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 01:22:56 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 1.10 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 0.241- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.637 0.641 0.472- 53 1.10 52 1.10 12 1.84 13 1.85 5 0.546 0.586 0.483- 55 1.09 56 1.09 57 1.10 12 1.82 6 0.587 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.278 0.488 0.298- 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 0.470 0.372- 45 1.47 44 1.50 25 1.72 27 1.75 11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.74 12 0.599 0.578 0.426- 22 1.64 21 1.66 5 1.82 4 1.84 13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.85 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.562 0.322 0.351- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.290 0.521 0.200- 33 0.98 7 1.65 18 0.318 0.509 0.369- 9 1.65 7 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 0.585 0.316- 54 0.98 12 1.66 22 0.617 0.502 0.449- 12 1.64 14 1.64 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.682 0.769 0.443- 62 0.97 13 1.67 25 0.403 0.474 0.417- 10 1.72 11 1.74 9 1.75 26 0.354 0.458 0.584- 49 1.02 48 1.02 11 1.72 27 0.471 0.555 0.368- 51 1.02 50 1.03 10 1.75 28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.593 0.387 0.632- 70 1.02 69 1.02 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 1.10 33 0.265 0.542 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.307 0.376 0.264- 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 0.583 0.312- 20 0.97 42 0.385 0.557 0.284- 9 1.48 43 0.368 0.596 0.435- 9 1.49 44 0.482 0.422 0.427- 10 1.50 45 0.460 0.454 0.277- 10 1.47 46 0.352 0.371 0.459- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.573- 26 1.02 49 0.370 0.489 0.628- 26 1.02 50 0.500 0.567 0.335- 27 1.03 51 0.476 0.576 0.429- 27 1.02 52 0.632 0.642 0.545- 4 1.10 53 0.671 0.622 0.460- 4 1.10 54 0.607 0.627 0.293- 21 0.98 55 0.542 0.574 0.553- 5 1.09 56 0.530 0.543 0.452- 5 1.09 57 0.527 0.631 0.465- 5 1.10 58 0.586 0.828 0.443- 6 1.10 59 0.589 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 1.50 64 0.666 0.404 0.476- 14 1.49 65 0.521 0.291 0.384- 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 0.558- 16 1.49 69 0.599 0.436 0.648- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.355- 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) 0.223729310 0.525300380 0.340037820 0.275721600 0.395131410 0.291212660 0.145504330 0.454054660 0.241298400 0.637356850 0.640963620 0.472446360 0.546095160 0.586212460 0.482873910 0.586521320 0.777617590 0.472468290 0.277709800 0.488351270 0.298291130 0.177056130 0.533771350 0.259046010 0.369145460 0.537527900 0.374082150 0.455788300 0.470446520 0.371564300 0.383356580 0.420282600 0.499029180 0.599417520 0.577631320 0.425972820 0.634188140 0.727167020 0.427757140 0.627277820 0.423950710 0.421085630 0.562473120 0.322491950 0.350740320 0.557266300 0.368495770 0.545675070 0.290262920 0.521376350 0.200414940 0.317607300 0.508721260 0.369253330 0.201556300 0.559721760 0.164829300 0.141693830 0.594850810 0.285992990 0.594043420 0.585086970 0.316192520 0.616700990 0.501858790 0.448736420 0.629819200 0.716323710 0.317212940 0.681674160 0.768631900 0.443401310 0.403208450 0.474241410 0.416685660 0.354385880 0.458241730 0.584082350 0.471147550 0.555048230 0.367540880 0.581981550 0.371908310 0.439394540 0.592633130 0.387295450 0.632481020 0.597412350 0.259952460 0.313353040 0.212141970 0.496670920 0.398519270 0.231594660 0.576119310 0.364224720 0.264742710 0.541504330 0.169679790 0.270565610 0.372134800 0.357047130 0.307438240 0.376078730 0.264467530 0.248943690 0.378015250 0.246534150 0.118988630 0.460255380 0.191247700 0.129979280 0.436317240 0.303506200 0.167919390 0.414253260 0.217700670 0.183046170 0.582719470 0.121564060 0.113317560 0.582522960 0.312090690 0.385393120 0.557439400 0.284415810 0.368035920 0.596264320 0.435320310 0.482151820 0.421833470 0.426742530 0.460450940 0.454359280 0.276689050 0.352007360 0.371161150 0.458598730 0.422998290 0.386115590 0.537959560 0.322759970 0.474636140 0.573211050 0.370352720 0.488565020 0.628154640 0.500388240 0.566734960 0.335378000 0.476062010 0.576027940 0.428930520 0.632274650 0.641954300 0.545285150 0.671058170 0.622053470 0.460166380 0.606785460 0.627115140 0.293482940 0.541658490 0.573729650 0.553068220 0.530003550 0.543073970 0.452067430 0.527198630 0.631455730 0.464625770 0.585753670 0.828073650 0.443065680 0.588557950 0.783152700 0.545419650 0.554431620 0.753506160 0.457311850 0.637803310 0.753802210 0.279325420 0.682046500 0.803622610 0.488049060 0.638800440 0.419030110 0.324313880 0.666460040 0.403743820 0.475920920 0.520639000 0.290656310 0.383567190 0.554212170 0.365552970 0.271238620 0.520332900 0.417934130 0.552867510 0.540045250 0.299109920 0.557506110 0.599044580 0.435932360 0.647710550 0.619617190 0.358179150 0.645967040 0.622014740 0.271051500 0.269137090 0.606926510 0.222188480 0.354577130 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) 0.22372931 0.52530038 0.34003782 0.27572160 0.39513141 0.29121266 0.14550433 0.45405466 0.24129840 0.63735685 0.64096362 0.47244636 0.54609516 0.58621246 0.48287391 0.58652132 0.77761759 0.47246829 0.27770980 0.48835127 0.29829113 0.17705613 0.53377135 0.25904601 0.36914546 0.53752790 0.37408215 0.45578830 0.47044652 0.37156430 0.38335658 0.42028260 0.49902918 0.59941752 0.57763132 0.42597282 0.63418814 0.72716702 0.42775714 0.62727782 0.42395071 0.42108563 0.56247312 0.32249195 0.35074032 0.55726630 0.36849577 0.54567507 0.29026292 0.52137635 0.20041494 0.31760730 0.50872126 0.36925333 0.20155630 0.55972176 0.16482930 0.14169383 0.59485081 0.28599299 0.59404342 0.58508697 0.31619252 0.61670099 0.50185879 0.44873642 0.62981920 0.71632371 0.31721294 0.68167416 0.76863190 0.44340131 0.40320845 0.47424141 0.41668566 0.35438588 0.45824173 0.58408235 0.47114755 0.55504823 0.36754088 0.58198155 0.37190831 0.43939454 0.59263313 0.38729545 0.63248102 0.59741235 0.25995246 0.31335304 0.21214197 0.49667092 0.39851927 0.23159466 0.57611931 0.36422472 0.26474271 0.54150433 0.16967979 0.27056561 0.37213480 0.35704713 0.30743824 0.37607873 0.26446753 0.24894369 0.37801525 0.24653415 0.11898863 0.46025538 0.19124770 0.12997928 0.43631724 0.30350620 0.16791939 0.41425326 0.21770067 0.18304617 0.58271947 0.12156406 0.11331756 0.58252296 0.31209069 0.38539312 0.55743940 0.28441581 0.36803592 0.59626432 0.43532031 0.48215182 0.42183347 0.42674253 0.46045094 0.45435928 0.27668905 0.35200736 0.37116115 0.45859873 0.42299829 0.38611559 0.53795956 0.32275997 0.47463614 0.57321105 0.37035272 0.48856502 0.62815464 0.50038824 0.56673496 0.33537800 0.47606201 0.57602794 0.42893052 0.63227465 0.64195430 0.54528515 0.67105817 0.62205347 0.46016638 0.60678546 0.62711514 0.29348294 0.54165849 0.57372965 0.55306822 0.53000355 0.54307397 0.45206743 0.52719863 0.63145573 0.46462577 0.58575367 0.82807365 0.44306568 0.58855795 0.78315270 0.54541965 0.55443162 0.75350616 0.45731185 0.63780331 0.75380221 0.27932542 0.68204650 0.80362261 0.48804906 0.63880044 0.41903011 0.32431388 0.66646004 0.40374382 0.47592092 0.52063900 0.29065631 0.38356719 0.55421217 0.36555297 0.27123862 0.52033290 0.41793413 0.55286751 0.54004525 0.29910992 0.55750611 0.59904458 0.43593236 0.64771055 0.61961719 0.35817915 0.64596704 0.62201474 0.27105150 0.26913709 0.60692651 0.22218848 0.35457713 position of ions in cartesian coordinates (Angst): 6.71187930 10.50600760 5.10056730 8.27164800 7.90262820 4.36818990 4.36512990 9.08109320 3.61947600 19.12070550 12.81927240 7.08669540 16.38285480 11.72424920 7.24310865 17.59563960 15.55235180 7.08702435 8.33129400 9.76702540 4.47436695 5.31168390 10.67542700 3.88569015 11.07436380 10.75055800 5.61123225 13.67364900 9.40893040 5.57346450 11.50069740 8.40565200 7.48543770 17.98252560 11.55262640 6.38959230 19.02564420 14.54334040 6.41635710 18.81833460 8.47901420 6.31628445 16.87419360 6.44983900 5.26110480 16.71798900 7.36991540 8.18512605 8.70788760 10.42752700 3.00622410 9.52821900 10.17442520 5.53879995 6.04668900 11.19443520 2.47243950 4.25081490 11.89701620 4.28989485 17.82130260 11.70173940 4.74288780 18.50102970 10.03717580 6.73104630 18.89457600 14.32647420 4.75819410 20.45022480 15.37263800 6.65101965 12.09625350 9.48482820 6.25028490 10.63157640 9.16483460 8.76123525 14.13442650 11.10096460 5.51311320 17.45944650 7.43816620 6.59091810 17.77899390 7.74590900 9.48721530 17.92237050 5.19904920 4.70029560 6.36425910 9.93341840 5.97778905 6.94783980 11.52238620 5.46337080 7.94228130 10.83008660 2.54519685 8.11696830 7.44269600 5.35570695 9.22314720 7.52157460 3.96701295 7.46831070 7.56030500 3.69801225 3.56965890 9.20510760 2.86871550 3.89937840 8.72634480 4.55259300 5.03758170 8.28506520 3.26551005 5.49138510 11.65438940 1.82346090 3.39952680 11.65045920 4.68136035 11.56179360 11.14878800 4.26623715 11.04107760 11.92528640 6.52980465 14.46455460 8.43666940 6.40113795 13.81352820 9.08718560 4.15033575 10.56022080 7.42322300 6.87898095 12.68994870 7.72231180 8.06939340 9.68279910 9.49272280 8.59816575 11.11058160 9.77130040 9.42231960 15.01164720 11.33469920 5.03067000 14.28186030 11.52055880 6.43395780 18.96823950 12.83908600 8.17927725 20.13174510 12.44106940 6.90249570 18.20356380 12.54230280 4.40224410 16.24975470 11.47459300 8.29602330 15.90010650 10.86147940 6.78101145 15.81595890 12.62911460 6.96938655 17.57261010 16.56147300 6.64598520 17.65673850 15.66305400 8.18129475 16.63294860 15.07012320 6.85967775 19.13409930 15.07604420 4.18988130 20.46139500 16.07245220 7.32073590 19.16401320 8.38060220 4.86470820 19.99380120 8.07487640 7.13881380 15.61917000 5.81312620 5.75350785 16.62636510 7.31105940 4.06857930 15.60998700 8.35868260 8.29301265 16.20135750 5.98219840 8.36259165 17.97133740 8.71864720 9.71565825 18.58851570 7.16358300 9.68950560 18.66044220 5.42103000 4.03705635 18.20779530 4.44376960 5.31865695 -------------------------------------------------------------------------------------------------------- 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 563038. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8006. 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 2406 Maximum index for augmentation-charges 1425 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1454175E+04 (-0.4427556E+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 = 15600.95689400 -Hartree energ DENC = -21111.99146287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.91169247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00532440 eigenvalues EBANDS = -1105.54678328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1454.17496810 eV energy without entropy = 1454.18029250 energy(sigma->0) = 1454.17674290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218510E+04 (-0.1143297E+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 = 15600.95689400 -Hartree energ DENC = -21111.99146287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.91169247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06184985 eigenvalues EBANDS = -2324.12408685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.66483879 eV energy without entropy = 235.60298894 energy(sigma->0) = 235.64422217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5972089E+03 (-0.5937980E+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 = 15600.95689400 -Hartree energ DENC = -21111.99146287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.91169247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02223086 eigenvalues EBANDS = -2921.29336482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.54405817 eV energy without entropy = -361.56628903 energy(sigma->0) = -361.55146846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7097697E+02 (-0.7068992E+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 = 15600.95689400 -Hartree energ DENC = -21111.99146287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.91169247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03530227 eigenvalues EBANDS = -2992.28340935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.52103129 eV energy without entropy = -432.55633356 energy(sigma->0) = -432.53279871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1582092E+01 (-0.1579229E+01) number of electron 183.9999904 magnetization augmentation part 8.2771652 magnetization Broyden mixing: rms(total) = 0.42762E+01 rms(broyden)= 0.42738E+01 rms(prec ) = 0.44356E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21111.99146287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.91169247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03575417 eigenvalues EBANDS = -2993.86595346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.10312350 eV energy without entropy = -434.13887767 energy(sigma->0) = -434.11504156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583997E+02 (-0.1478947E+02) number of electron 183.9999930 magnetization augmentation part 6.3805647 magnetization Broyden mixing: rms(total) = 0.20882E+01 rms(broyden)= 0.20875E+01 rms(prec ) = 0.21263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 1.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21540.01485912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.09249857 PAW double counting = 10169.09151886 -10023.61007131 entropy T*S EENTRO = 0.03860694 eigenvalues EBANDS = -2540.05944609 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.26315255 eV energy without entropy = -388.30175949 energy(sigma->0) = -388.27602153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3461924E+01 (-0.1304202E+01) number of electron 183.9999934 magnetization augmentation part 6.0946027 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 1.2915 1.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21683.28714087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.23634759 PAW double counting = 15137.02945208 -14992.27683058 entropy T*S EENTRO = 0.02307243 eigenvalues EBANDS = -2400.72472864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.80122838 eV energy without entropy = -384.82430082 energy(sigma->0) = -384.80891919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1462700E+01 (-0.1939402E+00) number of electron 183.9999933 magnetization augmentation part 6.1869543 magnetization Broyden mixing: rms(total) = 0.43269E+00 rms(broyden)= 0.43261E+00 rms(prec ) = 0.45272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 2.2441 1.0707 1.0707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21758.33635826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.22352309 PAW double counting = 17416.34487819 -17271.81503245 entropy T*S EENTRO = 0.05462167 eigenvalues EBANDS = -2328.00876068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33852884 eV energy without entropy = -383.39315052 energy(sigma->0) = -383.35673607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5170783E+00 (-0.1558940E+00) number of electron 183.9999933 magnetization augmentation part 6.1645061 magnetization Broyden mixing: rms(total) = 0.11572E+00 rms(broyden)= 0.11555E+00 rms(prec ) = 0.13562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 2.3346 1.0700 1.0700 0.7960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21840.72459823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20021066 PAW double counting = 19062.32000485 -18918.08562340 entropy T*S EENTRO = 0.02664762 eigenvalues EBANDS = -2248.75669165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82145054 eV energy without entropy = -382.84809816 energy(sigma->0) = -382.83033308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7446003E-01 (-0.1661034E-01) number of electron 183.9999933 magnetization augmentation part 6.1523343 magnetization Broyden mixing: rms(total) = 0.93096E-01 rms(broyden)= 0.93031E-01 rms(prec ) = 0.10923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 2.2927 1.1712 0.8710 0.8410 0.8410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21862.11362834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85751635 PAW double counting = 19207.73708736 -19063.49571155 entropy T*S EENTRO = 0.03037868 eigenvalues EBANDS = -2227.96123261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74699051 eV energy without entropy = -382.77736919 energy(sigma->0) = -382.75711674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2193543E-01 (-0.1591952E-01) number of electron 183.9999933 magnetization augmentation part 6.1480588 magnetization Broyden mixing: rms(total) = 0.89039E-01 rms(broyden)= 0.88872E-01 rms(prec ) = 0.10555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 2.2279 1.4135 1.0948 1.0948 0.8813 0.3707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21871.95773976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99320953 PAW double counting = 19185.44526136 -19041.16042817 entropy T*S EENTRO = 0.03983625 eigenvalues EBANDS = -2218.28379388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72505507 eV energy without entropy = -382.76489132 energy(sigma->0) = -382.73833382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3455628E-01 (-0.1286041E-01) number of electron 183.9999933 magnetization augmentation part 6.1504017 magnetization Broyden mixing: rms(total) = 0.51764E-01 rms(broyden)= 0.51550E-01 rms(prec ) = 0.65382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 2.0889 2.0889 1.0662 1.0662 0.9034 0.9034 0.3178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21885.97801442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20742096 PAW double counting = 19171.40823101 -19027.07298344 entropy T*S EENTRO = 0.04697198 eigenvalues EBANDS = -2204.50072449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69049879 eV energy without entropy = -382.73747077 energy(sigma->0) = -382.70615612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1551452E-01 (-0.1788124E-02) number of electron 183.9999933 magnetization augmentation part 6.1466947 magnetization Broyden mixing: rms(total) = 0.46394E-01 rms(broyden)= 0.46343E-01 rms(prec ) = 0.57275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 2.2587 2.2587 0.9854 0.9854 1.0859 1.0859 0.7424 0.3109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21901.49374036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48192855 PAW double counting = 19168.57729884 -19024.21140332 entropy T*S EENTRO = 0.04878248 eigenvalues EBANDS = -2189.27645006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67498427 eV energy without entropy = -382.72376675 energy(sigma->0) = -382.69124510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1713214E-02 (-0.3312606E-02) number of electron 183.9999933 magnetization augmentation part 6.1455499 magnetization Broyden mixing: rms(total) = 0.45120E-01 rms(broyden)= 0.44993E-01 rms(prec ) = 0.56058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 2.5719 2.5719 0.9597 0.9597 1.1492 1.1492 0.9594 0.4718 0.3143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21911.70037671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62338816 PAW double counting = 19154.43406732 -19010.05039033 entropy T*S EENTRO = 0.05192904 eigenvalues EBANDS = -2179.23048813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67327106 eV energy without entropy = -382.72520009 energy(sigma->0) = -382.69058074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4113002E-02 (-0.2336899E-02) number of electron 183.9999933 magnetization augmentation part 6.1434395 magnetization Broyden mixing: rms(total) = 0.36171E-01 rms(broyden)= 0.36003E-01 rms(prec ) = 0.42813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 2.6809 2.6809 0.9727 0.9727 1.1382 1.1382 0.9475 0.6544 0.3074 0.3074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21924.25330161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79859699 PAW double counting = 19146.21283461 -19001.80777694 entropy T*S EENTRO = 0.04971882 eigenvalues EBANDS = -2166.86782954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.66915805 eV energy without entropy = -382.71887688 energy(sigma->0) = -382.68573100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9764452E-03 (-0.6320498E-03) number of electron 183.9999933 magnetization augmentation part 6.1433828 magnetization Broyden mixing: rms(total) = 0.27189E-01 rms(broyden)= 0.27164E-01 rms(prec ) = 0.33042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 3.0343 2.5827 1.2030 1.2030 0.9790 0.9790 0.9537 0.9537 0.4337 0.4337 0.3156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21929.31268828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85962944 PAW double counting = 19141.54444444 -18997.13208480 entropy T*S EENTRO = 0.05053650 eigenvalues EBANDS = -2161.87857139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67013450 eV energy without entropy = -382.72067100 energy(sigma->0) = -382.68698000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7833507E-02 (-0.1045875E-02) number of electron 183.9999933 magnetization augmentation part 6.1430631 magnetization Broyden mixing: rms(total) = 0.17184E-01 rms(broyden)= 0.17085E-01 rms(prec ) = 0.21462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2431 3.7204 2.5145 1.4395 1.0142 1.0142 1.1817 1.1817 0.8726 0.8726 0.3161 0.3948 0.3948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21937.91583719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93625089 PAW double counting = 19129.52053342 -18985.10154718 entropy T*S EENTRO = 0.05063513 eigenvalues EBANDS = -2153.36660268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67796801 eV energy without entropy = -382.72860314 energy(sigma->0) = -382.69484639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7146369E-02 (-0.2833835E-03) number of electron 183.9999934 magnetization augmentation part 6.1422490 magnetization Broyden mixing: rms(total) = 0.10743E-01 rms(broyden)= 0.10731E-01 rms(prec ) = 0.13455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 3.8229 2.4685 1.3679 1.3679 1.0386 1.0386 1.1477 0.9325 0.8818 0.8818 0.3162 0.3960 0.3960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21945.23951836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.99305990 PAW double counting = 19116.69323824 -18972.26839637 entropy T*S EENTRO = 0.04999268 eigenvalues EBANDS = -2146.11209007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68511438 eV energy without entropy = -382.73510706 energy(sigma->0) = -382.70177860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7051435E-02 (-0.1592890E-03) number of electron 183.9999933 magnetization augmentation part 6.1425819 magnetization Broyden mixing: rms(total) = 0.58390E-02 rms(broyden)= 0.58247E-02 rms(prec ) = 0.83858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 4.4610 2.4284 2.1626 1.1893 1.1893 0.9369 0.9369 1.0615 1.0615 0.9966 0.7856 0.3162 0.3978 0.3978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21948.06129744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00533765 PAW double counting = 19118.56521213 -18974.14057980 entropy T*S EENTRO = 0.05036492 eigenvalues EBANDS = -2143.30980287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69216581 eV energy without entropy = -382.74253073 energy(sigma->0) = -382.70895412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8650942E-02 (-0.6151064E-04) number of electron 183.9999933 magnetization augmentation part 6.1423112 magnetization Broyden mixing: rms(total) = 0.35720E-02 rms(broyden)= 0.35709E-02 rms(prec ) = 0.50999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 5.8154 2.6724 2.4130 1.2735 1.2735 1.1939 1.0106 1.0106 0.9432 0.9432 0.8761 0.8761 0.3162 0.3980 0.3980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21952.40518280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.01978759 PAW double counting = 19117.82467383 -18973.39886782 entropy T*S EENTRO = 0.05032280 eigenvalues EBANDS = -2138.99014997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70081675 eV energy without entropy = -382.75113956 energy(sigma->0) = -382.71759102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6504554E-02 (-0.5729109E-04) number of electron 183.9999933 magnetization augmentation part 6.1421457 magnetization Broyden mixing: rms(total) = 0.28277E-02 rms(broyden)= 0.28257E-02 rms(prec ) = 0.35900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 6.5599 2.8820 2.3670 1.5060 1.5060 1.2880 0.9587 0.9587 1.0614 1.0614 0.8841 0.8841 0.8071 0.3162 0.3979 0.3979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21955.14825368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.02490919 PAW double counting = 19117.40350241 -18972.97637060 entropy T*S EENTRO = 0.05042163 eigenvalues EBANDS = -2136.26012986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70732131 eV energy without entropy = -382.75774294 energy(sigma->0) = -382.72412852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4967419E-02 (-0.4498473E-04) number of electron 183.9999933 magnetization augmentation part 6.1422894 magnetization Broyden mixing: rms(total) = 0.57306E-02 rms(broyden)= 0.57202E-02 rms(prec ) = 0.64731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 6.6683 2.9555 2.4860 1.7155 1.7155 1.0059 1.0059 1.0867 1.0867 1.0838 0.8919 0.8919 0.7815 0.7815 0.3162 0.3981 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21955.97316688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.01801251 PAW double counting = 19118.49814232 -18974.07081204 entropy T*S EENTRO = 0.05054288 eigenvalues EBANDS = -2135.43360712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71228873 eV energy without entropy = -382.76283160 energy(sigma->0) = -382.72913635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2468324E-02 (-0.1616538E-04) number of electron 183.9999933 magnetization augmentation part 6.1419820 magnetization Broyden mixing: rms(total) = 0.24185E-02 rms(broyden)= 0.24141E-02 rms(prec ) = 0.27672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5922 7.5905 3.7845 2.4007 2.4007 1.3085 1.3085 1.1638 1.1638 0.9326 0.9326 1.0046 1.0046 0.9110 0.8207 0.8207 0.3162 0.3981 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.30654283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.01674818 PAW double counting = 19121.61028349 -18977.18358200 entropy T*S EENTRO = 0.05038391 eigenvalues EBANDS = -2135.10064740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71475705 eV energy without entropy = -382.76514096 energy(sigma->0) = -382.73155169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2098832E-02 (-0.1780532E-04) number of electron 183.9999933 magnetization augmentation part 6.1419201 magnetization Broyden mixing: rms(total) = 0.25425E-02 rms(broyden)= 0.25284E-02 rms(prec ) = 0.28176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5710 7.6498 4.0052 2.4096 2.4096 1.3814 1.3814 1.1300 1.1300 1.0452 1.0452 0.9321 0.9321 0.9188 0.7879 0.7879 0.7898 0.3162 0.3981 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.54396402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.01035191 PAW double counting = 19122.41561743 -18977.98849981 entropy T*S EENTRO = 0.05028683 eigenvalues EBANDS = -2134.85924783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71685588 eV energy without entropy = -382.76714271 energy(sigma->0) = -382.73361816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4211262E-03 (-0.2539409E-05) number of electron 183.9999933 magnetization augmentation part 6.1419566 magnetization Broyden mixing: rms(total) = 0.13704E-02 rms(broyden)= 0.13698E-02 rms(prec ) = 0.15315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5892 7.7051 4.1629 2.3567 2.3567 1.6630 1.6630 1.0849 1.0849 1.1990 1.1990 0.9539 0.9539 0.8707 0.8707 0.8591 0.8591 0.8289 0.3162 0.3981 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.57142063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00974176 PAW double counting = 19122.62516388 -18978.19799713 entropy T*S EENTRO = 0.05035112 eigenvalues EBANDS = -2134.83171561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71727701 eV energy without entropy = -382.76762813 energy(sigma->0) = -382.73406072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5194362E-03 (-0.2214544E-05) number of electron 183.9999933 magnetization augmentation part 6.1420113 magnetization Broyden mixing: rms(total) = 0.43841E-03 rms(broyden)= 0.43484E-03 rms(prec ) = 0.54995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6415 8.1469 4.8527 2.5763 2.5763 1.6965 1.6965 1.0785 1.0785 0.9671 0.9671 1.1756 1.1756 1.1246 0.8623 0.8623 0.8579 0.8579 0.8057 0.3162 0.3981 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.60136238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00857896 PAW double counting = 19122.32363513 -18977.89641681 entropy T*S EENTRO = 0.05036659 eigenvalues EBANDS = -2134.80119753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71779644 eV energy without entropy = -382.76816303 energy(sigma->0) = -382.73458531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3670897E-03 (-0.1315972E-05) number of electron 183.9999933 magnetization augmentation part 6.1420056 magnetization Broyden mixing: rms(total) = 0.37606E-03 rms(broyden)= 0.37525E-03 rms(prec ) = 0.43399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6438 8.1812 5.0003 2.5808 2.5808 1.9534 1.9534 1.1328 1.1328 0.9721 0.9721 1.0432 1.0432 1.0699 0.9994 0.9994 0.8644 0.8644 0.9275 0.7795 0.3981 0.3981 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.62766849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00823825 PAW double counting = 19122.69951660 -18978.27236809 entropy T*S EENTRO = 0.05036160 eigenvalues EBANDS = -2134.77484300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71816353 eV energy without entropy = -382.76852513 energy(sigma->0) = -382.73495073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1346721E-03 (-0.3712079E-06) number of electron 183.9999933 magnetization augmentation part 6.1419800 magnetization Broyden mixing: rms(total) = 0.24025E-03 rms(broyden)= 0.24009E-03 rms(prec ) = 0.28240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6896 8.3415 5.6306 2.9206 2.6232 1.9560 1.9560 1.1225 1.1225 1.2394 1.2394 0.9570 0.9570 1.1666 1.1666 1.1137 0.8512 0.8512 0.8527 0.8527 0.8277 0.3981 0.3981 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.65301796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00857230 PAW double counting = 19122.66741162 -18978.24036855 entropy T*S EENTRO = 0.05036480 eigenvalues EBANDS = -2134.74986002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71829821 eV energy without entropy = -382.76866301 energy(sigma->0) = -382.73508647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9808577E-04 (-0.3711624E-06) number of electron 183.9999933 magnetization augmentation part 6.1419704 magnetization Broyden mixing: rms(total) = 0.15983E-03 rms(broyden)= 0.15964E-03 rms(prec ) = 0.18359E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6883 8.4889 5.7168 3.1367 2.5505 1.9419 1.9419 1.6097 1.1562 1.1562 1.2259 1.2259 0.9588 0.9588 1.0615 1.0615 0.8899 0.8899 0.8695 0.8695 0.8981 0.7979 0.3981 0.3981 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.66156334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00842488 PAW double counting = 19122.49980039 -18978.07278818 entropy T*S EENTRO = 0.05036531 eigenvalues EBANDS = -2134.74123495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71839629 eV energy without entropy = -382.76876160 energy(sigma->0) = -382.73518473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2827690E-04 (-0.1414834E-06) number of electron 183.9999933 magnetization augmentation part 6.1419810 magnetization Broyden mixing: rms(total) = 0.26638E-03 rms(broyden)= 0.26594E-03 rms(prec ) = 0.29876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7170 8.5134 5.9485 3.2528 2.8155 2.0613 2.0613 1.6398 1.2502 1.2502 1.3012 1.3012 1.0936 1.0936 0.9620 0.9620 0.9655 0.9655 0.8591 0.8591 0.9238 0.9238 0.8088 0.3981 0.3981 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.67352803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00841204 PAW double counting = 19122.30475518 -18977.87770141 entropy T*S EENTRO = 0.05036913 eigenvalues EBANDS = -2134.72933108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71842457 eV energy without entropy = -382.76879370 energy(sigma->0) = -382.73521428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3253550E-04 (-0.1181235E-06) number of electron 183.9999933 magnetization augmentation part 6.1419765 magnetization Broyden mixing: rms(total) = 0.15272E-03 rms(broyden)= 0.15261E-03 rms(prec ) = 0.16950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7350 8.6099 6.3393 3.8099 2.6622 2.4912 1.6665 1.6665 1.4475 1.3453 1.3453 1.1485 1.1485 0.9605 0.9605 0.3162 0.3981 0.3981 1.0302 1.0302 1.0299 1.0299 0.8649 0.8649 0.8776 0.8776 0.7898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.68230208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00844952 PAW double counting = 19122.11913509 -18977.69209355 entropy T*S EENTRO = 0.05036525 eigenvalues EBANDS = -2134.72061094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71845710 eV energy without entropy = -382.76882235 energy(sigma->0) = -382.73524552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9294912E-05 (-0.4927551E-07) number of electron 183.9999933 magnetization augmentation part 6.1419765 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15600.95689400 -Hartree energ DENC = -21956.68541506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00846397 PAW double counting = 19122.11801593 -18977.69096955 entropy T*S EENTRO = 0.05036488 eigenvalues EBANDS = -2134.71752617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71846640 eV energy without entropy = -382.76883128 energy(sigma->0) = -382.73525469 -------------------------------------------------------------------------------------------------------- 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 -57.5373 2 -57.3781 3 -57.9358 4 -57.6173 5 -57.5204 6 -58.0452 7 -93.0083 8 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-23.9968 2.00000 7 -23.7971 2.00000 8 -23.4643 2.00000 9 -20.6026 2.00000 10 -20.5110 2.00000 11 -20.3232 2.00000 12 -20.3206 2.00000 13 -19.5777 2.00000 14 -19.5580 2.00000 15 -17.4245 2.00000 16 -17.1896 2.00000 17 -16.9911 2.00000 18 -16.6568 2.00000 19 -16.5664 2.00000 20 -16.2299 2.00000 21 -13.7887 2.00000 22 -13.5543 2.00000 23 -13.4382 2.00000 24 -13.1871 2.00000 25 -12.8286 2.00000 26 -12.7678 2.00000 27 -12.6038 2.00000 28 -12.4766 2.00000 29 -12.3255 2.00000 30 -12.0857 2.00000 31 -11.7756 2.00000 32 -11.5503 2.00000 33 -11.4382 2.00000 34 -11.3150 2.00000 35 -11.3051 2.00000 36 -10.8876 2.00000 37 -10.6233 2.00000 38 -10.5350 2.00000 39 -10.3239 2.00000 40 -10.1761 2.00000 41 -10.1452 2.00000 42 -9.9001 2.00000 43 -9.8856 2.00000 44 -9.7579 2.00000 45 -9.7490 2.00000 46 -9.7175 2.00000 47 -9.6182 2.00000 48 -9.5360 2.00000 49 -9.4898 2.00000 50 -9.4168 2.00000 51 -9.3653 2.00000 52 -9.2689 2.00000 53 -9.1432 2.00000 54 -9.0554 2.00000 55 -9.0417 2.00000 56 -8.8944 2.00000 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-.195E+01 0.540E+01 -.432E+01 0.106E-04 -.267E-04 0.488E-04 ----------------------------------------------------------------------------------------------- 0.331E+02 -.539E+02 -.327E+02 -.711E-13 0.227E-12 -.448E-12 -.331E+02 0.538E+02 0.327E+02 -.156E-02 0.715E-03 -.906E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71188 10.50601 5.10057 0.003593 -0.004336 -0.004685 8.27165 7.90263 4.36819 0.000266 -0.000725 0.003764 4.36513 9.08109 3.61948 0.002317 0.000328 -0.001323 19.12071 12.81927 7.08670 0.458928 0.213675 0.044568 16.38285 11.72425 7.24311 -0.675322 -0.353459 -0.026967 17.59564 15.55235 7.08702 0.010609 -0.027392 -0.000224 8.33129 9.76703 4.47437 -0.008665 0.005038 -0.004716 5.31168 10.67543 3.88569 0.009201 -0.002604 0.007543 11.07436 10.75056 5.61123 -0.095401 0.100060 -0.031857 13.67365 9.40893 5.57346 0.320608 0.702046 -0.063773 11.50070 8.40565 7.48544 -0.094354 -0.149565 0.094953 17.98253 11.55263 6.38959 0.262586 0.111334 0.097312 19.02564 14.54334 6.41636 0.036668 0.117480 -0.059547 18.81833 8.47901 6.31628 0.043453 -0.070223 -0.002873 16.87419 6.44984 5.26110 -0.033563 0.066622 0.004634 16.71799 7.36992 8.18513 0.092463 -0.023725 0.114864 8.70789 10.42753 3.00622 -0.006646 -0.012076 -0.009033 9.52822 10.17443 5.53880 -0.075091 0.007495 0.004492 6.04669 11.19444 2.47244 -0.000350 0.010194 0.000539 4.25081 11.89702 4.28989 -0.005472 0.002093 0.003469 17.82130 11.70174 4.74289 -0.007426 0.088727 0.209436 18.50103 10.03718 6.73105 0.178139 -0.106448 -0.009478 18.89458 14.32647 4.75819 0.014795 -0.004120 0.006868 20.45022 15.37264 6.65102 0.037564 0.048512 -0.014152 12.09625 9.48483 6.25028 -0.293873 -0.134925 -0.073172 10.63158 9.16483 8.76124 -0.041671 0.025326 0.067345 14.13443 11.10096 5.51311 0.344526 -0.130242 0.201085 17.45945 7.43817 6.59092 -0.023465 -0.017831 -0.057765 17.77899 7.74591 9.48722 0.037437 -0.005361 0.003748 17.92237 5.19905 4.70030 0.006170 -0.017603 -0.009960 6.36426 9.93342 5.97779 -0.001731 0.001897 -0.001431 6.94784 11.52239 5.46337 -0.000005 0.001972 -0.003731 7.94228 10.83009 2.54520 -0.001633 0.000345 -0.003172 8.11697 7.44270 5.35571 -0.002814 -0.003781 0.004428 9.22315 7.52157 3.96701 -0.000878 -0.001569 -0.000190 7.46831 7.56030 3.69801 0.000785 0.004523 -0.000084 3.56966 9.20511 2.86872 -0.000880 0.000795 -0.001121 3.89938 8.72634 4.55259 -0.000832 0.004927 -0.003775 5.03758 8.28507 3.26551 -0.004207 -0.003091 -0.001143 5.49139 11.65439 1.82346 -0.006303 0.005160 -0.001878 3.39953 11.65046 4.68136 -0.004773 -0.010536 0.005746 11.56179 11.14879 4.26624 -0.056290 -0.031351 -0.042336 11.04108 11.92529 6.52980 0.016443 0.000403 0.013159 14.46455 8.43667 6.40114 -0.030474 0.141502 -0.126368 13.81353 9.08719 4.15034 -0.147671 -0.476882 -0.467335 10.56022 7.42322 6.87898 -0.030553 -0.053374 0.019655 12.68995 7.72231 8.06939 -0.004091 0.001772 -0.006805 9.68280 9.49272 8.59817 -0.018611 -0.001947 -0.002357 11.11058 9.77130 9.42232 0.005695 0.009394 0.018164 15.01165 11.33470 5.03067 -0.327870 -0.154408 -0.422472 14.28186 11.52056 6.43396 -0.547922 0.020819 -0.043899 18.96824 12.83909 8.17928 0.045328 -0.021782 -0.035470 20.13175 12.44107 6.90250 0.425599 0.111958 0.036776 18.20356 12.54230 4.40224 -0.104920 -0.066325 0.019318 16.24975 11.47459 8.29602 0.506293 0.359808 0.427531 15.90011 10.86148 6.78101 -0.384340 -0.140741 -0.108672 15.81596 12.62911 6.96939 0.124739 -0.070929 0.161532 17.57261 16.56147 6.64599 0.013229 -0.022147 0.001328 17.65674 15.66305 8.18129 0.002975 0.001492 -0.003770 16.63295 15.07012 6.85968 0.001262 0.003694 0.000785 19.13410 15.07604 4.18988 -0.008164 -0.015450 0.001528 20.46139 16.07245 7.32074 0.001975 0.023628 0.006720 19.16401 8.38060 4.86471 -0.001221 0.000525 0.003750 19.99380 8.07488 7.13881 0.015219 -0.001196 0.003514 15.61917 5.81313 5.75351 0.009918 -0.005814 0.002060 16.62637 7.31106 4.06858 0.005836 -0.014106 0.022262 15.60999 8.35868 8.29301 0.009569 0.016779 0.057911 16.20136 5.98220 8.36259 -0.001928 -0.006087 -0.010227 17.97134 8.71865 9.71566 -0.004593 -0.040882 -0.005918 18.58852 7.16358 9.68951 -0.010268 0.021032 0.004298 18.66044 5.42103 4.03706 0.012374 -0.001077 -0.016242 18.20780 4.44377 5.31866 0.007714 -0.027247 0.002844 ----------------------------------------------------------------------------------- total drift: -0.012138 -0.033195 -0.021349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.7184663994 eV energy without entropy= -382.7688312842 energy(sigma->0) = -382.73525469 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.675 1.513 0.014 2.201 5 0.678 1.534 0.018 2.230 6 0.671 1.503 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.679 0.961 0.267 1.906 10 0.685 0.997 0.239 1.920 11 0.680 0.988 0.240 1.908 12 0.668 0.989 0.356 2.013 13 0.672 0.961 0.319 1.952 14 0.674 0.967 0.275 1.916 15 0.679 0.980 0.236 1.895 16 0.680 0.981 0.237 1.899 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.943 0.010 4.197 22 1.234 2.983 0.005 4.221 23 1.241 2.952 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.210 0.006 3.191 26 0.963 2.238 0.014 3.215 27 0.983 2.199 0.016 3.198 28 0.975 2.196 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.155 0.001 0.000 0.155 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 0.159 0.004 0.000 0.163 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.163 54 0.147 0.006 0.000 0.153 55 0.162 0.002 0.000 0.165 56 0.164 0.003 0.000 0.167 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.153 68 0.152 0.001 0.000 0.153 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 0.166 -------------------------------------------------- tot 33.15 55.86 3.06 92.07 total amount of memory used by VASP MPI-rank0 563038. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8006. 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): 714.467 User time (sec): 639.091 System time (sec): 75.376 Elapsed time (sec): 715.789 Maximum memory used (kb): 1306984. Average memory used (kb): N/A Minor page faults: 369008 Major page faults: 0 Voluntary context switches: 12728