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 03:00:21 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73 27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.568- 5 1.10 56 0.532 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210303710 0.527763010 0.318239910 0.262254360 0.397573810 0.269447350 0.132059640 0.456537850 0.219545960 0.650000070 0.638134670 0.494395410 0.553701380 0.580487940 0.496344160 0.599960480 0.775196510 0.494250240 0.264215520 0.490750810 0.276437310 0.163612540 0.536236770 0.237266430 0.355654450 0.539998070 0.352527740 0.444660570 0.475357270 0.352962220 0.370032870 0.422844380 0.476976280 0.610591260 0.574299650 0.446674990 0.647543480 0.724740830 0.449516980 0.640745870 0.421604500 0.442942450 0.575840390 0.320231560 0.372470320 0.570708840 0.366097900 0.567529500 0.276783440 0.523749180 0.178559440 0.304175960 0.511076350 0.347363230 0.188098040 0.562086550 0.142967440 0.128265050 0.597337390 0.264274800 0.607956960 0.582578280 0.337003430 0.630206680 0.499514620 0.470815720 0.643324350 0.713927340 0.339059200 0.695147960 0.766136060 0.465200460 0.390341590 0.477046260 0.394205940 0.340899290 0.460654710 0.562354550 0.466242440 0.555325120 0.358485310 0.595380560 0.369454720 0.461017730 0.605925510 0.384863750 0.654461720 0.610854400 0.257519290 0.335155170 0.198685010 0.499148780 0.376711490 0.218152860 0.578599420 0.342403520 0.251285070 0.543987250 0.147858410 0.257092610 0.374568300 0.335271160 0.293972060 0.378536490 0.242687180 0.235481020 0.380495720 0.224736410 0.105548870 0.462747090 0.169482820 0.116517550 0.438805940 0.281725970 0.154453570 0.416722340 0.195923070 0.169590760 0.585195560 0.099781130 0.099870390 0.584975320 0.290303140 0.372077100 0.559967580 0.262676830 0.354552760 0.598847640 0.413610090 0.468878770 0.423239450 0.405767600 0.446932830 0.457950380 0.256258810 0.338578070 0.373702030 0.436649960 0.409531540 0.388603420 0.516181570 0.309286120 0.477137060 0.551377640 0.356903040 0.491067180 0.606337580 0.489642210 0.569989790 0.313350330 0.472008610 0.577428850 0.418487560 0.645793420 0.639598710 0.567461750 0.684052470 0.619367870 0.481952080 0.620405700 0.624816940 0.315042950 0.553663850 0.570603530 0.568460120 0.532026330 0.543139910 0.464468260 0.539033200 0.630266710 0.484945900 0.599206840 0.825621600 0.464860460 0.602016820 0.780710870 0.567195740 0.567887120 0.751047800 0.479086820 0.651277200 0.751347440 0.301096150 0.695510830 0.801146520 0.509857420 0.652266590 0.416583380 0.346190610 0.679932020 0.401244300 0.497734940 0.534061870 0.288224480 0.405326910 0.567657250 0.363067220 0.292893910 0.533503610 0.415471880 0.573788210 0.553541740 0.296648500 0.579191470 0.612508650 0.433471560 0.669365160 0.632960590 0.355791330 0.667591620 0.635463660 0.268577210 0.290891460 0.620379590 0.219714420 0.376372590 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) 0.21030371 0.52776301 0.31823991 0.26225436 0.39757381 0.26944735 0.13205964 0.45653785 0.21954596 0.65000007 0.63813467 0.49439541 0.55370138 0.58048794 0.49634416 0.59996048 0.77519651 0.49425024 0.26421552 0.49075081 0.27643731 0.16361254 0.53623677 0.23726643 0.35565445 0.53999807 0.35252774 0.44466057 0.47535727 0.35296222 0.37003287 0.42284438 0.47697628 0.61059126 0.57429965 0.44667499 0.64754348 0.72474083 0.44951698 0.64074587 0.42160450 0.44294245 0.57584039 0.32023156 0.37247032 0.57070884 0.36609790 0.56752950 0.27678344 0.52374918 0.17855944 0.30417596 0.51107635 0.34736323 0.18809804 0.56208655 0.14296744 0.12826505 0.59733739 0.26427480 0.60795696 0.58257828 0.33700343 0.63020668 0.49951462 0.47081572 0.64332435 0.71392734 0.33905920 0.69514796 0.76613606 0.46520046 0.39034159 0.47704626 0.39420594 0.34089929 0.46065471 0.56235455 0.46624244 0.55532512 0.35848531 0.59538056 0.36945472 0.46101773 0.60592551 0.38486375 0.65446172 0.61085440 0.25751929 0.33515517 0.19868501 0.49914878 0.37671149 0.21815286 0.57859942 0.34240352 0.25128507 0.54398725 0.14785841 0.25709261 0.37456830 0.33527116 0.29397206 0.37853649 0.24268718 0.23548102 0.38049572 0.22473641 0.10554887 0.46274709 0.16948282 0.11651755 0.43880594 0.28172597 0.15445357 0.41672234 0.19592307 0.16959076 0.58519556 0.09978113 0.09987039 0.58497532 0.29030314 0.37207710 0.55996758 0.26267683 0.35455276 0.59884764 0.41361009 0.46887877 0.42323945 0.40576760 0.44693283 0.45795038 0.25625881 0.33857807 0.37370203 0.43664996 0.40953154 0.38860342 0.51618157 0.30928612 0.47713706 0.55137764 0.35690304 0.49106718 0.60633758 0.48964221 0.56998979 0.31335033 0.47200861 0.57742885 0.41848756 0.64579342 0.63959871 0.56746175 0.68405247 0.61936787 0.48195208 0.62040570 0.62481694 0.31504295 0.55366385 0.57060353 0.56846012 0.53202633 0.54313991 0.46446826 0.53903320 0.63026671 0.48494590 0.59920684 0.82562160 0.46486046 0.60201682 0.78071087 0.56719574 0.56788712 0.75104780 0.47908682 0.65127720 0.75134744 0.30109615 0.69551083 0.80114652 0.50985742 0.65226659 0.41658338 0.34619061 0.67993202 0.40124430 0.49773494 0.53406187 0.28822448 0.40532691 0.56765725 0.36306722 0.29289391 0.53350361 0.41547188 0.57378821 0.55354174 0.29664850 0.57919147 0.61250865 0.43347156 0.66936516 0.63296059 0.35579133 0.66759162 0.63546366 0.26857721 0.29089146 0.62037959 0.21971442 0.37637259 position of ions in cartesian coordinates (Angst): 6.30911130 10.55526020 4.77359865 7.86763080 7.95147620 4.04171025 3.96178920 9.13075700 3.29318940 19.50000210 12.76269340 7.41593115 16.61104140 11.60975880 7.44516240 17.99881440 15.50393020 7.41375360 7.92646560 9.81501620 4.14655965 4.90837620 10.72473540 3.55899645 10.66963350 10.79996140 5.28791610 13.33981710 9.50714540 5.29443330 11.10098610 8.45688760 7.15464420 18.31773780 11.48599300 6.70012485 19.42630440 14.49481660 6.74275470 19.22237610 8.43209000 6.64413675 17.27521170 6.40463120 5.58705480 17.12126520 7.32195800 8.51294250 8.30350320 10.47498360 2.67839160 9.12527880 10.22152700 5.21044845 5.64294120 11.24173100 2.14451160 3.84795150 11.94674780 3.96412200 18.23870880 11.65156560 5.05505145 18.90620040 9.99029240 7.06223580 19.29973050 14.27854680 5.08588800 20.85443880 15.32272120 6.97800690 11.71024770 9.54092520 5.91308910 10.22697870 9.21309420 8.43531825 13.98727320 11.10650240 5.37727965 17.86141680 7.38909440 6.91526595 18.17776530 7.69727500 9.81692580 18.32563200 5.15038580 5.02732755 5.96055030 9.98297560 5.65067235 6.54458580 11.57198840 5.13605280 7.53855210 10.87974500 2.21787615 7.71277830 7.49136600 5.02906740 8.81916180 7.57072980 3.64030770 7.06443060 7.60991440 3.37104615 3.16646610 9.25494180 2.54224230 3.49552650 8.77611880 4.22588955 4.63360710 8.33444680 2.93884605 5.08772280 11.70391120 1.49671695 2.99611170 11.69950640 4.35454710 11.16231300 11.19935160 3.94015245 10.63658280 11.97695280 6.20415135 14.06636310 8.46478900 6.08651400 13.40798490 9.15900760 3.84388215 10.15734210 7.47404060 6.54974940 12.28594620 7.77206840 7.74272355 9.27858360 9.54274120 8.27066460 10.70709120 9.82134360 9.09506370 14.68926630 11.39979580 4.70025495 14.16025830 11.54857700 6.27731340 19.37380260 12.79197420 8.51192625 20.52157410 12.38735740 7.22928120 18.61217100 12.49633880 4.72564425 16.60991550 11.41207060 8.52690180 15.96078990 10.86279820 6.96702390 16.17099600 12.60533420 7.27418850 17.97620520 16.51243200 6.97290690 18.06050460 15.61421740 8.50793610 17.03661360 15.02095600 7.18630230 19.53831600 15.02694880 4.51644225 20.86532490 16.02293040 7.64786130 19.56799770 8.33166760 5.19285915 20.39796060 8.02488600 7.46602410 16.02185610 5.76448960 6.07990365 17.02971750 7.26134440 4.39340865 16.00510830 8.30943760 8.60682315 16.60625220 5.93297000 8.68787205 18.37525950 8.66943120 10.04047740 18.98881770 7.11582660 10.01387430 19.06390980 5.37154420 4.36337190 18.61138770 4.39428840 5.64558885 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2386 Maximum index for augmentation-charges 1429 (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) : 0.1449564E+04 (-0.4420108E+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 = 14404.11693039 -Hartree energ DENC = -19921.91579279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94672754 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01005765 eigenvalues EBANDS = -1102.44377105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.56410392 eV energy without entropy = 1449.55404627 energy(sigma->0) = 1449.56075137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224245E+04 (-0.1149567E+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 = 14404.11693039 -Hartree energ DENC = -19921.91579279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94672754 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05510885 eigenvalues EBANDS = -2326.73342892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.31949726 eV energy without entropy = 225.26438840 energy(sigma->0) = 225.30112764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5876950E+03 (-0.5843759E+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 = 14404.11693039 -Hartree energ DENC = -19921.91579279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94672754 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02181870 eigenvalues EBANDS = -2914.39515312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.37551710 eV energy without entropy = -362.39733580 energy(sigma->0) = -362.38279000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7093271E+02 (-0.7067184E+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 = 14404.11693039 -Hartree energ DENC = -19921.91579279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94672754 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924319 eigenvalues EBANDS = -2985.34529097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30823046 eV energy without entropy = -433.34747365 energy(sigma->0) = -433.32131152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587425E+01 (-0.1584988E+01) number of electron 184.0000087 magnetization augmentation part 8.2845579 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44204E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -19921.91579279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94672754 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949971 eigenvalues EBANDS = -2986.93297272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89565568 eV energy without entropy = -434.93515540 energy(sigma->0) = -434.90882225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587470E+02 (-0.1475992E+02) number of electron 184.0000071 magnetization augmentation part 6.3918889 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20350.27692048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22575537 PAW double counting = 10123.72918079 -9978.23670714 entropy T*S EENTRO = 0.04942009 eigenvalues EBANDS = -2532.87031926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02095465 eV energy without entropy = -389.07037474 energy(sigma->0) = -389.03742801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449079E+01 (-0.1352112E+01) number of electron 184.0000069 magnetization augmentation part 6.0998174 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20493.25362446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42211860 PAW double counting = 15021.27956327 -14876.50952919 entropy T*S EENTRO = 0.02907568 eigenvalues EBANDS = -2393.89811599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57187610 eV energy without entropy = -385.60095179 energy(sigma->0) = -385.58156800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459644E+01 (-0.2259641E+00) number of electron 184.0000070 magnetization augmentation part 6.1957411 magnetization Broyden mixing: rms(total) = 0.43542E+00 rms(broyden)= 0.43535E+00 rms(prec ) = 0.45474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.2695 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20566.56621543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38814819 PAW double counting = 17234.31718337 -17089.75733240 entropy T*S EENTRO = 0.03602281 eigenvalues EBANDS = -2322.88867508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11223255 eV energy without entropy = -384.14825537 energy(sigma->0) = -384.12424016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5410057E+00 (-0.1653298E+00) number of electron 184.0000069 magnetization augmentation part 6.1686471 magnetization Broyden mixing: rms(total) = 0.13080E+00 rms(broyden)= 0.13065E+00 rms(prec ) = 0.14908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.2896 1.1046 0.9352 0.9352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20649.13874851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56148034 PAW double counting = 18923.88336611 -18779.63061104 entropy T*S EENTRO = 0.01875535 eigenvalues EBANDS = -2243.62410513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57122690 eV energy without entropy = -383.58998225 energy(sigma->0) = -383.57747868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7952099E-01 (-0.1730000E-01) number of electron 184.0000069 magnetization augmentation part 6.1597950 magnetization Broyden mixing: rms(total) = 0.91789E-01 rms(broyden)= 0.91729E-01 rms(prec ) = 0.10838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 2.2927 1.1718 0.9813 0.9577 0.9577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20666.41113461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01050750 PAW double counting = 18988.96704344 -18844.68551581 entropy T*S EENTRO = 0.03639059 eigenvalues EBANDS = -2226.76763299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49170591 eV energy without entropy = -383.52809650 energy(sigma->0) = -383.50383611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3365002E-01 (-0.8937291E-02) number of electron 184.0000069 magnetization augmentation part 6.1575528 magnetization Broyden mixing: rms(total) = 0.64424E-01 rms(broyden)= 0.64313E-01 rms(prec ) = 0.80101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2495 2.1539 1.6944 1.0546 1.0546 0.7696 0.7696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20680.07930886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27855717 PAW double counting = 19007.85828227 -18863.53307018 entropy T*S EENTRO = 0.04441729 eigenvalues EBANDS = -2213.38556957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45805589 eV energy without entropy = -383.50247319 energy(sigma->0) = -383.47286166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1769045E-01 (-0.2346289E-02) number of electron 184.0000070 magnetization augmentation part 6.1547475 magnetization Broyden mixing: rms(total) = 0.68373E-01 rms(broyden)= 0.68176E-01 rms(prec ) = 0.82259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 2.1908 1.6956 1.0095 1.0095 0.9480 0.9480 0.3755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20695.53403128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53693475 PAW double counting = 18988.63864940 -18844.26423239 entropy T*S EENTRO = 0.04773364 eigenvalues EBANDS = -2198.22405555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44036545 eV energy without entropy = -383.48809908 energy(sigma->0) = -383.45627666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.9333357E-02 (-0.2624071E-02) number of electron 184.0000069 magnetization augmentation part 6.1515704 magnetization Broyden mixing: rms(total) = 0.54101E-01 rms(broyden)= 0.53879E-01 rms(prec ) = 0.66949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 2.3355 2.3355 1.1437 1.1437 0.9666 0.7301 0.7301 0.2816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20702.68568139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67243434 PAW double counting = 18993.09478473 -18848.70999637 entropy T*S EENTRO = 0.04745922 eigenvalues EBANDS = -2191.20866861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43103209 eV energy without entropy = -383.47849131 energy(sigma->0) = -383.44685183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4121376E-02 (-0.5689156E-02) number of electron 184.0000069 magnetization augmentation part 6.1530808 magnetization Broyden mixing: rms(total) = 0.76165E-01 rms(broyden)= 0.75895E-01 rms(prec ) = 0.85597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 2.6111 2.6111 1.0938 1.0938 0.9170 0.9187 0.9187 0.3561 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20719.69964171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92335639 PAW double counting = 18973.13136464 -18828.70350261 entropy T*S EENTRO = 0.05161411 eigenvalues EBANDS = -2174.48873751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42691071 eV energy without entropy = -383.47852482 energy(sigma->0) = -383.44411542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.7788824E-02 (-0.3074856E-02) number of electron 184.0000070 magnetization augmentation part 6.1509333 magnetization Broyden mixing: rms(total) = 0.26706E-01 rms(broyden)= 0.26443E-01 rms(prec ) = 0.34520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 3.0985 2.5729 0.9481 0.9481 1.0473 1.0473 0.8814 0.8814 0.3076 0.3076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20729.68958613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06198922 PAW double counting = 18956.66299154 -18812.21774201 entropy T*S EENTRO = 0.05079030 eigenvalues EBANDS = -2164.64620079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41912189 eV energy without entropy = -383.46991219 energy(sigma->0) = -383.43605199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3952659E-02 (-0.7682602E-03) number of electron 184.0000069 magnetization augmentation part 6.1486873 magnetization Broyden mixing: rms(total) = 0.14590E-01 rms(broyden)= 0.14486E-01 rms(prec ) = 0.20524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 3.3956 2.4989 1.3634 1.3634 0.9161 0.9161 0.9908 0.9908 0.7298 0.3093 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20738.65257349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16558751 PAW double counting = 18941.23581007 -18796.78042507 entropy T*S EENTRO = 0.05077768 eigenvalues EBANDS = -2155.80088722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42307455 eV energy without entropy = -383.47385223 energy(sigma->0) = -383.44000044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1270451E-01 (-0.1156503E-02) number of electron 184.0000069 magnetization augmentation part 6.1476463 magnetization Broyden mixing: rms(total) = 0.32725E-01 rms(broyden)= 0.32654E-01 rms(prec ) = 0.37003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 3.4783 2.5051 1.3447 1.3447 0.9966 0.9966 0.9026 0.9026 0.5939 0.3263 0.3263 0.3271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20746.73387086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22476693 PAW double counting = 18933.11020055 -18788.65350975 entropy T*S EENTRO = 0.04885157 eigenvalues EBANDS = -2147.79085348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43577906 eV energy without entropy = -383.48463063 energy(sigma->0) = -383.45206291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4348261E-03 (-0.1956354E-03) number of electron 184.0000069 magnetization augmentation part 6.1485575 magnetization Broyden mixing: rms(total) = 0.17147E-01 rms(broyden)= 0.17131E-01 rms(prec ) = 0.20503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 4.0230 2.4907 2.0436 1.1974 1.0536 1.0536 0.9085 0.9085 0.6055 0.5261 0.5261 0.3087 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20747.51944708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22972702 PAW double counting = 18931.44717695 -18786.98902016 entropy T*S EENTRO = 0.04966922 eigenvalues EBANDS = -2147.01208616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43534423 eV energy without entropy = -383.48501345 energy(sigma->0) = -383.45190064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9641090E-02 (-0.1936092E-03) number of electron 184.0000069 magnetization augmentation part 6.1479267 magnetization Broyden mixing: rms(total) = 0.16926E-01 rms(broyden)= 0.16917E-01 rms(prec ) = 0.19376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 4.6724 2.5163 2.2305 1.1928 1.0845 1.0845 0.8791 0.8791 0.9487 0.7564 0.7564 0.3097 0.3097 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20753.82328551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26484187 PAW double counting = 18927.43224430 -18782.97295415 entropy T*S EENTRO = 0.04916026 eigenvalues EBANDS = -2140.75362808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44498532 eV energy without entropy = -383.49414558 energy(sigma->0) = -383.46137207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6140444E-02 (-0.1205848E-03) number of electron 184.0000069 magnetization augmentation part 6.1481431 magnetization Broyden mixing: rms(total) = 0.60547E-02 rms(broyden)= 0.60099E-02 rms(prec ) = 0.74032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 5.0667 2.4497 2.4497 1.1870 1.1870 1.2636 0.8682 0.8682 0.9383 0.9383 0.7879 0.7879 0.3096 0.3096 0.3889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20756.88114247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27638540 PAW double counting = 18926.84070063 -18782.38018524 entropy T*S EENTRO = 0.04993526 eigenvalues EBANDS = -2137.71545532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45112577 eV energy without entropy = -383.50106102 energy(sigma->0) = -383.46777085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7360245E-02 (-0.5703791E-04) number of electron 184.0000069 magnetization augmentation part 6.1483676 magnetization Broyden mixing: rms(total) = 0.38349E-02 rms(broyden)= 0.38179E-02 rms(prec ) = 0.47415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 5.5466 2.6202 2.3722 1.6331 1.3460 0.9075 0.9075 1.0477 1.0477 0.9531 0.9531 0.7267 0.7267 0.3096 0.3096 0.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20758.63712985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27145586 PAW double counting = 18929.25686838 -18784.79529087 entropy T*S EENTRO = 0.05016953 eigenvalues EBANDS = -2135.96319505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45848601 eV energy without entropy = -383.50865554 energy(sigma->0) = -383.47520919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4854797E-02 (-0.2171275E-04) number of electron 184.0000069 magnetization augmentation part 6.1481704 magnetization Broyden mixing: rms(total) = 0.24487E-02 rms(broyden)= 0.24451E-02 rms(prec ) = 0.31141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 6.5938 3.0851 2.2897 2.2897 1.1199 1.1199 1.1388 1.1388 0.8866 0.8866 0.9249 0.9249 0.7410 0.7410 0.3096 0.3096 0.3878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20759.80797730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26887658 PAW double counting = 18930.60267031 -18786.14043186 entropy T*S EENTRO = 0.05026558 eigenvalues EBANDS = -2134.79538011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46334081 eV energy without entropy = -383.51360639 energy(sigma->0) = -383.48009600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3773854E-02 (-0.1550043E-04) number of electron 184.0000069 magnetization augmentation part 6.1481401 magnetization Broyden mixing: rms(total) = 0.29462E-02 rms(broyden)= 0.29436E-02 rms(prec ) = 0.34116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 7.0844 3.2228 2.3062 1.6047 1.6047 1.5401 0.8940 0.8940 1.0362 1.0362 1.0226 1.0226 0.8727 0.7487 0.7487 0.3096 0.3096 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20760.73530119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26541872 PAW double counting = 18931.10977901 -18786.64659086 entropy T*S EENTRO = 0.05036350 eigenvalues EBANDS = -2133.86941983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46711466 eV energy without entropy = -383.51747816 energy(sigma->0) = -383.48390249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1674238E-02 (-0.7066288E-05) number of electron 184.0000069 magnetization augmentation part 6.1480438 magnetization Broyden mixing: rms(total) = 0.88228E-03 rms(broyden)= 0.86899E-03 rms(prec ) = 0.12163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 7.5245 3.7479 2.3110 2.3110 1.7112 1.1953 1.1953 1.1418 1.0827 1.0827 0.8855 0.8855 0.8966 0.8966 0.7423 0.7423 0.3096 0.3096 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20761.02903985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26431362 PAW double counting = 18930.65091178 -18786.18769502 entropy T*S EENTRO = 0.05019412 eigenvalues EBANDS = -2133.57610953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46878890 eV energy without entropy = -383.51898301 energy(sigma->0) = -383.48552027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1812909E-02 (-0.1018599E-04) number of electron 184.0000069 magnetization augmentation part 6.1479749 magnetization Broyden mixing: rms(total) = 0.11264E-02 rms(broyden)= 0.11235E-02 rms(prec ) = 0.12704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5682 7.8078 4.2120 2.3837 2.3837 1.6588 1.3337 1.3337 1.3404 1.0448 1.0448 0.8880 0.8880 0.8817 0.8817 0.7418 0.7418 0.7911 0.3096 0.3096 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20761.18585797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26128729 PAW double counting = 18931.54762772 -18787.08455863 entropy T*S EENTRO = 0.05025715 eigenvalues EBANDS = -2133.41799337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47060181 eV energy without entropy = -383.52085896 energy(sigma->0) = -383.48735419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4928768E-03 (-0.1437809E-05) number of electron 184.0000069 magnetization augmentation part 6.1479714 magnetization Broyden mixing: rms(total) = 0.55088E-03 rms(broyden)= 0.54981E-03 rms(prec ) = 0.65833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 8.1653 4.4882 2.5456 2.5456 1.7346 1.7346 1.1873 1.1873 1.1247 1.1247 0.8893 0.8893 0.9255 0.9255 0.9618 0.9006 0.7400 0.7400 0.3096 0.3096 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20761.24387730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26030760 PAW double counting = 18931.68618483 -18787.22314662 entropy T*S EENTRO = 0.05025236 eigenvalues EBANDS = -2133.35945153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47109469 eV energy without entropy = -383.52134704 energy(sigma->0) = -383.48784547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3838568E-03 (-0.1642731E-05) number of electron 184.0000069 magnetization augmentation part 6.1479960 magnetization Broyden mixing: rms(total) = 0.39229E-03 rms(broyden)= 0.39088E-03 rms(prec ) = 0.45911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6415 8.2937 5.0563 2.6904 2.6904 1.8521 1.8521 1.3444 1.1571 1.1571 1.1144 1.1144 0.8838 0.8838 0.9198 0.9198 0.8501 0.8501 0.7378 0.7378 0.3096 0.3096 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20761.27133466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25947850 PAW double counting = 18931.38961604 -18786.92648559 entropy T*S EENTRO = 0.05021032 eigenvalues EBANDS = -2133.33159913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47147854 eV energy without entropy = -383.52168886 energy(sigma->0) = -383.48821531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1685030E-03 (-0.4271823E-06) number of electron 184.0000069 magnetization augmentation part 6.1479705 magnetization Broyden mixing: rms(total) = 0.33288E-03 rms(broyden)= 0.33236E-03 rms(prec ) = 0.38365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6719 8.5159 5.4448 2.8346 2.8346 1.9378 1.9378 1.1651 1.1651 1.2952 1.2952 0.8880 0.8880 1.0397 1.0397 0.9874 0.9874 0.8567 0.8567 0.7386 0.7386 0.3096 0.3096 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20761.29081944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25967562 PAW double counting = 18931.48633653 -18787.02333623 entropy T*S EENTRO = 0.05021572 eigenvalues EBANDS = -2133.31235524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47164704 eV energy without entropy = -383.52186277 energy(sigma->0) = -383.48838562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8878405E-04 (-0.3290099E-06) number of electron 184.0000069 magnetization augmentation part 6.1479626 magnetization Broyden mixing: rms(total) = 0.15751E-03 rms(broyden)= 0.15691E-03 rms(prec ) = 0.18671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6859 8.5560 5.7988 3.0873 2.4629 2.2486 2.2486 1.1890 1.1890 1.2937 1.2937 0.8847 0.8847 1.0107 1.0107 1.0747 0.9959 0.9959 0.8756 0.8756 0.7391 0.7391 0.3096 0.3096 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20761.30216222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25955402 PAW double counting = 18931.47693782 -18787.01397082 entropy T*S EENTRO = 0.05023207 eigenvalues EBANDS = -2133.30096269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47173583 eV energy without entropy = -383.52196790 energy(sigma->0) = -383.48847985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4016312E-04 (-0.1286504E-06) number of electron 184.0000069 magnetization augmentation part 6.1479654 magnetization Broyden mixing: rms(total) = 0.11594E-03 rms(broyden)= 0.11559E-03 rms(prec ) = 0.13701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7330 8.6670 6.1231 3.6350 2.7853 2.1332 2.1332 1.8390 1.1875 1.1875 1.2987 1.2987 0.8867 0.8867 1.0315 1.0315 1.0161 1.0161 0.9259 0.8786 0.8786 0.7393 0.7393 0.3096 0.3096 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20761.30534820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25951268 PAW double counting = 18931.56891359 -18787.10593625 entropy T*S EENTRO = 0.05022963 eigenvalues EBANDS = -2133.29778343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47177599 eV energy without entropy = -383.52200562 energy(sigma->0) = -383.48851920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3679446E-04 (-0.1455170E-06) number of electron 184.0000069 magnetization augmentation part 6.1479713 magnetization Broyden mixing: rms(total) = 0.11086E-03 rms(broyden)= 0.11058E-03 rms(prec ) = 0.12275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7444 8.7736 6.4290 3.9407 2.6480 2.3463 2.1136 2.1136 1.2119 1.2119 1.2416 1.2416 1.1626 0.8861 0.8861 1.0217 1.0217 0.9831 0.9831 0.9235 0.8641 0.8641 0.7391 0.7391 0.3096 0.3096 0.3880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20761.31173269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25941920 PAW double counting = 18931.43416232 -18786.97116433 entropy T*S EENTRO = 0.05021925 eigenvalues EBANDS = -2133.29135252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47181279 eV energy without entropy = -383.52203203 energy(sigma->0) = -383.48855254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8268096E-05 (-0.5066493E-07) number of electron 184.0000069 magnetization augmentation part 6.1479713 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.11693039 -Hartree energ DENC = -20761.31520259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25947393 PAW double counting = 18931.43357757 -18786.97058103 entropy T*S EENTRO = 0.05022005 eigenvalues EBANDS = -2133.28794496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47182105 eV energy without entropy = -383.52204110 energy(sigma->0) = -383.48856107 -------------------------------------------------------------------------------------------------------- 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 -57.5822 2 -57.4200 3 -57.9646 4 -57.6540 5 -57.5655 6 -58.0301 7 -93.0634 8 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-.194E+01 0.539E+01 -.431E+01 0.275E-04 -.678E-05 0.822E-04 ----------------------------------------------------------------------------------------------- 0.390E+02 -.585E+02 -.317E+02 -.135E-12 0.142E-12 -.540E-12 -.390E+02 0.585E+02 0.317E+02 0.156E-02 -.105E-02 0.158E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30911 10.55526 4.77360 0.000995 -0.000281 -0.001599 7.86763 7.95148 4.04171 -0.001675 -0.004668 0.003042 3.96179 9.13076 3.29319 0.001371 0.001767 0.000554 19.50000 12.76269 7.41593 0.018548 0.001838 0.000494 16.61104 11.60976 7.44516 0.017057 -0.004917 0.033040 17.99881 15.50393 7.41375 0.000563 0.001544 -0.002567 7.92647 9.81502 4.14656 -0.006383 -0.006477 -0.007117 4.90838 10.72474 3.55900 -0.000434 0.003454 -0.002060 10.66963 10.79996 5.28792 -0.001800 0.013513 0.002532 13.33982 9.50715 5.29443 -0.021597 0.010596 -0.032730 11.10099 8.45689 7.15464 -0.003922 -0.004636 0.006478 18.31774 11.48599 6.70012 0.011851 0.006700 0.025968 19.42630 14.49482 6.74275 0.018369 0.009474 0.002076 19.22238 8.43209 6.64414 -0.001244 -0.000283 0.007052 17.27521 6.40463 5.58705 -0.008573 0.002443 0.003856 17.12127 7.32196 8.51294 0.005911 0.003173 0.005072 8.30350 10.47498 2.67839 -0.002032 -0.010542 -0.009922 9.12528 10.22153 5.21045 -0.003736 0.004750 0.001008 5.64294 11.24173 2.14451 -0.006154 0.002399 -0.001480 3.84795 11.94675 3.96412 -0.001714 -0.005775 0.005624 18.23871 11.65157 5.05505 -0.017928 0.000372 0.011474 18.90620 9.99029 7.06224 0.016514 0.002012 0.000195 19.29973 14.27855 5.08589 0.006736 -0.004284 -0.003544 20.85444 15.32272 6.97801 -0.005386 0.006136 -0.003151 11.71025 9.54093 5.91309 0.012058 -0.001079 -0.013185 10.22698 9.21309 8.43532 -0.001543 -0.001421 0.003151 13.98727 11.10650 5.37728 -0.041786 0.008166 -0.031631 17.86142 7.38909 6.91527 0.002698 0.004048 -0.001869 18.17777 7.69728 9.81693 0.003884 0.003401 0.003694 18.32563 5.15039 5.02733 -0.003504 0.000665 0.000869 5.96055 9.98298 5.65067 0.000687 0.002660 -0.001665 6.54459 11.57199 5.13605 0.001211 -0.001344 -0.003874 7.53855 10.87975 2.21788 -0.000758 -0.002274 -0.001695 7.71278 7.49137 5.02907 -0.003473 -0.004592 0.002792 8.81916 7.57073 3.64031 -0.001442 -0.002959 0.000984 7.06443 7.60991 3.37105 -0.000757 0.000335 0.000367 3.16647 9.25494 2.54224 -0.000734 0.002036 -0.000352 3.49553 8.77612 4.22589 -0.002160 0.001961 0.001683 4.63361 8.33445 2.93885 -0.001701 -0.004679 -0.000170 5.08772 11.70391 1.49672 -0.001064 0.000441 0.002737 2.99611 11.69951 4.35455 0.003605 -0.005891 0.000706 11.16231 11.19935 3.94015 -0.001823 0.001225 0.001689 10.63658 11.97695 6.20415 -0.002170 -0.003746 -0.000826 14.06636 8.46479 6.08651 0.001454 0.005519 -0.004991 13.40798 9.15901 3.84388 -0.015466 -0.026597 -0.004924 10.15734 7.47404 6.54975 -0.003644 -0.005988 -0.000181 12.28595 7.77207 7.74272 -0.000825 0.000380 -0.001862 9.27858 9.54274 8.27066 -0.003424 -0.002080 -0.001557 10.70709 9.82134 9.09506 -0.005329 0.000364 -0.000966 14.68927 11.39980 4.70025 -0.007949 -0.017207 -0.018441 14.16026 11.54858 6.27731 -0.064060 0.010289 -0.031374 19.37380 12.79197 8.51193 0.008820 0.002431 -0.001885 20.52157 12.38736 7.22928 0.022604 0.013776 0.001751 18.61217 12.49634 4.72564 -0.004401 0.000201 0.000255 16.60992 11.41207 8.52690 0.032637 0.021160 0.023876 15.96079 10.86280 6.96702 0.040217 -0.015942 0.036790 16.17100 12.60533 7.27419 0.013653 -0.013792 0.015733 17.97621 16.51243 6.97291 0.000840 0.002846 -0.001270 18.06050 15.61422 8.50794 0.002685 0.002104 -0.001938 17.03661 15.02096 7.18630 -0.003878 0.001788 -0.000523 19.53832 15.02695 4.51644 0.002850 0.002152 -0.004316 20.86532 16.02293 7.64786 -0.000107 0.003711 0.001891 19.56800 8.33167 5.19286 0.002476 0.000611 -0.000340 20.39796 8.02489 7.46602 0.003783 -0.002146 0.003380 16.02186 5.76449 6.07990 0.004410 0.004284 -0.001986 17.02972 7.26134 4.39341 0.000287 0.003970 -0.003442 16.00511 8.30944 8.60682 -0.000251 -0.007009 0.003799 16.60625 5.93297 8.68787 0.002821 -0.005163 -0.000483 18.37526 8.66943 10.04048 -0.002538 -0.004237 -0.003378 18.98882 7.11583 10.01387 -0.002147 0.002441 0.000223 19.06391 5.37154 4.36337 0.001455 -0.000496 -0.006380 18.61139 4.39429 5.64559 -0.003539 -0.002633 -0.005163 ----------------------------------------------------------------------------------- total drift: -0.012049 -0.008239 -0.002855 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4718210547 eV energy without entropy= -383.5220411015 energy(sigma->0) = -383.48856107 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.238 1.902 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.965 2.235 0.014 3.213 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 704.413 User time (sec): 623.607 System time (sec): 80.806 Elapsed time (sec): 706.523 Maximum memory used (kb): 1305408. Average memory used (kb): N/A Minor page faults: 382305 Major page faults: 0 Voluntary context switches: 12741