting = 18874.94009956 -18730.46975763 entropy T*S EENTRO = 0.04970354 eigenvalues EBANDS = -2140.44344010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47913303 eV energy without entropy = -383.52883657 energy(sigma->0) = -383.49570088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9067819E-02 (-0.1962947E-03) number of electron 184.0000041 magnetization augmentation part 6.1478727 magnetization Broyden mixing: rms(total) = 0.11305E-01 rms(broyden)= 0.11289E-01 rms(prec ) = 0.12405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 5.3289 2.5308 2.5308 1.2082 1.0874 1.0874 1.0415 1.0415 0.7994 0.7994 0.5897 0.5897 0.3538 0.3538 0.4128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20143.84401556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11048306 PAW double counting = 18872.18775547 -18727.71674155 entropy T*S EENTRO = 0.04979357 eigenvalues EBANDS = -2136.28859033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48820085 eV energy without entropy = -383.53799442 energy(sigma->0) = -383.50479871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2403460E-02 (-0.2371043E-04) number of electron 184.0000041 magnetization augmentation part 6.1478575 magnetization Broyden mixing: rms(total) = 0.79702E-02 rms(broyden)= 0.79692E-02 rms(prec ) = 0.88372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 5.7405 2.6003 2.6003 1.2651 0.9698 0.9698 1.0373 1.0373 1.0305 1.0305 0.8233 0.8233 0.6773 0.4155 0.3540 0.3540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20144.27001529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10949007 PAW double counting = 18875.07679225 -18730.60562276 entropy T*S EENTRO = 0.04966733 eigenvalues EBANDS = -2135.86403039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49060431 eV energy without entropy = -383.54027164 energy(sigma->0) = -383.50716009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4078029E-02 (-0.2319113E-04) number of electron 184.0000041 magnetization augmentation part 6.1477345 magnetization Broyden mixing: rms(total) = 0.67164E-02 rms(broyden)= 0.67158E-02 rms(prec ) = 0.74871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 6.5120 3.0369 2.3703 1.6518 1.4466 1.1597 0.9997 0.9997 0.9231 0.9231 0.8149 0.8149 0.8482 0.7351 0.4152 0.3540 0.3540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20145.18876397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10857904 PAW double counting = 18879.98030728 -18735.50873886 entropy T*S EENTRO = 0.04957344 eigenvalues EBANDS = -2134.94875375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49468234 eV energy without entropy = -383.54425578 energy(sigma->0) = -383.51120682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5591323E-02 (-0.4019577E-04) number of electron 184.0000041 magnetization augmentation part 6.1477429 magnetization Broyden mixing: rms(total) = 0.43566E-02 rms(broyden)= 0.43118E-02 rms(prec ) = 0.47696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 7.1062 3.1730 2.2294 2.2294 1.2489 1.2489 1.0636 1.0636 0.9149 0.9149 0.8039 0.8039 0.9057 0.7597 0.7597 0.4152 0.3540 0.3540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.05856774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09993082 PAW double counting = 18885.09598454 -18740.62344560 entropy T*S EENTRO = 0.04948332 eigenvalues EBANDS = -2134.07677349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50027366 eV energy without entropy = -383.54975698 energy(sigma->0) = -383.51676810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1646553E-02 (-0.1011269E-04) number of electron 184.0000041 magnetization augmentation part 6.1477382 magnetization Broyden mixing: rms(total) = 0.38378E-02 rms(broyden)= 0.38364E-02 rms(prec ) = 0.41656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 7.3027 3.3310 2.2989 2.2989 1.0641 1.0641 1.2353 1.2353 1.0826 1.0826 0.8020 0.8020 0.8950 0.7986 0.7986 0.6883 0.3540 0.3540 0.4152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.28516652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09678708 PAW double counting = 18884.81996580 -18740.34694885 entropy T*S EENTRO = 0.04948966 eigenvalues EBANDS = -2133.84916187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50192021 eV energy without entropy = -383.55140988 energy(sigma->0) = -383.51841677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1087420E-02 (-0.6451397E-05) number of electron 184.0000041 magnetization augmentation part 6.1476551 magnetization Broyden mixing: rms(total) = 0.16144E-02 rms(broyden)= 0.16102E-02 rms(prec ) = 0.18223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 7.4498 3.6727 2.1409 2.1409 1.5488 1.1312 1.1312 1.3301 1.1421 1.1421 1.0340 0.8080 0.8080 0.8879 0.8879 0.7390 0.7390 0.3540 0.3540 0.4152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.36718901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09452380 PAW double counting = 18883.93339760 -18739.46042159 entropy T*S EENTRO = 0.04954057 eigenvalues EBANDS = -2133.76597350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50300763 eV energy without entropy = -383.55254821 energy(sigma->0) = -383.51952116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1050811E-02 (-0.4020855E-05) number of electron 184.0000041 magnetization augmentation part 6.1476402 magnetization Broyden mixing: rms(total) = 0.82321E-03 rms(broyden)= 0.81955E-03 rms(prec ) = 0.97303E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 7.9133 4.1650 2.5196 2.5196 1.5416 1.5416 1.0836 1.0836 1.0683 1.0683 1.0818 0.8077 0.8077 0.9055 0.9055 0.8029 0.8029 0.6959 0.3540 0.3540 0.4152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.43790117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09259381 PAW double counting = 18884.06452317 -18739.59193228 entropy T*S EENTRO = 0.04952856 eigenvalues EBANDS = -2133.69398503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50405844 eV energy without entropy = -383.55358701 energy(sigma->0) = -383.52056796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6651951E-03 (-0.2400129E-05) number of electron 184.0000041 magnetization augmentation part 6.1476425 magnetization Broyden mixing: rms(total) = 0.67775E-03 rms(broyden)= 0.67548E-03 rms(prec ) = 0.75576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5487 7.9849 4.5718 2.4913 2.4913 1.6051 1.6051 1.1098 1.1098 0.8089 0.8089 0.9742 0.9742 1.0852 0.9788 0.9788 0.9481 0.9481 0.7611 0.7123 0.3540 0.3540 0.4152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.50465940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09163721 PAW double counting = 18883.61155688 -18739.13886647 entropy T*S EENTRO = 0.04953252 eigenvalues EBANDS = -2133.62703887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50472364 eV energy without entropy = -383.55425616 energy(sigma->0) = -383.52123448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2082005E-03 (-0.6478395E-06) number of electron 184.0000041 magnetization augmentation part 6.1476017 magnetization Broyden mixing: rms(total) = 0.60882E-03 rms(broyden)= 0.60839E-03 rms(prec ) = 0.66813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5902 8.2350 4.8551 2.5248 2.5248 2.0051 2.0051 1.1409 1.1409 1.1756 1.0070 1.0070 1.0428 1.0428 0.8074 0.8074 0.9230 0.9230 0.3540 0.3540 0.4152 0.8280 0.7275 0.7275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.52400341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09155584 PAW double counting = 18883.70910294 -18739.23655199 entropy T*S EENTRO = 0.04951583 eigenvalues EBANDS = -2133.60766554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50493184 eV energy without entropy = -383.55444767 energy(sigma->0) = -383.52143712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2190181E-03 (-0.8041698E-06) number of electron 184.0000041 magnetization augmentation part 6.1475806 magnetization Broyden mixing: rms(total) = 0.49414E-03 rms(broyden)= 0.49382E-03 rms(prec ) = 0.53404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6065 8.5003 5.3512 2.8134 2.5265 1.9036 1.9036 1.0796 1.0796 1.1976 1.1976 1.0605 1.0605 0.8081 0.8081 1.0834 0.9135 0.9135 0.3540 0.3540 0.4152 0.8775 0.8775 0.7655 0.7120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.55156108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09163226 PAW double counting = 18883.38633645 -18738.91380113 entropy T*S EENTRO = 0.04951503 eigenvalues EBANDS = -2133.58038688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50515086 eV energy without entropy = -383.55466589 energy(sigma->0) = -383.52165587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6224678E-04 (-0.2940084E-06) number of electron 184.0000041 magnetization augmentation part 6.1475841 magnetization Broyden mixing: rms(total) = 0.27013E-03 rms(broyden)= 0.26985E-03 rms(prec ) = 0.30126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6121 8.5115 5.4624 2.7839 2.5032 2.0605 2.0605 1.1444 1.1444 1.2521 1.2521 1.1733 1.1733 0.8077 0.8077 0.3540 0.3540 0.4152 1.0840 0.9560 0.9560 0.9066 0.9066 0.8016 0.7156 0.7156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.56433911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09155783 PAW double counting = 18883.44822764 -18738.97564029 entropy T*S EENTRO = 0.04951647 eigenvalues EBANDS = -2133.56765013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50521310 eV energy without entropy = -383.55472958 energy(sigma->0) = -383.52171860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4238428E-04 (-0.6043780E-06) number of electron 184.0000041 magnetization augmentation part 6.1476497 magnetization Broyden mixing: rms(total) = 0.36012E-03 rms(broyden)= 0.35966E-03 rms(prec ) = 0.38136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6264 8.6187 5.7772 2.6945 2.6945 2.3388 2.3388 1.1152 1.1152 1.2118 1.2118 1.3708 1.1095 1.1095 0.8078 0.8078 0.9589 0.9589 0.3540 0.3540 0.4152 0.9426 0.9426 0.9184 0.7060 0.7060 0.7086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.56687720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09130664 PAW double counting = 18883.65630841 -18739.18367819 entropy T*S EENTRO = 0.04952117 eigenvalues EBANDS = -2133.56495081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50525549 eV energy without entropy = -383.55477666 energy(sigma->0) = -383.52176255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4444756E-04 (-0.1931474E-06) number of electron 184.0000041 magnetization augmentation part 6.1476328 magnetization Broyden mixing: rms(total) = 0.25934E-03 rms(broyden)= 0.25923E-03 rms(prec ) = 0.27210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6218 8.6521 6.0474 3.2732 2.5146 2.0541 2.0541 1.4960 1.1769 1.1769 1.2669 1.2669 1.2531 1.0955 1.0955 0.8077 0.8077 0.9626 0.9626 0.3540 0.3540 0.4152 0.8865 0.8865 0.7472 0.7472 0.7177 0.7177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.57783699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09156931 PAW double counting = 18883.52395306 -18739.05141127 entropy T*S EENTRO = 0.04952612 eigenvalues EBANDS = -2133.55421465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50529994 eV energy without entropy = -383.55482606 energy(sigma->0) = -383.52180864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1135404E-04 (-0.1909240E-06) number of electron 184.0000041 magnetization augmentation part 6.1475873 magnetization Broyden mixing: rms(total) = 0.11763E-03 rms(broyden)= 0.11735E-03 rms(prec ) = 0.13041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6211 8.6062 6.3326 3.5820 2.6204 1.9834 1.9834 1.8757 1.0548 1.0548 1.1479 1.1479 1.2738 0.9228 0.9228 1.1149 1.1149 0.8080 0.8080 0.3540 0.3540 0.4152 0.9337 0.9337 0.9223 0.9223 0.7574 0.7216 0.7216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.58132399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09165768 PAW double counting = 18883.40810015 -18738.93555177 entropy T*S EENTRO = 0.04952847 eigenvalues EBANDS = -2133.55083631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50531129 eV energy without entropy = -383.55483976 energy(sigma->0) = -383.52182078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.1335664E-04 (-0.5306844E-07) number of electron 184.0000041 magnetization augmentation part 6.1476033 magnetization Broyden mixing: rms(total) = 0.91220E-04 rms(broyden)= 0.91097E-04 rms(prec ) = 0.10090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6504 8.7062 6.5517 3.9982 2.5442 2.4872 2.0264 2.0264 1.0620 1.0620 1.1438 1.1438 1.2210 1.2210 1.1336 1.1336 0.8078 0.8078 0.9715 0.9715 0.3540 0.3540 0.4152 0.9728 0.8804 0.8804 0.7633 0.7633 0.7294 0.7294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.58119079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09145504 PAW double counting = 18883.40132062 -18738.92869013 entropy T*S EENTRO = 0.04952546 eigenvalues EBANDS = -2133.55085932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50532465 eV energy without entropy = -383.55485010 energy(sigma->0) = -383.52183313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7431325E-05 (-0.5101693E-07) number of electron 184.0000041 magnetization augmentation part 6.1476033 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13789.77140889 -Hartree energ DENC = -20146.58514237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09144791 PAW double counting = 18883.40752208 -18738.93486351 entropy T*S EENTRO = 0.04952316 eigenvalues EBANDS = -2133.54693384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50533208 eV energy without entropy = -383.55485524 energy(sigma->0) = -383.52183980 -------------------------------------------------------------------------------------------------------- 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 -57.6101 2 -57.4359 3 -57.9758 4 -57.6449 5 -57.5697 6 -58.0250 7 -93.0812 8 -93.5399 9 -93.0811 10 -92.8041 11 -92.7740 12 -93.1792 13 -93.5674 14 -93.1299 15 -92.8461 16 -92.8032 17 -79.3829 18 -79.7141 19 -80.4412 20 -80.2339 21 -79.5000 22 -79.7889 23 -80.5057 24 -80.2921 25 -71.9792 26 -72.2397 27 -72.2651 28 -71.9503 29 -72.1563 30 -72.3402 31 -41.7235 32 -41.6292 33 -43.4295 34 -41.2467 35 -41.2003 36 -41.3056 37 -41.7589 38 -41.7953 39 -41.7294 40 -44.7908 41 -44.7672 42 -39.7850 43 -39.7555 44 -39.7035 45 -39.7531 46 -39.7558 47 -39.8430 48 -42.9168 49 -42.9824 50 -42.9830 51 -42.8927 52 -41.7579 53 -41.6687 54 -43.5376 55 -41.3702 56 -41.3086 57 -41.4453 58 -41.8065 59 -41.8409 60 -41.7837 61 -44.8156 62 -44.6976 63 -39.9311 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5054.23768 3575.64108 5159.87997 596.32280 -450.97675 1359.19600 Hartree 7054.15443 5703.84266 7388.60037 496.54411 -378.46840 1320.11513 E(xc) -723.76438 -723.95686 -723.78044 0.28108 -0.29710 -0.10771 Local -14100.43228-11268.27956-14515.27145 -1084.86649 807.64294 -2681.74622 n-local -65.41060 -63.26733 -64.60793 0.01479 -0.23782 -1.57178 augment 10.98127 10.22719 10.06846 -0.35180 1.46924 -0.02058 Kinetic 2746.26389 2741.48965 2720.60259 -7.74447 20.64873 3.87903 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2072566 -11.5404103 -11.7456846 0.2000174 -0.2191579 -0.2561157 in kB -1.9951125 -2.0544204 -2.0909633 0.0356070 -0.0390144 -0.0455936 external PRESSURE = -2.0468321 kB Pullay 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0.946E-04 -.187E-05 -.750E+02 0.569E+02 -.446E+02 0.808E+02 -.611E+02 0.462E+02 -.572E+01 0.416E+01 -.149E+01 0.889E-04 -.672E-04 -.285E-04 -.687E+02 0.116E+02 0.647E+02 0.736E+02 -.102E+02 -.692E+02 -.501E+01 -.147E+01 0.473E+01 -.104E-03 0.206E-05 0.114E-03 -.340E+02 0.833E+02 -.325E+02 0.359E+02 -.888E+02 0.367E+02 -.193E+01 0.547E+01 -.426E+01 -.454E-04 0.147E-03 -.745E-04 ----------------------------------------------------------------------------------------------- 0.402E+02 -.595E+02 -.325E+02 -.142E-13 -.369E-12 0.526E-12 -.402E+02 0.594E+02 0.325E+02 -.355E-03 -.345E-02 -.917E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08365 10.58283 4.57944 -0.056968 0.028736 0.015144 7.62971 7.97006 3.85380 0.003059 0.046907 -0.001255 3.72334 9.16074 3.10424 0.021334 0.008981 0.003276 19.73197 12.74429 7.60659 -0.006048 -0.034581 -0.007591 16.83227 11.57703 7.62997 -0.003402 0.004835 0.006544 18.23031 15.48176 7.59635 -0.020900 0.010581 0.000505 7.69312 9.83329 3.95123 0.079871 0.025531 -0.013195 4.67933 10.75203 3.37044 -0.136537 0.039400 -0.025504 10.44047 10.82922 5.09629 -0.034061 -0.108578 0.032261 13.11737 9.53593 5.11376 0.003037 0.022587 -0.048767 10.86988 8.48110 6.96747 0.019959 0.112343 -0.103920 18.54732 11.46003 6.89586 0.047489 -0.042851 0.018468 19.66099 14.47463 6.92688 -0.041960 -0.012302 0.052705 19.45827 8.40747 6.83960 0.018741 0.072470 0.069609 17.50610 6.38363 5.77900 0.017708 0.097035 -0.029433 17.35253 7.28523 8.69509 0.106685 0.060163 0.321554 8.06780 10.48615 2.47784 -0.014338 -0.019361 0.018198 8.89727 10.24057 5.01012 0.070489 0.028282 -0.006733 5.40339 11.26887 1.95026 0.077291 -0.055919 0.104092 3.61515 11.97243 3.78763 0.413433 0.033791 -0.168546 18.47654 11.62075 5.25058 0.005237 0.022968 -0.007636 19.14736 9.96610 7.26402 -0.022295 0.050378 -0.025219 19.55175 14.24839 5.27181 0.001509 0.041903 -0.062434 21.08144 15.31180 7.16515 0.048550 0.133601 0.113294 11.48414 9.57078 5.72934 0.002134 0.072394 -0.052601 9.99167 9.23611 8.24228 -0.179681 -0.022973 -0.035879 13.78844 11.12859 5.20390 -0.159962 -0.013100 0.469442 18.09652 7.36827 7.11112 -0.010666 -0.089868 -0.217133 18.40858 7.67082 10.00996 -0.258969 -0.216539 -0.220557 18.54756 5.12680 5.21457 0.198127 0.066425 -0.205143 5.73052 10.01653 5.45916 0.014627 0.010817 -0.007765 6.31739 11.60304 4.93519 0.014042 -0.027592 -0.004292 7.30507 10.90204 2.02367 0.001887 -0.008379 -0.006693 7.47282 7.51383 4.84126 -0.007345 -0.020901 0.033490 8.58004 7.58791 3.45361 0.021210 -0.018827 -0.010037 6.82629 7.63283 3.18356 -0.031191 -0.026396 -0.024775 2.92838 9.29009 2.35198 0.029499 -0.002967 0.027233 3.25442 8.81066 4.03835 0.006509 0.006348 -0.023961 4.39169 8.35945 2.75131 -0.027294 0.017711 0.007409 4.84902 11.73561 1.30851 -0.070586 0.052204 -0.067306 2.76815 11.72023 4.16734 -0.328390 -0.099921 0.146740 10.93936 11.23284 3.75087 -0.004182 -0.003944 0.020387 10.39569 12.00373 6.01562 -0.001080 -0.004285 -0.009820 13.83239 8.47951 5.89838 -0.003130 0.020227 -0.009809 13.17614 9.19220 3.65722 -0.002171 0.009632 0.059097 9.93118 7.50447 6.35448 -0.045393 -0.055212 -0.016972 12.05248 7.80073 7.55133 0.065875 -0.049717 0.044904 9.03951 9.55877 8.07316 0.072203 -0.033855 0.011002 10.46216 9.84999 8.89931 0.061102 0.069291 0.079868 14.46617 11.42615 4.51303 0.159427 0.074341 -0.127205 13.96049 11.57477 6.11136 -0.029366 -0.137232 -0.324716 19.61544 12.77543 8.70351 -0.003209 0.009398 0.001609 20.75344 12.36865 7.41482 -0.005710 0.004217 0.000059 18.85066 12.46418 4.91804 -0.006484 -0.020997 0.009918 16.83193 11.38490 8.71362 0.003425 0.001467 -0.006374 16.17440 10.83314 7.15449 0.005204 -0.001570 0.005299 16.39484 12.57317 7.45927 0.001012 -0.003222 0.002494 18.20511 16.49209 7.15716 -0.000543 -0.029055 0.014028 18.29942 15.59008 8.69169 -0.008882 0.003851 -0.040544 17.26612 14.99782 7.37439 0.028892 0.015504 0.006245 19.78621 14.99865 4.70133 -0.008322 -0.037449 0.020893 21.09273 16.00463 7.84729 -0.009767 -0.116773 -0.111328 19.80579 8.30929 5.39065 -0.001115 -0.005509 -0.029385 20.63041 7.99625 7.66325 0.015835 -0.009582 0.004276 16.25113 5.75054 6.27184 -0.021021 -0.003837 0.016374 17.26253 7.24424 4.58274 0.012767 -0.028474 0.059633 16.22779 8.26072 8.79919 -0.021060 -0.000769 -0.007697 16.85349 5.89128 8.87562 0.000124 -0.007436 -0.007801 18.60088 8.64048 10.22479 0.048587 0.218735 0.053926 19.21886 7.09238 10.20739 0.079917 -0.045456 0.020388 19.28606 5.34474 4.53995 -0.198995 -0.054963 0.180562 18.82953 4.36236 5.82279 0.004226 -0.022661 0.017098 ----------------------------------------------------------------------------------- total drift: 0.019841 -0.025798 -0.006966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5053320776 eV energy without entropy= -383.5548552397 energy(sigma->0) = -383.52183980 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.507 0.017 2.196 3 0.671 1.502 0.017 2.190 4 0.671 1.492 0.013 2.177 5 0.672 1.504 0.017 2.193 6 0.671 1.503 0.017 2.191 7 0.667 0.960 0.333 1.960 8 0.672 0.956 0.315 1.943 9 0.677 0.958 0.263 1.898 10 0.678 0.980 0.237 1.895 11 0.680 0.984 0.236 1.900 12 0.666 0.958 0.333 1.957 13 0.672 0.960 0.319 1.952 14 0.674 0.967 0.275 1.915 15 0.678 0.980 0.235 1.893 16 0.679 0.979 0.236 1.895 17 1.244 2.949 0.010 4.203 18 1.236 2.969 0.005 4.210 19 1.241 2.955 0.010 4.206 20 1.245 2.947 0.011 4.202 21 1.244 2.949 0.010 4.202 22 1.234 2.975 0.005 4.214 23 1.242 2.952 0.010 4.204 24 1.245 2.943 0.010 4.198 25 0.974 2.191 0.006 3.171 26 0.964 2.236 0.014 3.213 27 0.963 2.233 0.014 3.209 28 0.975 2.198 0.006 3.178 29 0.962 2.240 0.014 3.216 30 0.964 2.231 0.014 3.208 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 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 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.157 0.006 0.000 0.164 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.162 0.004 0.000 0.166 51 0.159 0.004 0.000 0.163 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 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.153 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 0.153 69 0.162 0.004 0.000 0.167 70 0.162 0.004 0.000 0.166 71 0.159 0.004 0.000 0.163 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.76 3.02 91.88 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 699.330 User time (sec): 622.983 System time (sec): 76.346 Elapsed time (sec): 700.450 Maximum memory used (kb): 1305776. Average memory used (kb): N/A Minor page faults: 343352 Major page faults: 0 Voluntary context switches: 12188