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 02:35:58 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 0.224 0.525 0.340- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.639 0.642 0.472- 53 1.09 52 1.10 12 1.85 13 1.85 5 0.545 0.585 0.485- 56 1.07 57 1.09 55 1.09 12 1.88 6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.456 0.473 0.371- 45 1.51 44 1.51 27 1.70 25 1.76 11 0.383 0.420 0.500- 46 1.48 47 1.49 26 1.72 25 1.75 12 0.601 0.578 0.426- 22 1.65 21 1.65 4 1.85 5 1.88 13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.85 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.77 17 0.290 0.521 0.201- 33 0.98 7 1.65 18 0.317 0.509 0.370- 7 1.65 9 1.65 19 0.202 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.594 0.586 0.317- 54 0.98 12 1.65 22 0.617 0.501 0.448- 14 1.64 12 1.65 23 0.630 0.716 0.317- 61 0.97 13 1.67 24 0.682 0.769 0.443- 62 0.97 13 1.66 25 0.402 0.474 0.417- 11 1.75 9 1.75 10 1.76 26 0.354 0.458 0.585- 49 1.01 48 1.01 11 1.72 27 0.470 0.555 0.365- 50 1.01 51 1.03 10 1.70 28 0.582 0.372 0.439- 14 1.73 15 1.75 16 1.77 29 0.593 0.387 0.632- 70 1.01 69 1.01 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.399- 1 1.10 32 0.232 0.576 0.364- 1 1.11 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.191- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.113 0.582 0.312- 20 0.97 42 0.385 0.557 0.284- 9 1.48 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.423 0.426- 10 1.51 45 0.460 0.452 0.274- 10 1.51 46 0.352 0.371 0.459- 11 1.48 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.573- 26 1.01 49 0.370 0.489 0.628- 26 1.01 50 0.499 0.566 0.333- 27 1.01 51 0.472 0.577 0.427- 27 1.03 52 0.632 0.642 0.545- 4 1.10 53 0.672 0.623 0.460- 4 1.09 54 0.606 0.627 0.293- 21 0.98 55 0.543 0.576 0.557- 5 1.09 56 0.532 0.542 0.454- 5 1.07 57 0.528 0.631 0.466- 5 1.09 58 0.586 0.828 0.443- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.49 64 0.666 0.404 0.476- 14 1.49 65 0.521 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.01 70 0.619 0.358 0.646- 29 1.01 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.354- 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) 0.223873020 0.525265480 0.340230550 0.275863140 0.395104600 0.291467200 0.145646770 0.454026530 0.241511040 0.638773260 0.642018580 0.472464360 0.545333500 0.585438130 0.485032610 0.586412740 0.777529610 0.472229650 0.277841360 0.488354650 0.298526150 0.177218210 0.533727650 0.259296120 0.369003420 0.537911690 0.374047500 0.456216930 0.472715970 0.370659020 0.383191930 0.419622820 0.499842070 0.600571710 0.578319880 0.426374660 0.634164680 0.727675720 0.427190450 0.627260400 0.423684780 0.420821250 0.562285840 0.322695360 0.350499360 0.557334390 0.368395520 0.545927270 0.290369160 0.521273220 0.200565070 0.317498900 0.508755500 0.369507100 0.201691030 0.559772940 0.165056150 0.141809590 0.594812340 0.286259650 0.593762460 0.585549950 0.317455350 0.617115330 0.501358490 0.448422230 0.629738980 0.716318490 0.316989270 0.681643430 0.768914370 0.443083290 0.402361130 0.473569600 0.416651550 0.354400130 0.458335800 0.584710030 0.470337620 0.554697880 0.365185070 0.581788440 0.371886440 0.438987200 0.592702060 0.387288990 0.632325890 0.597266520 0.259917970 0.313065850 0.212278360 0.496652690 0.398724920 0.231740590 0.576104280 0.364419280 0.264882860 0.541477170 0.169879840 0.270697540 0.372085500 0.357288520 0.307574070 0.376035640 0.264705130 0.249085550 0.378010100 0.246767380 0.119124010 0.460238880 0.191463650 0.130114850 0.436316450 0.303714430 0.168045040 0.414210930 0.217921860 0.183164400 0.582716750 0.121788300 0.113447350 0.582440330 0.312357510 0.385319470 0.557271690 0.284412350 0.368232200 0.596225850 0.435618240 0.482159900 0.422725580 0.426013590 0.460181120 0.452010060 0.273912110 0.352052210 0.370876610 0.458969330 0.423137080 0.386085640 0.538130390 0.322852600 0.474590110 0.573430170 0.370491990 0.488566710 0.628470100 0.498889030 0.565932690 0.333166990 0.472374530 0.576637970 0.426828970 0.632275800 0.641866410 0.544742430 0.672282960 0.622655430 0.460163180 0.606287330 0.626777420 0.293433240 0.543343850 0.575548000 0.556553960 0.531556720 0.541817410 0.453555790 0.527803780 0.630858030 0.465677120 0.585651540 0.828004760 0.442837790 0.588426200 0.783183520 0.545173570 0.554294330 0.753554360 0.457095180 0.637637180 0.753751110 0.279100780 0.681913030 0.803761640 0.487858140 0.638657130 0.419057300 0.324100710 0.666373510 0.403767200 0.475737590 0.520532360 0.290661470 0.383358920 0.554086880 0.365528520 0.271165360 0.520279700 0.418015340 0.553192110 0.539902970 0.299095930 0.557256060 0.598885690 0.435782960 0.647479780 0.619463060 0.358296480 0.645809270 0.621905500 0.271074770 0.268810590 0.606797530 0.222094360 0.354340550 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) 0.22387302 0.52526548 0.34023055 0.27586314 0.39510460 0.29146720 0.14564677 0.45402653 0.24151104 0.63877326 0.64201858 0.47246436 0.54533350 0.58543813 0.48503261 0.58641274 0.77752961 0.47222965 0.27784136 0.48835465 0.29852615 0.17721821 0.53372765 0.25929612 0.36900342 0.53791169 0.37404750 0.45621693 0.47271597 0.37065902 0.38319193 0.41962282 0.49984207 0.60057171 0.57831988 0.42637466 0.63416468 0.72767572 0.42719045 0.62726040 0.42368478 0.42082125 0.56228584 0.32269536 0.35049936 0.55733439 0.36839552 0.54592727 0.29036916 0.52127322 0.20056507 0.31749890 0.50875550 0.36950710 0.20169103 0.55977294 0.16505615 0.14180959 0.59481234 0.28625965 0.59376246 0.58554995 0.31745535 0.61711533 0.50135849 0.44842223 0.62973898 0.71631849 0.31698927 0.68164343 0.76891437 0.44308329 0.40236113 0.47356960 0.41665155 0.35440013 0.45833580 0.58471003 0.47033762 0.55469788 0.36518507 0.58178844 0.37188644 0.43898720 0.59270206 0.38728899 0.63232589 0.59726652 0.25991797 0.31306585 0.21227836 0.49665269 0.39872492 0.23174059 0.57610428 0.36441928 0.26488286 0.54147717 0.16987984 0.27069754 0.37208550 0.35728852 0.30757407 0.37603564 0.26470513 0.24908555 0.37801010 0.24676738 0.11912401 0.46023888 0.19146365 0.13011485 0.43631645 0.30371443 0.16804504 0.41421093 0.21792186 0.18316440 0.58271675 0.12178830 0.11344735 0.58244033 0.31235751 0.38531947 0.55727169 0.28441235 0.36823220 0.59622585 0.43561824 0.48215990 0.42272558 0.42601359 0.46018112 0.45201006 0.27391211 0.35205221 0.37087661 0.45896933 0.42313708 0.38608564 0.53813039 0.32285260 0.47459011 0.57343017 0.37049199 0.48856671 0.62847010 0.49888903 0.56593269 0.33316699 0.47237453 0.57663797 0.42682897 0.63227580 0.64186641 0.54474243 0.67228296 0.62265543 0.46016318 0.60628733 0.62677742 0.29343324 0.54334385 0.57554800 0.55655396 0.53155672 0.54181741 0.45355579 0.52780378 0.63085803 0.46567712 0.58565154 0.82800476 0.44283779 0.58842620 0.78318352 0.54517357 0.55429433 0.75355436 0.45709518 0.63763718 0.75375111 0.27910078 0.68191303 0.80376164 0.48785814 0.63865713 0.41905730 0.32410071 0.66637351 0.40376720 0.47573759 0.52053236 0.29066147 0.38335892 0.55408688 0.36552852 0.27116536 0.52027970 0.41801534 0.55319211 0.53990297 0.29909593 0.55725606 0.59888569 0.43578296 0.64747978 0.61946306 0.35829648 0.64580927 0.62190550 0.27107477 0.26881059 0.60679753 0.22209436 0.35434055 position of ions in cartesian coordinates (Angst): 6.71619060 10.50530960 5.10345825 8.27589420 7.90209200 4.37200800 4.36940310 9.08053060 3.62266560 19.16319780 12.84037160 7.08696540 16.36000500 11.70876260 7.27548915 17.59238220 15.55059220 7.08344475 8.33524080 9.76709300 4.47789225 5.31654630 10.67455300 3.88944180 11.07010260 10.75823380 5.61071250 13.68650790 9.45431940 5.55988530 11.49575790 8.39245640 7.49763105 18.01715130 11.56639760 6.39561990 19.02494040 14.55351440 6.40785675 18.81781200 8.47369560 6.31231875 16.86857520 6.45390720 5.25749040 16.72003170 7.36791040 8.18890905 8.71107480 10.42546440 3.00847605 9.52496700 10.17511000 5.54260650 6.05073090 11.19545880 2.47584225 4.25428770 11.89624680 4.29389475 17.81287380 11.71099900 4.76183025 18.51345990 10.02716980 6.72633345 18.89216940 14.32636980 4.75483905 20.44930290 15.37828740 6.64624935 12.07083390 9.47139200 6.24977325 10.63200390 9.16671600 8.77065045 14.11012860 11.09395760 5.47777605 17.45365320 7.43772880 6.58480800 17.78106180 7.74577980 9.48488835 17.91799560 5.19835940 4.69598775 6.36835080 9.93305380 5.98087380 6.95221770 11.52208560 5.46628920 7.94648580 10.82954340 2.54819760 8.12092620 7.44171000 5.35932780 9.22722210 7.52071280 3.97057695 7.47256650 7.56020200 3.70151070 3.57372030 9.20477760 2.87195475 3.90344550 8.72632900 4.55571645 5.04135120 8.28421860 3.26882790 5.49493200 11.65433500 1.82682450 3.40342050 11.64880660 4.68536265 11.55958410 11.14543380 4.26618525 11.04696600 11.92451700 6.53427360 14.46479700 8.45451160 6.39020385 13.80543360 9.04020120 4.10868165 10.56156630 7.41753220 6.88453995 12.69411240 7.72171280 8.07195585 9.68557800 9.49180220 8.60145255 11.11475970 9.77133420 9.42705150 14.96667090 11.31865380 4.99750485 14.17123590 11.53275940 6.40243455 18.96827400 12.83732820 8.17113645 20.16848880 12.45310860 6.90244770 18.18861990 12.53554840 4.40149860 16.30031550 11.51096000 8.34830940 15.94670160 10.83634820 6.80333685 15.83411340 12.61716060 6.98515680 17.56954620 16.56009520 6.64256685 17.65278600 15.66367040 8.17760355 16.62882990 15.07108720 6.85642770 19.12911540 15.07502220 4.18651170 20.45739090 16.07523280 7.31787210 19.15971390 8.38114600 4.86151065 19.99120530 8.07534400 7.13606385 15.61597080 5.81322940 5.75038380 16.62260640 7.31057040 4.06748040 15.60839100 8.36030680 8.29788165 16.19708910 5.98191860 8.35884090 17.96657070 8.71565920 9.71219670 18.58389180 7.16592960 9.68713905 18.65716500 5.42149540 4.03215885 18.20392590 4.44188720 5.31510825 -------------------------------------------------------------------------------------------------------- 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 563047. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8015. 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 2414 Maximum index for augmentation-charges 1419 (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) : 0.1454704E+04 (-0.4427507E+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 = 15578.38207653 -Hartree energ DENC = -21088.37833143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.85017974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00031357 eigenvalues EBANDS = -1106.00060900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1454.70358159 eV energy without entropy = 1454.70326803 energy(sigma->0) = 1454.70347707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223097E+04 (-0.1148763E+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 = 15578.38207653 -Hartree energ DENC = -21088.37833143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.85017974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02787883 eigenvalues EBANDS = -2329.12514466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.60661121 eV energy without entropy = 231.57873237 energy(sigma->0) = 231.59731826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5937367E+03 (-0.5895475E+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 = 15578.38207653 -Hartree energ DENC = -21088.37833143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.85017974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02779074 eigenvalues EBANDS = -2922.86173475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.13006698 eV energy without entropy = -362.15785772 energy(sigma->0) = -362.13933056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7064971E+02 (-0.7036697E+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 = 15578.38207653 -Hartree energ DENC = -21088.37833143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.85017974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02452041 eigenvalues EBANDS = -2993.50817648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.77977905 eV energy without entropy = -432.80429945 energy(sigma->0) = -432.78795252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1581284E+01 (-0.1578377E+01) number of electron 183.9999923 magnetization augmentation part 8.2942749 magnetization Broyden mixing: rms(total) = 0.42798E+01 rms(broyden)= 0.42774E+01 rms(prec ) = 0.44395E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21088.37833143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.85017974 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02461090 eigenvalues EBANDS = -2995.08955060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.36106267 eV energy without entropy = -434.38567357 energy(sigma->0) = -434.36926630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598778E+02 (-0.1488429E+02) number of electron 183.9999939 magnetization augmentation part 6.3941989 magnetization Broyden mixing: rms(total) = 0.20911E+01 rms(broyden)= 0.20903E+01 rms(prec ) = 0.21291E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21516.96035069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.08731256 PAW double counting = 10162.36849411 -10016.89891215 entropy T*S EENTRO = 0.03118515 eigenvalues EBANDS = -2540.62479228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.37328118 eV energy without entropy = -388.40446633 energy(sigma->0) = -388.38367623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3462736E+01 (-0.1285985E+01) number of electron 183.9999941 magnetization augmentation part 6.1047783 magnetization Broyden mixing: rms(total) = 0.10429E+01 rms(broyden)= 0.10427E+01 rms(prec ) = 0.10679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21660.18813292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.24362870 PAW double counting = 15128.46396592 -14983.72693954 entropy T*S EENTRO = 0.01856232 eigenvalues EBANDS = -2401.34541218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.91054557 eV energy without entropy = -384.92910789 energy(sigma->0) = -384.91673301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1459085E+01 (-0.1863140E+00) number of electron 183.9999941 magnetization augmentation part 6.1984235 magnetization Broyden mixing: rms(total) = 0.42699E+00 rms(broyden)= 0.42694E+00 rms(prec ) = 0.44639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 2.2837 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21734.86214370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.21425769 PAW double counting = 17387.98738119 -17243.46967265 entropy T*S EENTRO = 0.03684399 eigenvalues EBANDS = -2328.98190950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45146086 eV energy without entropy = -383.48830486 energy(sigma->0) = -383.46374219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5456247E+00 (-0.1168412E+00) number of electron 183.9999941 magnetization augmentation part 6.1724935 magnetization Broyden mixing: rms(total) = 0.98582E-01 rms(broyden)= 0.98471E-01 rms(prec ) = 0.11913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 2.3232 1.0306 1.0306 0.9738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21820.31533940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36836748 PAW double counting = 19077.45451643 -18933.24714463 entropy T*S EENTRO = 0.01726394 eigenvalues EBANDS = -2246.80728207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90583612 eV energy without entropy = -382.92310006 energy(sigma->0) = -382.91159077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5979756E-01 (-0.1160067E-01) number of electron 183.9999941 magnetization augmentation part 6.1605390 magnetization Broyden mixing: rms(total) = 0.78763E-01 rms(broyden)= 0.78737E-01 rms(prec ) = 0.95944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 2.2696 1.3054 0.9035 1.0547 1.0547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21840.33136069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90256643 PAW double counting = 19159.19705851 -19014.96430063 entropy T*S EENTRO = 0.02637027 eigenvalues EBANDS = -2227.30015459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84603856 eV energy without entropy = -382.87240883 energy(sigma->0) = -382.85482865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4244476E-01 (-0.7221779E-02) number of electron 183.9999941 magnetization augmentation part 6.1616458 magnetization Broyden mixing: rms(total) = 0.48720E-01 rms(broyden)= 0.48700E-01 rms(prec ) = 0.64922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 2.0937 2.0937 1.0650 1.0650 0.9151 0.9151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21856.74388808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13554348 PAW double counting = 19148.08292290 -19003.78085001 entropy T*S EENTRO = 0.04036974 eigenvalues EBANDS = -2211.16147397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80359380 eV energy without entropy = -382.84396355 energy(sigma->0) = -382.81705038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2267918E-01 (-0.2707786E-02) number of electron 183.9999941 magnetization augmentation part 6.1579658 magnetization Broyden mixing: rms(total) = 0.45615E-01 rms(broyden)= 0.45571E-01 rms(prec ) = 0.57512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 2.3354 2.3354 1.0980 1.0980 0.7868 0.9210 0.9210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21876.85909760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48038138 PAW double counting = 19136.55133550 -18992.20283476 entropy T*S EENTRO = 0.04043251 eigenvalues EBANDS = -2191.41491377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78091462 eV energy without entropy = -382.82134713 energy(sigma->0) = -382.79439212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4778499E-02 (-0.3177028E-02) number of electron 183.9999941 magnetization augmentation part 6.1573153 magnetization Broyden mixing: rms(total) = 0.35692E-01 rms(broyden)= 0.35543E-01 rms(prec ) = 0.46488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 2.6687 2.6687 1.1383 1.1383 0.9798 0.8719 0.8719 0.5221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21888.42213488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64482334 PAW double counting = 19129.42591694 -18985.05415345 entropy T*S EENTRO = 0.04308301 eigenvalues EBANDS = -2180.03745320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77613612 eV energy without entropy = -382.81921913 energy(sigma->0) = -382.79049712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5477232E-02 (-0.2012038E-02) number of electron 183.9999941 magnetization augmentation part 6.1553132 magnetization Broyden mixing: rms(total) = 0.21121E-01 rms(broyden)= 0.21025E-01 rms(prec ) = 0.28557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 2.9920 2.5344 1.1687 1.1687 0.9029 0.9029 1.0392 0.9053 0.4578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21903.21889757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.86067529 PAW double counting = 19124.42102116 -18980.02554855 entropy T*S EENTRO = 0.04043008 eigenvalues EBANDS = -2165.47212142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77065889 eV energy without entropy = -382.81108897 energy(sigma->0) = -382.78413558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6654584E-02 (-0.6420247E-03) number of electron 183.9999941 magnetization augmentation part 6.1535187 magnetization Broyden mixing: rms(total) = 0.11366E-01 rms(broyden)= 0.11355E-01 rms(prec ) = 0.17959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 3.5476 2.5049 1.4614 0.8868 0.8868 1.1585 1.1585 0.9435 0.7379 0.4564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21911.69850780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94570350 PAW double counting = 19113.37619827 -18968.97788029 entropy T*S EENTRO = 0.04032035 eigenvalues EBANDS = -2157.08692963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77731347 eV energy without entropy = -382.81763382 energy(sigma->0) = -382.79075359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8624793E-02 (-0.2881613E-03) number of electron 183.9999941 magnetization augmentation part 6.1532131 magnetization Broyden mixing: rms(total) = 0.77607E-02 rms(broyden)= 0.77575E-02 rms(prec ) = 0.11883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 4.3813 2.5571 2.0402 1.3850 0.9042 0.9042 1.0925 1.0925 0.8932 0.7421 0.4566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21921.24731058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.01509623 PAW double counting = 19094.59863101 -18950.19197426 entropy T*S EENTRO = 0.04039284 eigenvalues EBANDS = -2147.62455564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78593827 eV energy without entropy = -382.82633111 energy(sigma->0) = -382.79940255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1277000E-01 (-0.3108607E-03) number of electron 183.9999941 magnetization augmentation part 6.1531722 magnetization Broyden mixing: rms(total) = 0.52279E-02 rms(broyden)= 0.52217E-02 rms(prec ) = 0.71648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5667 5.5547 2.5974 2.3734 0.8952 0.8952 1.2253 1.1118 1.1118 0.8857 0.8857 0.8064 0.4582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21929.33794218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.05203998 PAW double counting = 19084.44828901 -18940.03814256 entropy T*S EENTRO = 0.04039138 eigenvalues EBANDS = -2139.58712602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79870827 eV energy without entropy = -382.83909965 energy(sigma->0) = -382.81217206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6232978E-02 (-0.1132250E-03) number of electron 183.9999941 magnetization augmentation part 6.1535680 magnetization Broyden mixing: rms(total) = 0.47161E-02 rms(broyden)= 0.47126E-02 rms(prec ) = 0.57806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5235 5.6315 2.6451 2.5016 1.1545 1.1545 1.0208 1.0418 1.0418 0.8613 0.8613 0.7171 0.7171 0.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21932.24210099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.06108448 PAW double counting = 19083.81313449 -18939.40170432 entropy T*S EENTRO = 0.04016703 eigenvalues EBANDS = -2136.69930406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80494125 eV energy without entropy = -382.84510828 energy(sigma->0) = -382.81833026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4680639E-02 (-0.2090817E-04) number of electron 183.9999941 magnetization augmentation part 6.1531039 magnetization Broyden mixing: rms(total) = 0.38303E-02 rms(broyden)= 0.38278E-02 rms(prec ) = 0.47125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6204 6.3974 2.9134 2.4605 1.4439 1.4439 1.3747 0.9135 0.9135 0.8463 0.9194 0.9194 0.8410 0.8410 0.4573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21932.98554138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.06200805 PAW double counting = 19091.07043762 -18946.66088139 entropy T*S EENTRO = 0.04033506 eigenvalues EBANDS = -2135.95976196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80962189 eV energy without entropy = -382.84995694 energy(sigma->0) = -382.82306691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7721528E-02 (-0.6111491E-04) number of electron 183.9999941 magnetization augmentation part 6.1530560 magnetization Broyden mixing: rms(total) = 0.36743E-02 rms(broyden)= 0.36652E-02 rms(prec ) = 0.42590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6678 6.8731 3.4158 2.3613 2.3613 1.1438 1.1438 1.0698 1.0698 0.8751 0.8751 1.0088 0.8633 0.7495 0.7495 0.4569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21934.19479007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04964892 PAW double counting = 19099.48557451 -18955.07433866 entropy T*S EENTRO = 0.04009056 eigenvalues EBANDS = -2134.74731079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81734341 eV energy without entropy = -382.85743397 energy(sigma->0) = -382.83070693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2952242E-02 (-0.1787764E-04) number of electron 183.9999941 magnetization augmentation part 6.1530439 magnetization Broyden mixing: rms(total) = 0.21705E-02 rms(broyden)= 0.21678E-02 rms(prec ) = 0.24455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6781 7.1782 3.4954 2.4435 2.4435 1.3260 1.3260 0.9048 0.9048 1.0948 1.0948 0.9132 0.9132 0.8628 0.7462 0.7462 0.4568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21934.58878419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04472222 PAW double counting = 19101.37157367 -18956.95982673 entropy T*S EENTRO = 0.04019256 eigenvalues EBANDS = -2134.35195531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82029566 eV energy without entropy = -382.86048822 energy(sigma->0) = -382.83369318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1657454E-02 (-0.1546201E-04) number of electron 183.9999941 magnetization augmentation part 6.1529389 magnetization Broyden mixing: rms(total) = 0.25475E-02 rms(broyden)= 0.25384E-02 rms(prec ) = 0.28790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6470 7.2477 3.7892 2.4306 2.4306 1.3281 1.3281 0.8988 0.8988 0.9879 0.9879 1.0000 1.0000 0.8590 0.8590 0.7483 0.7483 0.4569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21934.76910055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04192164 PAW double counting = 19099.47141807 -18955.05960431 entropy T*S EENTRO = 0.04023885 eigenvalues EBANDS = -2134.17060894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82195311 eV energy without entropy = -382.86219196 energy(sigma->0) = -382.83536606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5567310E-03 (-0.2558296E-05) number of electron 183.9999941 magnetization augmentation part 6.1529094 magnetization Broyden mixing: rms(total) = 0.17489E-02 rms(broyden)= 0.17487E-02 rms(prec ) = 0.19918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6794 7.7274 4.1198 2.4643 2.4643 1.3237 1.3237 1.2783 1.0667 1.0667 0.9174 0.9174 0.9507 0.9507 0.8408 0.8408 0.7601 0.7601 0.4569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21934.81763135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04131398 PAW double counting = 19099.58137517 -18955.16993872 entropy T*S EENTRO = 0.04023122 eigenvalues EBANDS = -2134.12164227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82250984 eV energy without entropy = -382.86274106 energy(sigma->0) = -382.83592025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6639080E-03 (-0.2596437E-05) number of electron 183.9999941 magnetization augmentation part 6.1529164 magnetization Broyden mixing: rms(total) = 0.96112E-03 rms(broyden)= 0.96009E-03 rms(prec ) = 0.11250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7256 7.8966 4.6338 2.5272 2.5272 2.0997 1.1823 1.1823 1.1356 1.1356 0.9811 0.9811 0.9234 0.9234 0.9346 0.8852 0.8852 0.7481 0.7481 0.4569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21934.91320223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04043846 PAW double counting = 19099.00545760 -18954.59414337 entropy T*S EENTRO = 0.04022901 eigenvalues EBANDS = -2134.02573535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82317375 eV energy without entropy = -382.86340276 energy(sigma->0) = -382.83658342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5501660E-03 (-0.2143014E-05) number of electron 183.9999941 magnetization augmentation part 6.1529023 magnetization Broyden mixing: rms(total) = 0.34351E-03 rms(broyden)= 0.33593E-03 rms(prec ) = 0.42425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7518 8.2896 5.0818 2.6311 2.6311 2.0795 1.3630 1.1776 1.1776 0.9713 0.9713 0.9430 0.9430 1.1139 1.1139 0.4569 0.7425 0.7425 0.8754 0.8754 0.8562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21934.95707773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04013152 PAW double counting = 19098.28821967 -18953.87701764 entropy T*S EENTRO = 0.04015969 eigenvalues EBANDS = -2133.98192155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82372392 eV energy without entropy = -382.86388360 energy(sigma->0) = -382.83711048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1970627E-03 (-0.7195434E-06) number of electron 183.9999941 magnetization augmentation part 6.1529509 magnetization Broyden mixing: rms(total) = 0.29886E-03 rms(broyden)= 0.29826E-03 rms(prec ) = 0.35704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7494 8.3341 5.2600 2.6240 2.6240 1.8642 1.8642 1.1182 1.1182 0.9316 0.9316 1.0453 1.0453 0.4569 1.1178 1.0846 1.0846 0.9565 0.9565 0.7415 0.7415 0.8358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21934.96936341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03941104 PAW double counting = 19098.21812347 -18953.80678883 entropy T*S EENTRO = 0.04016057 eigenvalues EBANDS = -2133.96924594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82392098 eV energy without entropy = -382.86408154 energy(sigma->0) = -382.83730783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1054396E-03 (-0.2805819E-06) number of electron 183.9999941 magnetization augmentation part 6.1529505 magnetization Broyden mixing: rms(total) = 0.25945E-03 rms(broyden)= 0.25938E-03 rms(prec ) = 0.30444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8104 8.4898 5.8881 3.2734 2.4870 2.1472 2.1472 1.3087 1.3087 0.9603 0.9603 0.9475 0.9475 1.2568 1.0531 1.0531 1.1056 0.4569 0.8525 0.8527 0.8527 0.7402 0.7402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21934.98209179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03956013 PAW double counting = 19098.50167911 -18954.09035164 entropy T*S EENTRO = 0.04015304 eigenvalues EBANDS = -2133.95675740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82402642 eV energy without entropy = -382.86417946 energy(sigma->0) = -382.83741076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9241232E-04 (-0.3853027E-06) number of electron 183.9999941 magnetization augmentation part 6.1529362 magnetization Broyden mixing: rms(total) = 0.12907E-03 rms(broyden)= 0.12847E-03 rms(prec ) = 0.14798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8150 8.5905 6.0721 3.5933 2.4794 2.4794 1.5526 1.5526 1.5836 1.0301 1.0301 1.1680 1.1680 0.9337 0.9337 1.0093 1.0093 0.4569 1.0150 0.8802 0.8802 0.8465 0.7399 0.7399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21934.99845619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03971836 PAW double counting = 19098.38574633 -18953.97444632 entropy T*S EENTRO = 0.04015027 eigenvalues EBANDS = -2133.94061341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82411883 eV energy without entropy = -382.86426910 energy(sigma->0) = -382.83750225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2127498E-04 (-0.1317882E-06) number of electron 183.9999941 magnetization augmentation part 6.1529362 magnetization Broyden mixing: rms(total) = 0.11417E-03 rms(broyden)= 0.11397E-03 rms(prec ) = 0.12836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8235 8.6434 6.2551 3.7510 2.5523 2.5523 1.7076 1.7076 1.4856 1.4856 0.9773 0.9773 0.9536 0.9536 1.0507 1.0507 1.1079 1.1079 0.4569 0.8801 0.8801 0.9087 0.8385 0.7399 0.7399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21935.00506183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03969980 PAW double counting = 19098.22665630 -18953.81533625 entropy T*S EENTRO = 0.04014953 eigenvalues EBANDS = -2133.93402978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82414011 eV energy without entropy = -382.86428963 energy(sigma->0) = -382.83752328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1846865E-04 (-0.9700392E-07) number of electron 183.9999941 magnetization augmentation part 6.1529510 magnetization Broyden mixing: rms(total) = 0.97104E-04 rms(broyden)= 0.97017E-04 rms(prec ) = 0.10533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8387 8.7589 6.5199 4.1549 2.6474 2.5168 2.1803 1.4569 1.4569 1.5145 1.0389 1.0389 0.9382 0.9382 1.0069 1.0069 1.1217 1.1217 0.4569 1.0507 0.8993 0.8993 0.9119 0.8525 0.7398 0.7398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21935.00870285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03961860 PAW double counting = 19098.21427825 -18953.80292882 entropy T*S EENTRO = 0.04014687 eigenvalues EBANDS = -2133.93035274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82415857 eV energy without entropy = -382.86430544 energy(sigma->0) = -382.83754086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8734884E-05 (-0.3823583E-07) number of electron 183.9999941 magnetization augmentation part 6.1529510 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15578.38207653 -Hartree energ DENC = -21935.01286680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03966504 PAW double counting = 19098.31065212 -18953.89932348 entropy T*S EENTRO = 0.04014566 eigenvalues EBANDS = -2133.92622197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82416731 eV energy without entropy = -382.86431297 energy(sigma->0) = -382.83754920 -------------------------------------------------------------------------------------------------------- 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 -57.5058 2 -57.3386 3 -57.9151 4 -57.6842 5 -57.4496 6 -58.0972 7 -92.9594 8 -93.4584 9 -92.9164 10 -92.6501 11 -92.6691 12 -93.2563 13 -93.6419 14 -93.1466 15 -92.7665 16 -92.8382 17 -79.2796 18 -79.5820 19 -80.3690 20 -80.1849 21 -79.7952 22 -79.9052 23 -80.5928 24 -80.3264 25 -71.8466 26 -72.1755 27 -72.1286 28 -71.9346 29 -72.3800 30 -72.1944 31 -41.6283 32 -41.5314 33 -43.3368 34 -41.1368 35 -41.0888 36 -41.1971 37 -41.7137 38 -41.7505 39 -41.6814 40 -44.6992 41 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----------------------------------------------------------------------------------- 6.71619 10.50531 5.10346 -0.021036 0.012299 -0.000194 8.27589 7.90209 4.37201 -0.003554 0.002275 -0.001228 4.36940 9.08053 3.62267 -0.004051 0.004126 -0.009148 19.16320 12.84037 7.08697 0.028159 -0.152124 -0.063064 16.36000 11.70876 7.27549 1.105525 -0.117388 -0.156037 17.59238 15.55059 7.08344 -0.010700 0.013301 0.006269 8.33524 9.76709 4.47789 -0.072354 -0.037624 -0.055765 5.31655 10.67455 3.88944 -0.014521 0.021856 -0.005067 11.07010 10.75823 5.61071 -0.113991 -0.256973 0.043112 13.68651 9.45432 5.55989 -0.644494 -1.194978 -0.363338 11.49576 8.39246 7.49763 0.020594 0.089276 -0.075533 18.01715 11.56640 6.39562 -0.588904 -0.158125 0.755550 19.02494 14.55351 6.40786 0.144468 0.075939 0.043846 18.81781 8.47370 6.31232 0.035948 -0.179503 -0.075462 16.86858 6.45391 5.25749 0.033615 -0.184799 -0.030751 16.72003 7.36791 8.18891 -0.182076 0.024279 -0.252634 8.71107 10.42546 3.00848 0.008652 -0.012915 -0.004784 9.52497 10.17511 5.54261 -0.032505 0.113393 0.052409 6.05073 11.19546 2.47584 0.000261 0.000411 0.015764 4.25429 11.89625 4.29389 0.012302 -0.008204 -0.003957 17.81287 11.71100 4.76183 -0.108039 -0.207845 0.108366 18.51346 10.02717 6.72633 0.094716 0.469377 0.007369 18.89217 14.32637 4.75484 -0.004256 -0.014231 -0.018210 20.44930 15.37829 6.64625 0.050810 0.125343 -0.057740 12.07083 9.47139 6.24977 0.471689 0.116258 -0.379832 10.63200 9.16672 8.77065 0.007942 -0.140708 0.000348 14.11013 11.09396 5.47778 -0.203843 0.693639 0.669323 17.45365 7.43773 6.58481 0.043287 0.071827 0.218899 17.78106 7.74578 9.48489 -0.088746 -0.006387 -0.015418 17.91800 5.19836 4.69599 -0.014865 0.037102 0.001891 6.36835 9.93305 5.98087 0.000754 0.001417 -0.002798 6.95222 11.52209 5.46629 -0.001142 -0.009983 -0.007958 7.94649 10.82954 2.54820 -0.017102 0.006770 -0.013223 8.12093 7.44171 5.35933 -0.002776 -0.002054 0.003277 9.22722 7.52071 3.97058 -0.000558 0.001551 0.002050 7.47257 7.56020 3.70151 0.000500 0.002029 0.000854 3.57372 9.20478 2.87195 0.003341 0.000837 0.001296 3.90345 8.72633 4.55572 -0.002118 0.002354 0.000761 5.04135 8.28422 3.26883 -0.001225 -0.006398 -0.002109 5.49493 11.65434 1.82682 -0.013457 0.008724 -0.006360 3.40342 11.64881 4.68536 -0.010716 -0.014062 0.008764 11.55958 11.14543 4.26619 -0.071051 0.007006 -0.069513 11.04697 11.92452 6.53427 0.005175 0.085250 0.030705 14.46480 8.45451 6.39020 -0.072186 0.317244 -0.183963 13.80543 9.04020 4.10868 -0.169915 -0.149966 0.283038 10.56157 7.41753 6.88454 -0.110784 -0.146888 0.035365 12.69411 7.72171 8.07196 0.000051 -0.028172 0.029984 9.68558 9.49180 8.60145 -0.096947 0.050495 0.013391 11.11476 9.77133 9.42705 0.028545 0.075351 0.075865 14.96667 11.31865 4.99750 0.419650 0.220956 -0.562368 14.17124 11.53276 6.40243 -0.164137 0.063531 -0.267944 18.96827 12.83733 8.17114 0.173848 0.040349 0.036049 20.16849 12.45311 6.90245 0.473886 0.156282 0.089349 18.18862 12.53555 4.40150 0.047141 0.255158 -0.123559 16.30032 11.51096 8.34831 0.306735 0.245347 0.197518 15.94670 10.83635 6.80334 -0.868005 -0.486056 -0.137301 15.83411 12.61716 6.98516 -0.259800 0.142286 0.058138 17.56955 16.56010 6.64257 0.007762 -0.022633 0.001363 17.65279 15.66367 8.17760 0.014052 -0.009172 -0.010185 16.62883 15.07109 6.85643 -0.005539 -0.012398 -0.006460 19.12912 15.07502 4.18651 0.003289 0.034172 -0.058727 20.45739 16.07523 7.31787 0.019818 0.066760 0.025954 19.15971 8.38115 4.86151 0.017061 -0.030131 -0.027577 19.99121 8.07534 7.13606 0.053271 -0.061468 0.023690 15.61597 5.81323 5.75038 0.000835 0.003594 0.007604 16.62261 7.31057 4.06748 -0.005755 0.040638 -0.036866 15.60839 8.36031 8.29788 0.089257 -0.046842 0.065115 16.19709 5.98192 8.35884 0.023995 -0.012677 0.029219 17.96657 8.71566 9.71220 0.033963 0.136156 0.062925 18.58389 7.16593 9.68714 0.241882 -0.137905 0.084011 18.65716 5.42150 4.03216 -0.030129 -0.016151 0.032866 18.20393 4.44189 5.31511 -0.011499 0.029798 -0.037223 ----------------------------------------------------------------------------------- total drift: -0.016270 -0.013512 -0.020419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8241673089 eV energy without entropy= -382.8643129714 energy(sigma->0) = -382.83754920 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.193 4 0.674 1.513 0.014 2.201 5 0.675 1.529 0.018 2.221 6 0.671 1.504 0.017 2.193 7 0.667 0.962 0.336 1.965 8 0.672 0.958 0.317 1.947 9 0.680 0.962 0.266 1.907 10 0.682 0.990 0.242 1.914 11 0.680 0.988 0.239 1.908 12 0.666 0.968 0.342 1.976 13 0.673 0.965 0.322 1.960 14 0.674 0.971 0.279 1.925 15 0.679 0.981 0.237 1.897 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.951 0.011 4.206 22 1.234 2.981 0.004 4.219 23 1.242 2.954 0.010 4.206 24 1.245 2.947 0.011 4.202 25 0.974 2.193 0.006 3.173 26 0.963 2.240 0.014 3.217 27 0.980 2.236 0.016 3.232 28 0.974 2.195 0.006 3.175 29 0.963 2.244 0.014 3.222 30 0.963 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.149 0.001 0.000 0.150 45 0.149 0.001 0.000 0.150 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.164 0.004 0.000 0.168 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.163 54 0.150 0.006 0.000 0.156 55 0.162 0.002 0.000 0.165 56 0.168 0.003 0.000 0.170 57 0.165 0.002 0.000 0.167 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.152 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 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.15 55.88 3.06 92.09 total amount of memory used by VASP MPI-rank0 563047. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8015. 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): 698.992 User time (sec): 629.824 System time (sec): 69.168 Elapsed time (sec): 700.988 Maximum memory used (kb): 1294176. Average memory used (kb): N/A Minor page faults: 380371 Major page faults: 0 Voluntary context switches: 12632