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 08:23:01 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 0.225 0.525 0.344- 31 1.10 32 1.11 8 1.84 7 1.86 2 0.279 0.394 0.296- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.148 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.643 0.470- 52 1.09 53 1.14 12 1.89 13 1.94 5 0.559 0.579 0.519- 57 0.99 56 1.08 55 1.27 12 1.99 6 0.585 0.776 0.467- 59 1.11 60 1.11 58 1.12 13 1.95 7 0.278 0.487 0.301- 17 1.66 18 1.66 1 1.86 2 1.87 8 0.179 0.534 0.263- 20 1.66 19 1.67 1 1.84 3 1.87 9 0.367 0.533 0.379- 43 1.54 42 1.61 18 1.63 25 1.70 10 0.444 0.460 0.340- 45 1.46 44 1.57 25 1.71 27 1.93 11 0.384 0.419 0.501- 47 1.53 46 1.55 25 1.74 26 1.74 12 0.610 0.580 0.435- 21 1.55 22 1.61 4 1.89 5 1.99 13 0.637 0.729 0.422- 23 1.67 24 1.71 4 1.94 6 1.95 14 0.627 0.425 0.418- 64 1.51 63 1.53 22 1.63 28 1.78 15 0.560 0.323 0.347- 66 1.50 65 1.51 30 1.73 28 1.75 16 0.556 0.368 0.545- 68 1.50 67 1.50 29 1.71 28 1.79 17 0.293 0.519 0.203- 33 0.98 7 1.66 18 0.314 0.513 0.379- 9 1.63 7 1.66 19 0.204 0.561 0.170- 40 0.98 8 1.67 20 0.144 0.594 0.291- 41 0.98 8 1.66 21 0.587 0.591 0.344- 54 1.03 12 1.55 22 0.626 0.504 0.445- 12 1.61 14 1.63 23 0.628 0.719 0.313- 61 0.98 13 1.67 24 0.682 0.782 0.432- 62 0.99 13 1.71 25 0.398 0.465 0.407- 9 1.70 10 1.71 11 1.74 26 0.356 0.456 0.591- 48 1.02 49 1.02 11 1.74 27 0.448 0.555 0.315- 50 0.90 10 1.93 28 0.580 0.373 0.435- 15 1.75 14 1.78 16 1.79 29 0.592 0.387 0.629- 69 0.99 70 1.02 16 1.71 30 0.594 0.260 0.308- 71 1.02 72 1.02 15 1.73 31 0.215 0.496 0.403- 1 1.10 32 0.235 0.575 0.368- 1 1.11 33 0.267 0.541 0.173- 17 0.98 34 0.273 0.371 0.362- 2 1.10 35 0.310 0.375 0.270- 2 1.10 36 0.252 0.377 0.251- 2 1.10 37 0.122 0.460 0.196- 3 1.10 38 0.133 0.436 0.308- 3 1.10 39 0.171 0.413 0.222- 3 1.10 40 0.185 0.583 0.126- 19 0.98 41 0.116 0.581 0.318- 20 0.98 42 0.381 0.555 0.280- 9 1.61 43 0.372 0.594 0.439- 9 1.54 44 0.483 0.446 0.407- 10 1.57 45 0.452 0.419 0.261- 10 1.46 46 0.352 0.363 0.470- 11 1.55 47 0.425 0.385 0.542- 11 1.53 48 0.325 0.475 0.580- 26 1.02 49 0.372 0.488 0.633- 26 1.02 50 0.476 0.570 0.306- 27 0.90 51 0.414 0.600 0.368- 52 0.642 0.647 0.538- 4 1.09 53 0.692 0.641 0.467- 4 1.14 54 0.597 0.624 0.296- 21 1.03 55 0.572 0.603 0.592- 5 1.27 56 0.554 0.526 0.512- 5 1.08 57 0.536 0.608 0.490- 5 0.99 58 0.583 0.827 0.438- 6 1.12 59 0.586 0.783 0.541- 6 1.11 60 0.552 0.753 0.452- 6 1.11 61 0.634 0.755 0.270- 23 0.98 62 0.680 0.811 0.486- 24 0.99 63 0.636 0.417 0.318- 14 1.53 64 0.666 0.400 0.472- 14 1.51 65 0.518 0.290 0.379- 15 1.51 66 0.551 0.366 0.267- 15 1.50 67 0.520 0.418 0.559- 16 1.50 68 0.538 0.299 0.553- 16 1.50 69 0.597 0.434 0.645- 29 0.99 70 0.620 0.359 0.645- 29 1.02 71 0.619 0.271 0.264- 30 1.02 72 0.604 0.222 0.348- 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) 0.225407390 0.524909210 0.343681430 0.278526310 0.394107750 0.296259610 0.148442530 0.453567740 0.245583790 0.653913780 0.643096700 0.469779870 0.558945600 0.579182620 0.518710400 0.584950810 0.776154730 0.467380860 0.278072830 0.487404250 0.301292650 0.179390760 0.533557380 0.263306060 0.366863570 0.532578150 0.379421290 0.444135180 0.460228100 0.339557620 0.383828680 0.418984190 0.501055060 0.610367410 0.580197220 0.435000270 0.637059440 0.729259660 0.421711660 0.626810560 0.425200010 0.417736920 0.560044440 0.323438630 0.347307710 0.556176290 0.367821940 0.544541530 0.292535230 0.518992060 0.203448150 0.313930240 0.513169730 0.378670740 0.204346690 0.560519880 0.170197240 0.144223500 0.593990690 0.291443570 0.587001880 0.590708190 0.344031500 0.626303230 0.503852430 0.444936950 0.628455350 0.718634560 0.312662600 0.681822900 0.781994810 0.432172290 0.398120850 0.464882770 0.406874370 0.356353800 0.455688290 0.590726060 0.448164330 0.554828960 0.315343900 0.579611060 0.373142030 0.434802540 0.592289320 0.386727100 0.628750260 0.594325430 0.260342710 0.307966660 0.214938710 0.496224020 0.402839300 0.234758160 0.575315600 0.367906210 0.267466460 0.541151670 0.173207790 0.273280270 0.371327390 0.362060580 0.310319950 0.375409870 0.269533640 0.251866420 0.377458740 0.251326040 0.121895630 0.459880560 0.195717230 0.132829740 0.436313710 0.307924840 0.170577330 0.413325010 0.222276590 0.185404350 0.582745950 0.126247650 0.115862920 0.580611660 0.317889580 0.380570610 0.555048110 0.280330880 0.371990470 0.594479830 0.439149960 0.482818820 0.446172820 0.407065430 0.452118160 0.419097010 0.260737230 0.351535590 0.362766100 0.470339020 0.424748400 0.385440300 0.542019740 0.325309020 0.474942400 0.580484500 0.372124950 0.488176230 0.633116250 0.475799400 0.570291460 0.305585340 0.413555290 0.599677050 0.367521300 0.642160440 0.646641860 0.538429610 0.691968040 0.641049840 0.467176010 0.597426950 0.624150040 0.296420550 0.572212670 0.603166200 0.592141950 0.553634620 0.525996250 0.511513430 0.535923070 0.607667510 0.490025310 0.583418800 0.827420870 0.437786130 0.586245940 0.783275290 0.540525320 0.552162420 0.753085510 0.451882830 0.634457750 0.754933810 0.270209040 0.680455660 0.810517660 0.486206560 0.636211060 0.417062080 0.318060310 0.665740330 0.399839060 0.471840640 0.517751250 0.290333960 0.379487590 0.551332380 0.366299440 0.267312450 0.519822910 0.418466390 0.558870040 0.537634150 0.298543110 0.553235310 0.596529090 0.434471160 0.644579000 0.619642560 0.358532240 0.644508020 0.618937520 0.271206030 0.263835640 0.603820220 0.221626800 0.348129660 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) 0.22540739 0.52490921 0.34368143 0.27852631 0.39410775 0.29625961 0.14844253 0.45356774 0.24558379 0.65391378 0.64309670 0.46977987 0.55894560 0.57918262 0.51871040 0.58495081 0.77615473 0.46738086 0.27807283 0.48740425 0.30129265 0.17939076 0.53355738 0.26330606 0.36686357 0.53257815 0.37942129 0.44413518 0.46022810 0.33955762 0.38382868 0.41898419 0.50105506 0.61036741 0.58019722 0.43500027 0.63705944 0.72925966 0.42171166 0.62681056 0.42520001 0.41773692 0.56004444 0.32343863 0.34730771 0.55617629 0.36782194 0.54454153 0.29253523 0.51899206 0.20344815 0.31393024 0.51316973 0.37867074 0.20434669 0.56051988 0.17019724 0.14422350 0.59399069 0.29144357 0.58700188 0.59070819 0.34403150 0.62630323 0.50385243 0.44493695 0.62845535 0.71863456 0.31266260 0.68182290 0.78199481 0.43217229 0.39812085 0.46488277 0.40687437 0.35635380 0.45568829 0.59072606 0.44816433 0.55482896 0.31534390 0.57961106 0.37314203 0.43480254 0.59228932 0.38672710 0.62875026 0.59432543 0.26034271 0.30796666 0.21493871 0.49622402 0.40283930 0.23475816 0.57531560 0.36790621 0.26746646 0.54115167 0.17320779 0.27328027 0.37132739 0.36206058 0.31031995 0.37540987 0.26953364 0.25186642 0.37745874 0.25132604 0.12189563 0.45988056 0.19571723 0.13282974 0.43631371 0.30792484 0.17057733 0.41332501 0.22227659 0.18540435 0.58274595 0.12624765 0.11586292 0.58061166 0.31788958 0.38057061 0.55504811 0.28033088 0.37199047 0.59447983 0.43914996 0.48281882 0.44617282 0.40706543 0.45211816 0.41909701 0.26073723 0.35153559 0.36276610 0.47033902 0.42474840 0.38544030 0.54201974 0.32530902 0.47494240 0.58048450 0.37212495 0.48817623 0.63311625 0.47579940 0.57029146 0.30558534 0.41355529 0.59967705 0.36752130 0.64216044 0.64664186 0.53842961 0.69196804 0.64104984 0.46717601 0.59742695 0.62415004 0.29642055 0.57221267 0.60316620 0.59214195 0.55363462 0.52599625 0.51151343 0.53592307 0.60766751 0.49002531 0.58341880 0.82742087 0.43778613 0.58624594 0.78327529 0.54052532 0.55216242 0.75308551 0.45188283 0.63445775 0.75493381 0.27020904 0.68045566 0.81051766 0.48620656 0.63621106 0.41706208 0.31806031 0.66574033 0.39983906 0.47184064 0.51775125 0.29033396 0.37948759 0.55133238 0.36629944 0.26731245 0.51982291 0.41846639 0.55887004 0.53763415 0.29854311 0.55323531 0.59652909 0.43447116 0.64457900 0.61964256 0.35853224 0.64450802 0.61893752 0.27120603 0.26383564 0.60382022 0.22162680 0.34812966 position of ions in cartesian coordinates (Angst): 6.76222170 10.49818420 5.15522145 8.35578930 7.88215500 4.44389415 4.45327590 9.07135480 3.68375685 19.61741340 12.86193400 7.04669805 16.76836800 11.58365240 7.78065600 17.54852430 15.52309460 7.01071290 8.34218490 9.74808500 4.51938975 5.38172280 10.67114760 3.94959090 11.00590710 10.65156300 5.69131935 13.32405540 9.20456200 5.09336430 11.51486040 8.37968380 7.51582590 18.31102230 11.60394440 6.52500405 19.11178320 14.58519320 6.32567490 18.80431680 8.50400020 6.26605380 16.80133320 6.46877260 5.20961565 16.68528870 7.35643880 8.16812295 8.77605690 10.37984120 3.05172225 9.41790720 10.26339460 5.68006110 6.13040070 11.21039760 2.55295860 4.32670500 11.87981380 4.37165355 17.61005640 11.81416380 5.16047250 18.78909690 10.07704860 6.67405425 18.85366050 14.37269120 4.68993900 20.45468700 15.63989620 6.48258435 11.94362550 9.29765540 6.10311555 10.69061400 9.11376580 8.86089090 13.44492990 11.09657920 4.73015850 17.38833180 7.46284060 6.52203810 17.76867960 7.73454200 9.43125390 17.82976290 5.20685420 4.61949990 6.44816130 9.92448040 6.04258950 7.04274480 11.50631200 5.51859315 8.02399380 10.82303340 2.59811685 8.19840810 7.42654780 5.43090870 9.30959850 7.50819740 4.04300460 7.55599260 7.54917480 3.76989060 3.65686890 9.19761120 2.93575845 3.98489220 8.72627420 4.61887260 5.11731990 8.26650020 3.33414885 5.56213050 11.65491900 1.89371475 3.47588760 11.61223320 4.76834370 11.41711830 11.10096220 4.20496320 11.15971410 11.88959660 6.58724940 14.48456460 8.92345640 6.10598145 13.56354480 8.38194020 3.91105845 10.54606770 7.25532200 7.05508530 12.74245200 7.70880600 8.13029610 9.75927060 9.49884800 8.70726750 11.16374850 9.76352460 9.49674375 14.27398200 11.40582920 4.58378010 12.40665870 11.99354100 5.51281950 19.26481320 12.93283720 8.07644415 20.75904120 12.82099680 7.00764015 17.92280850 12.48300080 4.44630825 17.16638010 12.06332400 8.88212925 16.60903860 10.51992500 7.67270145 16.07769210 12.15335020 7.35037965 17.50256400 16.54841740 6.56679195 17.58737820 15.66550580 8.10787980 16.56487260 15.06171020 6.77824245 19.03373250 15.09867620 4.05313560 20.41366980 16.21035320 7.29309840 19.08633180 8.34124160 4.77090465 19.97220990 7.99678120 7.07760960 15.53253750 5.80667920 5.69231385 16.53997140 7.32598880 4.00968675 15.59468730 8.36932780 8.38305060 16.12902450 5.97086220 8.29852965 17.89587270 8.68942320 9.66868500 18.58927680 7.17064480 9.66762030 18.56812560 5.42412060 3.95753460 18.11460660 4.43253600 5.22194490 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2390 Maximum index for augmentation-charges 1419 (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) : 0.1442490E+04 (-0.4415375E+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 = 15222.52772691 -Hartree energ DENC = -20752.07966587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28370623 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00542198 eigenvalues EBANDS = -1097.08670847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1442.48958900 eV energy without entropy = 1442.49501098 energy(sigma->0) = 1442.49139632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1213115E+04 (-0.1138846E+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 = 15222.52772691 -Hartree energ DENC = -20752.07966587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28370623 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05247847 eigenvalues EBANDS = -2310.25957189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.37462603 eV energy without entropy = 229.32214756 energy(sigma->0) = 229.35713321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5866562E+03 (-0.5827060E+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 = 15222.52772691 -Hartree energ DENC = -20752.07966587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28370623 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2896.87491968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.28160442 eV energy without entropy = -357.29320023 energy(sigma->0) = -357.28546969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6872180E+02 (-0.6838990E+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 = 15222.52772691 -Hartree energ DENC = -20752.07966587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28370623 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2965.59671676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.00340150 eV energy without entropy = -426.01499731 energy(sigma->0) = -426.00726677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1596272E+01 (-0.1592864E+01) number of electron 183.9999960 magnetization augmentation part 8.2824864 magnetization Broyden mixing: rms(total) = 0.42644E+01 rms(broyden)= 0.42619E+01 rms(prec ) = 0.44262E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -20752.07966587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.28370623 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2967.19298829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.59967303 eV energy without entropy = -427.61126884 energy(sigma->0) = -427.60353830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4575414E+02 (-0.1513400E+02) number of electron 183.9999967 magnetization augmentation part 6.3207410 magnetization Broyden mixing: rms(total) = 0.20975E+01 rms(broyden)= 0.20966E+01 rms(prec ) = 0.21343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 1.1151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21179.76804674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.37099419 PAW double counting = 10063.81347942 -9918.24778413 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2513.79520043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.84552938 eV energy without entropy = -381.85712519 energy(sigma->0) = -381.84939465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3238482E+01 (-0.1217903E+01) number of electron 183.9999968 magnetization augmentation part 6.0722162 magnetization Broyden mixing: rms(total) = 0.10446E+01 rms(broyden)= 0.10444E+01 rms(prec ) = 0.10699E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 1.2693 1.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21308.10669550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.67978131 PAW double counting = 14731.83999858 -14586.87120014 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2388.92996017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.60704761 eV energy without entropy = -378.61864342 energy(sigma->0) = -378.61091288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1468940E+01 (-0.1834136E+00) number of electron 183.9999967 magnetization augmentation part 6.1344966 magnetization Broyden mixing: rms(total) = 0.42336E+00 rms(broyden)= 0.42333E+00 rms(prec ) = 0.44174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4817 2.2917 1.0767 1.0767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21386.11134600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.82004386 PAW double counting = 17037.61442357 -16892.89079148 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2313.35146569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.13810743 eV energy without entropy = -377.14970324 energy(sigma->0) = -377.14197270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5531093E+00 (-0.5677833E-01) number of electron 183.9999968 magnetization augmentation part 6.1143187 magnetization Broyden mixing: rms(total) = 0.90476E-01 rms(broyden)= 0.90418E-01 rms(prec ) = 0.11079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 2.2775 1.0412 1.0412 1.3091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21470.30063584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.89086185 PAW double counting = 18683.26693979 -18538.80531735 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2232.41787489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.58499812 eV energy without entropy = -376.59659393 energy(sigma->0) = -376.58886339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5794220E-01 (-0.8966706E-02) number of electron 183.9999968 magnetization augmentation part 6.1057951 magnetization Broyden mixing: rms(total) = 0.61800E-01 rms(broyden)= 0.61780E-01 rms(prec ) = 0.78950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 2.1814 1.7576 1.0898 1.0898 0.8552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21493.38761094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.41276389 PAW double counting = 18705.31431855 -18560.80470239 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2209.84285336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.52705593 eV energy without entropy = -376.53865174 energy(sigma->0) = -376.53092120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3142733E-01 (-0.2054437E-02) number of electron 183.9999968 magnetization augmentation part 6.1030239 magnetization Broyden mixing: rms(total) = 0.36139E-01 rms(broyden)= 0.36133E-01 rms(prec ) = 0.52504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 2.3707 2.3707 0.9728 0.9728 1.1082 1.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21512.76916308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.74495925 PAW double counting = 18702.38795412 -18557.81667801 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2190.82372918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.49562859 eV energy without entropy = -376.50722440 energy(sigma->0) = -376.49949386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1855772E-01 (-0.1510174E-02) number of electron 183.9999968 magnetization augmentation part 6.1017088 magnetization Broyden mixing: rms(total) = 0.18547E-01 rms(broyden)= 0.18542E-01 rms(prec ) = 0.31980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 3.0232 2.4794 1.1260 1.1260 1.0070 0.9942 0.9942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21535.38118189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.10530689 PAW double counting = 18686.22342179 -18541.60328816 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2168.60235781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.47707087 eV energy without entropy = -376.48866668 energy(sigma->0) = -376.48093614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1684334E-03 (-0.1236842E-02) number of electron 183.9999968 magnetization augmentation part 6.1003927 magnetization Broyden mixing: rms(total) = 0.13905E-01 rms(broyden)= 0.13901E-01 rms(prec ) = 0.21937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5995 3.3928 2.5121 1.5461 1.1815 1.0472 1.0472 1.0346 1.0346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21553.20589321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.33678604 PAW double counting = 18667.43118975 -18522.78386459 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2151.03614874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.47690244 eV energy without entropy = -376.48849825 energy(sigma->0) = -376.48076771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1597319E-01 (-0.9073592E-03) number of electron 183.9999968 magnetization augmentation part 6.0981007 magnetization Broyden mixing: rms(total) = 0.82655E-02 rms(broyden)= 0.82586E-02 rms(prec ) = 0.12345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7276 4.5016 2.5109 2.2255 1.0382 1.0382 1.1961 0.9312 1.0533 1.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21568.27494981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44703277 PAW double counting = 18645.35719988 -18500.70347171 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2136.09971507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.49287563 eV energy without entropy = -376.50447144 energy(sigma->0) = -376.49674090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8248746E-02 (-0.3704892E-03) number of electron 183.9999968 magnetization augmentation part 6.0987104 magnetization Broyden mixing: rms(total) = 0.71388E-02 rms(broyden)= 0.71348E-02 rms(prec ) = 0.89908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6934 4.9220 2.5372 2.3842 1.0940 1.0940 1.1005 1.1005 1.0571 0.8558 0.7891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21576.00983841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49303887 PAW double counting = 18638.03767463 -18493.37814118 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.42488659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.50112437 eV energy without entropy = -376.51272018 energy(sigma->0) = -376.50498964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6848729E-02 (-0.7558545E-04) number of electron 183.9999968 magnetization augmentation part 6.0989670 magnetization Broyden mixing: rms(total) = 0.51144E-02 rms(broyden)= 0.51130E-02 rms(prec ) = 0.65248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7815 5.7965 2.6900 2.4391 1.2483 0.8943 1.1188 1.1188 1.0144 1.0144 1.1311 1.1311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21578.42945233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50092272 PAW double counting = 18643.28991630 -18498.63051947 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2126.01986863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.50797310 eV energy without entropy = -376.51956891 energy(sigma->0) = -376.51183837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7876734E-02 (-0.3620588E-04) number of electron 183.9999968 magnetization augmentation part 6.0987120 magnetization Broyden mixing: rms(total) = 0.28880E-02 rms(broyden)= 0.28874E-02 rms(prec ) = 0.39713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7780 6.1915 2.8474 2.3705 1.1612 1.1612 1.4194 1.2252 1.2252 0.9610 0.9610 0.9059 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21580.54701218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50072873 PAW double counting = 18652.32143876 -18507.66075446 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.91127900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51584983 eV energy without entropy = -376.52744564 energy(sigma->0) = -376.51971510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6013958E-02 (-0.2852907E-04) number of electron 183.9999968 magnetization augmentation part 6.0986143 magnetization Broyden mixing: rms(total) = 0.19081E-02 rms(broyden)= 0.19079E-02 rms(prec ) = 0.26903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9018 6.9532 3.4495 2.3324 2.3324 1.0856 1.0856 1.2273 1.2273 0.8842 1.0664 1.0664 1.0062 1.0062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21581.41122493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49345484 PAW double counting = 18656.58516975 -18511.92391980 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.04637196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.52186379 eV energy without entropy = -376.53345960 energy(sigma->0) = -376.52572906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6079461E-02 (-0.4616365E-04) number of electron 183.9999968 magnetization augmentation part 6.0984143 magnetization Broyden mixing: rms(total) = 0.13245E-02 rms(broyden)= 0.13241E-02 rms(prec ) = 0.16281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8812 7.2813 3.6928 2.4139 2.4139 1.1539 1.1539 1.1850 1.1850 1.0392 0.9053 1.0125 1.0125 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.25149138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48611893 PAW double counting = 18660.91762840 -18516.25688808 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.20433943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.52794325 eV energy without entropy = -376.53953906 energy(sigma->0) = -376.53180852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1088116E-02 (-0.3332698E-05) number of electron 183.9999968 magnetization augmentation part 6.0983978 magnetization Broyden mixing: rms(total) = 0.10915E-02 rms(broyden)= 0.10913E-02 rms(prec ) = 0.13235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8998 7.5179 4.0537 2.4987 2.4987 1.4315 1.4315 1.0129 1.0129 1.1028 1.1028 0.9888 0.9888 1.0624 0.8966 0.8966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.37612992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48312110 PAW double counting = 18659.35342178 -18514.69225011 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.07822252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.52903137 eV energy without entropy = -376.54062718 energy(sigma->0) = -376.53289664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1200441E-02 (-0.5511430E-05) number of electron 183.9999968 magnetization augmentation part 6.0985702 magnetization Broyden mixing: rms(total) = 0.60867E-03 rms(broyden)= 0.60840E-03 rms(prec ) = 0.77681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9406 7.9799 4.6354 2.5372 2.5372 1.7318 1.0691 1.0691 1.3032 1.3032 1.0826 1.0826 0.8865 0.9728 0.9728 0.9430 0.9430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.42478140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47946507 PAW double counting = 18657.58235967 -18512.92068229 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.02762117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53023181 eV energy without entropy = -376.54182762 energy(sigma->0) = -376.53409708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6494611E-03 (-0.2296912E-05) number of electron 183.9999968 magnetization augmentation part 6.0985076 magnetization Broyden mixing: rms(total) = 0.44350E-03 rms(broyden)= 0.44336E-03 rms(prec ) = 0.54203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9634 8.2752 4.9351 2.6589 2.6589 2.0296 1.2230 1.2230 1.0562 1.0562 1.2884 1.1138 1.1138 0.9822 0.9822 0.8917 0.9451 0.9451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.51550609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47977371 PAW double counting = 18656.87902372 -18512.21776161 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.93743932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53088127 eV energy without entropy = -376.54247708 energy(sigma->0) = -376.53474654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2871164E-03 (-0.9990101E-06) number of electron 183.9999968 magnetization augmentation part 6.0984592 magnetization Broyden mixing: rms(total) = 0.35124E-03 rms(broyden)= 0.35114E-03 rms(prec ) = 0.41229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9650 8.2899 5.3242 2.6191 2.6191 1.9750 1.9750 1.1056 1.1056 1.1392 1.1392 1.1972 1.1972 0.9586 0.9586 0.9595 0.9595 0.9240 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.56181495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47995543 PAW double counting = 18656.79513021 -18512.13399655 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.89147084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53116839 eV energy without entropy = -376.54276420 energy(sigma->0) = -376.53503366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1495014E-03 (-0.5241513E-06) number of electron 183.9999968 magnetization augmentation part 6.0984398 magnetization Broyden mixing: rms(total) = 0.18466E-03 rms(broyden)= 0.18460E-03 rms(prec ) = 0.23332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9853 8.5164 5.5051 3.1772 2.5143 2.1078 1.8856 1.1930 1.1930 1.1310 1.1310 1.3222 1.1045 1.1045 1.1304 0.9639 0.9639 0.9203 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.58142447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48024986 PAW double counting = 18657.54236338 -18512.88135271 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.87218226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53131789 eV energy without entropy = -376.54291370 energy(sigma->0) = -376.53518316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9514073E-04 (-0.4298558E-06) number of electron 183.9999968 magnetization augmentation part 6.0984402 magnetization Broyden mixing: rms(total) = 0.12968E-03 rms(broyden)= 0.12960E-03 rms(prec ) = 0.15726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0112 8.6021 5.9750 3.5154 2.4089 2.4089 1.8625 1.8625 1.1426 1.1426 1.1189 1.1189 0.9724 0.9724 1.1079 1.1079 1.1251 0.9742 0.9742 0.9581 0.8738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.59508491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48027375 PAW double counting = 18657.25041640 -18512.58934908 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.85869751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53141303 eV energy without entropy = -376.54300884 energy(sigma->0) = -376.53527830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3658262E-04 (-0.1863737E-06) number of electron 183.9999968 magnetization augmentation part 6.0984419 magnetization Broyden mixing: rms(total) = 0.10702E-03 rms(broyden)= 0.10698E-03 rms(prec ) = 0.12417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9967 8.6633 6.1847 3.8141 2.4727 2.4727 1.5921 1.2566 1.2566 1.3850 1.3850 1.1010 1.1010 1.1921 1.1921 0.9776 0.9776 1.0949 1.0949 0.8977 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.59624728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48012973 PAW double counting = 18657.06357022 -18512.40247215 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.85745845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53144961 eV energy without entropy = -376.54304542 energy(sigma->0) = -376.53531488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2153128E-04 (-0.9836580E-07) number of electron 183.9999968 magnetization augmentation part 6.0984430 magnetization Broyden mixing: rms(total) = 0.73789E-04 rms(broyden)= 0.73774E-04 rms(prec ) = 0.85250E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0406 8.6299 6.5298 3.8873 2.5418 2.5418 2.0159 2.0159 1.9769 1.1461 1.1461 1.1310 1.1310 1.1420 1.1420 0.9815 0.9815 1.1670 1.0995 0.9217 0.9217 0.9528 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.60384215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48017378 PAW double counting = 18657.22279768 -18512.56170123 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.84992754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53147114 eV energy without entropy = -376.54306695 energy(sigma->0) = -376.53533641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1721036E-04 (-0.9410796E-07) number of electron 183.9999968 magnetization augmentation part 6.0984256 magnetization Broyden mixing: rms(total) = 0.11416E-03 rms(broyden)= 0.11413E-03 rms(prec ) = 0.11993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0239 8.7369 6.7503 4.2589 2.7059 2.7059 2.0727 1.3158 1.3158 1.4393 1.4393 1.4757 1.1208 1.1208 1.1406 1.1406 1.1521 0.9803 0.9803 0.9698 0.9698 0.8882 0.9345 0.9345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.60970809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48026540 PAW double counting = 18657.28030323 -18512.61922775 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.84414946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53148835 eV energy without entropy = -376.54308416 energy(sigma->0) = -376.53535362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5205638E-05 (-0.3583406E-07) number of electron 183.9999968 magnetization augmentation part 6.0984256 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.52772691 -Hartree energ DENC = -21582.60740918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48007943 PAW double counting = 18657.15800354 -18512.49687529 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.84632037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53149356 eV energy without entropy = -376.54308937 energy(sigma->0) = -376.53535883 -------------------------------------------------------------------------------------------------------- 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 -57.4939 2 -57.4865 3 -57.9615 4 -57.9421 5 -57.2593 6 -58.0030 7 -93.0371 8 -93.4301 9 -93.1835 10 -93.2213 11 -93.0371 12 -93.0812 13 -93.8205 14 -93.2457 15 -92.8161 16 -92.8870 17 -79.3622 18 -79.6278 19 -80.4334 20 -80.2348 21 -80.0432 22 -79.9828 23 -80.4736 24 -80.1108 25 -72.3039 26 -72.5012 27 -71.5452 28 -71.9905 29 -72.4313 30 -72.2513 31 -41.7034 32 -41.5525 33 -43.3757 34 -41.2700 35 -41.2506 36 -41.3691 37 -41.7713 38 -41.8123 39 -41.7483 40 -44.6710 41 -44.6026 42 -38.9202 43 -40.5131 44 -39.1799 45 -40.6569 46 -39.3518 47 -39.6918 48 -43.0630 49 -43.0323 50 -43.9833 51 -41.5374 52 -42.0234 53 -41.5867 54 -43.6566 55 -40.2849 56 -41.2479 57 -41.9372 58 -41.5420 59 -41.5938 60 -41.4979 61 -44.6803 62 -44.2992 63 -39.7370 64 -39.6301 65 -39.7507 66 -39.7394 67 -39.6440 68 -39.8965 69 -43.3888 70 -43.0647 71 -42.9810 72 -42.9370 E-fermi : -3.8448 XC(G=0): -1.0292 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9907 2.00000 2 -24.8980 2.00000 3 -24.6501 2.00000 4 -24.4293 2.00000 5 -24.1957 2.00000 6 -24.0449 2.00000 7 -23.9835 2.00000 8 -23.5320 2.00000 9 -20.7050 2.00000 10 -20.6624 2.00000 11 -20.3670 2.00000 12 -20.2645 2.00000 13 -19.4542 2.00000 14 -18.8040 2.00000 15 -17.2571 2.00000 16 -17.0718 2.00000 17 -16.7346 2.00000 18 -16.5755 2.00000 19 -16.3258 2.00000 20 -15.9803 2.00000 21 -13.8029 2.00000 22 -13.5911 2.00000 23 -13.4045 2.00000 24 -13.2856 2.00000 25 -13.0519 2.00000 26 -12.7789 2.00000 27 -12.6567 2.00000 28 -12.4792 2.00000 29 -12.2086 2.00000 30 -12.1506 2.00000 31 -11.9535 2.00000 32 -11.6570 2.00000 33 -11.6220 2.00000 34 -11.3435 2.00000 35 -11.2658 2.00000 36 -11.1297 2.00000 37 -10.5678 2.00000 38 -10.3248 2.00000 39 -10.2137 2.00000 40 -9.9992 2.00000 41 -9.9782 2.00000 42 -9.9668 2.00000 43 -9.7958 2.00000 44 -9.7524 2.00000 45 -9.6166 2.00000 46 -9.5747 2.00000 47 -9.4878 2.00000 48 -9.4660 2.00000 49 -9.3613 2.00000 50 -9.3059 2.00000 51 -9.2179 2.00000 52 -9.1321 2.00000 53 -9.0704 2.00000 54 -9.0565 2.00000 55 -8.8984 2.00000 56 -8.8357 2.00000 57 -8.6688 2.00000 58 -8.6450 2.00000 59 -8.6384 2.00000 60 -8.5247 2.00000 61 -8.4035 2.00000 62 -8.2267 2.00000 63 -8.2052 2.00000 64 -8.1490 2.00000 65 -8.1005 2.00000 66 -7.9889 2.00000 67 -7.8869 2.00000 68 -7.8134 2.00000 69 -7.7890 2.00000 70 -7.7078 2.00000 71 -7.5930 2.00000 72 -7.4065 2.00000 73 -7.3590 2.00000 74 -7.2417 2.00000 75 -7.1835 2.00000 76 -7.1209 2.00000 77 -7.1082 2.00000 78 -7.0251 2.00000 79 -6.9337 2.00000 80 -6.6467 2.00000 81 -6.6065 2.00000 82 -6.5475 2.00000 83 -6.4289 2.00000 84 -6.2219 2.00000 85 -6.0566 2.00000 86 -5.9430 2.00000 87 -5.8585 2.00000 88 -5.5882 2.00000 89 -5.5408 2.00000 90 -5.5069 2.00000 91 -5.3151 2.00000 92 -4.0132 2.00000 93 -1.7563 -0.00000 94 -0.8355 -0.00000 95 -0.7697 -0.00000 96 -0.4820 -0.00000 97 -0.3274 -0.00000 98 -0.2099 -0.00000 99 -0.1475 -0.00000 100 -0.0583 -0.00000 101 0.0443 -0.00000 102 0.1041 -0.00000 103 0.1697 -0.00000 104 0.2029 -0.00000 105 0.2409 -0.00000 106 0.3156 -0.00000 107 0.3845 -0.00000 108 0.4234 -0.00000 109 0.4604 -0.00000 110 0.4836 -0.00000 111 0.5366 -0.00000 112 0.5985 -0.00000 113 0.6548 -0.00000 114 0.6917 -0.00000 115 0.7271 -0.00000 116 0.7486 -0.00000 117 0.7627 -0.00000 118 0.7888 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0.076 0.178 -0.008 0.011 0.028 -0.001 -3.157 1.375 -0.058 -0.144 0.015 -0.006 -0.016 0.001 0.076 -0.058 1.591 -0.005 -0.010 0.138 -0.003 0.005 0.178 -0.144 -0.005 1.598 0.014 -0.003 0.134 -0.000 -0.008 0.015 -0.010 0.014 1.639 0.005 -0.001 0.127 0.011 -0.006 0.138 -0.003 0.005 0.012 -0.001 0.001 0.028 -0.016 -0.003 0.134 -0.001 -0.001 0.011 -0.000 -0.001 0.001 0.005 -0.000 0.127 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 4480.03586 4693.12667 6049.35284 529.72652 -563.49367 1130.45685 Hartree 6458.81206 6826.64551 8297.14954 506.34844 -475.39185 1088.30012 E(xc) -721.26262 -722.11052 -722.04368 0.21183 -0.41911 -0.32155 Local -12916.30441-13510.16152-16322.02672 -1038.20787 1013.24619 -2220.19840 n-local -66.24469 -59.56999 -59.32047 -3.70743 2.91198 0.35019 augment 10.86990 10.58040 9.39989 0.07699 1.43927 -0.15281 Kinetic 2736.26539 2730.72934 2717.35761 5.78052 17.21152 6.64606 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.0657621 -17.9973658 -17.3682522 0.2290032 -4.4956691 5.0804527 in kB -0.9018055 -3.2038857 -3.0918911 0.0407671 -0.8003177 0.9044207 external PRESSURE = -2.3991941 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 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-0.042367 0.029809 8.19841 7.42655 5.43091 -0.016465 -0.016381 0.030843 9.30960 7.50820 4.04300 -0.003592 0.033464 -0.006297 7.55599 7.54917 3.76989 -0.058868 -0.140862 -0.066194 3.65687 9.19761 2.93576 -0.039427 -0.038031 -0.035827 3.98489 8.72627 4.61887 -0.006139 -0.003260 0.009883 5.11732 8.26650 3.33415 0.010245 0.026584 -0.004898 5.56213 11.65492 1.89371 0.209670 -0.140071 0.202478 3.47589 11.61223 4.76834 0.277605 0.126078 -0.137813 11.41712 11.10096 4.20496 -1.216148 -0.559822 1.439451 11.15971 11.88960 6.58725 0.088196 -0.304109 0.043426 14.48456 8.92346 6.10598 -0.595797 -0.270174 -0.827822 13.56354 8.38194 3.91106 -0.484100 -0.318956 -0.537114 10.54607 7.25532 7.05509 0.490576 0.657291 0.273100 12.74245 7.70881 8.13030 -0.319379 0.409085 -0.391294 9.75927 9.49885 8.70727 -0.159059 -0.161675 -0.128085 11.16375 9.76352 9.49674 0.198517 -0.248665 -0.168575 14.27398 11.40583 4.58378 7.523795 3.375550 -0.721990 12.40666 11.99354 5.51282 3.463814 -2.308234 -1.747442 19.26481 12.93284 8.07644 0.436713 0.139190 0.714054 20.75904 12.82100 7.00764 -1.400409 -0.337184 -0.111904 17.92281 12.48300 4.44631 -0.547274 -1.292810 1.624652 17.16638 12.06332 8.88213 -1.439171 -1.742921 -2.717795 16.60904 10.51992 7.67270 -0.647012 -0.401790 0.847474 16.07769 12.15335 7.35038 -3.416003 2.446071 -1.470620 17.50256 16.54842 6.56679 0.228549 -0.465585 0.084273 17.58738 15.66551 8.10788 0.026048 -0.084850 -0.136334 16.56487 15.06171 6.77824 0.449966 -0.125771 0.023436 19.03373 15.09868 4.05314 -0.095937 -0.366853 0.540813 20.41367 16.21035 7.29310 0.066855 -0.498014 -0.805164 19.08633 8.34124 4.77090 -0.061339 0.132540 0.492149 19.97221 7.99678 7.07761 -0.248332 -0.066477 -0.210586 15.53254 5.80668 5.69231 0.273727 0.167783 -0.021683 16.53997 7.32599 4.00969 0.020840 -0.054732 0.098727 15.59469 8.36933 8.38305 0.118006 -0.158142 -0.184837 16.12902 5.97086 8.29853 0.139952 0.090314 0.039379 17.89587 8.68942 9.66869 0.172689 1.087955 0.389847 18.58928 7.17064 9.66762 -0.216726 0.189938 -0.108136 18.56813 5.42412 3.95753 0.063661 0.063214 -0.067506 18.11461 4.43254 5.22194 -0.080582 0.119894 -0.076804 ----------------------------------------------------------------------------------- total drift: -0.008727 0.030751 -0.004605 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -376.5314935584 eV energy without entropy= -376.5430893691 energy(sigma->0) = -376.53535883 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.506 0.013 2.192 2 0.672 1.507 0.017 2.196 3 0.672 1.506 0.017 2.195 4 0.668 1.455 0.013 2.135 5 0.672 1.481 0.018 2.170 6 0.668 1.468 0.016 2.152 7 0.671 0.964 0.331 1.966 8 0.675 0.972 0.326 1.973 9 0.673 0.965 0.294 1.932 10 0.680 0.923 0.199 1.801 11 0.673 0.955 0.228 1.856 12 0.675 1.005 0.396 2.076 13 0.668 0.902 0.280 1.850 14 0.668 0.944 0.270 1.881 15 0.677 0.972 0.235 1.884 16 0.679 0.972 0.230 1.881 17 1.245 2.944 0.010 4.199 18 1.240 2.968 0.006 4.214 19 1.242 2.949 0.010 4.201 20 1.246 2.943 0.010 4.199 21 1.243 2.977 0.010 4.229 22 1.237 3.002 0.005 4.243 23 1.239 2.949 0.009 4.198 24 1.249 2.908 0.010 4.166 25 0.973 2.233 0.007 3.213 26 0.971 2.210 0.014 3.196 27 0.992 2.097 0.013 3.103 28 0.974 2.169 0.006 3.148 29 0.963 2.254 0.014 3.231 30 0.964 2.230 0.014 3.208 31 0.159 0.002 0.000 0.162 32 0.157 0.002 0.000 0.160 33 0.147 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 0.163 0.002 0.000 0.165 37 0.162 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 0.152 0.006 0.000 0.158 41 0.153 0.006 0.000 0.159 42 0.138 0.001 0.000 0.138 43 0.146 0.001 0.000 0.146 44 0.144 0.001 0.000 0.145 45 0.152 0.001 0.000 0.153 46 0.146 0.001 0.000 0.146 47 0.147 0.001 0.000 0.147 48 0.161 0.004 0.000 0.165 49 0.159 0.004 0.000 0.163 50 0.201 0.007 0.000 0.209 51 0.097 0.001 0.000 0.098 52 0.162 0.002 0.000 0.165 53 0.149 0.002 0.000 0.151 54 0.134 0.004 0.000 0.139 55 0.136 0.001 0.000 0.137 56 0.164 0.002 0.000 0.167 57 0.187 0.003 0.000 0.191 58 0.158 0.002 0.000 0.160 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.150 0.005 0.000 0.155 62 0.149 0.005 0.000 0.155 63 0.148 0.001 0.000 0.149 64 0.151 0.001 0.000 0.151 65 0.149 0.001 0.000 0.150 66 0.151 0.001 0.000 0.151 67 0.150 0.001 0.000 0.151 68 0.151 0.001 0.000 0.151 69 0.167 0.004 0.000 0.172 70 0.159 0.004 0.000 0.163 71 0.162 0.004 0.000 0.166 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.03 55.43 3.03 91.49 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 681.920 User time (sec): 602.759 System time (sec): 79.162 Elapsed time (sec): 683.913 Maximum memory used (kb): 1290072. Average memory used (kb): N/A Minor page faults: 360693 Major page faults: 0 Voluntary context switches: 12308