vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 22:28:39 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.639 0.482- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.546 0.582 0.483- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.363 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.453 0.474 0.366- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.378 0.421 0.489- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.603 0.576 0.434- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.568 0.322 0.360- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.563 0.368 0.555- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.285 0.523 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.155- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.65 22 0.622 0.501 0.458- 14 1.64 12 1.65 23 0.636 0.715 0.327- 61 0.97 13 1.68 24 0.687 0.767 0.453- 62 0.97 13 1.67 25 0.398 0.476 0.407- 10 1.74 9 1.75 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.73 27 0.475 0.554 0.372- 51 1.02 50 1.02 10 1.73 28 0.588 0.371 0.449- 14 1.74 15 1.75 16 1.76 29 0.598 0.386 0.642- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.73 31 0.206 0.498 0.389- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.160- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.237- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.294- 3 1.10 39 0.162 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.50 45 0.455 0.457 0.269- 10 1.49 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.569 0.326- 27 1.02 51 0.480 0.576 0.432- 27 1.02 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.470- 4 1.10 54 0.613 0.626 0.303- 21 0.98 55 0.546 0.572 0.555- 5 1.10 56 0.524 0.545 0.451- 5 1.10 57 0.531 0.632 0.472- 5 1.10 58 0.592 0.827 0.452- 6 1.10 59 0.594 0.782 0.555- 6 1.10 60 0.560 0.752 0.467- 6 1.10 61 0.644 0.753 0.289- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.645 0.418 0.334- 14 1.50 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.364 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.279- 30 1.02 72 0.613 0.221 0.364- 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) 0.217987230 0.526325660 0.330731650 0.269952880 0.396162330 0.281871170 0.139754510 0.455123150 0.231980730 0.642209580 0.639478610 0.481974300 0.545617060 0.581782140 0.483066680 0.592267050 0.776565680 0.481821130 0.271928370 0.489360550 0.288880970 0.171281090 0.534850840 0.249761970 0.363371530 0.538537930 0.364947340 0.452566190 0.474106440 0.365750350 0.377731880 0.421444400 0.489382070 0.602717210 0.575637430 0.434039060 0.639841560 0.726114380 0.437105670 0.633029560 0.423021020 0.430418950 0.568136600 0.321629760 0.360026660 0.563039950 0.367533370 0.555060870 0.284552260 0.522574530 0.191141680 0.311872170 0.509627860 0.359900410 0.195784670 0.560643640 0.155457910 0.135935850 0.596019170 0.276590380 0.600451380 0.583916450 0.324392630 0.622402440 0.500878310 0.458309720 0.635521280 0.715382560 0.326654850 0.687488530 0.767471520 0.452782750 0.398117640 0.475630960 0.406582750 0.348618730 0.459278300 0.574788470 0.474538170 0.553840770 0.371936400 0.587693230 0.370824460 0.448533680 0.598233240 0.386283070 0.641989170 0.603187870 0.258933070 0.322765860 0.206368510 0.497733050 0.389239210 0.225800870 0.577164510 0.354934200 0.258969510 0.542560620 0.160400520 0.264797160 0.373228900 0.347759390 0.301678730 0.377190650 0.255073330 0.243176780 0.379066410 0.237158220 0.113232170 0.461284050 0.181932330 0.124221640 0.437357990 0.294151420 0.162162160 0.415324560 0.208354450 0.177307130 0.583755550 0.112216830 0.107558790 0.583641350 0.302698740 0.379770100 0.558526580 0.275012710 0.362240270 0.597424050 0.426038470 0.476576190 0.421677060 0.418366520 0.454666170 0.456780890 0.268931500 0.346246470 0.372274840 0.449123660 0.417199130 0.387210150 0.528699590 0.316995650 0.475737990 0.563855010 0.364642860 0.489642550 0.618821300 0.497396560 0.568754610 0.325874600 0.480354730 0.575964240 0.431898800 0.638069900 0.641018540 0.555049610 0.676270310 0.620653190 0.469513820 0.612750620 0.626278780 0.302590130 0.545797800 0.571806810 0.555213650 0.523536320 0.544836380 0.451290230 0.531196270 0.631755900 0.472250100 0.591521170 0.827004730 0.452449330 0.594331840 0.782090440 0.554751730 0.560205390 0.752398150 0.466620550 0.643573180 0.752757370 0.288701720 0.687817430 0.802521790 0.497398990 0.644575570 0.417954520 0.333687840 0.672206520 0.402634880 0.485202850 0.526367210 0.289593230 0.392917610 0.559980770 0.364478520 0.280449810 0.525850930 0.416923600 0.561219400 0.545817150 0.298131800 0.566746040 0.604819360 0.434874450 0.656952590 0.625246990 0.357174200 0.655079010 0.627807660 0.269982130 0.278518970 0.612744170 0.221154520 0.364017140 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) 0.21798723 0.52632566 0.33073165 0.26995288 0.39616233 0.28187117 0.13975451 0.45512315 0.23198073 0.64220958 0.63947861 0.48197430 0.54561706 0.58178214 0.48306668 0.59226705 0.77656568 0.48182113 0.27192837 0.48936055 0.28888097 0.17128109 0.53485084 0.24976197 0.36337153 0.53853793 0.36494734 0.45256619 0.47410644 0.36575035 0.37773188 0.42144440 0.48938207 0.60271721 0.57563743 0.43403906 0.63984156 0.72611438 0.43710567 0.63302956 0.42302102 0.43041895 0.56813660 0.32162976 0.36002666 0.56303995 0.36753337 0.55506087 0.28455226 0.52257453 0.19114168 0.31187217 0.50962786 0.35990041 0.19578467 0.56064364 0.15545791 0.13593585 0.59601917 0.27659038 0.60045138 0.58391645 0.32439263 0.62240244 0.50087831 0.45830972 0.63552128 0.71538256 0.32665485 0.68748853 0.76747152 0.45278275 0.39811764 0.47563096 0.40658275 0.34861873 0.45927830 0.57478847 0.47453817 0.55384077 0.37193640 0.58769323 0.37082446 0.44853368 0.59823324 0.38628307 0.64198917 0.60318787 0.25893307 0.32276586 0.20636851 0.49773305 0.38923921 0.22580087 0.57716451 0.35493420 0.25896951 0.54256062 0.16040052 0.26479716 0.37322890 0.34775939 0.30167873 0.37719065 0.25507333 0.24317678 0.37906641 0.23715822 0.11323217 0.46128405 0.18193233 0.12422164 0.43735799 0.29415142 0.16216216 0.41532456 0.20835445 0.17730713 0.58375555 0.11221683 0.10755879 0.58364135 0.30269874 0.37977010 0.55852658 0.27501271 0.36224027 0.59742405 0.42603847 0.47657619 0.42167706 0.41836652 0.45466617 0.45678089 0.26893150 0.34624647 0.37227484 0.44912366 0.41719913 0.38721015 0.52869959 0.31699565 0.47573799 0.56385501 0.36464286 0.48964255 0.61882130 0.49739656 0.56875461 0.32587460 0.48035473 0.57596424 0.43189880 0.63806990 0.64101854 0.55504961 0.67627031 0.62065319 0.46951382 0.61275062 0.62627878 0.30259013 0.54579780 0.57180681 0.55521365 0.52353632 0.54483638 0.45129023 0.53119627 0.63175590 0.47225010 0.59152117 0.82700473 0.45244933 0.59433184 0.78209044 0.55475173 0.56020539 0.75239815 0.46662055 0.64357318 0.75275737 0.28870172 0.68781743 0.80252179 0.49739899 0.64457557 0.41795452 0.33368784 0.67220652 0.40263488 0.48520285 0.52636721 0.28959323 0.39291761 0.55998077 0.36447852 0.28044981 0.52585093 0.41692360 0.56121940 0.54581715 0.29813180 0.56674604 0.60481936 0.43487445 0.65695259 0.62524699 0.35717420 0.65507901 0.62780766 0.26998213 0.27851897 0.61274417 0.22115452 0.36401714 position of ions in cartesian coordinates (Angst): 6.53961690 10.52651320 4.96097475 8.09858640 7.92324660 4.22806755 4.19263530 9.10246300 3.47971095 19.26628740 12.78957220 7.22961450 16.36851180 11.63564280 7.24600020 17.76801150 15.53131360 7.22731695 8.15785110 9.78721100 4.33321455 5.13843270 10.69701680 3.74642955 10.90114590 10.77075860 5.47421010 13.57698570 9.48212880 5.48625525 11.33195640 8.42888800 7.34073105 18.08151630 11.51274860 6.51058590 19.19524680 14.52228760 6.55658505 18.99088680 8.46042040 6.45628425 17.04409800 6.43259520 5.40039990 16.89119850 7.35066740 8.32591305 8.53656780 10.45149060 2.86712520 9.35616510 10.19255720 5.39850615 5.87354010 11.21287280 2.33186865 4.07807550 11.92038340 4.14885570 18.01354140 11.67832900 4.86588945 18.67207320 10.01756620 6.87464580 19.06563840 14.30765120 4.89982275 20.62465590 15.34943040 6.79174125 11.94352920 9.51261920 6.09874125 10.45856190 9.18556600 8.62182705 14.23614510 11.07681540 5.57904600 17.63079690 7.41648920 6.72800520 17.94699720 7.72566140 9.62983755 18.09563610 5.17866140 4.84148790 6.19105530 9.95466100 5.83858815 6.77402610 11.54329020 5.32401300 7.76908530 10.85121240 2.40600780 7.94391480 7.46457800 5.21639085 9.05036190 7.54381300 3.82609995 7.29530340 7.58132820 3.55737330 3.39696510 9.22568100 2.72898495 3.72664920 8.74715980 4.41227130 4.86486480 8.30649120 3.12531675 5.31921390 11.67511100 1.68325245 3.22676370 11.67282700 4.54048110 11.39310300 11.17053160 4.12519065 10.86720810 11.94848100 6.39057705 14.29728570 8.43354120 6.27549780 13.63998510 9.13561780 4.03397250 10.38739410 7.44549680 6.73685490 12.51597390 7.74420300 7.93049385 9.50986950 9.51475980 8.45782515 10.93928580 9.79285100 9.28231950 14.92189680 11.37509220 4.88811900 14.41064190 11.51928480 6.47848200 19.14209700 12.82037080 8.32574415 20.28810930 12.41306380 7.04270730 18.38251860 12.52557560 4.53885195 16.37393400 11.43613620 8.32820475 15.70608960 10.89672760 6.76935345 15.93588810 12.63511800 7.08375150 17.74563510 16.54009460 6.78673995 17.82995520 15.64180880 8.32127595 16.80616170 15.04796300 6.99930825 19.30719540 15.05514740 4.33052580 20.63452290 16.05043580 7.46098485 19.33726710 8.35909040 5.00531760 20.16619560 8.05269760 7.27804275 15.79101630 5.79186460 5.89376415 16.79942310 7.28957040 4.20674715 15.77552790 8.33847200 8.41829100 16.37451450 5.96263600 8.50119060 18.14458080 8.69748900 9.85428885 18.75740970 7.14348400 9.82618515 18.83422980 5.39964260 4.17778455 18.38232510 4.42309040 5.46025710 -------------------------------------------------------------------------------------------------------- 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 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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 2396 Maximum index for augmentation-charges 1421 (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) : 0.1451474E+04 (-0.4423879E+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 = 15095.21513862 -Hartree energ DENC = -20610.74595626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48700427 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04425498 eigenvalues EBANDS = -1103.28741805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.47446578 eV energy without entropy = 1451.51872076 energy(sigma->0) = 1451.48921744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221658E+04 (-0.1146779E+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 = 15095.21513862 -Hartree energ DENC = -20610.74595626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48700427 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05960804 eigenvalues EBANDS = -2325.04951924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.81622761 eV energy without entropy = 229.75661957 energy(sigma->0) = 229.79635827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5901478E+03 (-0.5867667E+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 = 15095.21513862 -Hartree energ DENC = -20610.74595626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48700427 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04028289 eigenvalues EBANDS = -2915.17802381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.33160211 eV energy without entropy = -360.37188500 energy(sigma->0) = -360.34502974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7215020E+02 (-0.7187334E+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 = 15095.21513862 -Hartree energ DENC = -20610.74595626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48700427 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03888075 eigenvalues EBANDS = -2987.32682428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.48180472 eV energy without entropy = -432.52068546 energy(sigma->0) = -432.49476497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1638667E+01 (-0.1635676E+01) number of electron 183.9999952 magnetization augmentation part 8.2815734 magnetization Broyden mixing: rms(total) = 0.42569E+01 rms(broyden)= 0.42544E+01 rms(prec ) = 0.44162E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -20610.74595626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48700427 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03925500 eigenvalues EBANDS = -2988.96586580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.12047199 eV energy without entropy = -434.15972699 energy(sigma->0) = -434.13355699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4568806E+02 (-0.1467758E+02) number of electron 183.9999955 magnetization augmentation part 6.3923948 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 1.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21038.18468771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.65974468 PAW double counting = 10120.02557862 -9974.52546373 entropy T*S EENTRO = 0.04813800 eigenvalues EBANDS = -2535.91256469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43241062 eV energy without entropy = -388.48054862 energy(sigma->0) = -388.44845662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3453465E+01 (-0.1328939E+01) number of electron 183.9999956 magnetization augmentation part 6.1030117 magnetization Broyden mixing: rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01 rms(prec ) = 0.10635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21181.59375968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.81711522 PAW double counting = 15023.74691925 -14878.97501483 entropy T*S EENTRO = 0.02662300 eigenvalues EBANDS = -2396.45767237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.97894518 eV energy without entropy = -385.00556819 energy(sigma->0) = -384.98781952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1445493E+01 (-0.2000252E+00) number of electron 183.9999955 magnetization augmentation part 6.1970152 magnetization Broyden mixing: rms(total) = 0.42897E+00 rms(broyden)= 0.42891E+00 rms(prec ) = 0.44795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 2.2867 1.0802 1.0802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21255.84184431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78882493 PAW double counting = 17260.09214596 -17115.53710988 entropy T*S EENTRO = 0.04037395 eigenvalues EBANDS = -2324.53268717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53345232 eV energy without entropy = -383.57382627 energy(sigma->0) = -383.54691030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5249399E+00 (-0.1497669E+00) number of electron 183.9999955 magnetization augmentation part 6.1657258 magnetization Broyden mixing: rms(total) = 0.13874E+00 rms(broyden)= 0.13856E+00 rms(prec ) = 0.15765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 2.2768 1.1092 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21339.74867501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99066901 PAW double counting = 18950.09355429 -18805.85125529 entropy T*S EENTRO = 0.02564834 eigenvalues EBANDS = -2243.97529798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00851243 eV energy without entropy = -383.03416077 energy(sigma->0) = -383.01706188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6973360E-01 (-0.3335400E-01) number of electron 183.9999955 magnetization augmentation part 6.1607288 magnetization Broyden mixing: rms(total) = 0.11908E+00 rms(broyden)= 0.11885E+00 rms(prec ) = 0.13692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 2.3128 1.0682 1.0682 0.7165 0.7165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21354.75013335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32008573 PAW double counting = 18969.61300640 -18825.33400573 entropy T*S EENTRO = 0.04192957 eigenvalues EBANDS = -2229.28650567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93877883 eV energy without entropy = -382.98070840 energy(sigma->0) = -382.95275535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2558145E-01 (-0.3527753E-01) number of electron 183.9999955 magnetization augmentation part 6.1578377 magnetization Broyden mixing: rms(total) = 0.78463E-01 rms(broyden)= 0.78248E-01 rms(prec ) = 0.95136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 2.2580 1.4173 1.0563 1.0563 0.7564 0.4832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21362.95076522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51500008 PAW double counting = 19006.25086744 -18861.95520009 entropy T*S EENTRO = 0.03763035 eigenvalues EBANDS = -2221.26757415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91319738 eV energy without entropy = -382.95082773 energy(sigma->0) = -382.92574083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1827857E-01 (-0.1338821E-01) number of electron 183.9999955 magnetization augmentation part 6.1593534 magnetization Broyden mixing: rms(total) = 0.67432E-01 rms(broyden)= 0.67326E-01 rms(prec ) = 0.80696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 2.1235 1.8396 1.0597 1.0597 0.7411 0.7411 0.4286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21380.41086707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79668846 PAW double counting = 19003.22380061 -18858.86732148 entropy T*S EENTRO = 0.03356421 eigenvalues EBANDS = -2204.12762775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89491881 eV energy without entropy = -382.92848303 energy(sigma->0) = -382.90610688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2343253E-01 (-0.2423783E-02) number of electron 183.9999955 magnetization augmentation part 6.1558763 magnetization Broyden mixing: rms(total) = 0.46751E-01 rms(broyden)= 0.46728E-01 rms(prec ) = 0.59018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 2.1251 2.1251 1.0736 1.0736 0.8497 0.8497 0.6288 0.4829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21390.59775304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97411657 PAW double counting = 18986.99132679 -18842.61421153 entropy T*S EENTRO = 0.04224938 eigenvalues EBANDS = -2194.12405867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87148628 eV energy without entropy = -382.91373566 energy(sigma->0) = -382.88556940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2369130E-02 (-0.6267890E-02) number of electron 183.9999955 magnetization augmentation part 6.1515740 magnetization Broyden mixing: rms(total) = 0.60034E-01 rms(broyden)= 0.59855E-01 rms(prec ) = 0.69946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2067 2.5491 2.5491 1.1285 1.1285 0.9970 0.7150 0.7150 0.6105 0.4677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21402.09517495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14935653 PAW double counting = 18969.22446237 -18824.82208547 entropy T*S EENTRO = 0.03980474 eigenvalues EBANDS = -2182.82232458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86911715 eV energy without entropy = -382.90892188 energy(sigma->0) = -382.88238539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8601737E-02 (-0.2401484E-02) number of electron 183.9999955 magnetization augmentation part 6.1522498 magnetization Broyden mixing: rms(total) = 0.22344E-01 rms(broyden)= 0.22070E-01 rms(prec ) = 0.29942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1828 2.8710 2.5975 1.1028 1.1028 0.6991 0.6991 0.8709 0.8709 0.5477 0.4667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21418.26627445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38308054 PAW double counting = 18958.35173516 -18813.91514248 entropy T*S EENTRO = 0.04086911 eigenvalues EBANDS = -2166.91162751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86051541 eV energy without entropy = -382.90138452 energy(sigma->0) = -382.87413845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3247144E-02 (-0.5364234E-03) number of electron 183.9999955 magnetization augmentation part 6.1512118 magnetization Broyden mixing: rms(total) = 0.16749E-01 rms(broyden)= 0.16718E-01 rms(prec ) = 0.23174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2138 3.3751 2.5038 1.0924 1.0924 1.0722 0.8818 0.8818 0.7137 0.7137 0.5498 0.4749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21425.90767685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47708225 PAW double counting = 18948.46060410 -18804.01501582 entropy T*S EENTRO = 0.03960773 eigenvalues EBANDS = -2159.37520817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86376255 eV energy without entropy = -382.90337028 energy(sigma->0) = -382.87696513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7948326E-02 (-0.2938444E-03) number of electron 183.9999955 magnetization augmentation part 6.1505659 magnetization Broyden mixing: rms(total) = 0.13068E-01 rms(broyden)= 0.13025E-01 rms(prec ) = 0.17387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 4.4442 2.5003 2.2576 1.2281 0.7145 0.7145 1.0384 1.0384 0.8115 0.8115 0.4826 0.4826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21434.78714976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55482436 PAW double counting = 18934.45227063 -18790.00041830 entropy T*S EENTRO = 0.04029419 eigenvalues EBANDS = -2150.58837621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87171088 eV energy without entropy = -382.91200507 energy(sigma->0) = -382.88514228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1528368E-01 (-0.5035184E-03) number of electron 183.9999955 magnetization augmentation part 6.1489863 magnetization Broyden mixing: rms(total) = 0.18805E-01 rms(broyden)= 0.18745E-01 rms(prec ) = 0.21054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 4.9950 2.4908 2.4908 0.7055 0.7055 1.1665 1.0135 1.0135 0.8447 0.8447 0.7404 0.4678 0.4678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21446.03526910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62029816 PAW double counting = 18920.42127999 -18775.96851336 entropy T*S EENTRO = 0.03899633 eigenvalues EBANDS = -2139.42063080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.88699456 eV energy without entropy = -382.92599090 energy(sigma->0) = -382.89999334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4611191E-02 (-0.2086313E-03) number of electron 183.9999955 magnetization augmentation part 6.1500613 magnetization Broyden mixing: rms(total) = 0.77950E-02 rms(broyden)= 0.77678E-02 rms(prec ) = 0.89996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 5.2893 2.5219 2.5219 1.0856 1.0564 1.0564 0.9435 0.9435 0.7021 0.7021 0.6120 0.6120 0.4672 0.4672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21448.22460524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62650430 PAW double counting = 18920.52238475 -18776.06886133 entropy T*S EENTRO = 0.03947284 eigenvalues EBANDS = -2137.24334529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89160575 eV energy without entropy = -382.93107860 energy(sigma->0) = -382.90476337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4398707E-02 (-0.4721763E-04) number of electron 183.9999955 magnetization augmentation part 6.1500337 magnetization Broyden mixing: rms(total) = 0.50762E-02 rms(broyden)= 0.50641E-02 rms(prec ) = 0.60944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 5.8372 2.7904 2.5138 1.2819 1.2819 1.2849 0.7068 0.7068 0.9193 0.9193 0.7848 0.7164 0.7164 0.4702 0.4702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21449.27275775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62617732 PAW double counting = 18924.36687601 -18779.91305356 entropy T*S EENTRO = 0.03963551 eigenvalues EBANDS = -2136.19972621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89600446 eV energy without entropy = -382.93563997 energy(sigma->0) = -382.90921630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7896831E-02 (-0.5857451E-04) number of electron 183.9999955 magnetization augmentation part 6.1503506 magnetization Broyden mixing: rms(total) = 0.84768E-02 rms(broyden)= 0.84503E-02 rms(prec ) = 0.93663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 6.6298 2.9819 2.3419 1.8783 0.7065 0.7065 1.1058 1.1058 1.0683 0.9275 0.9275 0.7822 0.7822 0.6570 0.4677 0.4677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21450.62461595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61372748 PAW double counting = 18933.27338278 -18788.81754100 entropy T*S EENTRO = 0.04009518 eigenvalues EBANDS = -2134.84579400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90390129 eV energy without entropy = -382.94399648 energy(sigma->0) = -382.91726635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3080532E-02 (-0.1445224E-04) number of electron 183.9999955 magnetization augmentation part 6.1501525 magnetization Broyden mixing: rms(total) = 0.38853E-02 rms(broyden)= 0.38799E-02 rms(prec ) = 0.43538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 7.0918 3.4576 2.4278 2.4278 1.2095 1.2095 1.0782 1.0782 0.7078 0.7078 0.9327 0.9327 0.7466 0.7466 0.7085 0.4679 0.4679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.24237234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60983249 PAW double counting = 18933.15752143 -18788.70054199 entropy T*S EENTRO = 0.03977964 eigenvalues EBANDS = -2134.22804527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90698182 eV energy without entropy = -382.94676146 energy(sigma->0) = -382.92024170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3913562E-02 (-0.3984166E-04) number of electron 183.9999955 magnetization augmentation part 6.1496865 magnetization Broyden mixing: rms(total) = 0.21603E-02 rms(broyden)= 0.21349E-02 rms(prec ) = 0.23976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 7.2837 3.6874 2.4327 2.4327 1.2699 1.2699 0.7079 0.7079 1.0158 1.0158 0.9605 0.9605 0.8917 0.7695 0.7695 0.6818 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.60167604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60448531 PAW double counting = 18936.11893215 -18791.66205083 entropy T*S EENTRO = 0.03954418 eigenvalues EBANDS = -2133.86697436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91089539 eV energy without entropy = -382.95043956 energy(sigma->0) = -382.92407678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7528728E-03 (-0.3778589E-05) number of electron 183.9999955 magnetization augmentation part 6.1496590 magnetization Broyden mixing: rms(total) = 0.18281E-02 rms(broyden)= 0.18269E-02 rms(prec ) = 0.20107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5514 7.5949 3.8802 2.4198 2.4198 1.2961 1.2961 1.1322 1.1322 0.7080 0.7080 1.0224 1.0224 0.8857 0.8857 0.7238 0.7238 0.6904 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.66245738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60249712 PAW double counting = 18935.92604270 -18791.46933581 entropy T*S EENTRO = 0.03956900 eigenvalues EBANDS = -2133.80480810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91164826 eV energy without entropy = -382.95121726 energy(sigma->0) = -382.92483793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5922478E-03 (-0.2358406E-05) number of electron 183.9999955 magnetization augmentation part 6.1497506 magnetization Broyden mixing: rms(total) = 0.10951E-02 rms(broyden)= 0.10945E-02 rms(prec ) = 0.12341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5891 7.7852 4.4910 2.4726 2.4726 1.4137 1.4137 1.0380 1.0380 0.7079 0.7079 1.0829 1.0829 1.0942 0.9223 0.9223 0.7542 0.7542 0.6920 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.73059407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60116082 PAW double counting = 18935.45625590 -18790.99972707 entropy T*S EENTRO = 0.03959259 eigenvalues EBANDS = -2133.73577289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91224051 eV energy without entropy = -382.95183310 energy(sigma->0) = -382.92543804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6590270E-03 (-0.2793873E-05) number of electron 183.9999955 magnetization augmentation part 6.1497259 magnetization Broyden mixing: rms(total) = 0.12264E-02 rms(broyden)= 0.12204E-02 rms(prec ) = 0.13566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6362 8.1412 4.9492 2.6221 2.6221 2.0848 1.1341 1.1341 1.2697 0.7079 0.7079 1.0917 1.0917 0.9771 0.9771 0.8651 0.8651 0.7430 0.7430 0.6971 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.79058641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60113366 PAW double counting = 18935.55180044 -18791.09575886 entropy T*S EENTRO = 0.03967608 eigenvalues EBANDS = -2133.67600866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91289953 eV energy without entropy = -382.95257562 energy(sigma->0) = -382.92612489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3091886E-03 (-0.9638561E-06) number of electron 183.9999955 magnetization augmentation part 6.1496890 magnetization Broyden mixing: rms(total) = 0.36848E-03 rms(broyden)= 0.36345E-03 rms(prec ) = 0.42275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 8.2310 5.2239 2.6196 2.6196 1.9928 1.1366 1.1366 1.2989 1.2989 1.1415 1.1415 0.7079 0.7079 0.9157 0.9157 0.7498 0.7498 0.8516 0.8516 0.7026 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.82231834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60074600 PAW double counting = 18934.28987050 -18789.83388780 entropy T*S EENTRO = 0.03960988 eigenvalues EBANDS = -2133.64407317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91320872 eV energy without entropy = -382.95281860 energy(sigma->0) = -382.92641202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1096575E-03 (-0.4125282E-06) number of electron 183.9999955 magnetization augmentation part 6.1496963 magnetization Broyden mixing: rms(total) = 0.26694E-03 rms(broyden)= 0.26688E-03 rms(prec ) = 0.31444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6563 8.3304 5.3565 2.7592 2.6128 1.9775 1.9775 1.1357 1.1357 1.2676 1.2112 1.2112 0.7079 0.7079 0.9815 0.9815 0.8894 0.8894 0.7454 0.7454 0.8289 0.7059 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.83891467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60076740 PAW double counting = 18934.09597980 -18789.63991603 entropy T*S EENTRO = 0.03961876 eigenvalues EBANDS = -2133.62769786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91331838 eV energy without entropy = -382.95293714 energy(sigma->0) = -382.92652463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1153934E-03 (-0.3616186E-06) number of electron 183.9999955 magnetization augmentation part 6.1497329 magnetization Broyden mixing: rms(total) = 0.24909E-03 rms(broyden)= 0.24888E-03 rms(prec ) = 0.27974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6816 8.5543 5.7163 3.1277 2.3595 2.3595 2.0207 1.1555 1.1555 1.2968 1.2968 0.7079 0.7079 1.0245 1.0245 1.0439 1.0439 0.9063 0.9063 0.7476 0.7476 0.8138 0.7049 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.85636731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60053788 PAW double counting = 18933.81894865 -18789.36270588 entropy T*S EENTRO = 0.03962279 eigenvalues EBANDS = -2133.61031411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91343377 eV energy without entropy = -382.95305656 energy(sigma->0) = -382.92664137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4619161E-04 (-0.2353940E-06) number of electron 183.9999955 magnetization augmentation part 6.1497569 magnetization Broyden mixing: rms(total) = 0.20909E-03 rms(broyden)= 0.20892E-03 rms(prec ) = 0.22265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6673 8.5979 5.7433 3.2209 2.4662 2.2914 2.2914 1.1444 1.1444 1.1616 1.1616 0.7079 0.7079 1.1994 1.1994 1.1038 1.1038 0.7464 0.7464 0.8317 0.8317 0.8224 0.8224 0.7001 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.86360893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60044379 PAW double counting = 18933.88357886 -18789.42732965 entropy T*S EENTRO = 0.03961620 eigenvalues EBANDS = -2133.60302445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91347996 eV energy without entropy = -382.95309617 energy(sigma->0) = -382.92668537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1556036E-04 (-0.7979838E-07) number of electron 183.9999955 magnetization augmentation part 6.1497586 magnetization Broyden mixing: rms(total) = 0.14503E-03 rms(broyden)= 0.14479E-03 rms(prec ) = 0.15720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7078 8.6830 6.0320 3.5768 2.3493 2.3493 2.3465 1.4846 1.4846 1.1789 1.1789 1.2693 1.2693 1.1215 1.1215 0.7079 0.7079 0.8997 0.8997 0.7470 0.7470 0.8939 0.8939 0.8214 0.7041 0.4680 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.86775401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60055202 PAW double counting = 18934.01337227 -18789.55712899 entropy T*S EENTRO = 0.03961130 eigenvalues EBANDS = -2133.59899233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91349553 eV energy without entropy = -382.95310683 energy(sigma->0) = -382.92669929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1983647E-04 (-0.1213200E-06) number of electron 183.9999955 magnetization augmentation part 6.1497204 magnetization Broyden mixing: rms(total) = 0.18426E-03 rms(broyden)= 0.18404E-03 rms(prec ) = 0.20055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7032 8.7319 6.2586 3.8280 2.4426 2.4426 2.0428 2.0428 1.2177 1.2177 1.1648 1.1648 1.2966 0.7079 0.7079 1.1452 1.1452 0.4680 0.4680 0.9221 0.9221 0.7469 0.7469 0.8640 0.8640 0.8868 0.8385 0.7033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.87411002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60085318 PAW double counting = 18934.23597402 -18789.77980611 entropy T*S EENTRO = 0.03960537 eigenvalues EBANDS = -2133.59287602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91351536 eV energy without entropy = -382.95312073 energy(sigma->0) = -382.92671715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4710892E-05 (-0.3200625E-07) number of electron 183.9999955 magnetization augmentation part 6.1497204 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15095.21513862 -Hartree energ DENC = -21451.87469298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60073102 PAW double counting = 18934.19961325 -18789.74342831 entropy T*S EENTRO = 0.03961164 eigenvalues EBANDS = -2133.59219890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91352007 eV energy without entropy = -382.95313171 energy(sigma->0) = -382.92672395 -------------------------------------------------------------------------------------------------------- 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 -57.5606 2 -57.3968 3 -57.9470 4 -57.6710 5 -57.4981 6 -58.0388 7 -93.0398 8 -93.5019 9 -93.0169 10 -92.8019 11 -92.6987 12 -93.2269 13 -93.5959 14 -93.1390 15 -92.7657 16 -92.8450 17 -79.3438 18 -79.6758 19 -80.4097 20 -80.2281 21 -79.5986 22 -79.8432 23 -80.5285 24 -80.3078 25 -71.9149 26 -72.0840 27 -72.2961 28 -71.9061 29 -72.3882 30 -72.1699 31 -41.6732 32 -41.5808 33 -43.3853 34 -41.1896 35 -41.1470 36 -41.2521 37 -41.7442 38 -41.7800 39 -41.7144 40 -44.7312 41 -44.6698 42 -39.7169 43 -39.6929 44 -39.7763 45 -39.7400 46 -39.6579 47 -39.7431 48 -42.8040 49 -42.8209 50 -43.0173 51 -43.2201 52 -41.7865 53 -41.6959 54 -43.6229 55 -41.4058 56 -41.5792 57 -41.6145 58 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-5.8386 2.00000 89 -5.5312 2.00500 90 -5.2839 2.06349 91 -5.2503 2.02783 92 -5.2029 1.90369 93 -0.8432 -0.00000 94 -0.7462 -0.00000 95 -0.4079 -0.00000 96 -0.2681 -0.00000 97 -0.1784 -0.00000 98 -0.1170 -0.00000 99 -0.0315 -0.00000 100 0.0144 -0.00000 101 0.1682 -0.00000 102 0.2471 -0.00000 103 0.2836 0.00000 104 0.3511 0.00000 105 0.3850 0.00000 106 0.4145 0.00000 107 0.5226 0.00000 108 0.5524 0.00000 109 0.5890 0.00000 110 0.6322 0.00000 111 0.6689 0.00000 112 0.6801 0.00000 113 0.6996 0.00000 114 0.7178 0.00000 115 0.7532 0.00000 116 0.7901 0.00000 117 0.8104 0.00000 118 0.8339 0.00000 119 0.8531 0.00000 120 0.8751 0.00000 121 0.9130 0.00000 122 0.9271 0.00000 123 0.9599 0.00000 124 1.0630 0.00000 125 1.0780 0.00000 126 1.0869 0.00000 127 1.1002 0.00000 128 1.1329 0.00000 129 1.1509 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 10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009 -0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.649 0.003 0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636 total augmentation occupancy for first ion, spin component: 1 7.242 -3.067 0.101 0.203 -0.036 0.015 0.032 -0.006 -3.067 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 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 4922.07229 4451.18236 5721.94771 714.34575 -459.81661 1294.29970 Hartree 6869.87987 6596.32632 7985.67527 610.62926 -388.05510 1231.12055 E(xc) -723.95882 -724.47517 -724.18896 0.28126 -0.28810 0.08326 Local -13782.48865-13037.47333-15675.19042 -1317.73702 825.40970 -2526.88300 n-local -65.42204 -62.97705 -64.78585 -0.35340 -0.47410 -1.60895 augment 10.94546 10.21086 10.08434 -0.32139 1.48784 -0.01306 Kinetic 2748.07145 2743.52408 2723.79635 -6.28296 21.94633 5.44215 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.1376864 -10.9191951 -9.8988109 0.5615091 0.2099526 2.4406489 in kB -1.4486685 -1.9438319 -1.7621834 0.0999597 0.0373757 0.4344836 external PRESSURE = -1.7182279 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 ----------------------------------------------------------------------------------------------- 0.102E+03 -.309E+02 -.106E+03 -.101E+03 0.295E+02 0.103E+03 -.119E+01 0.138E+01 0.329E+01 -.136E-04 -.369E-04 0.886E-04 0.614E+02 0.183E+03 0.283E+02 -.611E+02 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-.305E+02 -.575E+02 -.562E+02 0.318E+02 0.644E+02 0.579E+02 -.133E+01 -.689E+01 -.167E+01 -.738E-05 -.566E-04 -.173E-04 -.774E+02 0.579E+02 -.454E+02 0.831E+02 -.620E+02 0.469E+02 -.569E+01 0.416E+01 -.147E+01 -.386E-04 0.250E-04 -.393E-04 -.714E+02 0.124E+02 0.652E+02 0.766E+02 -.108E+02 -.700E+02 -.514E+01 -.153E+01 0.477E+01 -.111E-03 0.429E-05 0.116E-03 -.362E+02 0.840E+02 -.328E+02 0.381E+02 -.894E+02 0.370E+02 -.195E+01 0.537E+01 -.430E+01 -.526E-04 0.156E-03 -.696E-04 ----------------------------------------------------------------------------------------------- 0.401E+02 -.598E+02 -.319E+02 -.114E-12 -.327E-12 -.995E-13 -.402E+02 0.598E+02 0.319E+02 0.104E-02 -.328E-02 0.150E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.53962 10.52651 4.96097 -0.016390 0.005842 0.002067 8.09859 7.92325 4.22807 -0.005219 0.008227 -0.006037 4.19264 9.10246 3.47971 -0.003304 0.002381 0.001366 19.26629 12.78957 7.22961 0.024482 -0.015941 -0.030243 16.36851 11.63564 7.24600 0.665965 -0.017327 0.561972 17.76801 15.53131 7.22732 0.006945 0.008032 0.001655 8.15785 9.78721 4.33321 0.005404 0.005383 0.020363 5.13843 10.69702 3.74643 0.001959 0.004061 -0.004145 10.90115 10.77076 5.47421 0.008422 -0.019757 0.001951 13.57699 9.48213 5.48626 -0.312562 -0.037226 -0.170239 11.33196 8.42889 7.34073 -0.056287 0.049831 0.068931 18.08152 11.51275 6.51059 0.044424 0.023953 0.151435 19.19525 14.52229 6.55659 0.024558 0.005671 0.018639 18.99089 8.46042 6.45628 -0.042030 -0.058891 -0.028937 17.04410 6.43260 5.40040 0.087335 -0.149609 -0.036068 16.89120 7.35067 8.32591 -0.149305 -0.025736 -0.245580 8.53657 10.45149 2.86713 -0.015359 -0.015876 -0.009785 9.35617 10.19256 5.39851 0.008100 0.017275 -0.013489 5.87354 11.21287 2.33187 -0.004049 0.018282 -0.007198 4.07808 11.92038 4.14886 -0.002304 -0.021475 0.011017 18.01354 11.67833 4.86589 -0.074867 -0.016210 -0.028149 18.67207 10.01757 6.87465 -0.007613 0.060524 0.008588 19.06564 14.30765 4.89982 -0.006334 -0.016439 -0.009953 20.62466 15.34943 6.79174 -0.023831 -0.003379 -0.004119 11.94353 9.51262 6.09874 0.071464 0.009339 -0.022299 10.45856 9.18557 8.62183 0.013975 -0.027928 -0.015535 14.23615 11.07682 5.57905 -0.941159 -0.209396 -0.562160 17.63080 7.41649 6.72801 0.036649 0.069636 0.146767 17.94700 7.72566 9.62984 0.108137 0.021270 0.054103 18.09564 5.17866 4.84149 -0.056240 0.030712 -0.002465 6.19106 9.95466 5.83859 0.004671 0.001052 -0.009131 6.77403 11.54329 5.32401 0.007452 -0.000837 -0.006066 7.76909 10.85121 2.40601 0.007765 -0.001094 -0.003754 7.94391 7.46458 5.21639 0.001157 -0.004158 -0.007404 9.05036 7.54381 3.82610 0.000059 -0.008202 0.005338 7.29530 7.58133 3.55737 0.003188 0.001188 0.005907 3.39697 9.22568 2.72898 0.000353 0.004336 -0.001005 3.72665 8.74716 4.41227 -0.002535 0.001589 0.003191 4.86486 8.30649 3.12532 0.001465 -0.002017 0.000512 5.31921 11.67511 1.68325 0.000820 -0.002742 0.007294 3.22676 11.67283 4.54048 0.006108 -0.003504 0.000569 11.39310 11.17053 4.12519 -0.003415 0.004160 0.014224 10.86721 11.94848 6.39058 0.002876 -0.006583 -0.009281 14.29729 8.43354 6.27550 0.022636 0.050119 -0.007392 13.63999 9.13562 4.03397 0.025666 -0.012973 0.017879 10.38739 7.44550 6.73685 0.006553 -0.001359 -0.005402 12.51597 7.74420 7.93049 0.012748 -0.006476 -0.011338 9.50987 9.51476 8.45783 0.008577 -0.000293 -0.002349 10.93929 9.79285 9.28232 -0.015586 -0.006356 -0.016274 14.92190 11.37509 4.88812 -0.001567 0.047488 -0.015317 14.41064 11.51928 6.47848 -0.632811 0.124356 -0.420803 19.14210 12.82037 8.32574 -0.001871 -0.003267 -0.004554 20.28811 12.41306 7.04271 0.005721 0.016656 -0.000096 18.38252 12.52558 4.53885 0.010534 0.024864 -0.011519 16.37393 11.43614 8.32820 0.093820 0.064374 0.055202 15.70609 10.89673 6.76935 0.953805 -0.092538 0.417483 15.93589 12.63512 7.08375 0.049217 0.046701 0.024092 17.74564 16.54009 6.78674 -0.001800 -0.002764 -0.001718 17.82996 15.64181 8.32128 -0.001204 0.001078 0.004438 16.80616 15.04796 6.99931 -0.004982 0.005158 0.001145 19.30720 15.05515 4.33053 0.002242 0.004509 -0.006644 20.63452 16.05044 7.46098 0.000634 0.001642 -0.001939 19.33727 8.35909 5.00532 0.003942 0.009206 0.004793 20.16620 8.05270 7.27804 0.010552 0.009436 0.015393 15.79102 5.79186 5.89376 0.002051 0.015317 0.004281 16.79942 7.28957 4.20675 -0.006273 0.016406 -0.001222 15.77553 8.33847 8.41829 0.030092 -0.010938 0.053816 16.37451 5.96264 8.50119 0.012116 -0.004879 0.027435 18.14458 8.69749 9.85429 -0.004594 0.012922 0.017524 18.75741 7.14348 9.82619 0.020247 -0.011465 0.021407 18.83423 5.39964 4.17778 -0.008717 0.003013 0.003288 18.38233 4.42309 5.46026 -0.012679 0.011647 -0.014454 ----------------------------------------------------------------------------------- total drift: -0.041242 -0.022839 -0.000864 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9135200726 eV energy without entropy= -382.9531317115 energy(sigma->0) = -382.92672395 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.177 5 0.676 1.514 0.017 2.208 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.678 0.985 0.238 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.336 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.980 0.236 1.895 16 0.680 0.980 0.236 1.896 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.950 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.241 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.236 0.014 3.212 27 0.968 2.242 0.014 3.224 28 0.974 2.196 0.006 3.176 29 0.963 2.238 0.014 3.215 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.003 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.03 91.92 total amount of memory used by VASP MPI-rank0 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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): 701.903 User time (sec): 625.419 System time (sec): 76.484 Elapsed time (sec): 703.871 Maximum memory used (kb): 1307916. Average memory used (kb): N/A Minor page faults: 438829 Major page faults: 0 Voluntary context switches: 12523