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 2024.09.28 23:30:29 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- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.132 0.457 0.219- 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 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 58 1.10 60 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 0.352- 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 1.72 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 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 1.65 28 1.74 15 0.576 0.320 0.373- 65 1.49 66 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 0.582 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.65 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- 49 1.02 48 1.02 11 1.72 27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.72 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.257 0.335- 72 1.02 71 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 0.116 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 0.413- 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 0.409 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 0.419- 27 1.02 52 0.646 0.640 0.568- 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 0.570 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 0.636 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) 0.210258990 0.527759730 0.318226380 0.262223490 0.397611650 0.269362140 0.132028530 0.456552810 0.219495120 0.649939330 0.638036070 0.494442810 0.553496760 0.580336780 0.495984900 0.599994410 0.775187370 0.494309330 0.264180780 0.490772700 0.276404820 0.163567490 0.536278810 0.237216710 0.355647990 0.540023820 0.352474340 0.444703370 0.475488670 0.353075290 0.370009570 0.422860760 0.476916440 0.610502820 0.574221350 0.446662300 0.647604560 0.724724400 0.449637950 0.640746480 0.421573060 0.442968080 0.575847070 0.320187020 0.372550010 0.570748500 0.366128040 0.567561070 0.276789500 0.523902180 0.178606200 0.304172060 0.511056190 0.347363960 0.188067260 0.562075700 0.142933700 0.128223550 0.597373490 0.264143870 0.608098740 0.582490530 0.336863860 0.630145580 0.499531680 0.470834290 0.643279690 0.713941840 0.339131910 0.695160350 0.766062290 0.465276280 0.390415400 0.477073920 0.394080990 0.340896110 0.460683710 0.562280180 0.466529560 0.555116220 0.359047400 0.595417740 0.369433870 0.461057940 0.605957250 0.384869160 0.654521320 0.610903390 0.257499410 0.335254830 0.198657200 0.499151890 0.376689120 0.218099100 0.578585380 0.342397930 0.251259050 0.543985230 0.147865630 0.257076720 0.374624340 0.335213180 0.293952320 0.378572640 0.242601980 0.235463320 0.380490720 0.224685890 0.105513470 0.462723010 0.169424030 0.116494310 0.438782330 0.281667760 0.154440350 0.416737110 0.195856110 0.169582860 0.585174330 0.099738330 0.099846100 0.585043420 0.290209140 0.372042250 0.559942230 0.262595470 0.354524140 0.598803990 0.413495090 0.468863770 0.423145800 0.405829740 0.446949610 0.458172920 0.256474160 0.338536890 0.373707440 0.436613220 0.409487410 0.388618970 0.516170860 0.309276500 0.477157490 0.551356020 0.356894030 0.491053710 0.606282910 0.489666590 0.570171120 0.313473340 0.472451440 0.577412060 0.418954950 0.645801060 0.639598480 0.567544220 0.683991150 0.619280150 0.482015340 0.620475970 0.624884080 0.315067380 0.553551220 0.570452360 0.567868120 0.531604520 0.543382860 0.464087420 0.538954860 0.630349940 0.484806150 0.599237510 0.825589680 0.464935070 0.602048080 0.780678910 0.567270950 0.567916480 0.750997850 0.479127540 0.651299870 0.751349050 0.301172660 0.695539810 0.801101530 0.509884280 0.652298290 0.416552260 0.346184070 0.679945830 0.401224830 0.497737410 0.534099860 0.288198300 0.405388080 0.567693720 0.363064090 0.292932010 0.533558380 0.415493520 0.573755410 0.553546010 0.296670140 0.579242830 0.612539090 0.433455510 0.669434070 0.632981330 0.355761690 0.667606450 0.635519900 0.268571670 0.290983250 0.620441160 0.219736690 0.376486120 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) 0.21025899 0.52775973 0.31822638 0.26222349 0.39761165 0.26936214 0.13202853 0.45655281 0.21949512 0.64993933 0.63803607 0.49444281 0.55349676 0.58033678 0.49598490 0.59999441 0.77518737 0.49430933 0.26418078 0.49077270 0.27640482 0.16356749 0.53627881 0.23721671 0.35564799 0.54002382 0.35247434 0.44470337 0.47548867 0.35307529 0.37000957 0.42286076 0.47691644 0.61050282 0.57422135 0.44666230 0.64760456 0.72472440 0.44963795 0.64074648 0.42157306 0.44296808 0.57584707 0.32018702 0.37255001 0.57074850 0.36612804 0.56756107 0.27678950 0.52390218 0.17860620 0.30417206 0.51105619 0.34736396 0.18806726 0.56207570 0.14293370 0.12822355 0.59737349 0.26414387 0.60809874 0.58249053 0.33686386 0.63014558 0.49953168 0.47083429 0.64327969 0.71394184 0.33913191 0.69516035 0.76606229 0.46527628 0.39041540 0.47707392 0.39408099 0.34089611 0.46068371 0.56228018 0.46652956 0.55511622 0.35904740 0.59541774 0.36943387 0.46105794 0.60595725 0.38486916 0.65452132 0.61090339 0.25749941 0.33525483 0.19865720 0.49915189 0.37668912 0.21809910 0.57858538 0.34239793 0.25125905 0.54398523 0.14786563 0.25707672 0.37462434 0.33521318 0.29395232 0.37857264 0.24260198 0.23546332 0.38049072 0.22468589 0.10551347 0.46272301 0.16942403 0.11649431 0.43878233 0.28166776 0.15444035 0.41673711 0.19585611 0.16958286 0.58517433 0.09973833 0.09984610 0.58504342 0.29020914 0.37204225 0.55994223 0.26259547 0.35452414 0.59880399 0.41349509 0.46886377 0.42314580 0.40582974 0.44694961 0.45817292 0.25647416 0.33853689 0.37370744 0.43661322 0.40948741 0.38861897 0.51617086 0.30927650 0.47715749 0.55135602 0.35689403 0.49105371 0.60628291 0.48966659 0.57017112 0.31347334 0.47245144 0.57741206 0.41895495 0.64580106 0.63959848 0.56754422 0.68399115 0.61928015 0.48201534 0.62047597 0.62488408 0.31506738 0.55355122 0.57045236 0.56786812 0.53160452 0.54338286 0.46408742 0.53895486 0.63034994 0.48480615 0.59923751 0.82558968 0.46493507 0.60204808 0.78067891 0.56727095 0.56791648 0.75099785 0.47912754 0.65129987 0.75134905 0.30117266 0.69553981 0.80110153 0.50988428 0.65229829 0.41655226 0.34618407 0.67994583 0.40122483 0.49773741 0.53409986 0.28819830 0.40538808 0.56769372 0.36306409 0.29293201 0.53355838 0.41549352 0.57375541 0.55354601 0.29667014 0.57924283 0.61253909 0.43345551 0.66943407 0.63298133 0.35576169 0.66760645 0.63551990 0.26857167 0.29098325 0.62044116 0.21973669 0.37648612 position of ions in cartesian coordinates (Angst): 6.30776970 10.55519460 4.77339570 7.86670470 7.95223300 4.04043210 3.96085590 9.13105620 3.29242680 19.49817990 12.76072140 7.41664215 16.60490280 11.60673560 7.43977350 17.99983230 15.50374740 7.41463995 7.92542340 9.81545400 4.14607230 4.90702470 10.72557620 3.55825065 10.66943970 10.80047640 5.28711510 13.34110110 9.50977340 5.29612935 11.10028710 8.45721520 7.15374660 18.31508460 11.48442700 6.69993450 19.42813680 14.49448800 6.74456925 19.22239440 8.43146120 6.64452120 17.27541210 6.40374040 5.58825015 17.12245500 7.32256080 8.51341605 8.30368500 10.47804360 2.67909300 9.12516180 10.22112380 5.21045940 5.64201780 11.24151400 2.14400550 3.84670650 11.94746980 3.96215805 18.24296220 11.64981060 5.05295790 18.90436740 9.99063360 7.06251435 19.29839070 14.27883680 5.08697865 20.85481050 15.32124580 6.97914420 11.71246200 9.54147840 5.91121485 10.22688330 9.21367420 8.43420270 13.99588680 11.10232440 5.38571100 17.86253220 7.38867740 6.91586910 18.17871750 7.69738320 9.81781980 18.32710170 5.14998820 5.02882245 5.95971600 9.98303780 5.65033680 6.54297300 11.57170760 5.13596895 7.53777150 10.87970460 2.21798445 7.71230160 7.49248680 5.02819770 8.81856960 7.57145280 3.63902970 7.06389960 7.60981440 3.37028835 3.16540410 9.25446020 2.54136045 3.49482930 8.77564660 4.22501640 4.63321050 8.33474220 2.93784165 5.08748580 11.70348660 1.49607495 2.99538300 11.70086840 4.35313710 11.16126750 11.19884460 3.93893205 10.63572420 11.97607980 6.20242635 14.06591310 8.46291600 6.08744610 13.40848830 9.16345840 3.84711240 10.15610670 7.47414880 6.54919830 12.28462230 7.77237940 7.74256290 9.27829500 9.54314980 8.27034030 10.70682090 9.82107420 9.09424365 14.68999770 11.40342240 4.70210010 14.17354320 11.54824120 6.28432425 19.37403180 12.79196960 8.51316330 20.51973450 12.38560300 7.23023010 18.61427910 12.49768160 4.72601070 16.60653660 11.40904720 8.51802180 15.94813560 10.86765720 6.96131130 16.16864580 12.60699880 7.27209225 17.97712530 16.51179360 6.97402605 18.06144240 15.61357820 8.50906425 17.03749440 15.01995700 7.18691310 19.53899610 15.02698100 4.51758990 20.86619430 16.02203060 7.64826420 19.56894870 8.33104520 5.19276105 20.39837490 8.02449660 7.46606115 16.02299580 5.76396600 6.08082120 17.03081160 7.26128180 4.39398015 16.00675140 8.30987040 8.60633115 16.60638030 5.93340280 8.68864245 18.37617270 8.66911020 10.04151105 18.98943990 7.11523380 10.01409675 19.06559700 5.37143340 4.36474875 18.61323480 4.39473380 5.64729180 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 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) : 0.1449640E+04 (-0.4420088E+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 = 14405.17722297 -Hartree energ DENC = -19922.95459033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95273593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00992103 eigenvalues EBANDS = -1102.39518186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.64005992 eV energy without entropy = 1449.63013889 energy(sigma->0) = 1449.63675291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224197E+04 (-0.1149605E+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 = 14405.17722297 -Hartree energ DENC = -19922.95459033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95273593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05491635 eigenvalues EBANDS = -2326.63668655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.44355055 eV energy without entropy = 225.38863420 energy(sigma->0) = 225.42524510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5877622E+03 (-0.5844253E+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 = 14405.17722297 -Hartree energ DENC = -19922.95459033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95273593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02210204 eigenvalues EBANDS = -2914.36606587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.31864307 eV energy without entropy = -362.34074512 energy(sigma->0) = -362.32601042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7098278E+02 (-0.7072185E+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 = 14405.17722297 -Hartree energ DENC = -19922.95459033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95273593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03934163 eigenvalues EBANDS = -2985.36608909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30142672 eV energy without entropy = -433.34076835 energy(sigma->0) = -433.31454059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1588316E+01 (-0.1585874E+01) number of electron 184.0000102 magnetization augmentation part 8.2846697 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+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 = 14405.17722297 -Hartree energ DENC = -19922.95459033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95273593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03957334 eigenvalues EBANDS = -2986.95463690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.88974281 eV energy without entropy = -434.92931616 energy(sigma->0) = -434.90293393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587318E+02 (-0.1475795E+02) number of electron 184.0000085 magnetization augmentation part 6.3923486 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= 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20351.32562285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23008818 PAW double counting = 10123.62810997 -9978.13571264 entropy T*S EENTRO = 0.04928720 eigenvalues EBANDS = -2532.88163798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01655955 eV energy without entropy = -389.06584675 energy(sigma->0) = -389.03298862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3450307E+01 (-0.1351361E+01) number of electron 184.0000082 magnetization augmentation part 6.1002536 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10650E+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 = 14405.17722297 -Hartree energ DENC = -20494.33302877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42714451 PAW double counting = 15021.60030724 -14876.83012038 entropy T*S EENTRO = 0.02866631 eigenvalues EBANDS = -2393.87814967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56625220 eV energy without entropy = -385.59491851 energy(sigma->0) = -385.57580763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1460749E+01 (-0.2219903E+00) number of electron 184.0000083 magnetization augmentation part 6.1959497 magnetization Broyden mixing: rms(total) = 0.43480E+00 rms(broyden)= 0.43473E+00 rms(prec ) = 0.45411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.2727 1.0741 1.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20567.69592552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.39444428 PAW double counting = 17235.73212397 -17091.17309703 entropy T*S EENTRO = 0.03654764 eigenvalues EBANDS = -2322.81852487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10550297 eV energy without entropy = -384.14205061 energy(sigma->0) = -384.11768551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5405641E+00 (-0.1642260E+00) number of electron 184.0000083 magnetization augmentation part 6.1685240 magnetization Broyden mixing: rms(total) = 0.13139E+00 rms(broyden)= 0.13125E+00 rms(prec ) = 0.14969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 2.2881 1.1078 0.9346 0.9346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20650.50158948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57795540 PAW double counting = 18928.59719496 -18784.34595499 entropy T*S EENTRO = 0.01944969 eigenvalues EBANDS = -2243.33092300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56493887 eV energy without entropy = -383.58438856 energy(sigma->0) = -383.57142210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7859678E-01 (-0.1807954E-01) number of electron 184.0000083 magnetization augmentation part 6.1601747 magnetization Broyden mixing: rms(total) = 0.92598E-01 rms(broyden)= 0.92520E-01 rms(prec ) = 0.10922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 2.3010 1.1467 1.0012 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20667.50421106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01202675 PAW double counting = 18988.32693443 -18844.04537822 entropy T*S EENTRO = 0.03674147 eigenvalues EBANDS = -2226.73138403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48634209 eV energy without entropy = -383.52308356 energy(sigma->0) = -383.49858925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3035196E-01 (-0.1175766E-01) number of electron 184.0000082 magnetization augmentation part 6.1564851 magnetization Broyden mixing: rms(total) = 0.71297E-01 rms(broyden)= 0.71196E-01 rms(prec ) = 0.87632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2200 2.1853 1.5505 1.0881 1.0881 0.7040 0.7040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20680.19740981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27248989 PAW double counting = 19011.67466575 -18867.35552932 entropy T*S EENTRO = 0.04343266 eigenvalues EBANDS = -2214.31256788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45599013 eV energy without entropy = -383.49942279 energy(sigma->0) = -383.47046769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1285677E-01 (-0.1294979E-01) number of electron 184.0000083 magnetization augmentation part 6.1585108 magnetization Broyden mixing: rms(total) = 0.75419E-01 rms(broyden)= 0.75283E-01 rms(prec ) = 0.87976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 2.1236 1.8113 1.0541 1.0541 0.7962 0.7962 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20695.13876302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50186275 PAW double counting = 18989.38500145 -18845.01245348 entropy T*S EENTRO = 0.04278005 eigenvalues EBANDS = -2199.64048968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44313336 eV energy without entropy = -383.48591341 energy(sigma->0) = -383.45739338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1280733E-01 (-0.1126842E-01) number of electron 184.0000083 magnetization augmentation part 6.1535072 magnetization Broyden mixing: rms(total) = 0.73297E-01 rms(broyden)= 0.73081E-01 rms(prec ) = 0.85960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 2.0747 2.0747 1.0974 1.0974 0.8779 0.8779 0.4688 0.4688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20702.62098469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64802891 PAW double counting = 18990.49422916 -18846.11051309 entropy T*S EENTRO = 0.04635852 eigenvalues EBANDS = -2192.30637341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43032603 eV energy without entropy = -383.47668455 energy(sigma->0) = -383.44577887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.9695055E-02 (-0.1070350E-01) number of electron 184.0000082 magnetization augmentation part 6.1534162 magnetization Broyden mixing: rms(total) = 0.47730E-01 rms(broyden)= 0.47442E-01 rms(prec ) = 0.57523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 2.6210 2.6210 0.9932 0.9932 1.0659 1.0659 0.7938 0.4313 0.4313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20712.49018203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79803493 PAW double counting = 18984.02154746 -18839.61394726 entropy T*S EENTRO = 0.04575123 eigenvalues EBANDS = -2182.60076388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42063098 eV energy without entropy = -383.46638221 energy(sigma->0) = -383.43588139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3068156E-02 (-0.4643036E-02) number of electron 184.0000082 magnetization augmentation part 6.1508314 magnetization Broyden mixing: rms(total) = 0.50692E-01 rms(broyden)= 0.50550E-01 rms(prec ) = 0.58378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 3.0729 2.5218 1.0917 1.0917 1.0860 0.9348 0.9348 0.4868 0.4605 0.4605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20731.35450154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06423043 PAW double counting = 18953.19218038 -18808.74467659 entropy T*S EENTRO = 0.04776437 eigenvalues EBANDS = -2164.04148844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41756282 eV energy without entropy = -383.46532719 energy(sigma->0) = -383.43348428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8307023E-03 (-0.5301986E-02) number of electron 184.0000083 magnetization augmentation part 6.1502789 magnetization Broyden mixing: rms(total) = 0.25448E-01 rms(broyden)= 0.25211E-01 rms(prec ) = 0.31240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 3.3165 2.5030 0.9417 0.9417 1.1103 1.1103 1.0125 0.8250 0.4572 0.4572 0.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20738.84612629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16658709 PAW double counting = 18950.54179822 -18806.08940754 entropy T*S EENTRO = 0.04818236 eigenvalues EBANDS = -2156.65835592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41839352 eV energy without entropy = -383.46657588 energy(sigma->0) = -383.43445431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5105532E-02 (-0.3927870E-03) number of electron 184.0000082 magnetization augmentation part 6.1493606 magnetization Broyden mixing: rms(total) = 0.13791E-01 rms(broyden)= 0.13755E-01 rms(prec ) = 0.18675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 3.5728 2.4883 0.9572 0.9572 1.2463 1.2463 1.1520 0.8398 0.8398 0.4520 0.4520 0.4232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20743.74519890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20309075 PAW double counting = 18939.22149131 -18794.76531874 entropy T*S EENTRO = 0.04913009 eigenvalues EBANDS = -2151.80562214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42349906 eV energy without entropy = -383.47262915 energy(sigma->0) = -383.43987575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1189921E-01 (-0.4557541E-03) number of electron 184.0000083 magnetization augmentation part 6.1476432 magnetization Broyden mixing: rms(total) = 0.24718E-01 rms(broyden)= 0.24647E-01 rms(prec ) = 0.27975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 3.9659 2.5786 2.0132 1.2927 1.0011 1.0011 1.0235 1.0235 0.7537 0.7537 0.4559 0.4559 0.4218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20751.63378516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25591761 PAW double counting = 18929.28106264 -18784.82511711 entropy T*S EENTRO = 0.05127183 eigenvalues EBANDS = -2143.98367665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43539827 eV energy without entropy = -383.48667010 energy(sigma->0) = -383.45248888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8547056E-02 (-0.6926119E-03) number of electron 184.0000083 magnetization augmentation part 6.1481620 magnetization Broyden mixing: rms(total) = 0.24349E-01 rms(broyden)= 0.24295E-01 rms(prec ) = 0.26250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2566 4.3614 2.6431 2.2051 1.2724 0.9825 0.9825 1.0339 1.0339 0.7201 0.7201 0.4555 0.4555 0.4264 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20756.25720418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26681074 PAW double counting = 18923.00679235 -18778.54817563 entropy T*S EENTRO = 0.04943725 eigenvalues EBANDS = -2139.38053440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44394532 eV energy without entropy = -383.49338257 energy(sigma->0) = -383.46042441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1250853E-02 (-0.1354254E-03) number of electron 184.0000083 magnetization augmentation part 6.1487417 magnetization Broyden mixing: rms(total) = 0.16928E-01 rms(broyden)= 0.16923E-01 rms(prec ) = 0.18277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 4.9327 2.6843 2.3676 1.2656 1.0660 1.0660 0.9433 0.9433 0.7914 0.7914 0.4186 0.4612 0.4612 0.4746 0.4746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20757.66164431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27301514 PAW double counting = 18921.01298264 -18776.55309543 entropy T*S EENTRO = 0.04976178 eigenvalues EBANDS = -2137.98514456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44519618 eV energy without entropy = -383.49495796 energy(sigma->0) = -383.46178344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3533214E-02 (-0.4870219E-04) number of electron 184.0000083 magnetization augmentation part 6.1486271 magnetization Broyden mixing: rms(total) = 0.14327E-01 rms(broyden)= 0.14323E-01 rms(prec ) = 0.15652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 5.5622 2.7401 2.4260 1.0420 1.0420 1.2449 1.1677 1.1677 0.7782 0.7782 0.7765 0.5956 0.5956 0.4568 0.4568 0.4176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20759.23349720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28053938 PAW double counting = 18924.22352506 -18779.76335436 entropy T*S EENTRO = 0.05006299 eigenvalues EBANDS = -2136.42493383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44872939 eV energy without entropy = -383.49879239 energy(sigma->0) = -383.46541706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4956658E-02 (-0.1060450E-03) number of electron 184.0000082 magnetization augmentation part 6.1483084 magnetization Broyden mixing: rms(total) = 0.47231E-02 rms(broyden)= 0.46551E-02 rms(prec ) = 0.55753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 6.0768 2.9003 2.3679 1.3825 1.2386 1.2386 1.0484 1.0484 0.9855 0.9855 0.7554 0.7554 0.4571 0.4571 0.5410 0.5410 0.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20760.57769299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28088747 PAW double counting = 18928.55050869 -18784.08920311 entropy T*S EENTRO = 0.05015750 eigenvalues EBANDS = -2135.08727217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45368605 eV energy without entropy = -383.50384355 energy(sigma->0) = -383.47040522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4661536E-02 (-0.4821265E-04) number of electron 184.0000083 magnetization augmentation part 6.1484358 magnetization Broyden mixing: rms(total) = 0.57373E-02 rms(broyden)= 0.57278E-02 rms(prec ) = 0.64197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 6.6556 3.1487 2.3715 1.7433 1.0690 1.0690 1.2500 1.2500 1.0452 1.0452 0.7411 0.7411 0.4572 0.4572 0.5629 0.5629 0.6466 0.4191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20761.31008533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27378161 PAW double counting = 18929.87730946 -18785.41496401 entropy T*S EENTRO = 0.05026555 eigenvalues EBANDS = -2134.35358344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45834759 eV energy without entropy = -383.50861314 energy(sigma->0) = -383.47510277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3352490E-02 (-0.2119250E-04) number of electron 184.0000082 magnetization augmentation part 6.1483623 magnetization Broyden mixing: rms(total) = 0.29023E-02 rms(broyden)= 0.28987E-02 rms(prec ) = 0.32530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 7.0367 3.4375 2.3411 2.3411 1.1203 1.1203 1.0316 1.0316 1.0679 1.0679 1.0081 1.0081 0.6614 0.6614 0.4572 0.4572 0.5634 0.5634 0.4189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20761.89677358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27012619 PAW double counting = 18932.27795240 -18787.81509746 entropy T*S EENTRO = 0.05024653 eigenvalues EBANDS = -2133.76708272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46170008 eV energy without entropy = -383.51194660 energy(sigma->0) = -383.47844892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1912802E-02 (-0.1359210E-04) number of electron 184.0000082 magnetization augmentation part 6.1483418 magnetization Broyden mixing: rms(total) = 0.28713E-02 rms(broyden)= 0.28651E-02 rms(prec ) = 0.31723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 7.2063 3.5244 2.3492 2.3492 1.3413 1.3413 1.0379 1.0379 1.1287 1.1287 0.9728 0.9728 0.4572 0.4572 0.7243 0.6649 0.6649 0.5696 0.5696 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.13153555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26712891 PAW double counting = 18932.69235070 -18788.22921598 entropy T*S EENTRO = 0.05040840 eigenvalues EBANDS = -2133.53167793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46361288 eV energy without entropy = -383.51402128 energy(sigma->0) = -383.48041568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1053142E-02 (-0.8075744E-05) number of electron 184.0000082 magnetization augmentation part 6.1481924 magnetization Broyden mixing: rms(total) = 0.29328E-02 rms(broyden)= 0.29226E-02 rms(prec ) = 0.31899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 7.4786 3.4784 2.2954 2.2954 2.2651 0.9922 0.9922 0.9712 0.9712 1.0927 1.0270 1.0270 0.9967 0.9967 0.6741 0.6741 0.4572 0.4572 0.5682 0.5682 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.26314787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26636657 PAW double counting = 18932.22797950 -18787.76507782 entropy T*S EENTRO = 0.05037444 eigenvalues EBANDS = -2133.40008940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46466602 eV energy without entropy = -383.51504046 energy(sigma->0) = -383.48145750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5392640E-03 (-0.1978318E-05) number of electron 184.0000082 magnetization augmentation part 6.1481835 magnetization Broyden mixing: rms(total) = 0.18787E-02 rms(broyden)= 0.18783E-02 rms(prec ) = 0.20429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 7.8760 4.4346 2.5341 2.5341 1.9201 1.0966 1.0966 1.2332 1.0463 1.0463 1.1359 1.1359 0.9773 0.9773 0.4572 0.4572 0.7161 0.6709 0.6709 0.5681 0.5681 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.35773644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26639603 PAW double counting = 18932.06496302 -18787.60218060 entropy T*S EENTRO = 0.05038540 eigenvalues EBANDS = -2133.30596126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46520528 eV energy without entropy = -383.51559069 energy(sigma->0) = -383.48200042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6060987E-03 (-0.4742183E-05) number of electron 184.0000082 magnetization augmentation part 6.1482596 magnetization Broyden mixing: rms(total) = 0.14758E-02 rms(broyden)= 0.14715E-02 rms(prec ) = 0.16496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5249 8.0031 4.6413 2.5807 2.5807 1.7515 1.7515 1.0290 1.0290 1.0173 1.0173 1.1753 1.0884 1.0884 0.8598 0.8598 0.7975 0.4572 0.4572 0.6646 0.6646 0.5694 0.5694 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.41309979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26447581 PAW double counting = 18932.10064330 -18787.63790596 entropy T*S EENTRO = 0.05042664 eigenvalues EBANDS = -2133.24927996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46581138 eV energy without entropy = -383.51623803 energy(sigma->0) = -383.48262026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1569999E-03 (-0.6683051E-06) number of electron 184.0000082 magnetization augmentation part 6.1482252 magnetization Broyden mixing: rms(total) = 0.71338E-03 rms(broyden)= 0.71177E-03 rms(prec ) = 0.78930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 8.2291 4.9618 2.6300 2.6300 1.9870 1.9870 0.9929 0.9929 1.0318 1.0318 1.1741 1.1741 0.9984 0.9984 0.9442 0.9442 0.8261 0.4572 0.4572 0.6666 0.6666 0.5688 0.5688 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.44604918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26443593 PAW double counting = 18932.10308734 -18787.64039730 entropy T*S EENTRO = 0.05036924 eigenvalues EBANDS = -2133.21634299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46596838 eV energy without entropy = -383.51633762 energy(sigma->0) = -383.48275813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1608692E-03 (-0.1228094E-05) number of electron 184.0000082 magnetization augmentation part 6.1482005 magnetization Broyden mixing: rms(total) = 0.48376E-03 rms(broyden)= 0.48045E-03 rms(prec ) = 0.51482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 8.1898 5.0677 2.5866 2.5866 2.0668 2.0668 1.2002 1.2002 1.0155 1.0155 1.1067 1.1067 1.0507 1.0507 1.0324 0.8399 0.8399 0.4572 0.4572 0.6682 0.6682 0.5687 0.5687 0.4190 0.6686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.47762773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26441490 PAW double counting = 18931.93005052 -18787.46739624 entropy T*S EENTRO = 0.05031473 eigenvalues EBANDS = -2133.18481400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46612925 eV energy without entropy = -383.51644398 energy(sigma->0) = -383.48290083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4194244E-04 (-0.1714332E-06) number of electron 184.0000082 magnetization augmentation part 6.1481981 magnetization Broyden mixing: rms(total) = 0.44035E-03 rms(broyden)= 0.44011E-03 rms(prec ) = 0.47180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 8.3399 5.2428 2.6916 2.6916 2.3387 2.3387 1.3357 1.2349 1.2349 1.1516 1.1516 0.9714 0.9714 1.0372 1.0372 0.9012 0.9012 0.8534 0.8534 0.4572 0.4572 0.6671 0.6671 0.5687 0.5687 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.48426940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26444988 PAW double counting = 18932.03390337 -18787.57125743 entropy T*S EENTRO = 0.05030807 eigenvalues EBANDS = -2133.17823425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46617119 eV energy without entropy = -383.51647926 energy(sigma->0) = -383.48294055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7700280E-04 (-0.2669083E-06) number of electron 184.0000082 magnetization augmentation part 6.1481823 magnetization Broyden mixing: rms(total) = 0.46897E-03 rms(broyden)= 0.46816E-03 rms(prec ) = 0.52622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5969 8.5334 5.7228 3.0291 2.4934 2.3766 2.3766 1.3045 1.3045 1.3025 0.9935 0.9935 1.0366 1.0366 1.1277 1.1277 1.1226 0.9286 0.8730 0.8730 0.4572 0.4572 0.7575 0.6663 0.6663 0.5687 0.5687 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.50341094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26466277 PAW double counting = 18932.01842300 -18787.55578924 entropy T*S EENTRO = 0.05029568 eigenvalues EBANDS = -2133.15935803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46624820 eV energy without entropy = -383.51654388 energy(sigma->0) = -383.48301342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3211760E-04 (-0.1289304E-06) number of electron 184.0000082 magnetization augmentation part 6.1481822 magnetization Broyden mixing: rms(total) = 0.28349E-03 rms(broyden)= 0.28338E-03 rms(prec ) = 0.31828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6051 8.5758 5.8780 3.1112 2.4364 2.4364 2.1959 1.6880 1.6880 1.2493 1.2493 0.9937 0.9937 1.0380 1.0380 1.0786 1.0786 0.9331 0.9331 0.9716 0.7862 0.7862 0.4572 0.4572 0.6669 0.6669 0.5687 0.5687 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.50820543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26464953 PAW double counting = 18932.03387189 -18787.57125790 entropy T*S EENTRO = 0.05030704 eigenvalues EBANDS = -2133.15457402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46628031 eV energy without entropy = -383.51658736 energy(sigma->0) = -383.48304933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1659571E-04 (-0.6367847E-07) number of electron 184.0000082 magnetization augmentation part 6.1481884 magnetization Broyden mixing: rms(total) = 0.11159E-03 rms(broyden)= 0.11081E-03 rms(prec ) = 0.12475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 8.7408 6.3328 3.6797 2.5519 2.5519 2.6345 2.2235 1.3088 1.3088 0.9809 0.9809 1.0400 1.0400 1.1822 1.1822 1.1435 1.0199 1.0199 0.9317 0.8844 0.8844 0.7899 0.4572 0.4572 0.6668 0.6668 0.5687 0.5687 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.51014520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26461913 PAW double counting = 18932.04615457 -18787.58353073 entropy T*S EENTRO = 0.05031745 eigenvalues EBANDS = -2133.15264069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46629691 eV energy without entropy = -383.51661436 energy(sigma->0) = -383.48306939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1758471E-04 (-0.9271427E-07) number of electron 184.0000082 magnetization augmentation part 6.1481967 magnetization Broyden mixing: rms(total) = 0.11431E-03 rms(broyden)= 0.11368E-03 rms(prec ) = 0.12523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 8.8567 6.5786 3.8916 2.4652 2.4652 2.5538 2.3394 1.4655 1.4655 0.9841 0.9841 1.0399 1.0399 1.1694 1.1694 1.0925 1.0925 0.4572 0.4572 0.4190 0.5687 0.5687 0.9168 0.9168 0.6668 0.6668 0.9373 0.8632 0.8632 0.7603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.51020968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26450488 PAW double counting = 18931.97223419 -18787.50958504 entropy T*S EENTRO = 0.05032791 eigenvalues EBANDS = -2133.15251533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46631449 eV energy without entropy = -383.51664241 energy(sigma->0) = -383.48309047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2813640E-05 (-0.2819709E-07) number of electron 184.0000082 magnetization augmentation part 6.1481967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.17722297 -Hartree energ DENC = -20762.51196254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26452585 PAW double counting = 18931.99056016 -18787.52790920 entropy T*S EENTRO = 0.05032260 eigenvalues EBANDS = -2133.15078274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46631731 eV energy without entropy = -383.51663991 energy(sigma->0) = -383.48309151 -------------------------------------------------------------------------------------------------------- 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 -57.5847 2 -57.4235 3 -57.9656 4 -57.6537 5 -57.5622 6 -58.0262 7 -93.0677 8 -93.5221 9 -93.0500 10 -92.7747 11 -92.7667 12 -93.1818 13 -93.5813 14 -93.1343 15 -92.8176 16 -92.7819 17 -79.3683 18 -79.7099 19 -80.4326 20 -80.2479 21 -79.5131 22 -79.8141 23 -80.5029 24 -80.3104 25 -71.9709 26 -72.2124 27 -72.2480 28 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10.94328 10.20003 10.08176 -0.36450 1.45910 -0.05679 Kinetic 2746.24627 2742.23185 2722.33496 -7.50126 20.77694 3.50710 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5576528 -10.9588029 -11.0304116 0.3806899 0.0727558 0.3803298 in kB -1.8794702 -1.9508828 -1.9636306 0.0677703 0.0129520 0.0677062 external PRESSURE = -1.9313279 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting 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0.314E+02 -.200E-03 0.720E-03 0.271E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30777 10.55519 4.77340 0.002891 0.002964 -0.014037 7.86670 7.95223 4.04043 0.013913 -0.011069 0.008244 3.96086 9.13106 3.29243 0.004857 -0.006307 -0.005348 19.49818 12.76072 7.41664 0.012196 0.032881 0.015507 16.60490 11.60674 7.43977 0.034705 0.122769 -0.051003 17.99983 15.50375 7.41464 -0.004723 -0.021613 0.009600 7.92542 9.81545 4.14607 0.010509 0.007231 -0.000385 4.90702 10.72558 3.55825 0.003423 -0.013673 0.005203 10.66944 10.80048 5.28712 0.001497 -0.029863 -0.003230 13.34110 9.50977 5.29613 0.013651 -0.079722 0.007235 11.10029 8.45722 7.15375 0.011428 0.006493 -0.012073 18.31508 11.48443 6.69993 0.001875 0.031057 -0.041860 19.42814 14.49449 6.74457 -0.048208 -0.026315 -0.022383 19.22239 8.43146 6.64452 0.011034 0.035825 -0.000801 17.27541 6.40374 5.58825 0.015954 0.016177 -0.015844 17.12246 7.32256 8.51342 0.003696 -0.011468 0.011990 8.30368 10.47804 2.67909 0.000328 -0.021445 0.000222 9.12516 10.22112 5.21046 -0.011735 0.000451 -0.009166 5.64202 11.24151 2.14401 0.008358 -0.003530 0.005701 3.84671 11.94747 3.96216 0.010246 0.006111 0.001677 18.24296 11.64981 5.05296 -0.005097 0.037278 0.033767 18.90437 9.99063 7.06251 0.034131 -0.063134 0.004781 19.29839 14.27884 5.08698 0.018259 0.007671 0.005689 20.85481 15.32125 6.97914 0.032909 0.021347 0.002781 11.71246 9.54148 5.91121 -0.067419 0.000912 0.023577 10.22688 9.21367 8.43420 -0.015241 -0.007129 -0.005786 13.99589 11.10232 5.38571 0.031606 0.130639 -0.036212 17.86253 7.38868 6.91587 -0.012011 -0.007739 -0.000171 18.17872 7.69738 9.81782 -0.002945 -0.013949 -0.004923 18.32710 5.14999 5.02882 -0.005694 0.017679 -0.015248 5.95972 9.98304 5.65034 -0.004519 -0.003742 0.004265 6.54297 11.57171 5.13597 0.004192 0.005469 -0.001941 7.53777 10.87970 2.21798 -0.008778 0.005372 -0.009926 7.71230 7.49249 5.02820 -0.003164 -0.003821 -0.001441 8.81857 7.57145 3.63903 -0.008952 0.000983 0.004855 7.06390 7.60981 3.37029 -0.009258 -0.000829 -0.005706 3.16540 9.25446 2.54136 0.000811 0.003029 0.001554 3.49483 8.77565 4.22502 -0.001740 0.003779 0.000580 4.63321 8.33474 2.93784 -0.007934 0.005201 0.003747 5.08749 11.70349 1.49607 -0.011867 0.009954 -0.011134 2.99538 11.70087 4.35314 -0.013716 -0.010261 0.008779 11.16127 11.19884 3.93893 0.001802 0.006511 -0.001586 10.63572 11.97608 6.20243 -0.000657 0.017934 0.014737 14.06591 8.46292 6.08745 -0.012837 0.023777 -0.020890 13.40849 9.16346 3.84711 -0.008345 -0.025373 -0.038662 10.15611 7.47415 6.54920 0.001087 0.001238 -0.002225 12.28462 7.77238 7.74256 0.001605 -0.001654 -0.002777 9.27830 9.54315 8.27034 -0.002944 -0.002120 -0.002780 10.70682 9.82107 9.09424 0.003473 0.009755 0.009035 14.69000 11.40342 4.70210 -0.050318 -0.042610 0.013440 14.17354 11.54824 6.28432 -0.094015 -0.027747 -0.079816 19.37403 12.79197 8.51316 0.004492 -0.002231 -0.010033 20.51973 12.38560 7.23023 0.022633 0.002474 -0.002774 18.61428 12.49768 4.72601 -0.019907 -0.038159 0.016188 16.60654 11.40905 8.51802 0.019430 -0.002652 0.133871 15.94814 10.86766 6.96131 0.053073 -0.055946 0.021289 16.16865 12.60700 7.27209 0.044198 -0.065570 0.027396 17.97713 16.51179 6.97403 -0.000301 0.016995 -0.006922 18.06144 15.61358 8.50906 -0.000695 0.004114 -0.006838 17.03749 15.01996 7.18691 0.011814 0.009180 0.002263 19.53900 15.02698 4.51759 -0.000868 -0.007673 0.002569 20.86619 16.02203 7.64826 0.001876 0.006366 0.003788 19.56895 8.33105 5.19276 -0.001379 0.003405 0.011041 20.39837 8.02450 7.46606 0.002380 0.002557 0.004748 16.02300 5.76397 6.08082 -0.008954 -0.002774 0.003219 17.03081 7.26128 4.39398 -0.000117 -0.005757 0.007283 16.00675 8.30987 8.60633 -0.005840 -0.000666 0.005684 16.60638 5.93340 8.68864 0.006401 0.002615 -0.002017 18.37617 8.66911 10.04151 0.003106 0.010106 0.000734 18.98944 7.11523 10.01410 -0.001677 0.005752 0.002014 19.06560 5.37143 4.36475 -0.009093 -0.001718 0.002111 18.61323 4.39473 5.64729 0.001111 -0.015793 0.004772 ----------------------------------------------------------------------------------- total drift: -0.002668 -0.007988 0.008604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4663173084 eV energy without entropy= -383.5166399055 energy(sigma->0) = -383.48309151 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.493 0.013 2.178 5 0.673 1.508 0.017 2.198 6 0.671 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.986 0.240 1.905 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.274 1.913 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 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.235 0.014 3.212 27 0.965 2.235 0.014 3.214 28 0.975 2.195 0.006 3.176 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 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 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.165 56 0.161 0.002 0.000 0.164 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 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 729.913 User time (sec): 652.477 System time (sec): 77.435 Elapsed time (sec): 730.772 Maximum memory used (kb): 1303156. Average memory used (kb): N/A Minor page faults: 400551 Major page faults: 0 Voluntary context switches: 13127