vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 13:46:14 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 0.342- 31 1.10 32 1.11 8 1.83 7 1.86 2 0.277 0.394 0.295- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.147 0.454 0.244- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.650 0.651 0.472- 53 1.09 52 1.10 13 1.85 12 1.94 5 0.562 0.582 0.520- 55 0.94 56 0.94 57 0.96 12 1.87 6 0.587 0.775 0.469- 60 1.09 58 1.09 59 1.10 13 1.84 7 0.276 0.487 0.301- 17 1.65 18 1.66 2 1.86 1 1.86 8 0.178 0.534 0.262- 20 1.67 19 1.68 1 1.83 3 1.87 9 0.364 0.536 0.377- 43 1.42 42 1.47 18 1.66 25 1.77 10 0.447 0.472 0.344- 44 1.39 45 1.41 27 1.77 25 1.80 11 0.382 0.416 0.501- 46 1.48 47 1.49 26 1.72 25 1.77 12 0.610 0.578 0.440- 21 1.64 22 1.65 5 1.87 4 1.94 13 0.637 0.733 0.422- 24 1.60 23 1.65 6 1.84 4 1.85 14 0.629 0.421 0.419- 64 1.46 63 1.50 22 1.63 28 1.75 15 0.562 0.325 0.351- 65 1.50 66 1.51 28 1.70 30 1.73 16 0.557 0.369 0.546- 67 1.47 68 1.51 29 1.71 28 1.79 17 0.291 0.518 0.203- 33 0.98 7 1.65 18 0.311 0.511 0.381- 9 1.66 7 1.66 19 0.203 0.561 0.168- 40 0.96 8 1.68 20 0.142 0.594 0.290- 41 0.96 8 1.67 21 0.589 0.590 0.341- 54 0.96 12 1.64 22 0.628 0.500 0.443- 14 1.63 12 1.65 23 0.632 0.717 0.315- 61 0.97 13 1.65 24 0.680 0.779 0.435- 62 0.99 13 1.60 25 0.396 0.465 0.407- 11 1.77 9 1.77 10 1.80 26 0.355 0.459 0.586- 49 1.01 48 1.02 11 1.72 27 0.446 0.559 0.321- 51 0.47 50 1.04 10 1.77 28 0.580 0.374 0.436- 15 1.70 14 1.75 16 1.79 29 0.593 0.386 0.631- 69 1.00 70 1.01 16 1.71 30 0.595 0.261 0.310- 71 1.03 72 1.03 15 1.73 31 0.213 0.496 0.401- 1 1.10 32 0.233 0.575 0.366- 1 1.11 33 0.267 0.541 0.172- 17 0.98 34 0.272 0.371 0.360- 2 1.10 35 0.309 0.376 0.268- 2 1.10 36 0.251 0.377 0.250- 2 1.10 37 0.120 0.460 0.193- 3 1.10 38 0.132 0.437 0.306- 3 1.10 39 0.170 0.414 0.221- 3 1.10 40 0.184 0.583 0.124- 19 0.96 41 0.114 0.581 0.316- 20 0.96 42 0.369 0.554 0.282- 9 1.47 43 0.371 0.591 0.436- 9 1.42 44 0.481 0.447 0.399- 10 1.39 45 0.449 0.430 0.269- 10 1.41 46 0.351 0.364 0.470- 11 1.48 47 0.424 0.387 0.537- 11 1.49 48 0.323 0.474 0.577- 26 1.02 49 0.373 0.487 0.630- 26 1.01 50 0.478 0.576 0.319- 27 1.04 51 0.437 0.573 0.339- 27 0.47 52 0.645 0.648 0.544- 4 1.10 53 0.685 0.636 0.462- 4 1.09 54 0.599 0.625 0.302- 21 0.96 55 0.568 0.595 0.578- 5 0.94 56 0.556 0.535 0.524- 5 0.94 57 0.538 0.608 0.498- 5 0.96 58 0.586 0.825 0.439- 6 1.09 59 0.588 0.782 0.542- 6 1.10 60 0.556 0.751 0.453- 6 1.09 61 0.636 0.755 0.275- 23 0.97 62 0.682 0.810 0.486- 24 0.99 63 0.637 0.417 0.321- 14 1.50 64 0.667 0.397 0.472- 14 1.46 65 0.520 0.292 0.382- 15 1.50 66 0.552 0.367 0.269- 15 1.51 67 0.520 0.417 0.557- 16 1.47 68 0.539 0.299 0.554- 16 1.51 69 0.598 0.434 0.647- 29 1.00 70 0.620 0.358 0.645- 29 1.01 71 0.620 0.271 0.265- 30 1.03 72 0.604 0.221 0.350- 30 1.03 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.223635480 0.524862760 0.341927690 0.277236500 0.394362440 0.294533860 0.147016080 0.453875560 0.243537870 0.649998980 0.651091550 0.471583360 0.562143950 0.581544690 0.519578220 0.587380180 0.775157800 0.469206890 0.276462300 0.487149240 0.300699590 0.177908310 0.534080140 0.261771640 0.363974170 0.536025610 0.377008010 0.447060920 0.471936200 0.343762070 0.381843970 0.416243070 0.501167180 0.610250590 0.578330210 0.440196730 0.636733440 0.733428370 0.422428640 0.629030920 0.420742070 0.419470270 0.561556620 0.324826930 0.350870320 0.557159950 0.369212820 0.545633390 0.290930450 0.518492170 0.202841710 0.311309420 0.511116660 0.380758010 0.202866630 0.560965170 0.168029420 0.142225760 0.594457410 0.289575820 0.588521630 0.590308530 0.340917590 0.627949960 0.500315960 0.443026730 0.631637480 0.716940690 0.315029200 0.679976710 0.778853310 0.435326040 0.396195060 0.465136030 0.406928190 0.355491540 0.459043500 0.585772850 0.445955500 0.558567040 0.321245150 0.580249380 0.373999970 0.435796000 0.593138970 0.386397410 0.630876130 0.594975470 0.260994490 0.310418640 0.213300090 0.496344160 0.401359770 0.233467440 0.575151120 0.365644810 0.266621900 0.541226560 0.171637620 0.272154710 0.371490160 0.360311530 0.309132140 0.375916750 0.268100030 0.250891780 0.376870690 0.249697130 0.120480220 0.459739140 0.193455640 0.131685990 0.436597000 0.306302960 0.169584510 0.413914350 0.220554250 0.184491850 0.583019970 0.124380640 0.114498780 0.580972450 0.316425730 0.368576990 0.553554560 0.282203910 0.370615910 0.590830710 0.435632060 0.480717820 0.447344390 0.398691820 0.448658750 0.429772390 0.268864310 0.351028150 0.363750250 0.469607070 0.424028480 0.387316470 0.537164700 0.323370370 0.473786020 0.576542060 0.372991950 0.487005680 0.629862880 0.478321110 0.576451370 0.319050990 0.437070430 0.573178150 0.338676680 0.644992190 0.648437420 0.544434500 0.684730090 0.635852550 0.462445500 0.599448760 0.624559830 0.302124540 0.568134760 0.595233060 0.578431630 0.555757170 0.535492750 0.524049980 0.537685900 0.608197000 0.498463640 0.585984160 0.824883790 0.439124710 0.587792930 0.782323470 0.541611750 0.555870460 0.750786800 0.453022090 0.635543640 0.754780730 0.275078070 0.681933370 0.810367990 0.485787070 0.637412930 0.416951550 0.320899130 0.666715570 0.396997530 0.472051170 0.519578370 0.291635820 0.381880700 0.552176410 0.366519450 0.268873320 0.520468570 0.417277040 0.556515040 0.539214370 0.298984590 0.554114170 0.597553990 0.434195040 0.647223290 0.620166260 0.358426440 0.644519190 0.619691190 0.271326870 0.265249270 0.604321060 0.221383130 0.349825470 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) 0.22363548 0.52486276 0.34192769 0.27723650 0.39436244 0.29453386 0.14701608 0.45387556 0.24353787 0.64999898 0.65109155 0.47158336 0.56214395 0.58154469 0.51957822 0.58738018 0.77515780 0.46920689 0.27646230 0.48714924 0.30069959 0.17790831 0.53408014 0.26177164 0.36397417 0.53602561 0.37700801 0.44706092 0.47193620 0.34376207 0.38184397 0.41624307 0.50116718 0.61025059 0.57833021 0.44019673 0.63673344 0.73342837 0.42242864 0.62903092 0.42074207 0.41947027 0.56155662 0.32482693 0.35087032 0.55715995 0.36921282 0.54563339 0.29093045 0.51849217 0.20284171 0.31130942 0.51111666 0.38075801 0.20286663 0.56096517 0.16802942 0.14222576 0.59445741 0.28957582 0.58852163 0.59030853 0.34091759 0.62794996 0.50031596 0.44302673 0.63163748 0.71694069 0.31502920 0.67997671 0.77885331 0.43532604 0.39619506 0.46513603 0.40692819 0.35549154 0.45904350 0.58577285 0.44595550 0.55856704 0.32124515 0.58024938 0.37399997 0.43579600 0.59313897 0.38639741 0.63087613 0.59497547 0.26099449 0.31041864 0.21330009 0.49634416 0.40135977 0.23346744 0.57515112 0.36564481 0.26662190 0.54122656 0.17163762 0.27215471 0.37149016 0.36031153 0.30913214 0.37591675 0.26810003 0.25089178 0.37687069 0.24969713 0.12048022 0.45973914 0.19345564 0.13168599 0.43659700 0.30630296 0.16958451 0.41391435 0.22055425 0.18449185 0.58301997 0.12438064 0.11449878 0.58097245 0.31642573 0.36857699 0.55355456 0.28220391 0.37061591 0.59083071 0.43563206 0.48071782 0.44734439 0.39869182 0.44865875 0.42977239 0.26886431 0.35102815 0.36375025 0.46960707 0.42402848 0.38731647 0.53716470 0.32337037 0.47378602 0.57654206 0.37299195 0.48700568 0.62986288 0.47832111 0.57645137 0.31905099 0.43707043 0.57317815 0.33867668 0.64499219 0.64843742 0.54443450 0.68473009 0.63585255 0.46244550 0.59944876 0.62455983 0.30212454 0.56813476 0.59523306 0.57843163 0.55575717 0.53549275 0.52404998 0.53768590 0.60819700 0.49846364 0.58598416 0.82488379 0.43912471 0.58779293 0.78232347 0.54161175 0.55587046 0.75078680 0.45302209 0.63554364 0.75478073 0.27507807 0.68193337 0.81036799 0.48578707 0.63741293 0.41695155 0.32089913 0.66671557 0.39699753 0.47205117 0.51957837 0.29163582 0.38188070 0.55217641 0.36651945 0.26887332 0.52046857 0.41727704 0.55651504 0.53921437 0.29898459 0.55411417 0.59755399 0.43419504 0.64722329 0.62016626 0.35842644 0.64451919 0.61969119 0.27132687 0.26524927 0.60432106 0.22138313 0.34982547 position of ions in cartesian coordinates (Angst): 6.70906440 10.49725520 5.12891535 8.31709500 7.88724880 4.41800790 4.41048240 9.07751120 3.65306805 19.49996940 13.02183100 7.07375040 16.86431850 11.63089380 7.79367330 17.62140540 15.50315600 7.03810335 8.29386900 9.74298480 4.51049385 5.33724930 10.68160280 3.92657460 10.91922510 10.72051220 5.65512015 13.41182760 9.43872400 5.15643105 11.45531910 8.32486140 7.51750770 18.30751770 11.56660420 6.60295095 19.10200320 14.66856740 6.33642960 18.87092760 8.41484140 6.29205405 16.84669860 6.49653860 5.26305480 16.71479850 7.38425640 8.18450085 8.72791350 10.36984340 3.04262565 9.33928260 10.22233320 5.71137015 6.08599890 11.21930340 2.52044130 4.26677280 11.88914820 4.34363730 17.65564890 11.80617060 5.11376385 18.83849880 10.00631920 6.64540095 18.94912440 14.33881380 4.72543800 20.39930130 15.57706620 6.52989060 11.88585180 9.30272060 6.10392285 10.66474620 9.18087000 8.78659275 13.37866500 11.17134080 4.81867725 17.40748140 7.47999940 6.53694000 17.79416910 7.72794820 9.46314195 17.84926410 5.21988980 4.65627960 6.39900270 9.92688320 6.02039655 7.00402320 11.50302240 5.48467215 7.99865700 10.82453120 2.57456430 8.16464130 7.42980320 5.40467295 9.27396420 7.51833500 4.02150045 7.52675340 7.53741380 3.74545695 3.61440660 9.19478280 2.90183460 3.95057970 8.73194000 4.59454440 5.08753530 8.27828700 3.30831375 5.53475550 11.66039940 1.86570960 3.43496340 11.61944900 4.74638595 11.05730970 11.07109120 4.23305865 11.11847730 11.81661420 6.53448090 14.42153460 8.94688780 5.98037730 13.45976250 8.59544780 4.03296465 10.53084450 7.27500500 7.04410605 12.72085440 7.74632940 8.05747050 9.70111110 9.47572040 8.64813090 11.18975850 9.74011360 9.44794320 14.34963330 11.52902740 4.78576485 13.11211290 11.46356300 5.08015020 19.34976570 12.96874840 8.16651750 20.54190270 12.71705100 6.93668250 17.98346280 12.49119660 4.53186810 17.04404280 11.90466120 8.67647445 16.67271510 10.70985500 7.86074970 16.13057700 12.16394000 7.47695460 17.57952480 16.49767580 6.58687065 17.63378790 15.64646940 8.12417625 16.67611380 15.01573600 6.79533135 19.06630920 15.09561460 4.12617105 20.45800110 16.20735980 7.28680605 19.12238790 8.33903100 4.81348695 20.00146710 7.93995060 7.08076755 15.58735110 5.83271640 5.72821050 16.56529230 7.33038900 4.03309980 15.61405710 8.34554080 8.34772560 16.17643110 5.97969180 8.31171255 17.92661970 8.68390080 9.70834935 18.60498780 7.16852880 9.66778785 18.59073570 5.42653740 3.97873905 18.12963180 4.42766260 5.24738205 -------------------------------------------------------------------------------------------------------- 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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 2388 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1518315E+04 (-0.4447709E+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 = 15388.63586642 -Hartree energ DENC = -20813.17856041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.41880255 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03773482 eigenvalues EBANDS = -1129.44904055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1518.31475502 eV energy without entropy = 1518.27702020 energy(sigma->0) = 1518.30217674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1250123E+04 (-0.1174769E+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 = 15388.63586642 -Hartree energ DENC = -20813.17856041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.41880255 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03420458 eigenvalues EBANDS = -2379.56867985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 268.19158548 eV energy without entropy = 268.15738090 energy(sigma->0) = 268.18018396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6078703E+03 (-0.6042162E+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 = 15388.63586642 -Hartree energ DENC = -20813.17856041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.41880255 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01704668 eigenvalues EBANDS = -2987.42178060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -339.67867318 eV energy without entropy = -339.69571986 energy(sigma->0) = -339.68435540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7033647E+02 (-0.7005022E+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 = 15388.63586642 -Hartree energ DENC = -20813.17856041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.41880255 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02781906 eigenvalues EBANDS = -3057.76902402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01514422 eV energy without entropy = -410.04296328 energy(sigma->0) = -410.02441724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1521953E+01 (-0.1519148E+01) number of electron 183.9999982 magnetization augmentation part 8.6225578 magnetization Broyden mixing: rms(total) = 0.46773E+01 rms(broyden)= 0.46737E+01 rms(prec ) = 0.48452E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -20813.17856041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.41880255 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02821716 eigenvalues EBANDS = -3059.29137550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53709759 eV energy without entropy = -411.56531475 energy(sigma->0) = -411.54650331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5492680E+02 (-0.1684322E+02) number of electron 183.9999983 magnetization augmentation part 6.6442005 magnetization Broyden mixing: rms(total) = 0.22668E+01 rms(broyden)= 0.22660E+01 rms(prec ) = 0.23065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 1.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21267.44965046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.23895015 PAW double counting = 10335.37624142 -10190.37489305 entropy T*S EENTRO = 0.02658931 eigenvalues EBANDS = -2571.30510390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.61029451 eV energy without entropy = -356.63688382 energy(sigma->0) = -356.61915762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4110279E+01 (-0.1733373E+01) number of electron 183.9999982 magnetization augmentation part 6.2960344 magnetization Broyden mixing: rms(total) = 0.10838E+01 rms(broyden)= 0.10834E+01 rms(prec ) = 0.11092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 1.2358 1.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21423.26511723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.15916178 PAW double counting = 15755.11765099 -15611.11212963 entropy T*S EENTRO = 0.01672376 eigenvalues EBANDS = -2419.29387725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.50001555 eV energy without entropy = -352.51673932 energy(sigma->0) = -352.50559014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1463124E+01 (-0.1998959E+00) number of electron 183.9999982 magnetization augmentation part 6.3838148 magnetization Broyden mixing: rms(total) = 0.49071E+00 rms(broyden)= 0.49065E+00 rms(prec ) = 0.50981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 2.2600 1.0902 1.0902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21492.59784980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83411325 PAW double counting = 17779.56307986 -17635.83056873 entropy T*S EENTRO = 0.02528885 eigenvalues EBANDS = -2351.90852730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.03689186 eV energy without entropy = -351.06218072 energy(sigma->0) = -351.04532148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6787921E+00 (-0.8866402E-01) number of electron 183.9999982 magnetization augmentation part 6.3552291 magnetization Broyden mixing: rms(total) = 0.11424E+00 rms(broyden)= 0.11414E+00 rms(prec ) = 0.13445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 2.2474 1.0148 1.0148 1.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21587.00058363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.54085511 PAW double counting = 19661.46575040 -19518.13764681 entropy T*S EENTRO = 0.02395044 eigenvalues EBANDS = -2261.12799726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.35809973 eV energy without entropy = -350.38205017 energy(sigma->0) = -350.36608321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5181867E-01 (-0.3085279E-01) number of electron 183.9999983 magnetization augmentation part 6.3519551 magnetization Broyden mixing: rms(total) = 0.79327E-01 rms(broyden)= 0.79286E-01 rms(prec ) = 0.95966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 2.2222 1.3918 1.0578 1.0578 0.7813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21607.02582923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.96890738 PAW double counting = 19699.46888572 -19556.08109296 entropy T*S EENTRO = 0.01510796 eigenvalues EBANDS = -2241.52983195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.30628106 eV energy without entropy = -350.32138902 energy(sigma->0) = -350.31131705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3287078E-01 (-0.3461163E-02) number of electron 183.9999982 magnetization augmentation part 6.3488525 magnetization Broyden mixing: rms(total) = 0.50937E-01 rms(broyden)= 0.50927E-01 rms(prec ) = 0.67746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 2.0995 2.0995 0.9338 0.9338 1.0933 1.0933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21623.14907478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.27874771 PAW double counting = 19726.27951383 -19582.84221773 entropy T*S EENTRO = 0.01666921 eigenvalues EBANDS = -2225.73462052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.27341028 eV energy without entropy = -350.29007948 energy(sigma->0) = -350.27896668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2898296E-01 (-0.2301768E-02) number of electron 183.9999982 magnetization augmentation part 6.3467909 magnetization Broyden mixing: rms(total) = 0.26763E-01 rms(broyden)= 0.26753E-01 rms(prec ) = 0.41991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 2.5199 2.5199 1.0604 1.0604 0.8531 1.0196 1.0196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21645.52640490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.66107629 PAW double counting = 19733.28200328 -19589.79000234 entropy T*S EENTRO = 0.02059522 eigenvalues EBANDS = -2203.76926688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.24442732 eV energy without entropy = -350.26502254 energy(sigma->0) = -350.25129239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9367061E-02 (-0.1726607E-02) number of electron 183.9999982 magnetization augmentation part 6.3434231 magnetization Broyden mixing: rms(total) = 0.21628E-01 rms(broyden)= 0.21602E-01 rms(prec ) = 0.31684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 2.5593 2.5593 1.2725 1.2725 0.9682 0.9682 0.9262 0.9262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21665.13334523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.95316245 PAW double counting = 19720.29101608 -19576.76139006 entropy T*S EENTRO = 0.02521610 eigenvalues EBANDS = -2184.48729162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.23506026 eV energy without entropy = -350.26027636 energy(sigma->0) = -350.24346563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6153917E-02 (-0.1577017E-02) number of electron 183.9999982 magnetization augmentation part 6.3428123 magnetization Broyden mixing: rms(total) = 0.31147E-01 rms(broyden)= 0.31096E-01 rms(prec ) = 0.36763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.9726 2.5306 1.1600 1.1600 1.1428 1.1428 0.9354 0.7046 0.7046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21675.37624672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.03984958 PAW double counting = 19701.39773078 -19557.85552135 entropy T*S EENTRO = 0.02426116 eigenvalues EBANDS = -2174.34885963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.24121418 eV energy without entropy = -350.26547534 energy(sigma->0) = -350.24930123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1026972E-02 (-0.8006119E-03) number of electron 183.9999982 magnetization augmentation part 6.3436604 magnetization Broyden mixing: rms(total) = 0.12760E-01 rms(broyden)= 0.12673E-01 rms(prec ) = 0.19042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 3.2597 2.8620 2.0915 1.0762 1.0762 1.1184 1.1184 1.0045 0.6161 0.6161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21681.22575701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.10446377 PAW double counting = 19697.62220961 -19554.06911062 entropy T*S EENTRO = 0.02610475 eigenvalues EBANDS = -2168.57772367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.24224115 eV energy without entropy = -350.26834590 energy(sigma->0) = -350.25094273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1627112E-01 (-0.3383087E-02) number of electron 183.9999982 magnetization augmentation part 6.3410810 magnetization Broyden mixing: rms(total) = 0.45265E-01 rms(broyden)= 0.45180E-01 rms(prec ) = 0.50482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 3.8366 2.5806 2.1617 1.0949 1.0949 1.0829 1.0020 1.0020 0.8848 0.8848 0.3497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21692.83586133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.18980713 PAW double counting = 19684.70505116 -19541.15078383 entropy T*S EENTRO = 0.02417816 eigenvalues EBANDS = -2157.06847557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.25851227 eV energy without entropy = -350.28269043 energy(sigma->0) = -350.26657165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1704246E-03 (-0.1352657E-02) number of electron 183.9999982 magnetization augmentation part 6.3416799 magnetization Broyden mixing: rms(total) = 0.14945E-01 rms(broyden)= 0.14891E-01 rms(prec ) = 0.17224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 4.3708 2.4931 2.0926 1.1845 1.1845 1.2370 0.9218 0.9218 0.9702 0.9702 0.8667 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21695.51509613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.21209137 PAW double counting = 19684.85177393 -19541.29535849 entropy T*S EENTRO = 0.02441412 eigenvalues EBANDS = -2154.41373866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.25834184 eV energy without entropy = -350.28275597 energy(sigma->0) = -350.26647988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7124470E-02 (-0.1034416E-03) number of electron 183.9999982 magnetization augmentation part 6.3418246 magnetization Broyden mixing: rms(total) = 0.90648E-02 rms(broyden)= 0.90474E-02 rms(prec ) = 0.10685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 4.9273 2.4971 2.1315 1.5221 1.5221 0.9920 0.9920 1.1394 1.1394 0.9299 0.8523 0.8523 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21698.33386444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.21899240 PAW double counting = 19684.97929796 -19541.42077826 entropy T*S EENTRO = 0.02465025 eigenvalues EBANDS = -2151.61133624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.26546631 eV energy without entropy = -350.29011656 energy(sigma->0) = -350.27368306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7680273E-02 (-0.4898878E-04) number of electron 183.9999982 magnetization augmentation part 6.3413093 magnetization Broyden mixing: rms(total) = 0.40516E-02 rms(broyden)= 0.40344E-02 rms(prec ) = 0.51253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6395 6.3053 2.7237 2.4318 1.5182 1.5182 1.1134 1.1134 1.2694 0.9647 0.9647 0.9154 0.8774 0.8774 0.3597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21700.94207139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.22698532 PAW double counting = 19688.30123501 -19544.74272569 entropy T*S EENTRO = 0.02490756 eigenvalues EBANDS = -2149.01904942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.27314658 eV energy without entropy = -350.29805414 energy(sigma->0) = -350.28144910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6037926E-02 (-0.4022072E-04) number of electron 183.9999982 magnetization augmentation part 6.3416482 magnetization Broyden mixing: rms(total) = 0.21704E-02 rms(broyden)= 0.21561E-02 rms(prec ) = 0.27613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6509 6.7373 2.8512 2.3449 1.6934 1.6934 1.2398 1.2398 0.9691 0.9691 1.0243 1.0243 0.8727 0.8720 0.8720 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21702.68418766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.22268665 PAW double counting = 19689.88122061 -19546.32135457 entropy T*S EENTRO = 0.02509170 eigenvalues EBANDS = -2147.28021325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.27918451 eV energy without entropy = -350.30427621 energy(sigma->0) = -350.28754841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2905734E-02 (-0.1457186E-04) number of electron 183.9999982 magnetization augmentation part 6.3417653 magnetization Broyden mixing: rms(total) = 0.21540E-02 rms(broyden)= 0.21530E-02 rms(prec ) = 0.26301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6623 6.9347 3.2225 2.1738 1.9425 1.3192 1.3192 1.2930 1.2930 1.1070 1.1070 1.0108 1.0108 0.8226 0.8402 0.8402 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.02486515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.21807232 PAW double counting = 19690.24429261 -19546.68387570 entropy T*S EENTRO = 0.02499736 eigenvalues EBANDS = -2146.93828370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28209024 eV energy without entropy = -350.30708760 energy(sigma->0) = -350.29042270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2628433E-02 (-0.1536742E-04) number of electron 183.9999982 magnetization augmentation part 6.3416102 magnetization Broyden mixing: rms(total) = 0.11010E-02 rms(broyden)= 0.10948E-02 rms(prec ) = 0.13816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7289 7.5067 3.7447 2.3273 2.3273 1.6005 1.6005 1.1855 1.1855 0.9591 0.9591 1.0356 1.0356 0.9708 0.8693 0.8693 0.8551 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.27306331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.21314506 PAW double counting = 19692.24485070 -19548.68512949 entropy T*S EENTRO = 0.02514409 eigenvalues EBANDS = -2146.68723773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28471868 eV energy without entropy = -350.30986277 energy(sigma->0) = -350.29310004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1496186E-02 (-0.7193684E-05) number of electron 183.9999982 magnetization augmentation part 6.3416001 magnetization Broyden mixing: rms(total) = 0.11930E-02 rms(broyden)= 0.11922E-02 rms(prec ) = 0.13548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7769 7.8491 4.6327 2.4771 2.4771 1.5575 1.5575 1.1174 1.1174 1.2103 1.1192 1.1192 0.9777 0.9777 0.8553 0.8553 0.8649 0.8592 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.44529230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.21011931 PAW double counting = 19692.36032507 -19548.80053929 entropy T*S EENTRO = 0.02515923 eigenvalues EBANDS = -2146.51355890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28621486 eV energy without entropy = -350.31137410 energy(sigma->0) = -350.29460127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7308861E-03 (-0.3779943E-05) number of electron 183.9999982 magnetization augmentation part 6.3416393 magnetization Broyden mixing: rms(total) = 0.63128E-03 rms(broyden)= 0.63097E-03 rms(prec ) = 0.74100E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7724 8.0797 4.7443 2.5330 2.5330 1.6751 1.6751 1.1594 1.1594 0.9637 0.9637 1.0490 1.0490 1.1369 1.1369 0.9588 0.8737 0.8121 0.8121 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.52271821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.20917932 PAW double counting = 19692.61205818 -19549.05220028 entropy T*S EENTRO = 0.02514156 eigenvalues EBANDS = -2146.43597834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28694575 eV energy without entropy = -350.31208731 energy(sigma->0) = -350.29532627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2239174E-03 (-0.9797963E-06) number of electron 183.9999982 magnetization augmentation part 6.3416194 magnetization Broyden mixing: rms(total) = 0.56814E-03 rms(broyden)= 0.56786E-03 rms(prec ) = 0.64443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7898 8.3332 5.0338 2.6873 2.6024 1.7386 1.7386 1.0578 1.0578 1.2418 1.2418 0.9453 0.9453 1.1249 1.1249 1.1352 0.8527 0.8527 0.8608 0.8608 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.56213411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.20942706 PAW double counting = 19692.50457679 -19548.94469570 entropy T*S EENTRO = 0.02513422 eigenvalues EBANDS = -2146.39704995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28716967 eV energy without entropy = -350.31230388 energy(sigma->0) = -350.29554774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1944903E-03 (-0.4981665E-06) number of electron 183.9999982 magnetization augmentation part 6.3416146 magnetization Broyden mixing: rms(total) = 0.31560E-03 rms(broyden)= 0.31506E-03 rms(prec ) = 0.36093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8133 8.5302 5.3483 2.9322 2.3741 2.2502 1.5183 1.5183 1.1563 1.1563 1.2132 1.2132 0.9558 0.9558 1.0674 1.0674 0.8526 0.8526 0.9191 0.9191 0.9196 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.57770810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.20909725 PAW double counting = 19692.16034415 -19548.60044554 entropy T*S EENTRO = 0.02511403 eigenvalues EBANDS = -2146.38133795 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28736416 eV energy without entropy = -350.31247818 energy(sigma->0) = -350.29573550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1163663E-03 (-0.5880139E-06) number of electron 183.9999982 magnetization augmentation part 6.3415773 magnetization Broyden mixing: rms(total) = 0.18920E-03 rms(broyden)= 0.18876E-03 rms(prec ) = 0.21788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8307 8.5293 5.6957 3.0890 2.7428 2.1943 1.1519 1.1519 1.3456 1.3456 1.4783 1.4286 1.4286 0.9595 0.9595 1.0444 1.0444 0.9582 0.8472 0.8472 0.8373 0.8373 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.59268755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.20917106 PAW double counting = 19692.16651671 -19548.60674053 entropy T*S EENTRO = 0.02510546 eigenvalues EBANDS = -2146.36641769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28748052 eV energy without entropy = -350.31258598 energy(sigma->0) = -350.29584901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5542043E-04 (-0.1893753E-06) number of electron 183.9999982 magnetization augmentation part 6.3415831 magnetization Broyden mixing: rms(total) = 0.10836E-03 rms(broyden)= 0.10828E-03 rms(prec ) = 0.12741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8556 8.6722 6.0472 3.6127 2.6559 2.0849 2.0849 1.4566 1.4566 1.1785 1.1785 1.3088 1.3088 0.3596 0.9580 0.9580 1.0859 1.0859 0.8757 0.8757 0.8378 0.8378 0.9185 0.8392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.59483678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.20896227 PAW double counting = 19692.14969606 -19548.58990280 entropy T*S EENTRO = 0.02510957 eigenvalues EBANDS = -2146.36413627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28753594 eV energy without entropy = -350.31264551 energy(sigma->0) = -350.29590580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2429363E-04 (-0.1514795E-06) number of electron 183.9999982 magnetization augmentation part 6.3415996 magnetization Broyden mixing: rms(total) = 0.10238E-03 rms(broyden)= 0.10227E-03 rms(prec ) = 0.11288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8364 8.6197 6.2790 3.7065 2.7313 2.3601 1.5751 1.5751 1.4341 1.4341 1.1471 1.1471 1.1504 1.1504 0.9633 0.9633 1.0111 1.0111 1.1186 0.8567 0.8567 0.9062 0.8585 0.8585 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.60075145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.20899276 PAW double counting = 19692.18384477 -19548.62402636 entropy T*S EENTRO = 0.02510577 eigenvalues EBANDS = -2146.35829774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28756024 eV energy without entropy = -350.31266601 energy(sigma->0) = -350.29592883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1008654E-04 (-0.4668647E-07) number of electron 183.9999982 magnetization augmentation part 6.3415933 magnetization Broyden mixing: rms(total) = 0.54671E-04 rms(broyden)= 0.54645E-04 rms(prec ) = 0.65105E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8785 8.7611 6.6696 4.2199 2.5823 2.5823 1.6952 1.6952 1.2038 1.2038 1.3449 1.3449 1.3391 1.3391 1.3201 0.3596 0.9586 0.9586 1.0572 1.0572 0.9425 0.9425 0.8428 0.8428 0.8499 0.8499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.60436014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.20909960 PAW double counting = 19692.20755771 -19548.64779101 entropy T*S EENTRO = 0.02510462 eigenvalues EBANDS = -2146.35475311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28757032 eV energy without entropy = -350.31267494 energy(sigma->0) = -350.29593853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1043101E-04 (-0.7110526E-07) number of electron 183.9999982 magnetization augmentation part 6.3415757 magnetization Broyden mixing: rms(total) = 0.13629E-03 rms(broyden)= 0.13624E-03 rms(prec ) = 0.14180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8723 8.7928 6.8867 4.5185 2.8881 2.4206 1.9301 1.9301 1.4486 1.4486 1.1287 1.1287 1.4206 0.3596 0.9894 0.9894 0.9575 0.9575 1.0851 1.0851 1.0441 1.0441 0.8533 0.8533 0.8296 0.8296 0.8606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.60915968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.20915545 PAW double counting = 19692.18780953 -19548.62805036 entropy T*S EENTRO = 0.02510573 eigenvalues EBANDS = -2146.35001344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28758075 eV energy without entropy = -350.31268648 energy(sigma->0) = -350.29594933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4132453E-05 (-0.2011765E-07) number of electron 183.9999982 magnetization augmentation part 6.3415757 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15388.63586642 -Hartree energ DENC = -21703.60945594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.20908708 PAW double counting = 19692.15940811 -19548.59961329 entropy T*S EENTRO = 0.02510382 eigenvalues EBANDS = -2146.34968668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.28758489 eV energy without entropy = -350.31268871 energy(sigma->0) = -350.29595283 -------------------------------------------------------------------------------------------------------- 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 -57.4042 2 -57.3367 3 -57.8776 4 -57.5015 5 -56.8669 6 -57.9372 7 -92.8854 8 -93.3639 9 -92.8341 10 -92.8120 11 -92.7553 12 -93.2009 13 -93.3513 14 -93.1959 15 -92.6336 16 -92.9981 17 -79.3278 18 -79.3385 19 -80.3334 20 -80.1425 21 -79.5885 22 -79.9228 23 -80.4842 24 -80.4299 25 -71.6890 26 -72.3181 27 -74.2262 28 -72.0506 29 -72.6107 30 -72.0005 31 -41.6255 32 -41.4882 33 -43.4027 34 -41.1546 35 -41.1170 36 -41.2544 37 -41.6734 38 -41.7106 39 -41.6380 40 -44.7512 41 -44.6757 42 -39.5574 43 -40.3882 44 -40.3096 45 -40.2418 46 -39.7289 47 -39.8218 48 -42.9976 49 -43.0820 50 -42.7695 51 -73.4372 52 -41.6271 53 -41.5487 54 -43.9711 55 -42.9974 56 -42.9687 57 -42.6334 58 -41.9023 59 -41.8816 60 -41.8115 61 -44.8008 62 -44.7046 63 -39.7746 64 -40.1168 65 -39.6140 66 -39.4825 67 -40.0118 68 -39.8224 69 -43.5422 70 -43.4242 71 -42.6660 72 -42.6746 E-fermi : -4.9870 XC(G=0): -1.0161 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2164 2.00000 2 -24.9300 2.00000 3 -24.6472 2.00000 4 -24.3952 2.00000 5 -24.3057 2.00000 6 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-0.003 8.421 -0.001 0.005 -18.611 0.002 0.002 0.003 0.005 -0.001 8.412 -0.010 0.002 -18.594 total augmentation occupancy for first ion, spin component: 1 7.420 -3.170 0.080 0.174 -0.006 0.012 0.028 -0.001 -3.170 1.382 -0.062 -0.143 0.015 -0.007 -0.016 0.001 0.080 -0.062 1.592 -0.005 -0.011 0.138 -0.004 0.005 0.174 -0.143 -0.005 1.602 0.016 -0.004 0.134 0.000 -0.006 0.015 -0.011 0.016 1.643 0.005 0.000 0.128 0.012 -0.007 0.138 -0.004 0.005 0.012 -0.001 0.001 0.028 -0.016 -0.004 0.134 0.000 -0.001 0.012 -0.000 -0.001 0.001 0.005 0.000 0.128 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4567.49682 4761.97397 6059.15300 526.84759 -503.59561 1101.11078 Hartree 6549.41665 6844.86842 8309.33030 531.61572 -464.23481 1086.48618 E(xc) -729.12924 -729.75247 -729.71199 0.15855 -0.63427 -0.24201 Local -13071.63608-13561.23604-16324.18550 -1095.39168 975.92618 -2214.26898 n-local -76.96209 -71.15314 -73.11473 -3.00293 4.93927 2.15106 augment 11.74677 10.96633 10.67597 0.17948 1.07733 -0.36366 Kinetic 2774.17961 2770.99442 2765.95793 4.42497 24.50707 -0.88691 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 37.8751799 39.4242395 30.8677346 -35.1683055 37.9851613 -26.0135352 in kB 6.7425283 7.0182914 5.4950650 -6.2606513 6.7621071 -4.6309218 external PRESSURE = 6.4186282 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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-.182E+01 0.540E+01 -.393E+01 -.759E-04 0.243E-03 -.156E-03 ----------------------------------------------------------------------------------------------- 0.199E+02 -.397E+02 -.186E+02 0.121E-12 0.313E-12 0.135E-12 -.199E+02 0.397E+02 0.186E+02 0.109E-02 -.258E-02 -.107E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.70906 10.49726 5.12892 -0.148542 0.077277 0.108545 8.31710 7.88725 4.41801 -0.019271 -0.058773 0.041129 4.41048 9.07751 3.65307 -0.020186 -0.020410 -0.015006 19.49997 13.02183 7.07375 -0.664194 -1.985056 0.266389 16.86432 11.63089 7.79367 5.051890 1.215085 -5.078439 17.62141 15.50316 7.03810 -0.370098 0.291045 0.064959 8.29387 9.74298 4.51049 0.382394 0.149374 0.374765 5.33725 10.68160 3.92657 -0.193894 0.022840 -0.226934 10.91923 10.72051 5.65512 -1.232737 -2.357260 -0.695783 13.41183 9.43872 5.15643 -2.659332 1.755927 1.093836 11.45532 8.32486 7.51751 0.398386 0.445879 -0.661804 18.30752 11.56660 6.60295 -0.245282 1.006979 0.191159 19.10200 14.66857 6.33643 -0.816885 -1.779381 0.459907 18.87093 8.41484 6.29205 -0.413929 -0.069531 -0.893302 16.84670 6.49654 5.26305 -0.582604 -0.746698 -1.426124 16.71480 7.38426 8.18450 -0.145862 -0.794573 -0.812556 8.72791 10.36984 3.04263 0.006639 -0.026312 0.052586 9.33928 10.22233 5.71137 -0.033850 0.075633 0.147859 6.08600 11.21930 2.52044 0.112535 -0.187700 0.350714 4.26677 11.88915 4.34364 0.205442 0.096583 -0.177830 17.65565 11.80617 5.11376 -0.505354 -0.681724 -0.108734 18.83850 10.00632 6.64540 0.104813 0.737982 0.487575 18.94912 14.33881 4.72544 -0.041291 0.265234 -0.646730 20.39930 15.57707 6.52989 1.823101 2.237433 0.799258 11.88585 9.30272 6.10392 0.568369 0.733883 -0.506011 10.66475 9.18087 8.78659 0.004587 -0.322981 -0.299565 13.37866 11.17134 4.81868 125.019338 -133.896130 -118.460430 17.40748 7.48000 6.53694 0.665523 0.977877 1.650236 17.79417 7.72795 9.46314 -0.271419 -0.512353 -0.244436 17.84926 5.21989 4.65628 0.372889 -0.165528 0.085212 6.39900 9.92688 6.02040 -0.096994 0.027143 -0.022581 7.00402 11.50302 5.48467 -0.053452 -0.090017 -0.037340 7.99866 10.82453 2.57456 -0.052150 0.033205 0.004570 8.16464 7.42980 5.40467 -0.025234 -0.034667 0.048604 9.27396 7.51834 4.02150 0.039460 0.059486 -0.007348 7.52675 7.53741 3.74546 -0.131280 -0.141038 -0.112384 3.61441 9.19478 2.90183 -0.014828 -0.042770 0.011113 3.95058 8.73194 4.59454 -0.012171 0.002565 -0.061521 5.08754 8.27829 3.30831 -0.041329 0.067087 0.009475 5.53476 11.66040 1.86571 -0.220009 0.175894 -0.252580 3.43496 11.61945 4.74639 -0.306468 -0.063256 0.136590 11.05731 11.07109 4.23306 0.304724 0.200983 -0.119388 11.11848 11.81661 6.53448 0.198024 1.113767 0.900116 14.42153 8.94689 5.98038 1.795582 -0.386674 1.264499 13.45976 8.59545 4.03296 -0.127893 -0.773267 -1.668980 10.53084 7.27501 7.04411 -0.189474 -0.221367 0.055824 12.72085 7.74633 8.05747 -0.021969 -0.012382 0.011770 9.70111 9.47572 8.64813 0.066399 0.140850 0.192423 11.18976 9.74011 9.44794 -0.104774 0.172437 0.076177 14.34963 11.52903 4.78576 -0.578666 -0.307241 -0.491455 13.11211 11.46356 5.08015 -122.791047 133.613384 118.913742 19.34977 12.96875 8.16652 0.070305 0.438992 0.084582 20.54190 12.71705 6.93668 0.299049 0.205365 -0.319089 17.98346 12.49120 4.53187 0.433927 0.676126 -0.344161 17.04404 11.90466 8.67647 1.999686 2.536148 7.354045 16.67272 10.70986 7.86075 -2.377875 -7.573685 0.394904 16.13058 12.16394 7.47695 -5.001073 3.331152 -2.462048 17.57952 16.49768 6.58687 -0.115513 0.375976 -0.091447 17.63379 15.64647 8.12418 0.165620 -0.051218 0.160548 16.67611 15.01574 6.79533 -0.194586 -0.240754 -0.111627 19.06631 15.09561 4.12617 -0.033457 -0.101342 -0.062208 20.45800 16.20736 7.28681 -0.024774 -0.535848 -0.738219 19.12239 8.33903 4.81349 0.105907 -0.203166 0.114551 20.00147 7.93995 7.08077 0.391126 -0.419282 0.290376 15.58735 5.83272 5.72821 0.062794 0.113247 0.102651 16.56529 7.33039 4.03310 0.089706 -0.101518 0.300608 15.61406 8.34554 8.34773 -0.210230 0.291643 0.003822 16.17643 5.97969 8.31171 0.162851 0.253624 0.043734 17.92662 8.68390 9.70835 0.215966 0.904675 0.384376 18.60499 7.16853 9.66779 0.372150 -0.232705 0.086779 18.59074 5.42654 3.97874 -0.252293 -0.011764 0.231661 18.12963 4.42766 5.24738 -0.146914 0.325593 -0.195605 ----------------------------------------------------------------------------------- total drift: -0.045484 0.037531 -0.011520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -350.2875848864 eV energy without entropy= -350.3126887073 energy(sigma->0) = -350.29595283 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.673 1.508 0.013 2.195 2 0.673 1.511 0.017 2.201 3 0.671 1.503 0.017 2.191 4 0.674 1.483 0.013 2.171 5 0.716 1.743 0.029 2.488 6 0.675 1.525 0.018 2.217 7 0.671 0.969 0.335 1.975 8 0.674 0.966 0.321 1.961 9 0.689 0.988 0.269 1.946 10 0.691 1.008 0.229 1.929 11 0.678 0.976 0.233 1.886 12 0.664 0.948 0.329 1.942 13 0.678 1.016 0.371 2.065 14 0.675 0.969 0.280 1.924 15 0.678 0.989 0.250 1.917 16 0.680 0.979 0.232 1.891 17 1.244 2.950 0.010 4.204 18 1.241 2.961 0.006 4.207 19 1.242 2.955 0.010 4.207 20 1.245 2.948 0.011 4.204 21 1.240 2.974 0.010 4.224 22 1.232 2.986 0.004 4.222 23 1.245 2.955 0.010 4.210 24 1.243 2.970 0.010 4.223 25 0.972 2.164 0.006 3.141 26 0.960 2.243 0.013 3.216 27 1.077 2.637 0.026 3.740 28 0.975 2.196 0.006 3.177 29 0.964 2.260 0.015 3.238 30 0.963 2.223 0.014 3.200 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.149 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 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.157 0.006 0.000 0.163 41 0.157 0.006 0.000 0.163 42 0.154 0.001 0.000 0.155 43 0.161 0.001 0.000 0.162 44 0.165 0.001 0.000 0.166 45 0.163 0.001 0.000 0.164 46 0.154 0.001 0.000 0.154 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.166 50 0.156 0.004 0.000 0.160 51 0.494 0.034 0.003 0.530 52 0.160 0.002 0.000 0.162 53 0.161 0.002 0.000 0.163 54 0.156 0.006 0.000 0.162 55 0.203 0.004 0.000 0.207 56 0.202 0.004 0.000 0.206 57 0.196 0.004 0.000 0.200 58 0.163 0.002 0.000 0.166 59 0.162 0.002 0.000 0.164 60 0.163 0.002 0.000 0.165 61 0.154 0.006 0.000 0.160 62 0.149 0.005 0.000 0.154 63 0.152 0.001 0.000 0.152 64 0.156 0.001 0.000 0.157 65 0.151 0.001 0.000 0.152 66 0.149 0.001 0.000 0.150 67 0.154 0.001 0.000 0.155 68 0.150 0.001 0.000 0.150 69 0.167 0.004 0.000 0.171 70 0.164 0.004 0.000 0.168 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.80 56.65 3.12 93.56 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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): 695.059 User time (sec): 620.759 System time (sec): 74.300 Elapsed time (sec): 698.389 Maximum memory used (kb): 1303508. Average memory used (kb): N/A Minor page faults: 375344 Major page faults: 0 Voluntary context switches: 12591