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 07:12:43 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 0.228 0.525 0.348- 31 1.10 32 1.11 8 1.84 7 1.87 2 0.281 0.394 0.300- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.151 0.453 0.249- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.648 0.465- 53 1.10 52 1.17 12 1.67 13 1.92 5 0.578 0.594 0.546- 55 1.23 12 2.02 6 0.582 0.777 0.464- 59 1.10 60 1.11 58 1.11 13 1.93 7 0.281 0.487 0.306- 18 1.65 17 1.65 1 1.87 2 1.87 8 0.182 0.533 0.267- 20 1.66 19 1.68 1 1.84 3 1.87 9 0.370 0.536 0.379- 51 1.43 42 1.47 43 1.53 18 1.64 25 1.76 27 2.17 10 0.439 0.454 0.333- 45 1.52 25 1.76 11 0.385 0.416 0.510- 46 1.52 47 1.53 26 1.71 25 1.74 12 0.619 0.587 0.440- 4 1.67 22 1.68 21 1.86 5 2.02 13 0.634 0.732 0.417- 24 1.66 23 1.68 4 1.92 6 1.93 14 0.624 0.423 0.414- 64 1.49 63 1.52 22 1.65 28 1.75 15 0.558 0.323 0.343- 65 1.50 66 1.50 30 1.72 28 1.75 16 0.554 0.368 0.541- 67 1.50 68 1.50 29 1.68 28 1.79 17 0.295 0.518 0.207- 33 0.98 7 1.65 18 0.318 0.512 0.381- 9 1.64 7 1.65 19 0.207 0.561 0.174- 40 0.97 8 1.68 20 0.147 0.593 0.295- 41 0.97 8 1.66 21 0.582 0.591 0.340- 54 1.06 12 1.86 22 0.622 0.503 0.439- 14 1.65 12 1.68 23 0.626 0.718 0.308- 61 0.98 13 1.68 24 0.679 0.779 0.430- 62 0.98 13 1.66 25 0.398 0.464 0.416- 11 1.74 10 1.76 9 1.76 26 0.359 0.456 0.596- 48 1.02 49 1.03 11 1.71 27 0.415 0.570 0.275- 42 0.98 9 2.17 28 0.577 0.373 0.431- 14 1.75 15 1.75 16 1.79 29 0.590 0.387 0.623- 69 1.01 70 1.03 16 1.68 30 0.592 0.260 0.304- 71 1.01 72 1.02 15 1.72 31 0.217 0.496 0.406- 1 1.10 32 0.237 0.575 0.372- 1 1.11 33 0.270 0.541 0.177- 17 0.98 34 0.276 0.371 0.366- 2 1.10 35 0.313 0.375 0.274- 2 1.10 36 0.254 0.377 0.255- 2 1.10 37 0.124 0.460 0.199- 3 1.10 38 0.135 0.436 0.312- 3 1.10 39 0.173 0.413 0.226- 3 1.10 40 0.188 0.582 0.130- 19 0.97 41 0.118 0.580 0.322- 20 0.97 42 0.384 0.555 0.289- 27 0.98 9 1.47 43 0.374 0.595 0.444- 9 1.53 44 0.484 0.448 0.411- 45 0.457 0.415 0.254- 10 1.52 46 0.354 0.363 0.473- 11 1.52 47 0.428 0.385 0.546- 11 1.53 48 0.327 0.474 0.583- 26 1.02 49 0.375 0.488 0.638- 26 1.03 50 0.471 0.561 0.308- 51 0.378 0.595 0.328- 9 1.43 52 0.635 0.644 0.532- 4 1.17 53 0.691 0.639 0.460- 4 1.10 54 0.595 0.624 0.290- 21 1.06 55 0.573 0.606 0.626- 5 1.23 56 0.601 0.513 0.535- 57 0.540 0.609 0.488- 58 0.581 0.828 0.434- 6 1.11 59 0.584 0.784 0.537- 6 1.10 60 0.549 0.754 0.449- 6 1.11 61 0.632 0.755 0.268- 23 0.98 62 0.678 0.809 0.482- 24 0.98 63 0.634 0.418 0.314- 14 1.52 64 0.663 0.402 0.468- 14 1.49 65 0.516 0.291 0.375- 15 1.50 66 0.549 0.367 0.264- 15 1.50 67 0.518 0.419 0.558- 16 1.50 68 0.535 0.299 0.550- 16 1.50 69 0.594 0.436 0.641- 29 1.01 70 0.617 0.359 0.641- 29 1.03 71 0.617 0.272 0.260- 30 1.01 72 0.601 0.222 0.344- 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) 0.228172040 0.524584650 0.347606810 0.280953400 0.394031010 0.300092690 0.150732870 0.453099200 0.249381510 0.654924590 0.648225510 0.464784230 0.577969980 0.593717340 0.545812850 0.582135370 0.776956340 0.463718780 0.281161650 0.487241240 0.305667970 0.182068710 0.532906320 0.267126690 0.369865610 0.535949540 0.379114980 0.438747780 0.454044580 0.332688040 0.385169220 0.416181970 0.509867510 0.619189170 0.587066770 0.439574320 0.633881620 0.731735130 0.417048480 0.624091350 0.422992650 0.413541970 0.557885620 0.322977210 0.343486880 0.553976830 0.367979130 0.541319240 0.294793760 0.518293220 0.207211090 0.317618320 0.512318680 0.381093190 0.206756210 0.560566370 0.173963740 0.146623320 0.593044600 0.295413100 0.582251440 0.591231530 0.340296560 0.622017730 0.503113090 0.439084640 0.625961140 0.717546000 0.308092050 0.678835950 0.779422320 0.429937090 0.398094590 0.463891380 0.416214710 0.358500680 0.455964810 0.595682420 0.414586140 0.570182690 0.274818980 0.577009630 0.373086060 0.431229030 0.589978950 0.386988070 0.623484380 0.592067740 0.260373470 0.303801370 0.217365650 0.495790290 0.406414860 0.237151610 0.575104180 0.371743290 0.269859890 0.540678140 0.177041500 0.275674820 0.370733560 0.365561260 0.312616830 0.374712530 0.273523840 0.254229970 0.377230530 0.255328290 0.124179770 0.459587270 0.199457300 0.135132090 0.435877930 0.311841210 0.172911050 0.412889570 0.226133720 0.187709970 0.582331410 0.130075190 0.118278490 0.580145030 0.321709040 0.384455070 0.554616500 0.288929070 0.374352380 0.594757160 0.443565040 0.484468570 0.447516230 0.411024050 0.456703530 0.414773900 0.254073900 0.354289110 0.363096560 0.472526060 0.427822620 0.384599160 0.545833990 0.327232630 0.474168300 0.583362140 0.374762000 0.488176860 0.637787370 0.471001150 0.561413070 0.308498300 0.377940930 0.594969260 0.328116460 0.635359760 0.644297050 0.532289130 0.690820400 0.638882720 0.460099700 0.595073130 0.623871840 0.290408800 0.573350530 0.605556900 0.625891260 0.601192030 0.512810080 0.534609130 0.539639420 0.608982680 0.487968470 0.580996770 0.827916800 0.433995940 0.583702020 0.783885280 0.536675270 0.549421540 0.754246380 0.448527810 0.632156410 0.754823630 0.267632980 0.677620690 0.809439320 0.481690200 0.633761180 0.418450260 0.314197050 0.663076020 0.402080170 0.468438800 0.515696150 0.291011110 0.375452310 0.548995880 0.366717320 0.264102370 0.518311750 0.418741550 0.558297630 0.535059220 0.298723930 0.549644720 0.594039880 0.435561300 0.640831200 0.617377560 0.358632100 0.641277710 0.616554620 0.271717480 0.259873740 0.601313360 0.222076940 0.344202650 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) 0.22817204 0.52458465 0.34760681 0.28095340 0.39403101 0.30009269 0.15073287 0.45309920 0.24938151 0.65492459 0.64822551 0.46478423 0.57796998 0.59371734 0.54581285 0.58213537 0.77695634 0.46371878 0.28116165 0.48724124 0.30566797 0.18206871 0.53290632 0.26712669 0.36986561 0.53594954 0.37911498 0.43874778 0.45404458 0.33268804 0.38516922 0.41618197 0.50986751 0.61918917 0.58706677 0.43957432 0.63388162 0.73173513 0.41704848 0.62409135 0.42299265 0.41354197 0.55788562 0.32297721 0.34348688 0.55397683 0.36797913 0.54131924 0.29479376 0.51829322 0.20721109 0.31761832 0.51231868 0.38109319 0.20675621 0.56056637 0.17396374 0.14662332 0.59304460 0.29541310 0.58225144 0.59123153 0.34029656 0.62201773 0.50311309 0.43908464 0.62596114 0.71754600 0.30809205 0.67883595 0.77942232 0.42993709 0.39809459 0.46389138 0.41621471 0.35850068 0.45596481 0.59568242 0.41458614 0.57018269 0.27481898 0.57700963 0.37308606 0.43122903 0.58997895 0.38698807 0.62348438 0.59206774 0.26037347 0.30380137 0.21736565 0.49579029 0.40641486 0.23715161 0.57510418 0.37174329 0.26985989 0.54067814 0.17704150 0.27567482 0.37073356 0.36556126 0.31261683 0.37471253 0.27352384 0.25422997 0.37723053 0.25532829 0.12417977 0.45958727 0.19945730 0.13513209 0.43587793 0.31184121 0.17291105 0.41288957 0.22613372 0.18770997 0.58233141 0.13007519 0.11827849 0.58014503 0.32170904 0.38445507 0.55461650 0.28892907 0.37435238 0.59475716 0.44356504 0.48446857 0.44751623 0.41102405 0.45670353 0.41477390 0.25407390 0.35428911 0.36309656 0.47252606 0.42782262 0.38459916 0.54583399 0.32723263 0.47416830 0.58336214 0.37476200 0.48817686 0.63778737 0.47100115 0.56141307 0.30849830 0.37794093 0.59496926 0.32811646 0.63535976 0.64429705 0.53228913 0.69082040 0.63888272 0.46009970 0.59507313 0.62387184 0.29040880 0.57335053 0.60555690 0.62589126 0.60119203 0.51281008 0.53460913 0.53963942 0.60898268 0.48796847 0.58099677 0.82791680 0.43399594 0.58370202 0.78388528 0.53667527 0.54942154 0.75424638 0.44852781 0.63215641 0.75482363 0.26763298 0.67762069 0.80943932 0.48169020 0.63376118 0.41845026 0.31419705 0.66307602 0.40208017 0.46843880 0.51569615 0.29101111 0.37545231 0.54899588 0.36671732 0.26410237 0.51831175 0.41874155 0.55829763 0.53505922 0.29872393 0.54964472 0.59403988 0.43556130 0.64083120 0.61737756 0.35863210 0.64127771 0.61655462 0.27171748 0.25987374 0.60131336 0.22207694 0.34420265 position of ions in cartesian coordinates (Angst): 6.84516120 10.49169300 5.21410215 8.42860200 7.88062020 4.50139035 4.52198610 9.06198400 3.74072265 19.64773770 12.96451020 6.97176345 17.33909940 11.87434680 8.18719275 17.46406110 15.53912680 6.95578170 8.43484950 9.74482480 4.58501955 5.46206130 10.65812640 4.00690035 11.09596830 10.71899080 5.68672470 13.16243340 9.08089160 4.99032060 11.55507660 8.32363940 7.64801265 18.57567510 11.74133540 6.59361480 19.01644860 14.63470260 6.25572720 18.72274050 8.45985300 6.20312955 16.73656860 6.45954420 5.15230320 16.61930490 7.35958260 8.11978860 8.84381280 10.36586440 3.10816635 9.52854960 10.24637360 5.71639785 6.20268630 11.21132740 2.60945610 4.39869960 11.86089200 4.43119650 17.46754320 11.82463060 5.10444840 18.66053190 10.06226180 6.58626960 18.77883420 14.35092000 4.62138075 20.36507850 15.58844640 6.44905635 11.94283770 9.27782760 6.24322065 10.75502040 9.11929620 8.93523630 12.43758420 11.40365380 4.12228470 17.31028890 7.46172120 6.46843545 17.69936850 7.73976140 9.35226570 17.76203220 5.20746940 4.55702055 6.52096950 9.91580580 6.09622290 7.11454830 11.50208360 5.57614935 8.09579670 10.81356280 2.65562250 8.27024460 7.41467120 5.48341890 9.37850490 7.49425060 4.10285760 7.62689910 7.54461060 3.82992435 3.72539310 9.19174540 2.99185950 4.05396270 8.71755860 4.67761815 5.18733150 8.25779140 3.39200580 5.63129910 11.64662820 1.95112785 3.54835470 11.60290060 4.82563560 11.53365210 11.09233000 4.33393605 11.23057140 11.89514320 6.65347560 14.53405710 8.95032460 6.16536075 13.70110590 8.29547800 3.81110850 10.62867330 7.26193120 7.08789090 12.83467860 7.69198320 8.18750985 9.81697890 9.48336600 8.75043210 11.24286000 9.76353720 9.56681055 14.13003450 11.22826140 4.62747450 11.33822790 11.89938520 4.92174690 19.06079280 12.88594100 7.98433695 20.72461200 12.77765440 6.90149550 17.85219390 12.47743680 4.35613200 17.20051590 12.11113800 9.38836890 18.03576090 10.25620160 8.01913695 16.18918260 12.17965360 7.31952705 17.42990310 16.55833600 6.50993910 17.51106060 15.67770560 8.05012905 16.48264620 15.08492760 6.72791715 18.96469230 15.09647260 4.01449470 20.32862070 16.18878640 7.22535300 19.01283540 8.36900520 4.71295575 19.89228060 8.04160340 7.02658200 15.47088450 5.82022220 5.63178465 16.46987640 7.33434640 3.96153555 15.54935250 8.37483100 8.37446445 16.05177660 5.97447860 8.24467080 17.82119640 8.71122600 9.61246800 18.52132680 7.17264200 9.61916565 18.49663860 5.43434960 3.89810610 18.03940080 4.44153880 5.16303975 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2383 Maximum index for augmentation-charges 1425 (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) : 0.1428356E+04 (-0.4405875E+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 = 15172.12603395 -Hartree energ DENC = -20724.45523637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.32907601 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01765878 eigenvalues EBANDS = -1087.47581797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1428.35634903 eV energy without entropy = 1428.37400781 energy(sigma->0) = 1428.36223529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1192743E+04 (-0.1119158E+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 = 15172.12603395 -Hartree energ DENC = -20724.45523637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.32907601 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06017833 eigenvalues EBANDS = -2280.29653595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.61346815 eV energy without entropy = 235.55328982 energy(sigma->0) = 235.59340871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5659181E+03 (-0.5599209E+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 = 15172.12603395 -Hartree energ DENC = -20724.45523637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.32907601 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2846.16601900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -330.30459741 eV energy without entropy = -330.31619322 energy(sigma->0) = -330.30846268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7897653E+02 (-0.7824644E+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 = 15172.12603395 -Hartree energ DENC = -20724.45523637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.32907601 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2925.14254932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28112774 eV energy without entropy = -409.29272355 energy(sigma->0) = -409.28499301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2174909E+01 (-0.2165111E+01) number of electron 183.9999912 magnetization augmentation part 8.0662395 magnetization Broyden mixing: rms(total) = 0.41560E+01 rms(broyden)= 0.41534E+01 rms(prec ) = 0.43177E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -20724.45523637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.32907601 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2927.31745824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45603665 eV energy without entropy = -411.46763246 energy(sigma->0) = -411.45990192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4313245E+02 (-0.1586435E+02) number of electron 183.9999931 magnetization augmentation part 6.0665794 magnetization Broyden mixing: rms(total) = 0.20502E+01 rms(broyden)= 0.20492E+01 rms(prec ) = 0.20896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0787 1.0787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21139.12153683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.48607910 PAW double counting = 9898.99376117 -9753.13183025 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2488.92939896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.32359041 eV energy without entropy = -368.33518622 energy(sigma->0) = -368.32745568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3193672E+01 (-0.1294703E+01) number of electron 183.9999930 magnetization augmentation part 5.8789851 magnetization Broyden mixing: rms(total) = 0.10331E+01 rms(broyden)= 0.10328E+01 rms(prec ) = 0.10589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2170 1.1434 1.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21248.71222003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.60480614 PAW double counting = 14085.36494371 -13939.84363144 entropy T*S EENTRO = 0.01168275 eigenvalues EBANDS = -2381.92323867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.12991800 eV energy without entropy = -365.14160075 energy(sigma->0) = -365.13381225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1393257E+01 (-0.2213841E+00) number of electron 183.9999931 magnetization augmentation part 5.9073430 magnetization Broyden mixing: rms(total) = 0.45859E+00 rms(broyden)= 0.45854E+00 rms(prec ) = 0.47736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 2.1568 0.9329 1.1295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21325.95344526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.59120172 PAW double counting = 16367.79010309 -16222.48424585 entropy T*S EENTRO = 0.01159673 eigenvalues EBANDS = -2307.05961108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.73666110 eV energy without entropy = -363.74825782 energy(sigma->0) = -363.74052667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5362488E+00 (-0.7963247E-01) number of electron 183.9999930 magnetization augmentation part 5.9120430 magnetization Broyden mixing: rms(total) = 0.11586E+00 rms(broyden)= 0.11579E+00 rms(prec ) = 0.13532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 2.2669 1.0994 1.0994 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21399.95346857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.06404209 PAW double counting = 17906.66162015 -17761.52232515 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -2235.82961699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.20041232 eV energy without entropy = -363.21200893 energy(sigma->0) = -363.20427786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8113862E-01 (-0.1220452E-01) number of electron 183.9999930 magnetization augmentation part 5.9001520 magnetization Broyden mixing: rms(total) = 0.72523E-01 rms(broyden)= 0.72500E-01 rms(prec ) = 0.89872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 2.2269 1.4749 1.0393 1.0393 0.8132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21426.68973609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.86247085 PAW double counting = 18038.88660224 -17893.75706400 entropy T*S EENTRO = 0.01159878 eigenvalues EBANDS = -2209.80088502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.11927370 eV energy without entropy = -363.13087249 energy(sigma->0) = -363.12313996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3496720E-01 (-0.3456258E-02) number of electron 183.9999930 magnetization augmentation part 5.8901615 magnetization Broyden mixing: rms(total) = 0.46786E-01 rms(broyden)= 0.46778E-01 rms(prec ) = 0.63030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 2.2020 2.2020 1.0909 1.0909 0.8327 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21445.04896960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.21014144 PAW double counting = 18023.92027914 -17878.74925552 entropy T*S EENTRO = 0.01159739 eigenvalues EBANDS = -2191.79583890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08430651 eV energy without entropy = -363.09590390 energy(sigma->0) = -363.08817230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2393822E-01 (-0.1570353E-02) number of electron 183.9999930 magnetization augmentation part 5.8905611 magnetization Broyden mixing: rms(total) = 0.24133E-01 rms(broyden)= 0.24127E-01 rms(prec ) = 0.39052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 2.6142 2.6142 1.0798 1.0798 0.8179 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21465.26717004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.51003923 PAW double counting = 17987.13294495 -17841.91202048 entropy T*S EENTRO = 0.01159713 eigenvalues EBANDS = -2171.90349863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.06036829 eV energy without entropy = -363.07196542 energy(sigma->0) = -363.06423400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5955147E-02 (-0.1319301E-02) number of electron 183.9999930 magnetization augmentation part 5.8909088 magnetization Broyden mixing: rms(total) = 0.15853E-01 rms(broyden)= 0.15847E-01 rms(prec ) = 0.25995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4510 2.9418 2.4970 0.9970 0.9970 1.1785 1.1785 1.0252 0.7930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21483.89029604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.75006950 PAW double counting = 17948.61727321 -17803.36235470 entropy T*S EENTRO = 0.01159723 eigenvalues EBANDS = -2153.54844188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.05441314 eV energy without entropy = -363.06601038 energy(sigma->0) = -363.05827889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9734631E-02 (-0.9199564E-03) number of electron 183.9999930 magnetization augmentation part 5.8883486 magnetization Broyden mixing: rms(total) = 0.10935E-01 rms(broyden)= 0.10929E-01 rms(prec ) = 0.17297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 3.4995 2.5549 1.7283 1.2056 0.9976 0.9976 0.8009 0.9630 0.9630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21497.49734102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.88694817 PAW double counting = 17939.61695703 -17794.35357354 entropy T*S EENTRO = 0.01159667 eigenvalues EBANDS = -2140.09647462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.06414777 eV energy without entropy = -363.07574444 energy(sigma->0) = -363.06801333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1103607E-01 (-0.3993441E-03) number of electron 183.9999930 magnetization augmentation part 5.8886626 magnetization Broyden mixing: rms(total) = 0.66992E-02 rms(broyden)= 0.66952E-02 rms(prec ) = 0.10311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6824 4.8503 2.5793 2.3536 1.1327 1.1327 1.0459 1.0459 0.7878 0.9477 0.9477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21508.19675250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.95201096 PAW double counting = 17923.96637570 -17778.69040160 entropy T*S EENTRO = 0.01159652 eigenvalues EBANDS = -2129.48575245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.07518384 eV energy without entropy = -363.08678036 energy(sigma->0) = -363.07904935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9245874E-02 (-0.2860643E-03) number of electron 183.9999930 magnetization augmentation part 5.8879471 magnetization Broyden mixing: rms(total) = 0.41004E-02 rms(broyden)= 0.40975E-02 rms(prec ) = 0.58818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7074 5.6998 2.6348 2.4011 1.1652 1.1652 1.1556 0.9482 0.9482 0.7919 0.9357 0.9357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21515.93496235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.00552424 PAW double counting = 17925.07384051 -17779.79456733 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -2121.81360070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08442971 eV energy without entropy = -363.09602608 energy(sigma->0) = -363.08829517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6669879E-02 (-0.7199119E-04) number of electron 183.9999930 magnetization augmentation part 5.8884038 magnetization Broyden mixing: rms(total) = 0.37789E-02 rms(broyden)= 0.37771E-02 rms(prec ) = 0.48602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6710 5.7253 2.7481 2.4690 1.3036 1.3036 1.0066 1.0066 0.7908 0.9241 0.9241 0.9250 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21517.97951920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.00564174 PAW double counting = 17927.10456230 -17781.82361962 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -2119.77750067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09109959 eV energy without entropy = -363.10269590 energy(sigma->0) = -363.09496503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7019775E-02 (-0.3864738E-04) number of electron 183.9999930 magnetization augmentation part 5.8881697 magnetization Broyden mixing: rms(total) = 0.20273E-02 rms(broyden)= 0.20266E-02 rms(prec ) = 0.29122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7962 6.7022 3.2109 2.4395 2.1270 1.2167 1.2167 0.9938 0.9938 0.7913 0.9328 0.9328 0.8969 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21518.90798168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.00019214 PAW double counting = 17936.02580025 -17790.74634189 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -2118.84912405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09811937 eV energy without entropy = -363.10971568 energy(sigma->0) = -363.10198480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5292416E-02 (-0.3092041E-04) number of electron 183.9999930 magnetization augmentation part 5.8880112 magnetization Broyden mixing: rms(total) = 0.18351E-02 rms(broyden)= 0.18348E-02 rms(prec ) = 0.22195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8174 6.9977 3.6133 2.4023 2.4023 1.2162 1.2162 0.7936 0.9980 0.9970 0.9970 0.9523 0.9523 0.9528 0.9528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21519.90934693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.99338910 PAW double counting = 17939.24139475 -17793.96129491 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -2117.84688962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10341178 eV energy without entropy = -363.11500806 energy(sigma->0) = -363.10727721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2086531E-02 (-0.1003442E-04) number of electron 183.9999930 magnetization augmentation part 5.8878948 magnetization Broyden mixing: rms(total) = 0.11076E-02 rms(broyden)= 0.11073E-02 rms(prec ) = 0.13929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8156 7.3110 3.7512 2.4011 2.4011 1.3521 1.3521 1.0767 1.0767 0.7922 0.9378 0.9378 0.9523 0.9523 0.9702 0.9702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21520.22307133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.99047558 PAW double counting = 17938.32652032 -17793.04625806 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -2117.53250064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10549832 eV energy without entropy = -363.11709458 energy(sigma->0) = -363.10936374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1127579E-02 (-0.3971684E-05) number of electron 183.9999930 magnetization augmentation part 5.8879052 magnetization Broyden mixing: rms(total) = 0.67137E-03 rms(broyden)= 0.67097E-03 rms(prec ) = 0.90371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8559 7.6285 4.1953 2.4892 2.4892 1.3642 1.3642 1.2636 1.2636 1.1351 0.7930 0.9395 0.9395 0.9794 0.9794 0.9354 0.9354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21520.36606887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.98830707 PAW double counting = 17936.78867170 -17791.50825679 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -2117.38861481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10662589 eV energy without entropy = -363.11822216 energy(sigma->0) = -363.11049132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9124254E-03 (-0.3659657E-05) number of electron 183.9999930 magnetization augmentation part 5.8879752 magnetization Broyden mixing: rms(total) = 0.37081E-03 rms(broyden)= 0.37055E-03 rms(prec ) = 0.52858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9189 8.0620 4.9755 2.5911 2.5911 1.9347 1.3091 1.3091 1.2192 1.2192 0.9596 0.9596 0.7932 0.9472 0.9423 0.9423 0.9330 0.9330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21520.46945914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.98663769 PAW double counting = 17936.56125830 -17791.28066650 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -2117.28464447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10753832 eV energy without entropy = -363.11913458 energy(sigma->0) = -363.11140374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4830653E-03 (-0.1927847E-05) number of electron 183.9999930 magnetization augmentation part 5.8879451 magnetization Broyden mixing: rms(total) = 0.29898E-03 rms(broyden)= 0.29883E-03 rms(prec ) = 0.38097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9278 8.2683 5.2563 2.6814 2.6814 2.1610 1.2966 1.2966 1.2309 1.2309 0.9688 0.9688 0.7933 1.0736 1.0479 0.9359 0.9359 0.9362 0.9362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21520.53687122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.98642480 PAW double counting = 17936.32262763 -17791.04220588 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -2117.21733253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10802138 eV energy without entropy = -363.11961764 energy(sigma->0) = -363.11188680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1762672E-03 (-0.5634413E-06) number of electron 183.9999930 magnetization augmentation part 5.8879251 magnetization Broyden mixing: rms(total) = 0.15602E-03 rms(broyden)= 0.15593E-03 rms(prec ) = 0.22404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9522 8.3248 5.7397 3.0940 2.5680 2.1372 1.6504 1.3219 1.3219 0.9654 0.9654 1.2126 1.2126 0.9329 0.9329 0.7933 1.0191 1.0191 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21520.56858658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.98650459 PAW double counting = 17935.97188304 -17790.69147734 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -2117.18585717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10819765 eV energy without entropy = -363.11979391 energy(sigma->0) = -363.11206307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1306976E-03 (-0.5517849E-06) number of electron 183.9999930 magnetization augmentation part 5.8879119 magnetization Broyden mixing: rms(total) = 0.23802E-03 rms(broyden)= 0.23795E-03 rms(prec ) = 0.26198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9881 8.4858 6.0432 3.5762 2.5803 2.2982 1.9938 1.2593 1.2593 1.3001 1.3001 0.9570 0.9570 1.1439 1.1439 0.9399 0.9399 0.7935 0.9247 0.9331 0.9331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21520.58607404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.98646678 PAW double counting = 17935.90411443 -17790.62370521 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -2117.16846611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10832835 eV energy without entropy = -363.11992461 energy(sigma->0) = -363.11219377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5702461E-04 (-0.2758934E-06) number of electron 183.9999930 magnetization augmentation part 5.8879101 magnetization Broyden mixing: rms(total) = 0.62117E-04 rms(broyden)= 0.62045E-04 rms(prec ) = 0.84387E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0075 8.5170 6.4946 3.9341 2.5373 2.5373 1.7297 1.3136 1.3136 1.4998 1.4998 0.9588 0.9588 1.1694 1.1694 0.9371 0.9371 0.7934 1.0353 0.9600 0.9309 0.9309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21520.60441815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.98658983 PAW double counting = 17936.04023265 -17790.75977556 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -2117.15034995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10838537 eV energy without entropy = -363.11998164 energy(sigma->0) = -363.11225080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2540776E-04 (-0.2477868E-06) number of electron 183.9999930 magnetization augmentation part 5.8879197 magnetization Broyden mixing: rms(total) = 0.18902E-03 rms(broyden)= 0.18894E-03 rms(prec ) = 0.19759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9817 8.6217 6.5916 4.1388 2.6014 2.6014 1.9720 1.2187 1.2187 1.3342 1.3342 1.3140 0.9552 0.9552 1.1465 1.1465 0.9363 0.9363 1.0518 0.9338 0.9338 0.7935 0.8624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21520.60751199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.98648820 PAW double counting = 17936.09694103 -17790.81645986 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -2117.14720397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10841078 eV energy without entropy = -363.12000705 energy(sigma->0) = -363.11227620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6882476E-05 (-0.6219240E-07) number of electron 183.9999930 magnetization augmentation part 5.8879197 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15172.12603395 -Hartree energ DENC = -21520.61079714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.98644939 PAW double counting = 17936.05004346 -17790.76957623 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -2117.14387294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.10841766 eV energy without entropy = -363.12001393 energy(sigma->0) = -363.11228309 -------------------------------------------------------------------------------------------------------- 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 -57.5815 2 -57.5946 3 -58.0169 4 -58.0878 5 -57.8738 6 -58.0597 7 -93.1518 8 -93.4969 9 -93.7971 10 -94.2324 11 -93.1541 12 -93.8340 13 -93.9544 14 -93.3912 15 -92.8241 16 -92.8004 17 -79.4773 18 -79.9583 19 -80.4667 20 -80.2482 21 -78.8513 22 -80.3923 23 -80.4006 24 -80.3437 25 -72.6468 26 -72.6297 27 -72.5064 28 -72.0524 29 -72.4332 30 -72.3391 31 -41.7860 32 -41.6346 33 -43.4872 34 -41.3843 35 -41.3843 36 -41.4632 37 -41.8135 38 -41.8534 39 -41.7924 40 -44.7347 41 -44.6639 42 -46.1439 43 -39.9651 44 -38.7567 45 -41.2016 46 -39.7635 47 -39.8950 48 -43.1895 49 -43.1701 50 -39.9885 51 -42.9069 52 -42.1160 53 -42.1844 54 -42.2130 55 -40.6007 56 -40.5124 57 -39.5278 58 -41.6764 59 -41.6533 60 -41.5062 61 -44.6387 62 -44.6380 63 -39.8640 64 -39.9335 65 -39.8141 66 -39.6831 67 -39.4887 68 -39.8430 69 -43.0719 70 -42.9685 71 -43.1004 72 -43.0884 E-fermi : -3.3839 XC(G=0): -1.0426 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0263 2.00000 2 -24.9776 2.00000 3 -24.4858 2.00000 4 -24.4672 2.00000 5 -24.4566 2.00000 6 -24.3168 2.00000 7 -23.7289 2.00000 8 -22.3284 2.00000 9 -21.2437 2.00000 10 -20.7431 2.00000 11 -20.6298 2.00000 12 -20.4735 2.00000 13 -20.0288 2.00000 14 -19.5583 2.00000 15 -17.8801 2.00000 16 -17.3117 2.00000 17 -16.8152 2.00000 18 -16.7942 2.00000 19 -16.4211 2.00000 20 -14.5163 2.00000 21 -13.6683 2.00000 22 -13.5132 2.00000 23 -13.4660 2.00000 24 -13.3121 2.00000 25 -13.1886 2.00000 26 -12.7908 2.00000 27 -12.5455 2.00000 28 -12.4330 2.00000 29 -12.2584 2.00000 30 -12.1474 2.00000 31 -11.5649 2.00000 32 -11.5537 2.00000 33 -11.5410 2.00000 34 -11.4960 2.00000 35 -11.2015 2.00000 36 -11.1809 2.00000 37 -10.8568 2.00000 38 -10.4897 2.00000 39 -10.4411 2.00000 40 -10.2685 2.00000 41 -10.1668 2.00000 42 -10.0474 2.00000 43 -10.0234 2.00000 44 -9.8927 2.00000 45 -9.7678 2.00000 46 -9.7623 2.00000 47 -9.5814 2.00000 48 -9.4891 2.00000 49 -9.4515 2.00000 50 -9.3778 2.00000 51 -9.3570 2.00000 52 -9.2865 2.00000 53 -9.1750 2.00000 54 -9.0446 2.00000 55 -9.0230 2.00000 56 -8.7796 2.00000 57 -8.7445 2.00000 58 -8.6063 2.00000 59 -8.5234 2.00000 60 -8.4466 2.00000 61 -8.3895 2.00000 62 -8.3456 2.00000 63 -8.2173 2.00000 64 -8.0134 2.00000 65 -7.9894 2.00000 66 -7.9352 2.00000 67 -7.8803 2.00000 68 -7.8082 2.00000 69 -7.7528 2.00000 70 -7.4372 2.00000 71 -7.3967 2.00000 72 -7.3529 2.00000 73 -7.2643 2.00000 74 -7.0707 2.00000 75 -6.9436 2.00000 76 -6.9373 2.00000 77 -6.9047 2.00000 78 -6.8188 2.00000 79 -6.6764 2.00000 80 -6.5709 2.00000 81 -6.4442 2.00000 82 -6.1780 2.00000 83 -6.1209 2.00000 84 -5.9547 2.00000 85 -5.8834 2.00000 86 -5.8571 2.00000 87 -5.6482 2.00000 88 -5.5850 2.00000 89 -5.4449 2.00000 90 -5.3755 2.00000 91 -4.1546 2.00000 92 -3.5522 2.00000 93 -2.1423 -0.00000 94 -1.8493 -0.00000 95 -1.2910 -0.00000 96 -1.1173 -0.00000 97 -0.7921 -0.00000 98 -0.6415 -0.00000 99 -0.3700 -0.00000 100 -0.3251 -0.00000 101 -0.1634 -0.00000 102 -0.1486 -0.00000 103 -0.0732 -0.00000 104 0.0563 -0.00000 105 0.0996 -0.00000 106 0.1241 -0.00000 107 0.1964 -0.00000 108 0.2193 -0.00000 109 0.3193 -0.00000 110 0.3483 -0.00000 111 0.4054 -0.00000 112 0.4351 -0.00000 113 0.4722 -0.00000 114 0.5113 -0.00000 115 0.5926 -0.00000 116 0.6196 -0.00000 117 0.6429 -0.00000 118 0.6814 -0.00000 119 0.7261 -0.00000 120 0.7360 -0.00000 121 0.7732 -0.00000 122 0.7985 -0.00000 123 0.8361 -0.00000 124 0.8634 -0.00000 125 0.8882 -0.00000 126 0.9187 -0.00000 127 0.9244 -0.00000 128 0.9804 -0.00000 129 1.0277 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.181 13.538 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.538 18.001 0.001 0.004 -0.001 -0.004 -0.013 0.003 0.001 0.001 -4.316 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.001 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.001 8.432 -0.003 -0.004 8.444 -0.003 0.005 -18.657 0.005 -0.010 -0.010 -0.013 -0.003 8.440 -0.001 0.005 -18.649 0.003 0.002 0.003 0.005 -0.001 8.432 -0.010 0.003 -18.633 total augmentation occupancy for first ion, spin component: 1 7.376 -3.145 0.080 0.181 -0.018 0.012 0.029 -0.003 -3.145 1.368 -0.059 -0.146 0.022 -0.006 -0.016 0.002 0.080 -0.059 1.593 -0.004 -0.008 0.138 -0.003 0.005 0.181 -0.146 -0.004 1.597 0.011 -0.003 0.133 -0.001 -0.018 0.022 -0.008 0.011 1.633 0.005 -0.001 0.127 0.012 -0.006 0.138 -0.003 0.005 0.012 -0.001 0.001 0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000 -0.003 0.002 0.005 -0.001 0.127 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4090.46099 4674.59726 6407.05539 540.77470 -586.20115 1041.48842 Hartree 6092.63967 6844.54786 8583.43376 486.76007 -520.78186 1057.09292 E(xc) -717.40389 -718.34034 -717.33332 -0.23133 -0.58886 -0.49629 Local -12159.07562-13517.62396-16961.37600 -1024.99216 1083.11153 -2112.74085 n-local -52.47783 -49.75963 -53.52607 1.24838 5.38355 -0.22447 augment 9.35950 10.16247 8.86918 -0.48899 1.10198 -0.07129 Kinetic 2713.78712 2730.00640 2693.79660 5.50303 19.80746 11.35636 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.9473172 -13.6471812 -26.3177003 8.5736978 1.8326695 -3.5951883 in kB -1.7708185 -2.4294672 -4.6850692 1.5262871 0.3262513 -0.6400144 external PRESSURE = -2.9617849 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.118E+03 -.311E+02 -.108E+03 -.118E+03 0.301E+02 0.105E+03 -.839E+00 0.996E+00 0.319E+01 -.361E-04 -.560E-04 0.679E-04 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-.265E+00 0.416E-05 -.155E-04 -.201E-04 -.247E+02 -.546E+02 -.589E+02 0.255E+02 0.618E+02 0.610E+02 -.802E+00 -.704E+01 -.192E+01 0.217E-04 -.531E-05 -.132E-04 -.768E+02 0.566E+02 -.483E+02 0.816E+02 -.600E+02 0.499E+02 -.538E+01 0.378E+01 -.183E+01 0.248E-04 -.118E-04 -.218E-04 -.715E+02 0.113E+02 0.657E+02 0.769E+02 -.961E+01 -.707E+02 -.522E+01 -.161E+01 0.484E+01 -.424E-04 0.822E-05 0.460E-04 -.356E+02 0.846E+02 -.315E+02 0.375E+02 -.902E+02 0.358E+02 -.189E+01 0.551E+01 -.427E+01 -.292E-04 0.765E-04 -.322E-04 ----------------------------------------------------------------------------------------------- 0.453E+02 -.225E+02 -.536E+01 -.213E-12 -.256E-12 -.142E-12 -.453E+02 0.225E+02 0.536E+01 0.112E-02 -.498E-03 -.685E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.84516 10.49169 5.21410 -0.100556 -0.015094 0.061226 8.42860 7.88062 4.50139 0.005775 0.005915 0.036774 4.52199 9.06198 3.74072 -0.023920 -0.014189 -0.033351 19.64774 12.96451 6.97176 1.737684 2.817089 1.162274 17.33910 11.87435 8.18719 -1.636364 -1.495422 -1.686699 17.46406 15.53913 6.95578 0.396378 -0.109410 -0.023418 8.43485 9.74482 4.58502 -0.161339 0.017087 -0.066943 5.46206 10.65813 4.00690 -0.118146 0.023533 -0.029178 11.09597 10.71899 5.68672 -0.642468 -1.679762 5.495205 13.16243 9.08089 4.99032 4.223812 2.077945 2.898677 11.55508 8.32364 7.64801 0.228351 -1.239024 0.000196 18.57568 11.74134 6.59361 -7.733001 -3.537708 -1.627756 19.01645 14.63470 6.25573 -0.093459 -0.129341 -0.058581 18.72274 8.45985 6.20313 0.234790 -0.553719 -0.834781 16.73657 6.45954 5.15230 -0.400188 0.281210 -0.328286 16.61930 7.35958 8.11979 -0.891965 0.013601 -1.047753 8.84381 10.36586 3.10817 -0.098083 -0.045140 0.055314 9.52855 10.24637 5.71640 -0.089160 -0.088240 -0.259971 6.20269 11.21133 2.60946 -0.153830 0.040371 -0.156418 4.39870 11.86089 4.43120 -0.333091 0.099446 0.087744 17.46754 11.82463 5.10445 3.025014 1.873887 -0.018235 18.66053 10.06226 6.58627 0.973415 0.182845 -0.102817 18.77883 14.35092 4.62138 0.399058 0.471962 -0.069513 20.36508 15.58845 6.44906 -0.121516 0.752959 0.364595 11.94284 9.27783 6.24322 0.398037 0.732005 -2.202837 10.75502 9.11930 8.93524 -0.194372 0.513576 0.114983 12.43758 11.40365 4.12228 5.830166 0.125820 2.233612 17.31029 7.46172 6.46844 0.345200 0.435590 0.780632 17.69937 7.73976 9.35227 1.458123 -0.589637 0.866221 17.76203 5.20747 4.55702 -0.115804 0.000488 0.159981 6.52097 9.91581 6.09622 -0.073568 0.005007 0.019339 7.11455 11.50208 5.57615 -0.043453 -0.081773 -0.057660 8.09580 10.81356 2.65562 0.076291 0.000340 0.005103 8.27024 7.41467 5.48342 -0.023178 0.007340 0.064141 9.37850 7.49425 4.10286 0.006496 0.038802 -0.036349 7.62690 7.54461 3.82992 -0.039973 -0.080344 -0.069243 3.72539 9.19175 2.99186 -0.002408 -0.036561 -0.005510 4.05396 8.71756 4.67762 0.008112 0.013437 -0.024889 5.18733 8.25779 3.39201 -0.013274 0.003404 -0.015043 5.63130 11.64663 1.95113 0.128029 -0.071818 0.115400 3.54835 11.60290 4.82564 0.138835 0.048448 -0.068958 11.53365 11.09233 4.33394 -3.983699 -2.978862 -4.383715 11.23057 11.89514 6.65348 0.001400 -0.669182 0.250759 14.53406 8.95032 6.16536 -1.676632 -0.084908 -1.961282 13.70111 8.29548 3.81111 -1.108039 -0.016110 0.044977 10.62867 7.26193 7.08789 0.143822 0.184150 0.415036 12.83468 7.69198 8.18751 -0.445708 0.332846 -0.252976 9.81698 9.48337 8.75043 0.085250 -0.084836 0.056681 11.24286 9.76354 9.56681 -0.007530 -0.260768 -0.225472 14.13003 11.22826 4.62747 -1.118688 -1.496965 -0.691348 11.33823 11.89939 4.92175 -0.888656 4.670284 -1.445815 19.06079 12.88594 7.98434 1.854904 0.641952 -0.475009 20.72461 12.77765 6.90150 0.125534 0.568956 0.174298 17.85219 12.47744 4.35613 -1.060084 -1.649244 2.418881 17.20052 12.11114 9.38837 0.475515 -0.260851 -3.246035 18.03576 10.25620 8.01914 -2.122166 2.693233 0.829453 16.18918 12.17965 7.31953 2.657377 -1.442852 3.027153 17.42990 16.55834 6.50994 0.191177 -0.288258 0.039570 17.51106 15.67771 8.05013 0.047841 -0.075466 -0.071922 16.48265 15.08493 6.72792 0.352812 -0.216091 -0.034577 18.96469 15.09647 4.01449 -0.104666 -0.264092 0.238464 20.32862 16.18879 7.22535 0.106801 -0.224058 -0.483794 19.01284 8.36901 4.71296 -0.014602 -0.067661 0.425784 19.89228 8.04160 7.02658 -0.026603 -0.281454 -0.058489 15.47088 5.82022 5.63178 0.126790 0.017997 0.041593 16.46988 7.33435 3.96154 0.054278 -0.116663 0.125412 15.54935 8.37483 8.37446 0.000588 -0.113094 -0.301236 16.05178 5.97448 8.24467 0.188154 0.106360 0.031459 17.82120 8.71123 9.61247 -0.044972 0.244366 0.143107 18.52133 7.17264 9.61917 -0.529465 0.391118 -0.225529 18.49664 5.43435 3.89811 0.158745 0.035264 -0.128052 18.03940 4.44154 5.16304 0.050071 -0.110035 0.025400 ----------------------------------------------------------------------------------- total drift: 0.047505 -0.004989 0.007076 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -363.1084176645 eV energy without entropy= -363.1200139294 energy(sigma->0) = -363.11228309 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.673 1.504 0.013 2.190 2 0.672 1.507 0.017 2.197 3 0.672 1.504 0.017 2.193 4 0.685 1.518 0.014 2.218 5 0.671 1.205 0.006 1.882 6 0.668 1.477 0.017 2.162 7 0.671 0.972 0.337 1.980 8 0.674 0.969 0.324 1.966 9 0.662 0.986 0.347 1.995 10 0.684 0.802 0.128 1.614 11 0.677 0.972 0.235 1.884 12 0.676 0.896 0.303 1.875 13 0.666 0.920 0.302 1.889 14 0.671 0.949 0.266 1.885 15 0.678 0.978 0.237 1.892 16 0.680 0.983 0.238 1.901 17 1.244 2.948 0.010 4.202 18 1.246 2.963 0.006 4.215 19 1.242 2.950 0.010 4.202 20 1.245 2.945 0.010 4.201 21 1.260 2.819 0.007 4.087 22 1.244 2.962 0.005 4.210 23 1.245 2.940 0.010 4.195 24 1.248 2.935 0.011 4.193 25 0.986 2.166 0.007 3.158 26 0.966 2.227 0.014 3.206 27 1.126 1.842 0.015 2.983 28 0.974 2.176 0.006 3.156 29 0.964 2.246 0.013 3.224 30 0.965 2.237 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.180 0.009 0.000 0.189 43 0.145 0.001 0.000 0.145 44 0.124 0.000 0.000 0.124 45 0.139 0.001 0.000 0.139 46 0.149 0.001 0.000 0.150 47 0.146 0.001 0.000 0.147 48 0.159 0.004 0.000 0.164 49 0.158 0.004 0.000 0.162 50 0.098 0.000 0.000 0.098 51 0.148 0.003 0.000 0.151 52 0.141 0.003 0.000 0.143 53 0.158 0.002 0.000 0.160 54 0.131 0.004 0.000 0.135 55 0.134 0.001 0.000 0.136 56 0.101 0.001 0.000 0.102 57 0.114 0.001 0.000 0.115 58 0.159 0.002 0.000 0.161 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.151 0.006 0.000 0.157 62 0.151 0.005 0.000 0.157 63 0.149 0.001 0.000 0.149 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.150 0.001 0.000 0.151 68 0.150 0.001 0.000 0.151 69 0.160 0.004 0.000 0.165 70 0.157 0.004 0.000 0.161 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.03 54.60 2.95 90.57 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 669.444 User time (sec): 608.366 System time (sec): 61.078 Elapsed time (sec): 670.335 Maximum memory used (kb): 1292200. Average memory used (kb): N/A Minor page faults: 332032 Major page faults: 0 Voluntary context switches: 11456