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 13:58:24 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 0.216 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.87 2 0.268 0.396 0.280- 36 1.09 34 1.10 35 1.10 7 1.86 3 0.138 0.455 0.229- 37 1.10 39 1.10 38 1.10 8 1.88 4 0.647 0.642 0.485- 53 1.10 52 1.11 13 1.84 12 1.90 5 0.552 0.582 0.496- 56 1.07 55 1.09 57 1.10 12 1.87 6 0.594 0.776 0.484- 60 1.10 58 1.10 59 1.10 13 1.85 7 0.269 0.489 0.286- 18 1.64 17 1.65 2 1.86 1 1.87 8 0.170 0.535 0.247- 20 1.67 19 1.68 1 1.86 3 1.88 9 0.360 0.538 0.362- 43 1.49 42 1.50 18 1.67 25 1.75 10 0.448 0.471 0.357- 45 1.44 44 1.51 25 1.75 27 1.77 11 0.375 0.421 0.488- 47 1.48 46 1.49 26 1.71 25 1.75 12 0.608 0.576 0.440- 22 1.65 21 1.66 5 1.87 4 1.90 13 0.642 0.728 0.439- 24 1.65 23 1.66 4 1.84 6 1.85 14 0.635 0.421 0.434- 64 1.47 63 1.51 22 1.64 28 1.74 15 0.571 0.322 0.364- 65 1.51 66 1.52 28 1.69 30 1.71 16 0.565 0.368 0.558- 67 1.47 68 1.51 29 1.71 28 1.79 17 0.283 0.522 0.188- 33 0.98 7 1.65 18 0.308 0.511 0.358- 7 1.64 9 1.67 19 0.194 0.562 0.153- 40 0.96 8 1.68 20 0.134 0.596 0.275- 41 0.96 8 1.67 21 0.600 0.584 0.331- 54 0.99 12 1.66 22 0.627 0.500 0.460- 14 1.64 12 1.65 23 0.638 0.715 0.329- 61 0.97 13 1.66 24 0.689 0.769 0.454- 62 0.98 13 1.65 25 0.394 0.474 0.403- 10 1.75 9 1.75 11 1.75 26 0.347 0.460 0.572- 49 1.01 48 1.02 11 1.71 27 0.468 0.554 0.352- 50 0.99 51 1.04 10 1.77 28 0.589 0.371 0.449- 15 1.69 14 1.74 16 1.79 29 0.600 0.386 0.645- 69 1.00 70 1.01 16 1.71 30 0.604 0.259 0.325- 72 1.02 71 1.03 15 1.71 31 0.205 0.498 0.387- 1 1.10 32 0.224 0.577 0.352- 1 1.11 33 0.258 0.543 0.158- 17 0.98 34 0.263 0.373 0.346- 2 1.10 35 0.300 0.377 0.253- 2 1.10 36 0.242 0.379 0.235- 2 1.09 37 0.112 0.462 0.179- 3 1.10 38 0.123 0.438 0.292- 3 1.10 39 0.161 0.416 0.206- 3 1.10 40 0.176 0.584 0.110- 19 0.96 41 0.106 0.583 0.301- 20 0.96 42 0.376 0.559 0.271- 9 1.50 43 0.361 0.597 0.423- 9 1.49 44 0.477 0.426 0.413- 10 1.51 45 0.450 0.452 0.264- 10 1.44 46 0.344 0.371 0.448- 11 1.49 47 0.416 0.388 0.525- 11 1.48 48 0.315 0.476 0.561- 26 1.02 49 0.364 0.489 0.616- 26 1.01 50 0.493 0.572 0.317- 27 0.99 51 0.465 0.581 0.411- 27 1.04 52 0.643 0.642 0.558- 4 1.11 53 0.680 0.623 0.472- 4 1.10 54 0.613 0.626 0.307- 21 0.99 55 0.554 0.576 0.568- 5 1.09 56 0.533 0.540 0.474- 5 1.07 57 0.534 0.628 0.482- 5 1.10 58 0.594 0.826 0.454- 6 1.10 59 0.596 0.782 0.557- 6 1.10 60 0.563 0.751 0.469- 6 1.10 61 0.645 0.753 0.291- 23 0.97 62 0.690 0.804 0.500- 24 0.98 63 0.646 0.417 0.336- 14 1.51 64 0.674 0.401 0.487- 14 1.47 65 0.528 0.290 0.396- 15 1.51 66 0.561 0.365 0.283- 15 1.52 67 0.528 0.416 0.565- 16 1.47 68 0.548 0.298 0.569- 16 1.51 69 0.606 0.434 0.660- 29 1.00 70 0.627 0.357 0.658- 29 1.01 71 0.629 0.270 0.280- 30 1.03 72 0.614 0.221 0.366- 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) 0.216305450 0.526531230 0.328081790 0.268445340 0.396188150 0.279774970 0.138092910 0.455388510 0.229301220 0.646502940 0.642415720 0.484772550 0.552201290 0.581530660 0.496331300 0.594401370 0.775635730 0.483982480 0.269332030 0.488957120 0.285824620 0.169660090 0.535261370 0.247349310 0.360153730 0.538164100 0.362367370 0.447587090 0.470862390 0.356973210 0.375351500 0.421110490 0.488211040 0.607661380 0.575586430 0.440011740 0.641969000 0.727601850 0.438502910 0.635339690 0.421245120 0.433903630 0.570761200 0.321953360 0.364445260 0.564660820 0.368114110 0.558400510 0.282807040 0.521906720 0.188495010 0.307712630 0.510555050 0.358416130 0.194051490 0.561544670 0.153008210 0.133915830 0.595828260 0.274695480 0.600387350 0.584122160 0.330858800 0.627074180 0.499797290 0.460256830 0.638096720 0.714831110 0.329289620 0.688678300 0.769291780 0.453727590 0.394011780 0.473710390 0.402567190 0.346900840 0.460351440 0.571881690 0.468173990 0.553732720 0.351806070 0.588942260 0.370693490 0.449274340 0.600218670 0.386069120 0.644649640 0.604199380 0.259000720 0.325095580 0.204750470 0.498061380 0.386685960 0.224369520 0.577455200 0.351941670 0.257524580 0.542657730 0.157584730 0.263298780 0.373441600 0.345539800 0.300176850 0.377395030 0.253157030 0.241861990 0.379180030 0.235231580 0.111549840 0.461538710 0.179083950 0.122625400 0.437757350 0.291800820 0.160689040 0.415566520 0.205843670 0.175665540 0.584275060 0.109841720 0.105982510 0.583340140 0.300776520 0.375768500 0.558957930 0.271167040 0.361183740 0.596887900 0.423293070 0.476569960 0.425991510 0.413088360 0.450029270 0.451708880 0.264435500 0.344248450 0.371195570 0.448070480 0.415719600 0.388122330 0.524818730 0.315020540 0.475533220 0.560977260 0.363583770 0.489406920 0.615839010 0.493286610 0.572091340 0.317267290 0.465498230 0.580711130 0.410972230 0.642826150 0.642354770 0.558087580 0.680196320 0.622796310 0.472333060 0.613274610 0.626142950 0.306778600 0.553975180 0.575801240 0.568202760 0.532737780 0.540198410 0.473896460 0.534211080 0.628380700 0.481554870 0.593533180 0.825781650 0.454329750 0.596080550 0.781551730 0.556852010 0.562575500 0.751302480 0.468577860 0.645005610 0.752554570 0.291018140 0.689506470 0.803813410 0.500325450 0.646267100 0.417230900 0.335672130 0.674190120 0.400522040 0.487197600 0.528003490 0.289818570 0.395694610 0.561285440 0.364713970 0.282645360 0.527586390 0.416092210 0.564595040 0.547628770 0.297540000 0.569002140 0.606077440 0.433924600 0.659684850 0.626906790 0.357062490 0.657603200 0.629075290 0.269878770 0.280307140 0.613735170 0.220584460 0.365776900 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) 0.21630545 0.52653123 0.32808179 0.26844534 0.39618815 0.27977497 0.13809291 0.45538851 0.22930122 0.64650294 0.64241572 0.48477255 0.55220129 0.58153066 0.49633130 0.59440137 0.77563573 0.48398248 0.26933203 0.48895712 0.28582462 0.16966009 0.53526137 0.24734931 0.36015373 0.53816410 0.36236737 0.44758709 0.47086239 0.35697321 0.37535150 0.42111049 0.48821104 0.60766138 0.57558643 0.44001174 0.64196900 0.72760185 0.43850291 0.63533969 0.42124512 0.43390363 0.57076120 0.32195336 0.36444526 0.56466082 0.36811411 0.55840051 0.28280704 0.52190672 0.18849501 0.30771263 0.51055505 0.35841613 0.19405149 0.56154467 0.15300821 0.13391583 0.59582826 0.27469548 0.60038735 0.58412216 0.33085880 0.62707418 0.49979729 0.46025683 0.63809672 0.71483111 0.32928962 0.68867830 0.76929178 0.45372759 0.39401178 0.47371039 0.40256719 0.34690084 0.46035144 0.57188169 0.46817399 0.55373272 0.35180607 0.58894226 0.37069349 0.44927434 0.60021867 0.38606912 0.64464964 0.60419938 0.25900072 0.32509558 0.20475047 0.49806138 0.38668596 0.22436952 0.57745520 0.35194167 0.25752458 0.54265773 0.15758473 0.26329878 0.37344160 0.34553980 0.30017685 0.37739503 0.25315703 0.24186199 0.37918003 0.23523158 0.11154984 0.46153871 0.17908395 0.12262540 0.43775735 0.29180082 0.16068904 0.41556652 0.20584367 0.17566554 0.58427506 0.10984172 0.10598251 0.58334014 0.30077652 0.37576850 0.55895793 0.27116704 0.36118374 0.59688790 0.42329307 0.47656996 0.42599151 0.41308836 0.45002927 0.45170888 0.26443550 0.34424845 0.37119557 0.44807048 0.41571960 0.38812233 0.52481873 0.31502054 0.47553322 0.56097726 0.36358377 0.48940692 0.61583901 0.49328661 0.57209134 0.31726729 0.46549823 0.58071113 0.41097223 0.64282615 0.64235477 0.55808758 0.68019632 0.62279631 0.47233306 0.61327461 0.62614295 0.30677860 0.55397518 0.57580124 0.56820276 0.53273778 0.54019841 0.47389646 0.53421108 0.62838070 0.48155487 0.59353318 0.82578165 0.45432975 0.59608055 0.78155173 0.55685201 0.56257550 0.75130248 0.46857786 0.64500561 0.75255457 0.29101814 0.68950647 0.80381341 0.50032545 0.64626710 0.41723090 0.33567213 0.67419012 0.40052204 0.48719760 0.52800349 0.28981857 0.39569461 0.56128544 0.36471397 0.28264536 0.52758639 0.41609221 0.56459504 0.54762877 0.29754000 0.56900214 0.60607744 0.43392460 0.65968485 0.62690679 0.35706249 0.65760320 0.62907529 0.26987877 0.28030714 0.61373517 0.22058446 0.36577690 position of ions in cartesian coordinates (Angst): 6.48916350 10.53062460 4.92122685 8.05336020 7.92376300 4.19662455 4.14278730 9.10777020 3.43951830 19.39508820 12.84831440 7.27158825 16.56603870 11.63061320 7.44496950 17.83204110 15.51271460 7.25973720 8.07996090 9.77914240 4.28736930 5.08980270 10.70522740 3.71023965 10.80461190 10.76328200 5.43551055 13.42761270 9.41724780 5.35459815 11.26054500 8.42220980 7.32316560 18.22984140 11.51172860 6.60017610 19.25907000 14.55203700 6.57754365 19.06019070 8.42490240 6.50855445 17.12283600 6.43906720 5.46667890 16.93982460 7.36228220 8.37600765 8.48421120 10.43813440 2.82742515 9.23137890 10.21110100 5.37624195 5.82154470 11.23089340 2.29512315 4.01747490 11.91656520 4.12043220 18.01162050 11.68244320 4.96288200 18.81222540 9.99594580 6.90385245 19.14290160 14.29662220 4.93934430 20.66034900 15.38583560 6.80591385 11.82035340 9.47420780 6.03850785 10.40702520 9.20702880 8.57822535 14.04521970 11.07465440 5.27709105 17.66826780 7.41386980 6.73911510 18.00656010 7.72138240 9.66974460 18.12598140 5.18001440 4.87643370 6.14251410 9.96122760 5.80028940 6.73108560 11.54910400 5.27912505 7.72573740 10.85315460 2.36377095 7.89896340 7.46883200 5.18309700 9.00530550 7.54790060 3.79735545 7.25585970 7.58360060 3.52847370 3.34649520 9.23077420 2.68625925 3.67876200 8.75514700 4.37701230 4.82067120 8.31133040 3.08765505 5.26996620 11.68550120 1.64762580 3.17947530 11.66680280 4.51164780 11.27305500 11.17915860 4.06750560 10.83551220 11.93775800 6.34939605 14.29709880 8.51983020 6.19632540 13.50087810 9.03417760 3.96653250 10.32745350 7.42391140 6.72105720 12.47158800 7.76244660 7.87228095 9.45061620 9.51066440 8.41465890 10.90751310 9.78813840 9.23758515 14.79859830 11.44182680 4.75900935 13.96494690 11.61422260 6.16458345 19.28478450 12.84709540 8.37131370 20.40588960 12.45592620 7.08499590 18.39823830 12.52285900 4.60167900 16.61925540 11.51602480 8.52304140 15.98213340 10.80396820 7.10844690 16.02633240 12.56761400 7.22332305 17.80599540 16.51563300 6.81494625 17.88241650 15.63103460 8.35278015 16.87726500 15.02604960 7.02866790 19.35016830 15.05109140 4.36527210 20.68519410 16.07626820 7.50488175 19.38801300 8.34461800 5.03508195 20.22570360 8.01044080 7.30796400 15.84010470 5.79637140 5.93541915 16.83856320 7.29427940 4.23968040 15.82759170 8.32184420 8.46892560 16.42886310 5.95080000 8.53503210 18.18232320 8.67849200 9.89527275 18.80720370 7.14124980 9.86404800 18.87225870 5.39757540 4.20460710 18.41205510 4.41168920 5.48665350 -------------------------------------------------------------------------------------------------------- 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 563035. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8003. 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 2401 Maximum index for augmentation-charges 1422 (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) : 0.1452770E+04 (-0.4424114E+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 = 14846.28450669 -Hartree energ DENC = -20358.18795153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30867651 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03179989 eigenvalues EBANDS = -1105.51658854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.77039521 eV energy without entropy = 1452.73859532 energy(sigma->0) = 1452.75979525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1221460E+04 (-0.1145011E+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 = 14846.28450669 -Hartree energ DENC = -20358.18795153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30867651 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04051945 eigenvalues EBANDS = -2326.98578711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.30991620 eV energy without entropy = 231.26939675 energy(sigma->0) = 231.29640971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5931051E+03 (-0.5896387E+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 = 14846.28450669 -Hartree energ DENC = -20358.18795153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30867651 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03029490 eigenvalues EBANDS = -2920.08067048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.79519172 eV energy without entropy = -361.82548662 energy(sigma->0) = -361.80529002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7154119E+02 (-0.7129301E+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 = 14846.28450669 -Hartree energ DENC = -20358.18795153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30867651 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04163003 eigenvalues EBANDS = -2991.63319238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.33637850 eV energy without entropy = -433.37800853 energy(sigma->0) = -433.35025517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1635346E+01 (-0.1632516E+01) number of electron 184.0000061 magnetization augmentation part 8.2982172 magnetization Broyden mixing: rms(total) = 0.42827E+01 rms(broyden)= 0.42802E+01 rms(prec ) = 0.44428E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -20358.18795153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30867651 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04240737 eigenvalues EBANDS = -2993.26931550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.97172428 eV energy without entropy = -435.01413164 energy(sigma->0) = -434.98586006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4629428E+02 (-0.1481504E+02) number of electron 184.0000060 magnetization augmentation part 6.4081904 magnetization Broyden mixing: rms(total) = 0.20898E+01 rms(broyden)= 0.20890E+01 rms(prec ) = 0.21280E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 1.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -20787.67584944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.65145803 PAW double counting = 10168.89107106 -10023.42791927 entropy T*S EENTRO = 0.03816577 eigenvalues EBANDS = -2537.68057784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.67743940 eV energy without entropy = -388.71560517 energy(sigma->0) = -388.69016132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3539601E+01 (-0.1298871E+01) number of electron 184.0000061 magnetization augmentation part 6.1104852 magnetization Broyden mixing: rms(total) = 0.10424E+01 rms(broyden)= 0.10422E+01 rms(prec ) = 0.10675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 1.2938 1.2938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -20931.93757306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.94200616 PAW double counting = 15148.24873754 -15003.53685450 entropy T*S EENTRO = 0.03924142 eigenvalues EBANDS = -2397.41960865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.13783881 eV energy without entropy = -385.17708022 energy(sigma->0) = -385.15091928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1433276E+01 (-0.1851966E+00) number of electron 184.0000061 magnetization augmentation part 6.2088541 magnetization Broyden mixing: rms(total) = 0.42305E+00 rms(broyden)= 0.42302E+00 rms(prec ) = 0.44186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 2.3109 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21006.08920867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.89231864 PAW double counting = 17400.95264365 -17256.45003193 entropy T*S EENTRO = 0.01197733 eigenvalues EBANDS = -2325.54847371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70456240 eV energy without entropy = -383.71653974 energy(sigma->0) = -383.70855485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5768809E+00 (-0.6280592E-01) number of electron 184.0000061 magnetization augmentation part 6.1777711 magnetization Broyden mixing: rms(total) = 0.90745E-01 rms(broyden)= 0.90689E-01 rms(prec ) = 0.11153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 2.2778 1.0366 1.0366 1.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21092.68561999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18096231 PAW double counting = 19141.98915197 -18997.80864232 entropy T*S EENTRO = 0.01280461 eigenvalues EBANDS = -2242.34255039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12768154 eV energy without entropy = -383.14048614 energy(sigma->0) = -383.13194974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5287526E-01 (-0.1099217E-01) number of electron 184.0000061 magnetization augmentation part 6.1657080 magnetization Broyden mixing: rms(total) = 0.67183E-01 rms(broyden)= 0.67164E-01 rms(prec ) = 0.84167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.2079 0.8846 1.1103 1.1103 1.5512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21114.18658773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64882624 PAW double counting = 19156.74090930 -19012.50605582 entropy T*S EENTRO = 0.01448852 eigenvalues EBANDS = -2221.31259908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07480628 eV energy without entropy = -383.08929480 energy(sigma->0) = -383.07963579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3121265E-01 (-0.1553852E-02) number of electron 184.0000061 magnetization augmentation part 6.1678837 magnetization Broyden mixing: rms(total) = 0.36718E-01 rms(broyden)= 0.36713E-01 rms(prec ) = 0.54481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.3239 2.3239 0.9761 0.9761 1.1053 1.1053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21131.67148299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91727314 PAW double counting = 19149.86698319 -19005.56202925 entropy T*S EENTRO = 0.01357827 eigenvalues EBANDS = -2204.13412828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04359364 eV energy without entropy = -383.05717191 energy(sigma->0) = -383.04811973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2416406E-01 (-0.1756299E-02) number of electron 184.0000061 magnetization augmentation part 6.1649262 magnetization Broyden mixing: rms(total) = 0.20832E-01 rms(broyden)= 0.20827E-01 rms(prec ) = 0.34340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 2.9075 2.5457 0.9334 1.1255 1.1255 1.0581 1.0581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21156.74338431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35793344 PAW double counting = 19152.97675729 -19008.62149091 entropy T*S EENTRO = 0.01273891 eigenvalues EBANDS = -2179.52819627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01942958 eV energy without entropy = -383.03216849 energy(sigma->0) = -383.02367588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1837345E-02 (-0.1830221E-02) number of electron 184.0000061 magnetization augmentation part 6.1610890 magnetization Broyden mixing: rms(total) = 0.14712E-01 rms(broyden)= 0.14705E-01 rms(prec ) = 0.22775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 3.2756 2.4889 1.3081 1.3081 1.0427 1.0427 0.9013 0.9013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21175.70211667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60570013 PAW double counting = 19128.96788720 -18984.58584764 entropy T*S EENTRO = 0.01228191 eigenvalues EBANDS = -2160.84170945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01759223 eV energy without entropy = -383.02987414 energy(sigma->0) = -383.02168620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1060236E-01 (-0.8806845E-03) number of electron 184.0000061 magnetization augmentation part 6.1597852 magnetization Broyden mixing: rms(total) = 0.12969E-01 rms(broyden)= 0.12961E-01 rms(prec ) = 0.17581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5949 3.6859 2.4543 1.5234 1.2253 1.2253 0.9546 0.9546 1.1655 1.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21186.42573560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68851996 PAW double counting = 19113.02607890 -18968.63604960 entropy T*S EENTRO = 0.01203065 eigenvalues EBANDS = -2150.21925118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02819459 eV energy without entropy = -383.04022524 energy(sigma->0) = -383.03220481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1077809E-01 (-0.3598423E-03) number of electron 184.0000061 magnetization augmentation part 6.1604282 magnetization Broyden mixing: rms(total) = 0.67045E-02 rms(broyden)= 0.66998E-02 rms(prec ) = 0.99640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7226 5.0141 2.4850 2.3386 1.0959 1.0959 1.1038 1.1038 1.0897 0.9497 0.9497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21194.87110136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74327898 PAW double counting = 19106.65507638 -18962.26001890 entropy T*S EENTRO = 0.01184136 eigenvalues EBANDS = -2141.84426142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03897267 eV energy without entropy = -383.05081404 energy(sigma->0) = -383.04291979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9207278E-02 (-0.1484912E-03) number of electron 184.0000061 magnetization augmentation part 6.1605737 magnetization Broyden mixing: rms(total) = 0.60230E-02 rms(broyden)= 0.60217E-02 rms(prec ) = 0.74164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7796 5.8019 2.7233 2.3761 1.1394 1.1394 1.1245 1.1245 1.1754 1.1754 0.8978 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21201.00688689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76254022 PAW double counting = 19100.84024750 -18956.44163308 entropy T*S EENTRO = 0.01178053 eigenvalues EBANDS = -2135.74044053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04817995 eV energy without entropy = -383.05996049 energy(sigma->0) = -383.05210680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7618401E-02 (-0.1479201E-03) number of electron 184.0000061 magnetization augmentation part 6.1605106 magnetization Broyden mixing: rms(total) = 0.45601E-02 rms(broyden)= 0.45563E-02 rms(prec ) = 0.54555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6904 5.8066 2.7706 2.3817 1.1447 1.1447 1.2094 1.2094 1.1273 1.1273 0.9558 0.8295 0.5775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21203.13742565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76273542 PAW double counting = 19102.63998732 -18958.24129802 entropy T*S EENTRO = 0.01177230 eigenvalues EBANDS = -2133.61778202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05579835 eV energy without entropy = -383.06757065 energy(sigma->0) = -383.05972245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5281775E-02 (-0.2751860E-04) number of electron 184.0000061 magnetization augmentation part 6.1599249 magnetization Broyden mixing: rms(total) = 0.34333E-02 rms(broyden)= 0.34327E-02 rms(prec ) = 0.41523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8271 6.5756 3.3121 2.4017 2.1817 0.9944 0.9944 1.2299 1.2299 0.9200 0.9173 0.9173 1.0387 1.0387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21203.70182754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76030170 PAW double counting = 19108.35239394 -18963.95529924 entropy T*S EENTRO = 0.01176762 eigenvalues EBANDS = -2133.05462889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06108013 eV energy without entropy = -383.07284775 energy(sigma->0) = -383.06500267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7037260E-02 (-0.5507037E-04) number of electron 184.0000061 magnetization augmentation part 6.1597130 magnetization Broyden mixing: rms(total) = 0.16425E-02 rms(broyden)= 0.16419E-02 rms(prec ) = 0.20264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8685 7.3671 3.6694 2.3860 2.3860 1.0299 1.0299 1.1271 1.1271 1.1111 1.1111 0.9178 0.9178 0.9893 0.9893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21204.92156859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75275305 PAW double counting = 19115.55737156 -18971.15989298 entropy T*S EENTRO = 0.01175934 eigenvalues EBANDS = -2131.83475206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06811739 eV energy without entropy = -383.07987673 energy(sigma->0) = -383.07203717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2114172E-02 (-0.1362689E-04) number of electron 184.0000061 magnetization augmentation part 6.1598115 magnetization Broyden mixing: rms(total) = 0.14294E-02 rms(broyden)= 0.14286E-02 rms(prec ) = 0.16591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8660 7.7489 3.9545 2.4332 2.4332 1.0010 1.0010 1.0783 1.0783 1.2072 1.2072 1.1410 1.1410 0.8687 0.8687 0.8282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.15030634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74787004 PAW double counting = 19114.83446836 -18970.43635998 entropy T*S EENTRO = 0.01175627 eigenvalues EBANDS = -2131.60387221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07023156 eV energy without entropy = -383.08198783 energy(sigma->0) = -383.07415032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1134234E-02 (-0.3542254E-05) number of electron 184.0000061 magnetization augmentation part 6.1598581 magnetization Broyden mixing: rms(total) = 0.83410E-03 rms(broyden)= 0.83396E-03 rms(prec ) = 0.10134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8973 8.0068 4.4205 2.5063 2.5063 1.0423 1.0423 1.4203 1.4203 1.0969 1.0969 1.1328 1.1328 0.9132 0.9132 0.8530 0.8530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.23572433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74524531 PAW double counting = 19114.55002167 -18970.15163535 entropy T*S EENTRO = 0.01175914 eigenvalues EBANDS = -2131.51724452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07136580 eV energy without entropy = -383.08312494 energy(sigma->0) = -383.07528551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8723067E-03 (-0.5547265E-05) number of electron 184.0000061 magnetization augmentation part 6.1598205 magnetization Broyden mixing: rms(total) = 0.73152E-03 rms(broyden)= 0.73102E-03 rms(prec ) = 0.82807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9121 8.0454 4.9200 2.6194 2.6194 2.0033 1.0211 1.0211 1.0828 1.0828 1.1852 1.1852 0.9841 0.9841 0.8515 0.9414 0.9794 0.9794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.28739887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74391664 PAW double counting = 19113.88362572 -18969.48522590 entropy T*S EENTRO = 0.01176076 eigenvalues EBANDS = -2131.46512874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07223810 eV energy without entropy = -383.08399886 energy(sigma->0) = -383.07615835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4132590E-03 (-0.1024470E-05) number of electron 184.0000061 magnetization augmentation part 6.1598480 magnetization Broyden mixing: rms(total) = 0.36910E-03 rms(broyden)= 0.36904E-03 rms(prec ) = 0.44364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9471 8.3727 5.2257 3.0158 2.5455 2.1825 1.0505 1.0505 1.2318 1.2318 1.2437 1.2437 1.0793 1.0793 0.9380 0.9380 0.8443 0.8868 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.30561668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74301938 PAW double counting = 19112.93330304 -18968.53499162 entropy T*S EENTRO = 0.01175996 eigenvalues EBANDS = -2131.44633773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07265136 eV energy without entropy = -383.08441132 energy(sigma->0) = -383.07657135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2109784E-03 (-0.1818002E-05) number of electron 184.0000061 magnetization augmentation part 6.1599788 magnetization Broyden mixing: rms(total) = 0.52036E-03 rms(broyden)= 0.51997E-03 rms(prec ) = 0.55456E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8853 8.3407 5.4135 2.9955 2.5305 2.1108 1.0337 1.0337 1.3586 1.3586 1.1650 1.1650 1.0864 1.0864 0.8711 0.8711 0.9278 0.9278 0.7721 0.7721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.36105597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74342101 PAW double counting = 19112.69667494 -18968.29833689 entropy T*S EENTRO = 0.01175955 eigenvalues EBANDS = -2131.39153725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07286234 eV energy without entropy = -383.08462189 energy(sigma->0) = -383.07678219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3282262E-04 (-0.1623974E-06) number of electron 184.0000061 magnetization augmentation part 6.1599311 magnetization Broyden mixing: rms(total) = 0.35968E-03 rms(broyden)= 0.35965E-03 rms(prec ) = 0.39194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9047 8.5049 5.5765 3.2045 2.3916 2.2721 1.0821 1.0821 1.1660 1.1660 1.4449 1.3290 1.3290 1.0334 1.0334 0.9617 0.9617 0.9015 0.9015 0.9076 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.37607503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74391855 PAW double counting = 19112.97376295 -18968.57560837 entropy T*S EENTRO = 0.01176006 eigenvalues EBANDS = -2131.37686562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07289516 eV energy without entropy = -383.08465522 energy(sigma->0) = -383.07681518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8066788E-04 (-0.7042313E-06) number of electron 184.0000061 magnetization augmentation part 6.1598123 magnetization Broyden mixing: rms(total) = 0.27947E-03 rms(broyden)= 0.27899E-03 rms(prec ) = 0.30043E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8720 8.5974 5.7370 3.3526 2.4859 2.3402 1.0456 1.0456 1.2193 1.2193 1.3639 1.2563 1.2563 1.0371 1.0371 0.9222 0.9222 1.0349 0.9018 0.9018 0.8176 0.8176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.39649063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74431706 PAW double counting = 19113.24095195 -18968.84288894 entropy T*S EENTRO = 0.01176123 eigenvalues EBANDS = -2131.35683878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07297583 eV energy without entropy = -383.08473706 energy(sigma->0) = -383.07689624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2283646E-04 (-0.1164543E-06) number of electron 184.0000061 magnetization augmentation part 6.1598286 magnetization Broyden mixing: rms(total) = 0.22796E-03 rms(broyden)= 0.22794E-03 rms(prec ) = 0.24481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9039 8.6789 6.1000 3.7412 2.4928 2.4928 1.8763 1.0408 1.0408 1.0565 1.0565 1.3423 1.2045 1.2045 1.0695 1.0695 0.9415 0.9415 0.9739 0.9739 0.9687 0.8740 0.7455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.39264852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74394620 PAW double counting = 19113.11222245 -18968.71403483 entropy T*S EENTRO = 0.01176127 eigenvalues EBANDS = -2131.36045752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07299867 eV energy without entropy = -383.08475994 energy(sigma->0) = -383.07691909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3144670E-04 (-0.1280696E-06) number of electron 184.0000061 magnetization augmentation part 6.1598617 magnetization Broyden mixing: rms(total) = 0.80715E-04 rms(broyden)= 0.80567E-04 rms(prec ) = 0.93838E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9218 8.7342 6.3927 4.0567 2.5818 2.5818 2.1518 1.1032 1.1032 1.0737 1.0737 1.2103 1.2103 1.2773 1.2773 1.0618 1.0618 0.9263 0.9263 0.9504 0.9143 0.9143 0.8097 0.8097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.39634398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74391503 PAW double counting = 19113.12044130 -18968.72221543 entropy T*S EENTRO = 0.01176138 eigenvalues EBANDS = -2131.35680069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07303011 eV energy without entropy = -383.08479149 energy(sigma->0) = -383.07695057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1555884E-04 (-0.9775608E-07) number of electron 184.0000061 magnetization augmentation part 6.1598665 magnetization Broyden mixing: rms(total) = 0.10779E-03 rms(broyden)= 0.10771E-03 rms(prec ) = 0.11433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9130 8.7865 6.5699 4.3213 2.7815 2.3752 2.0099 1.0477 1.0477 1.4852 1.4852 1.3388 1.3388 1.0561 1.0561 1.0619 1.0619 0.9408 0.9408 0.9490 0.9490 0.8888 0.8302 0.8302 0.7583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.40064348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74388679 PAW double counting = 19113.11936303 -18968.72114736 entropy T*S EENTRO = 0.01176108 eigenvalues EBANDS = -2131.35247802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07304567 eV energy without entropy = -383.08480675 energy(sigma->0) = -383.07696603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7401417E-05 (-0.4080373E-07) number of electron 184.0000061 magnetization augmentation part 6.1598665 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14846.28450669 -Hartree energ DENC = -21205.39951784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74375192 PAW double counting = 19113.06515817 -18968.66689537 entropy T*S EENTRO = 0.01176102 eigenvalues EBANDS = -2131.35352326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07305307 eV energy without entropy = -383.08481410 energy(sigma->0) = -383.07697342 -------------------------------------------------------------------------------------------------------- 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 -57.5213 2 -57.3621 3 -57.9322 4 -57.5902 5 -57.3600 6 -58.0059 7 -92.9227 8 -93.4759 9 -92.9901 10 -92.6937 11 -92.7192 12 -93.1882 13 -93.4828 14 -93.2028 15 -92.6591 16 -93.0372 17 -79.3108 18 -79.5558 19 -80.3904 20 -80.1952 21 -79.5020 22 -79.8880 23 -80.5662 24 -80.3209 25 -71.8997 26 -72.2913 27 -71.8680 28 -72.0679 29 -72.5883 30 -72.2591 31 -41.6736 32 -41.5566 33 -43.3575 34 -41.2084 35 -41.1614 36 -41.2876 37 -41.7038 38 -41.7415 39 -41.6683 40 -44.7856 41 -44.7842 42 -39.5182 43 -39.7303 44 -39.5782 45 -39.8101 46 -39.6303 47 -39.8337 48 -43.0083 49 -43.0849 50 -42.9495 51 -42.3530 52 -41.7242 53 -41.6677 54 -43.4130 55 -41.3886 56 -41.4018 57 -41.3294 58 -41.8715 59 -41.8830 60 -41.8339 61 -44.8800 62 -44.6181 63 -39.7854 64 -40.0669 65 -39.5479 66 -39.4350 67 -40.0605 68 -39.8377 69 -43.4675 70 -43.3886 71 -42.8767 72 -42.9542 E-fermi : -4.7693 XC(G=0): -1.0265 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1521 2.00000 2 -24.9889 2.00000 3 -24.5358 2.00000 4 -24.4518 2.00000 5 -24.1585 2.00000 6 -23.9745 2.00000 7 -23.6389 2.00000 8 -23.4180 2.00000 9 -20.8559 2.00000 10 -20.5102 2.00000 11 -20.4272 2.00000 12 -20.0770 2.00000 13 -19.7448 2.00000 14 -19.4260 2.00000 15 -17.3358 2.00000 16 -17.1850 2.00000 17 -16.8200 2.00000 18 -16.6650 2.00000 19 -16.3808 2.00000 20 -16.2642 2.00000 21 -13.7654 2.00000 22 -13.5614 2.00000 23 -13.4430 2.00000 24 -13.1133 2.00000 25 -12.9124 2.00000 26 -12.7763 2.00000 27 -12.6025 2.00000 28 -12.4940 2.00000 29 -12.2388 2.00000 30 -12.0582 2.00000 31 -11.8284 2.00000 32 -11.6944 2.00000 33 -11.5572 2.00000 34 -11.5303 2.00000 35 -11.3335 2.00000 36 -10.9325 2.00000 37 -10.6363 2.00000 38 -10.4244 2.00000 39 -10.2661 2.00000 40 -10.1235 2.00000 41 -10.0370 2.00000 42 -9.9059 2.00000 43 -9.8826 2.00000 44 -9.7542 2.00000 45 -9.7341 2.00000 46 -9.6597 2.00000 47 -9.5030 2.00000 48 -9.4490 2.00000 49 -9.3960 2.00000 50 -9.3283 2.00000 51 -9.2951 2.00000 52 -9.2594 2.00000 53 -9.0904 2.00000 54 -9.0690 2.00000 55 -9.0207 2.00000 56 -8.8833 2.00000 57 -8.8701 2.00000 58 -8.7786 2.00000 59 -8.6300 2.00000 60 -8.5860 2.00000 61 -8.4193 2.00000 62 -8.2951 2.00000 63 -8.1985 2.00000 64 -8.1800 2.00000 65 -8.1347 2.00000 66 -8.0293 2.00000 67 -7.9619 2.00000 68 -7.8887 2.00000 69 -7.8499 2.00000 70 -7.7391 2.00000 71 -7.5716 2.00000 72 -7.4823 2.00000 73 -7.4564 2.00000 74 -7.3174 2.00000 75 -7.2172 2.00000 76 -7.0823 2.00000 77 -7.0080 2.00000 78 -6.9553 2.00000 79 -6.8398 2.00000 80 -6.7534 2.00000 81 -6.7322 2.00000 82 -6.6594 2.00000 83 -6.6510 2.00000 84 -6.4771 2.00000 85 -6.2447 2.00000 86 -6.0221 2.00000 87 -5.8708 2.00000 88 -5.8223 2.00000 89 -5.7010 2.00000 90 -5.3789 2.00014 91 -5.3648 2.00021 92 -4.9375 1.99965 93 -0.8557 -0.00000 94 -0.7198 -0.00000 95 -0.4490 -0.00000 96 -0.2991 -0.00000 97 -0.1986 -0.00000 98 -0.1264 -0.00000 99 -0.0105 -0.00000 100 0.0057 -0.00000 101 0.1774 -0.00000 102 0.2320 -0.00000 103 0.2934 -0.00000 104 0.3638 -0.00000 105 0.3920 -0.00000 106 0.4077 -0.00000 107 0.5141 -0.00000 108 0.5287 -0.00000 109 0.5679 0.00000 110 0.6404 0.00000 111 0.6496 0.00000 112 0.6777 0.00000 113 0.6936 0.00000 114 0.7172 0.00000 115 0.7712 0.00000 116 0.7889 0.00000 117 0.8113 0.00000 118 0.8364 0.00000 119 0.8515 0.00000 120 0.8799 0.00000 121 0.9078 0.00000 122 0.9218 0.00000 123 0.9821 0.00000 124 1.0610 0.00000 125 1.0688 0.00000 126 1.0922 0.00000 127 1.1119 0.00000 128 1.1250 0.00000 129 1.1713 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 10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.532 17.993 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005 0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002 -0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.427 -0.004 -0.005 8.439 -0.003 0.005 -18.648 0.005 -0.009 -0.010 -0.013 -0.003 8.434 -0.002 0.005 -18.639 0.003 0.004 0.005 0.005 -0.002 8.427 -0.009 0.003 -18.624 total augmentation occupancy for first ion, spin component: 1 7.298 -3.100 0.091 0.192 -0.029 0.014 0.030 -0.005 -3.100 1.344 -0.071 -0.152 0.035 -0.008 -0.017 0.003 0.091 -0.071 1.592 -0.001 -0.009 0.138 -0.003 0.005 0.192 -0.152 -0.001 1.587 -0.001 -0.003 0.132 -0.002 -0.029 0.035 -0.009 -0.001 1.616 0.005 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.005 -0.002 0.125 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 4848.76419 4327.00706 5670.50073 648.79511 -454.71708 1266.72825 Hartree 6832.48336 6450.74308 7922.18127 565.44615 -391.95949 1227.34325 E(xc) -724.40290 -724.60932 -724.58340 0.28881 -0.39333 -0.14974 Local -13670.94567-12764.34201-15563.62192 -1208.27618 826.21178 -2498.90956 n-local -66.14641 -63.66800 -63.70035 -1.60249 1.80755 -0.89649 augment 10.95797 10.16717 9.99169 -0.28508 1.33813 -0.05456 Kinetic 2749.97817 2742.30385 2727.98486 -4.32905 20.12887 7.58172 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.5485472 -9.6354383 -8.4843785 0.0372765 2.4164385 1.6428691 in kB -1.1657704 -1.7152979 -1.5103865 0.0066360 0.4301737 0.2924631 external PRESSURE = -1.4638183 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 ----------------------------------------------------------------------------------------------- 0.104E+03 -.322E+02 -.106E+03 -.103E+03 0.309E+02 0.103E+03 -.147E+01 0.136E+01 0.312E+01 -.508E-04 -.323E-04 -.282E-04 0.595E+02 0.185E+03 0.281E+02 -.591E+02 -.182E+03 -.278E+02 -.430E+00 -.300E+01 -.335E+00 0.447E-04 -.216E-04 -.531E-04 0.157E+03 0.112E+03 0.258E+02 -.155E+03 -.110E+03 -.256E+02 -.161E+01 -.264E+01 -.223E+00 0.620E-04 0.372E-04 0.201E-05 -.136E+03 -.297E+02 -.102E+03 0.133E+03 0.304E+02 0.998E+02 0.256E+01 -.159E+01 0.265E+01 -.620E-04 0.770E-04 -.629E-04 0.612E+02 -.685E+02 -.105E+03 -.580E+02 0.688E+02 0.104E+03 -.269E+01 0.335E+00 0.173E+01 -.593E-04 0.891E-04 -.487E-04 0.547E+02 -.152E+03 -.644E+02 -.525E+02 0.150E+03 0.634E+02 -.233E+01 0.192E+01 0.111E+01 -.122E-04 -.132E-03 0.397E-04 0.890E+02 0.592E+02 0.503E+01 -.906E+02 -.606E+02 -.580E+01 0.181E+01 0.153E+01 0.778E+00 -.260E-03 -.160E-03 -.459E-03 0.119E+03 0.219E+02 -.203E+02 -.120E+03 -.249E+02 0.221E+02 0.203E-03 0.296E+01 -.188E+01 0.823E-04 -.495E-05 -.482E-04 -.162E+02 -.158E+03 0.234E+02 0.181E+02 0.160E+03 -.249E+02 -.220E+01 -.264E+01 0.105E+01 0.518E-03 0.243E-03 -.319E-04 -.410E+02 0.983E+02 0.721E+02 0.434E+02 -.993E+02 -.744E+02 -.159E+01 0.229E+01 0.286E+01 0.918E-04 0.139E-03 -.812E-04 0.190E+02 0.165E+03 -.821E+02 -.192E+02 -.167E+03 0.831E+02 0.292E+00 0.165E+01 -.149E+01 -.412E-04 -.125E-04 0.134E-03 -.564E+02 -.506E+02 -.491E+02 0.535E+02 0.539E+02 0.499E+02 0.258E+01 -.305E+01 -.690E+00 -.251E-03 0.536E-03 -.312E-03 -.396E+02 -.921E+02 -.524E+02 0.381E+02 0.915E+02 0.554E+02 0.152E+01 0.120E+00 -.274E+01 0.436E-06 -.108E-03 -.465E-04 -.211E+03 0.107E+03 0.480E+02 0.214E+03 -.108E+03 -.500E+02 -.234E+01 0.201E+01 0.115E+01 0.290E-03 -.464E-03 -.265E-03 0.486E+02 0.108E+03 0.932E+02 -.504E+02 -.108E+03 -.945E+02 0.501E+00 -.191E+00 -.204E+00 -.638E-04 -.123E-03 -.196E-03 0.664E+02 0.113E+03 -.101E+03 -.686E+02 -.113E+03 0.103E+03 0.225E+01 -.422E+00 -.294E+01 0.273E-04 -.294E-05 0.270E-03 -.818E+02 -.628E+02 0.265E+03 0.118E+03 0.598E+02 -.275E+03 -.363E+02 0.306E+01 0.101E+02 0.104E-03 -.581E-04 -.114E-03 0.808E+02 -.627E+02 -.115E+03 -.876E+02 0.614E+02 0.134E+03 0.759E+01 0.158E+01 -.185E+02 0.272E-03 -.245E-04 -.218E-03 0.684E+02 -.114E+03 0.242E+03 -.343E+02 0.105E+03 -.240E+03 -.339E+02 0.852E+01 -.198E+01 0.200E-03 -.171E-03 -.146E-04 0.238E+03 -.228E+03 -.516E+02 -.221E+03 0.261E+03 0.425E+02 -.158E+02 -.332E+02 0.882E+01 0.834E-04 -.950E-04 0.128E-03 -.264E+02 0.131E+02 0.289E+03 0.823E+01 -.404E+02 -.306E+03 0.185E+02 0.278E+02 0.172E+02 -.649E-04 -.537E-04 -.265E-03 -.227E+03 0.446E+02 -.748E+02 0.234E+03 -.425E+02 0.877E+02 -.633E+01 -.177E+01 -.127E+02 -.139E-03 -.652E-04 -.348E-03 -.907E+02 -.114E+03 0.257E+03 0.818E+02 0.803E+02 -.263E+03 0.885E+01 0.339E+02 0.562E+01 -.399E-04 -.221E-03 -.936E-04 -.313E+03 -.183E+03 -.256E+02 0.339E+03 0.171E+03 0.240E+01 -.261E+02 0.127E+02 0.237E+02 -.109E-03 -.199E-03 -.296E-04 0.459E+00 0.553E+02 -.842E+01 -.116E+01 -.571E+02 0.895E+01 0.116E+01 0.204E+01 -.717E+00 0.558E-04 0.430E-04 -.287E-04 0.101E+03 0.359E+02 -.207E+03 -.998E+02 -.496E+02 0.210E+03 -.102E+01 0.135E+02 -.252E+01 0.217E-04 0.416E-04 0.424E-04 0.156E+02 -.110E+03 0.919E+02 -.284E+02 0.106E+03 -.984E+02 0.109E+02 0.355E+01 0.866E+01 -.251E-04 0.496E-04 -.118E-03 -.436E+02 0.126E+03 -.325E+01 0.418E+02 -.125E+03 0.457E+01 0.223E+01 0.129E+00 0.483E+00 0.320E-04 -.756E-04 -.988E-04 -.737E+02 0.828E+02 -.213E+03 0.606E+02 -.887E+02 0.218E+03 0.127E+02 0.541E+01 -.560E+01 -.250E-04 -.455E-04 -.150E-04 -.756E+02 0.187E+03 0.104E+03 0.616E+02 -.189E+03 -.110E+03 0.146E+02 0.104E+01 0.628E+01 0.120E-05 0.125E-03 0.291E-04 0.452E+02 0.276E+02 -.722E+02 -.468E+02 -.303E+02 0.764E+02 0.161E+01 0.268E+01 -.423E+01 -.103E-04 0.266E-05 0.107E-04 0.101E+02 -.744E+02 -.424E+02 -.896E+01 0.791E+02 0.442E+02 -.115E+01 -.483E+01 -.175E+01 -.157E-04 -.985E-05 0.700E-05 0.457E+02 -.473E+02 0.781E+02 -.517E+02 0.507E+02 -.820E+02 0.606E+01 -.344E+01 0.395E+01 0.750E-04 -.509E-04 0.270E-04 0.273E+02 0.636E+02 -.498E+02 -.281E+02 -.660E+02 0.547E+02 0.719E+00 0.229E+01 -.487E+01 0.194E-04 0.362E-06 -.317E-04 -.357E+02 0.602E+02 0.340E+02 0.404E+02 -.621E+02 -.360E+02 -.469E+01 0.189E+01 0.197E+01 -.949E-05 0.140E-06 0.382E-05 0.504E+02 0.588E+02 0.416E+02 -.544E+02 -.607E+02 -.450E+02 0.392E+01 0.173E+01 0.333E+01 0.442E-04 0.728E-05 0.110E-04 0.722E+02 0.144E+02 0.469E+02 -.760E+02 -.139E+02 -.505E+02 0.386E+01 -.546E+00 0.366E+01 0.201E-04 0.346E-05 0.846E-06 0.571E+02 0.405E+02 -.475E+02 -.593E+02 -.422E+02 0.519E+02 0.224E+01 0.176E+01 -.449E+01 0.108E-04 0.146E-04 0.109E-04 0.358E+01 0.676E+02 0.277E+02 -.404E+00 -.714E+02 -.294E+02 -.325E+01 0.389E+01 0.172E+01 0.118E-04 0.159E-04 -.377E-05 0.653E+02 -.603E+02 0.940E+02 -.701E+02 0.644E+02 -.100E+03 0.467E+01 -.405E+01 0.581E+01 0.695E-04 -.600E-04 0.408E-04 0.115E+03 0.112E+01 -.460E+02 -.123E+03 -.328E+01 0.498E+02 0.763E+01 0.200E+01 -.355E+01 0.104E-04 -.102E-04 0.268E-04 -.987E+01 -.349E+02 0.486E+02 0.107E+02 0.357E+02 -.511E+02 -.964E+00 -.885E+00 0.280E+01 0.427E-04 0.934E-05 -.707E-05 0.834E+01 -.628E+02 -.277E+02 -.833E+01 0.653E+02 0.296E+02 -.836E-01 -.246E+01 -.189E+01 0.418E-04 0.105E-04 0.750E-05 -.107E+02 0.365E+02 -.972E+01 0.122E+02 -.383E+02 0.113E+02 -.178E+01 0.174E+01 -.165E+01 -.221E-05 -.244E-05 -.690E-05 -.463E+01 0.257E+02 0.577E+02 0.475E+01 -.270E+02 -.618E+02 -.203E+00 0.819E+00 0.327E+01 0.419E-05 0.135E-04 -.217E-04 0.272E+02 0.606E+02 -.251E+01 -.291E+02 -.626E+02 0.136E+01 0.190E+01 0.206E+01 0.127E+01 0.152E-04 -.960E-05 0.132E-05 -.159E+02 0.436E+02 -.324E+02 0.185E+02 -.450E+02 0.337E+02 -.256E+01 0.142E+01 -.115E+01 -.941E-05 0.718E-05 -.114E-04 0.874E+02 -.176E+02 -.270E+02 -.942E+02 0.198E+02 0.260E+02 0.683E+01 -.206E+01 0.116E+01 0.755E-04 -.169E-04 0.375E-04 -.199E+02 -.422E+02 -.800E+02 0.235E+02 0.466E+02 0.850E+02 -.365E+01 -.412E+01 -.484E+01 -.360E-04 -.275E-04 -.454E-04 -.442E+02 -.442E+02 0.626E+02 0.514E+02 0.474E+02 -.679E+02 -.606E+01 -.307E+01 0.422E+01 -.762E-04 -.283E-04 0.223E-04 0.150E+02 -.621E+02 -.547E+02 -.155E+02 0.652E+02 0.596E+02 0.584E+00 -.347E+01 -.560E+01 -.208E-05 -.393E-04 -.853E-04 -.237E+02 -.973E+01 -.857E+02 0.231E+02 0.979E+01 0.908E+02 0.471E+00 0.558E-01 -.521E+01 -.153E-04 0.176E-04 -.134E-04 -.951E+02 0.166E+02 -.715E+01 0.100E+03 -.184E+02 0.621E+01 -.489E+01 0.194E+01 0.845E+00 -.322E-04 0.227E-04 -.144E-04 -.361E+02 -.611E+02 0.764E+02 0.387E+02 0.671E+02 -.792E+02 -.291E+01 -.644E+01 0.298E+01 -.544E-04 -.107E-03 0.657E-05 0.837E+01 -.907E+01 -.853E+02 -.799E+01 0.854E+01 0.913E+02 -.186E+00 0.632E+00 -.551E+01 -.222E-04 0.207E-04 0.954E-05 0.384E+02 0.293E+02 -.549E+01 -.425E+02 -.347E+02 0.313E+01 0.326E+01 0.462E+01 0.185E+01 -.184E-04 0.207E-04 -.121E-04 0.422E+02 -.647E+02 -.103E+02 -.447E+02 0.691E+02 0.928E+01 0.262E+01 -.447E+01 0.104E+01 -.708E-05 -.512E-05 -.341E-06 0.115E+02 -.828E+02 0.143E+02 -.117E+02 0.879E+02 -.165E+02 0.182E+00 -.495E+01 0.218E+01 -.595E-05 -.253E-04 0.598E-05 0.451E+01 -.364E+02 -.738E+02 -.430E+01 0.370E+02 0.791E+02 -.163E+00 -.598E+00 -.533E+01 -.457E-05 -.215E-04 0.425E-04 0.621E+02 -.153E+02 0.957E-01 -.670E+02 0.128E+02 -.126E+01 0.478E+01 0.238E+01 0.113E+01 -.148E-04 -.331E-04 0.353E-05 -.330E+02 -.895E+02 0.880E+02 0.348E+02 0.958E+02 -.931E+02 -.177E+01 -.632E+01 0.508E+01 -.135E-04 -.602E-04 -.106E-04 -.389E+02 -.882E+02 -.718E+02 0.393E+02 0.933E+02 0.769E+02 -.443E+00 -.559E+01 -.557E+01 -.159E-04 -.478E-04 -.415E-05 -.474E+02 0.148E+02 0.521E+02 0.480E+02 -.150E+02 -.547E+02 -.642E+00 0.857E-01 0.292E+01 0.184E-04 -.169E-04 -.318E-04 -.727E+02 0.269E+02 -.191E+02 0.755E+02 -.279E+02 0.210E+02 -.255E+01 0.870E+00 -.172E+01 0.196E-04 -.420E-04 -.221E-04 0.362E+02 0.457E+02 0.102E+01 -.385E+02 -.469E+02 -.168E+00 0.257E+01 0.128E+01 -.854E+00 -.113E-04 -.365E-05 -.139E-04 0.591E+01 0.279E+01 0.536E+02 -.636E+01 -.140E+01 -.556E+02 0.592E+00 -.163E+01 0.235E+01 0.311E-06 0.329E-05 -.915E-05 0.342E+02 -.146E+01 -.298E+02 -.369E+02 0.377E+01 0.300E+02 0.247E+01 -.206E+01 -.186E+00 -.445E-05 0.389E-05 0.606E-05 0.167E+02 0.584E+02 -.253E+02 -.176E+02 -.609E+02 0.256E+02 0.106E+01 0.280E+01 -.317E+00 0.637E-05 0.278E-05 -.132E-04 -.287E+02 -.589E+02 -.565E+02 0.302E+02 0.670E+02 0.586E+02 -.126E+01 -.733E+01 -.180E+01 -.326E-04 -.137E-03 -.226E-04 -.774E+02 0.584E+02 -.453E+02 0.835E+02 -.630E+02 0.470E+02 -.585E+01 0.432E+01 -.151E+01 -.111E-03 0.776E-04 -.392E-04 -.704E+02 0.127E+02 0.650E+02 0.751E+02 -.114E+02 -.693E+02 -.498E+01 -.145E+01 0.464E+01 -.112E-04 0.274E-04 0.201E-04 -.354E+02 0.843E+02 -.318E+02 0.373E+02 -.895E+02 0.358E+02 -.190E+01 0.537E+01 -.417E+01 -.106E-04 0.452E-04 -.594E-05 ----------------------------------------------------------------------------------------------- 0.400E+02 -.557E+02 -.347E+02 -.114E-12 0.142E-12 0.398E-12 -.400E+02 0.557E+02 0.347E+02 0.619E-03 -.112E-02 -.245E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.48916 10.53062 4.92123 -0.332211 0.093174 -0.044935 8.05336 7.92376 4.19662 -0.018256 -0.017545 -0.007971 4.14279 9.10777 3.43952 0.039110 -0.022171 -0.009255 19.39509 12.84831 7.27159 -0.117126 -0.883005 0.070674 16.56604 11.63061 7.44497 0.506042 0.623213 0.050279 17.83204 15.51271 7.25974 -0.194489 0.197914 0.054857 8.07996 9.77914 4.28737 0.160520 0.105146 0.006677 5.08980 10.70523 3.71024 -0.129652 -0.007378 -0.047411 10.80461 10.76328 5.43551 -0.282331 -0.142215 -0.432161 13.42761 9.41725 5.35460 0.721148 1.301824 0.563390 11.26055 8.42221 7.32317 0.048353 -0.200449 -0.496546 18.22984 11.51173 6.60018 -0.355676 0.279563 0.080074 19.25907 14.55204 6.57754 0.001675 -0.443045 0.279770 19.06019 8.42490 6.50855 -0.053979 0.181333 -0.804213 17.12284 6.43907 5.46668 -1.308106 -0.345393 -1.427872 16.93982 7.36228 8.37601 -0.008707 -0.799052 -0.668651 8.48421 10.43813 2.82743 -0.120734 -0.000005 -0.113646 9.23138 10.21110 5.37624 0.779843 0.260972 0.313698 5.82154 11.23089 2.29512 0.145809 -0.147506 0.259856 4.01747 11.91657 4.12043 0.534122 0.139653 -0.242910 18.01162 11.68244 4.96288 0.338505 0.470495 -0.107890 18.81223 9.99595 6.90385 -0.020945 0.335487 0.190893 19.14290 14.29662 4.93934 -0.046779 0.080452 -0.348944 20.66035 15.38584 6.80591 0.508646 0.897040 0.510758 11.82035 9.47421 6.03851 0.455825 0.183386 -0.187151 10.40703 9.20703 8.57823 -0.156737 -0.154932 0.011395 14.04522 11.07465 5.27709 -1.938382 -0.480389 2.137572 17.66827 7.41387 6.73912 0.478427 0.868586 1.805587 18.00656 7.72138 9.66974 -0.357751 -0.417377 -0.285932 18.12598 5.18001 4.87643 0.665925 -0.305372 -0.202931 6.14251 9.96123 5.80029 -0.014703 0.003355 0.003916 6.73109 11.54910 5.27913 0.031777 -0.076316 -0.026161 7.72574 10.85315 2.36377 0.045933 -0.011984 -0.006102 7.89896 7.46883 5.18310 -0.020080 -0.040884 0.080853 9.00531 7.54790 3.79736 0.052472 0.002611 -0.021362 7.25586 7.58360 3.52847 -0.138851 -0.135404 -0.120243 3.34650 9.23077 2.68626 0.050401 -0.014882 0.053909 3.67876 8.75515 4.37701 0.018640 0.017654 -0.074100 4.82067 8.31133 3.08766 -0.074701 0.051724 0.022675 5.26997 11.68550 1.64763 -0.174558 0.136587 -0.186140 3.17948 11.66680 4.51165 -0.499581 -0.157212 0.232887 11.27305 11.17916 4.06751 -0.119212 -0.129510 0.252862 10.83551 11.93776 6.34940 -0.074399 0.020153 0.078306 14.29710 8.51983 6.19633 -0.288006 -0.059247 -0.051418 13.50088 9.03418 3.96653 -0.088095 -0.539975 -0.868274 10.32745 7.42391 6.72106 -0.022639 -0.020231 0.118007 12.47159 7.76245 7.87228 0.054026 -0.044757 0.109482 9.45062 9.51066 8.41466 0.031545 0.093984 0.132673 10.90751 9.78814 9.23759 -0.060627 0.215056 0.188768 14.79860 11.44183 4.75901 1.174298 0.166878 -1.027011 13.96495 11.61422 6.16458 0.091043 -0.439164 -0.729358 19.28478 12.84710 8.37131 -0.043541 0.109085 -0.054879 20.40589 12.45593 7.08500 0.232521 0.144896 -0.087415 18.39824 12.52286 4.60168 -0.217012 -0.466406 0.212111 16.61926 11.51602 8.52304 0.197386 0.104137 0.552480 15.98213 10.80397 7.10845 -0.780344 -0.783780 -0.502943 16.02633 12.56761 7.22332 0.117028 -0.113068 -0.018838 17.80600 16.51563 6.81495 -0.061771 0.150267 -0.022677 17.88242 15.63103 8.35278 0.051795 -0.020036 0.008231 16.87727 15.02605 7.02867 -0.115679 -0.058272 -0.029410 19.35017 15.05109 4.36527 -0.008703 -0.023564 -0.069535 20.68519 16.07627 7.50488 -0.013279 -0.461408 -0.489741 19.38801 8.34462 5.03508 0.009112 -0.070231 0.257182 20.22570 8.01044 7.30796 0.193606 -0.179062 0.211790 15.84010 5.79637 5.93542 0.250257 0.099835 -0.001297 16.83856 7.29428 4.23968 0.146268 -0.237764 0.378645 15.82759 8.32184 8.46893 -0.176869 0.256078 0.045224 16.42886 5.95080 8.53503 0.112584 0.279480 0.022818 18.18232 8.67849 9.89527 0.201786 0.779395 0.267751 18.80720 7.14125 9.86405 0.330220 -0.216712 0.107101 18.87226 5.39758 4.20461 -0.296804 -0.083680 0.260143 18.41206 4.41169 5.48665 -0.045336 0.099967 -0.117974 ----------------------------------------------------------------------------------- total drift: -0.012573 -0.043534 -0.010347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0730530739 eV energy without entropy= -383.0848140987 energy(sigma->0) = -383.07697342 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.182 2 0.673 1.513 0.017 2.203 3 0.671 1.500 0.017 2.188 4 0.672 1.496 0.013 2.182 5 0.676 1.526 0.018 2.220 6 0.673 1.515 0.017 2.205 7 0.670 0.974 0.343 1.987 8 0.672 0.957 0.316 1.945 9 0.676 0.951 0.258 1.885 10 0.679 0.975 0.230 1.883 11 0.680 0.991 0.242 1.913 12 0.664 0.953 0.329 1.946 13 0.675 0.985 0.339 1.999 14 0.674 0.969 0.278 1.921 15 0.679 0.997 0.257 1.933 16 0.680 0.974 0.229 1.883 17 1.244 2.949 0.010 4.204 18 1.237 2.968 0.005 4.210 19 1.241 2.956 0.010 4.207 20 1.244 2.951 0.011 4.206 21 1.245 2.938 0.010 4.193 22 1.233 2.979 0.004 4.217 23 1.242 2.956 0.010 4.209 24 1.245 2.946 0.010 4.201 25 0.972 2.197 0.006 3.175 26 0.962 2.248 0.014 3.223 27 0.963 2.228 0.014 3.205 28 0.976 2.207 0.006 3.189 29 0.964 2.254 0.015 3.232 30 0.966 2.228 0.014 3.208 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.166 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.158 0.006 0.000 0.165 42 0.149 0.001 0.000 0.150 43 0.153 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.158 0.001 0.000 0.159 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.165 49 0.162 0.004 0.000 0.167 50 0.168 0.005 0.000 0.173 51 0.157 0.004 0.000 0.161 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.145 0.005 0.000 0.151 55 0.165 0.002 0.000 0.168 56 0.168 0.003 0.000 0.171 57 0.161 0.002 0.000 0.164 58 0.162 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.162 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.151 0.005 0.000 0.156 63 0.150 0.001 0.000 0.151 64 0.154 0.001 0.000 0.155 65 0.150 0.001 0.000 0.151 66 0.148 0.001 0.000 0.149 67 0.154 0.001 0.000 0.154 68 0.150 0.001 0.000 0.150 69 0.166 0.004 0.000 0.170 70 0.163 0.004 0.000 0.168 71 0.158 0.004 0.000 0.162 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.13 55.89 3.06 92.08 total amount of memory used by VASP MPI-rank0 563035. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8003. 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): 666.906 User time (sec): 600.776 System time (sec): 66.130 Elapsed time (sec): 668.458 Maximum memory used (kb): 1290980. Average memory used (kb): N/A Minor page faults: 383784 Major page faults: 0 Voluntary context switches: 11960