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 13:09:15 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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.641 0.488- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.558 0.582 0.508- 57 1.09 55 1.10 56 1.10 12 1.86 6 0.597 0.776 0.488- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.86 1 1.88 8 0.168 0.535 0.243- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.358- 42 1.49 43 1.50 18 1.64 25 1.75 10 0.444 0.472 0.348- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.421 0.483- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.576 0.447- 22 1.64 21 1.66 5 1.86 4 1.88 13 0.645 0.727 0.442- 24 1.66 23 1.67 4 1.86 6 1.88 14 0.638 0.422 0.437- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.572 0.321 0.367- 65 1.49 66 1.50 30 1.73 28 1.74 16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.71 28 1.77 17 0.281 0.520 0.184- 33 0.98 7 1.65 18 0.307 0.512 0.355- 9 1.64 7 1.66 19 0.192 0.562 0.149- 40 0.97 8 1.68 20 0.132 0.596 0.272- 41 0.97 8 1.67 21 0.600 0.585 0.339- 54 0.98 12 1.66 22 0.630 0.501 0.465- 14 1.64 12 1.64 23 0.640 0.715 0.332- 61 0.97 13 1.67 24 0.692 0.771 0.456- 62 0.97 13 1.66 25 0.392 0.474 0.397- 10 1.74 9 1.75 11 1.76 26 0.345 0.460 0.568- 49 1.02 48 1.02 11 1.72 27 0.458 0.556 0.340- 51 1.01 50 1.02 10 1.73 28 0.592 0.371 0.454- 14 1.74 15 1.74 16 1.77 29 0.602 0.386 0.647- 69 1.02 70 1.03 16 1.71 30 0.606 0.258 0.328- 72 1.01 71 1.02 15 1.73 31 0.203 0.499 0.383- 1 1.10 32 0.223 0.578 0.347- 1 1.10 33 0.256 0.543 0.153- 17 0.98 34 0.261 0.373 0.342- 2 1.10 35 0.298 0.377 0.250- 2 1.10 36 0.239 0.380 0.231- 2 1.10 37 0.110 0.462 0.176- 3 1.10 38 0.120 0.438 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.104 0.582 0.298- 20 0.97 42 0.374 0.559 0.268- 9 1.49 43 0.359 0.597 0.421- 9 1.50 44 0.474 0.430 0.406- 10 1.50 45 0.447 0.445 0.256- 10 1.49 46 0.342 0.371 0.445- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.558- 26 1.02 49 0.360 0.490 0.612- 26 1.02 50 0.489 0.567 0.312- 27 1.02 51 0.455 0.583 0.397- 27 1.01 52 0.646 0.642 0.561- 4 1.10 53 0.686 0.626 0.477- 4 1.10 54 0.614 0.625 0.311- 21 0.98 55 0.560 0.580 0.581- 5 1.10 56 0.540 0.536 0.486- 5 1.10 57 0.538 0.625 0.489- 5 1.09 58 0.596 0.826 0.458- 6 1.10 59 0.598 0.782 0.560- 6 1.10 60 0.565 0.752 0.473- 6 1.10 61 0.647 0.752 0.293- 23 0.97 62 0.692 0.804 0.504- 24 0.97 63 0.648 0.417 0.340- 14 1.50 64 0.677 0.401 0.492- 14 1.49 65 0.530 0.290 0.400- 15 1.49 66 0.564 0.364 0.286- 15 1.50 67 0.529 0.415 0.569- 16 1.49 68 0.550 0.297 0.572- 16 1.50 69 0.608 0.434 0.664- 29 1.02 70 0.629 0.357 0.662- 29 1.03 71 0.631 0.269 0.283- 30 1.02 72 0.615 0.220 0.367- 30 1.01 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) 0.214313600 0.526991790 0.323730820 0.266123380 0.396242220 0.276535570 0.136089270 0.455551030 0.225627120 0.651621930 0.641124570 0.488308820 0.557536420 0.581527620 0.508101700 0.596650470 0.775818090 0.487531340 0.267705970 0.489341250 0.282296110 0.167537510 0.535310720 0.243393840 0.358108950 0.539147470 0.358280630 0.444184770 0.472298780 0.348357380 0.373246610 0.421234260 0.483271160 0.611341230 0.576335430 0.446944940 0.645166600 0.727078310 0.442288380 0.637831930 0.422206740 0.437316910 0.571895800 0.321478620 0.366702950 0.566947020 0.366829540 0.561267300 0.280586370 0.520386930 0.183512380 0.306594180 0.511849890 0.354672220 0.191627780 0.562190920 0.149170950 0.131960300 0.595598190 0.272418930 0.600283300 0.585317510 0.338962520 0.630379190 0.500679530 0.465289990 0.640014970 0.715120950 0.332367450 0.691815980 0.770767580 0.456172740 0.391836830 0.474350040 0.397479350 0.344682770 0.459839220 0.568476350 0.458453420 0.555865250 0.340388490 0.591562000 0.370895910 0.454127140 0.601985880 0.385540270 0.647259110 0.606191690 0.258052670 0.327757590 0.202805270 0.498796220 0.382634740 0.222505830 0.577858630 0.347355760 0.255702940 0.542728810 0.153452440 0.260683230 0.372977270 0.342049020 0.297721540 0.376956050 0.249673920 0.239345030 0.379693480 0.231432120 0.109559980 0.462104290 0.175621760 0.120439410 0.438379960 0.288048820 0.158117870 0.415176830 0.202248800 0.172805040 0.584972850 0.106413550 0.103738140 0.582210220 0.298059410 0.374227450 0.559436640 0.268328540 0.358692680 0.597491270 0.420769750 0.473561500 0.429700640 0.405626150 0.446545500 0.444984460 0.255816090 0.341888100 0.371188410 0.445102990 0.413242770 0.388117300 0.521905110 0.312991280 0.476059520 0.557645080 0.360451610 0.490436280 0.612300280 0.488655590 0.566980510 0.312156030 0.454608300 0.582977540 0.396814550 0.646386060 0.642357920 0.561023990 0.686499260 0.625732380 0.477474930 0.614110670 0.624526970 0.311210680 0.560444410 0.579760290 0.581052790 0.539641550 0.536241020 0.486130340 0.538054840 0.625310750 0.488833850 0.595563700 0.826231430 0.458112590 0.598490600 0.781868660 0.560358540 0.564539450 0.751819210 0.472502000 0.647369210 0.752061550 0.293094840 0.692238440 0.803936710 0.503521660 0.648474360 0.417145160 0.339935770 0.676695390 0.400742850 0.491586790 0.530100800 0.289516320 0.399615000 0.563610360 0.364443150 0.286440250 0.529375100 0.415087180 0.568937320 0.549979990 0.296737800 0.572476040 0.608192020 0.434300640 0.663587820 0.629417370 0.356670480 0.661651920 0.630718360 0.269095710 0.283315890 0.615210630 0.219518200 0.367480110 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) 0.21431360 0.52699179 0.32373082 0.26612338 0.39624222 0.27653557 0.13608927 0.45555103 0.22562712 0.65162193 0.64112457 0.48830882 0.55753642 0.58152762 0.50810170 0.59665047 0.77581809 0.48753134 0.26770597 0.48934125 0.28229611 0.16753751 0.53531072 0.24339384 0.35810895 0.53914747 0.35828063 0.44418477 0.47229878 0.34835738 0.37324661 0.42123426 0.48327116 0.61134123 0.57633543 0.44694494 0.64516660 0.72707831 0.44228838 0.63783193 0.42220674 0.43731691 0.57189580 0.32147862 0.36670295 0.56694702 0.36682954 0.56126730 0.28058637 0.52038693 0.18351238 0.30659418 0.51184989 0.35467222 0.19162778 0.56219092 0.14917095 0.13196030 0.59559819 0.27241893 0.60028330 0.58531751 0.33896252 0.63037919 0.50067953 0.46528999 0.64001497 0.71512095 0.33236745 0.69181598 0.77076758 0.45617274 0.39183683 0.47435004 0.39747935 0.34468277 0.45983922 0.56847635 0.45845342 0.55586525 0.34038849 0.59156200 0.37089591 0.45412714 0.60198588 0.38554027 0.64725911 0.60619169 0.25805267 0.32775759 0.20280527 0.49879622 0.38263474 0.22250583 0.57785863 0.34735576 0.25570294 0.54272881 0.15345244 0.26068323 0.37297727 0.34204902 0.29772154 0.37695605 0.24967392 0.23934503 0.37969348 0.23143212 0.10955998 0.46210429 0.17562176 0.12043941 0.43837996 0.28804882 0.15811787 0.41517683 0.20224880 0.17280504 0.58497285 0.10641355 0.10373814 0.58221022 0.29805941 0.37422745 0.55943664 0.26832854 0.35869268 0.59749127 0.42076975 0.47356150 0.42970064 0.40562615 0.44654550 0.44498446 0.25581609 0.34188810 0.37118841 0.44510299 0.41324277 0.38811730 0.52190511 0.31299128 0.47605952 0.55764508 0.36045161 0.49043628 0.61230028 0.48865559 0.56698051 0.31215603 0.45460830 0.58297754 0.39681455 0.64638606 0.64235792 0.56102399 0.68649926 0.62573238 0.47747493 0.61411067 0.62452697 0.31121068 0.56044441 0.57976029 0.58105279 0.53964155 0.53624102 0.48613034 0.53805484 0.62531075 0.48883385 0.59556370 0.82623143 0.45811259 0.59849060 0.78186866 0.56035854 0.56453945 0.75181921 0.47250200 0.64736921 0.75206155 0.29309484 0.69223844 0.80393671 0.50352166 0.64847436 0.41714516 0.33993577 0.67669539 0.40074285 0.49158679 0.53010080 0.28951632 0.39961500 0.56361036 0.36444315 0.28644025 0.52937510 0.41508718 0.56893732 0.54997999 0.29673780 0.57247604 0.60819202 0.43430064 0.66358782 0.62941737 0.35667048 0.66165192 0.63071836 0.26909571 0.28331589 0.61521063 0.21951820 0.36748011 position of ions in cartesian coordinates (Angst): 6.42940800 10.53983580 4.85596230 7.98370140 7.92484440 4.14803355 4.08267810 9.11102060 3.38440680 19.54865790 12.82249140 7.32463230 16.72609260 11.63055240 7.62152550 17.89951410 15.51636180 7.31297010 8.03117910 9.78682500 4.23444165 5.02612530 10.70621440 3.65090760 10.74326850 10.78294940 5.37420945 13.32554310 9.44597560 5.22536070 11.19739830 8.42468520 7.24906740 18.34023690 11.52670860 6.70417410 19.35499800 14.54156620 6.63432570 19.13495790 8.44413480 6.55975365 17.15687400 6.42957240 5.50054425 17.00841060 7.33659080 8.41900950 8.41759110 10.40773860 2.75268570 9.19782540 10.23699780 5.32008330 5.74883340 11.24381840 2.23756425 3.95880900 11.91196380 4.08628395 18.00849900 11.70635020 5.08443780 18.91137570 10.01359060 6.97934985 19.20044910 14.30241900 4.98551175 20.75447940 15.41535160 6.84259110 11.75510490 9.48700080 5.96219025 10.34048310 9.19678440 8.52714525 13.75360260 11.11730500 5.10582735 17.74686000 7.41791820 6.81190710 18.05957640 7.71080540 9.70888665 18.18575070 5.16105340 4.91636385 6.08415810 9.97592440 5.73952110 6.67517490 11.55717260 5.21033640 7.67108820 10.85457620 2.30178660 7.82049690 7.45954540 5.13073530 8.93164620 7.53912100 3.74510880 7.18035090 7.59386960 3.47148180 3.28679940 9.24208580 2.63432640 3.61318230 8.76759920 4.32073230 4.74353610 8.30353660 3.03373200 5.18415120 11.69945700 1.59620325 3.11214420 11.64420440 4.47089115 11.22682350 11.18873280 4.02492810 10.76078040 11.94982540 6.31154625 14.20684500 8.59401280 6.08439225 13.39636500 8.89968920 3.83724135 10.25664300 7.42376820 6.67654485 12.39728310 7.76234600 7.82857665 9.38973840 9.52119040 8.36467620 10.81354830 9.80872560 9.18450420 14.65966770 11.33961020 4.68234045 13.63824900 11.65955080 5.95221825 19.39158180 12.84715840 8.41535985 20.59497780 12.51464760 7.16212395 18.42332010 12.49053940 4.66816020 16.81333230 11.59520580 8.71579185 16.18924650 10.72482040 7.29195510 16.14164520 12.50621500 7.33250775 17.86691100 16.52462860 6.87168885 17.95471800 15.63737320 8.40537810 16.93618350 15.03638420 7.08753000 19.42107630 15.04123100 4.39642260 20.76715320 16.07873420 7.55282490 19.45423080 8.34290320 5.09903655 20.30086170 8.01485700 7.37380185 15.90302400 5.79032640 5.99422500 16.90831080 7.28886300 4.29660375 15.88125300 8.30174360 8.53405980 16.49939970 5.93475600 8.58714060 18.24576060 8.68601280 9.95381730 18.88252110 7.13340960 9.92477880 18.92155080 5.38191420 4.24973835 18.45631890 4.39036400 5.51220165 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2384 Maximum index for augmentation-charges 1420 (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) : 0.1448420E+04 (-0.4422605E+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 = 14582.62099884 -Hartree energ DENC = -20098.68198569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00012272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03962690 eigenvalues EBANDS = -1105.40852472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.42019023 eV energy without entropy = 1448.38056334 energy(sigma->0) = 1448.40698127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218055E+04 (-0.1141083E+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 = 14582.62099884 -Hartree energ DENC = -20098.68198569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00012272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05819582 eigenvalues EBANDS = -2323.48195450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.36532937 eV energy without entropy = 230.30713355 energy(sigma->0) = 230.34593076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5948201E+03 (-0.5916150E+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 = 14582.62099884 -Hartree energ DENC = -20098.68198569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00012272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02851133 eigenvalues EBANDS = -2918.27235213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.45475275 eV energy without entropy = -364.48326408 energy(sigma->0) = -364.46425652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6890782E+02 (-0.6865764E+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 = 14582.62099884 -Hartree energ DENC = -20098.68198569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00012272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02936279 eigenvalues EBANDS = -2987.18102457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.36257372 eV energy without entropy = -433.39193651 energy(sigma->0) = -433.37236132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1556277E+01 (-0.1553546E+01) number of electron 184.0000131 magnetization augmentation part 8.2886686 magnetization Broyden mixing: rms(total) = 0.42713E+01 rms(broyden)= 0.42689E+01 rms(prec ) = 0.44314E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20098.68198569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00012272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02987785 eigenvalues EBANDS = -2988.73781694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91885104 eV energy without entropy = -434.94872889 energy(sigma->0) = -434.92881032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4602646E+02 (-0.1495482E+02) number of electron 184.0000112 magnetization augmentation part 6.3883346 magnetization Broyden mixing: rms(total) = 0.20846E+01 rms(broyden)= 0.20839E+01 rms(prec ) = 0.21229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20527.90654445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.32135534 PAW double counting = 10146.97684411 -10001.49619581 entropy T*S EENTRO = 0.03566045 eigenvalues EBANDS = -2533.68621260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.89238852 eV energy without entropy = -388.92804897 energy(sigma->0) = -388.90427533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3482368E+01 (-0.1313144E+01) number of electron 184.0000110 magnetization augmentation part 6.0987969 magnetization Broyden mixing: rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01 rms(prec ) = 0.10670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20670.80819430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52835869 PAW double counting = 15069.11648934 -14924.35653872 entropy T*S EENTRO = 0.03087356 eigenvalues EBANDS = -2394.78371379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.41002080 eV energy without entropy = -385.44089436 energy(sigma->0) = -385.42031198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1463013E+01 (-0.2203459E+00) number of electron 184.0000110 magnetization augmentation part 6.1912098 magnetization Broyden mixing: rms(total) = 0.43224E+00 rms(broyden)= 0.43219E+00 rms(prec ) = 0.45164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.2622 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20744.65658907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.52958322 PAW double counting = 17310.93101750 -17166.38504231 entropy T*S EENTRO = 0.03358952 eigenvalues EBANDS = -2323.26227077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94700748 eV energy without entropy = -383.98059699 energy(sigma->0) = -383.95820398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5490671E+00 (-0.1226595E+00) number of electron 184.0000110 magnetization augmentation part 6.1697751 magnetization Broyden mixing: rms(total) = 0.10811E+00 rms(broyden)= 0.10800E+00 rms(prec ) = 0.12799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 2.3038 1.0194 1.0194 0.9819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20827.47425453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.62191272 PAW double counting = 18983.16026319 -18838.91139458 entropy T*S EENTRO = 0.02041789 eigenvalues EBANDS = -2243.67758951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39794039 eV energy without entropy = -383.41835829 energy(sigma->0) = -383.40474636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7189883E-01 (-0.1463049E-01) number of electron 184.0000110 magnetization augmentation part 6.1567187 magnetization Broyden mixing: rms(total) = 0.87464E-01 rms(broyden)= 0.87417E-01 rms(prec ) = 0.10380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 2.2758 1.2046 0.9391 0.9728 0.9728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20847.79619352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20207076 PAW double counting = 19077.13949571 -18932.87036247 entropy T*S EENTRO = 0.04130258 eigenvalues EBANDS = -2223.90505906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32604157 eV energy without entropy = -383.36734415 energy(sigma->0) = -383.33980909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2710384E-01 (-0.6146614E-02) number of electron 184.0000109 magnetization augmentation part 6.1512451 magnetization Broyden mixing: rms(total) = 0.78761E-01 rms(broyden)= 0.78618E-01 rms(prec ) = 0.94588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2223 2.1551 1.6427 1.0525 1.0525 0.7156 0.7156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20860.00528157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40836185 PAW double counting = 19073.88266849 -18929.56399071 entropy T*S EENTRO = 0.04056457 eigenvalues EBANDS = -2211.92396478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29893772 eV energy without entropy = -383.33950229 energy(sigma->0) = -383.31245925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1754181E-01 (-0.1467274E-01) number of electron 184.0000110 magnetization augmentation part 6.1537420 magnetization Broyden mixing: rms(total) = 0.50672E-01 rms(broyden)= 0.50481E-01 rms(prec ) = 0.65417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 2.2448 2.2448 1.1368 1.1368 0.9524 0.6288 0.6288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20872.82522668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61128302 PAW double counting = 19055.87555573 -18911.51516452 entropy T*S EENTRO = 0.04365480 eigenvalues EBANDS = -2199.33420269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28139592 eV energy without entropy = -383.32505071 energy(sigma->0) = -383.29594751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2114676E-01 (-0.3280849E-02) number of electron 184.0000109 magnetization augmentation part 6.1512519 magnetization Broyden mixing: rms(total) = 0.26600E-01 rms(broyden)= 0.26541E-01 rms(prec ) = 0.38171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 2.6520 2.6520 1.0943 1.0943 0.8924 0.7842 0.7842 0.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20893.76461251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98356824 PAW double counting = 19064.23973265 -18919.83590348 entropy T*S EENTRO = 0.04176339 eigenvalues EBANDS = -2178.78750189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26024916 eV energy without entropy = -383.30201255 energy(sigma->0) = -383.27417029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2875630E-04 (-0.4805164E-02) number of electron 184.0000109 magnetization augmentation part 6.1466305 magnetization Broyden mixing: rms(total) = 0.51106E-01 rms(broyden)= 0.51017E-01 rms(prec ) = 0.59087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 2.8196 2.5820 1.0853 1.0853 0.9083 0.9083 0.8932 0.4381 0.4381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20907.64723853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17712984 PAW double counting = 19043.64681261 -18899.21436278 entropy T*S EENTRO = 0.04004153 eigenvalues EBANDS = -2165.12536502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26027791 eV energy without entropy = -383.30031945 energy(sigma->0) = -383.27362509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2601238E-03 (-0.2343954E-02) number of electron 184.0000109 magnetization augmentation part 6.1469960 magnetization Broyden mixing: rms(total) = 0.21411E-01 rms(broyden)= 0.21331E-01 rms(prec ) = 0.27787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 3.0655 2.5433 1.1696 1.1696 1.0234 1.0234 0.7049 0.7049 0.5080 0.5080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20912.75515920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23121436 PAW double counting = 19035.61620726 -18891.18135742 entropy T*S EENTRO = 0.04094151 eigenvalues EBANDS = -2160.07508898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26053804 eV energy without entropy = -383.30147955 energy(sigma->0) = -383.27418521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1035388E-01 (-0.4213979E-03) number of electron 184.0000109 magnetization augmentation part 6.1464184 magnetization Broyden mixing: rms(total) = 0.12925E-01 rms(broyden)= 0.12856E-01 rms(prec ) = 0.17506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 4.4594 2.5123 2.0284 1.1985 1.0545 1.0545 1.0370 0.6849 0.6849 0.4994 0.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20922.61451614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31524556 PAW double counting = 19017.91183270 -18873.46991680 entropy T*S EENTRO = 0.04096446 eigenvalues EBANDS = -2150.31720613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27089192 eV energy without entropy = -383.31185638 energy(sigma->0) = -383.28454674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1073916E-01 (-0.5653300E-03) number of electron 184.0000109 magnetization augmentation part 6.1469579 magnetization Broyden mixing: rms(total) = 0.15039E-01 rms(broyden)= 0.15015E-01 rms(prec ) = 0.17126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 4.8007 2.4878 2.2963 1.1247 1.1247 1.0354 1.0354 0.9238 0.6471 0.6471 0.5080 0.5080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20933.85950999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38907076 PAW double counting = 18996.53928576 -18852.08686969 entropy T*S EENTRO = 0.04145757 eigenvalues EBANDS = -2139.16776993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28163108 eV energy without entropy = -383.32308865 energy(sigma->0) = -383.29545027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6596251E-02 (-0.1891599E-03) number of electron 184.0000109 magnetization augmentation part 6.1471598 magnetization Broyden mixing: rms(total) = 0.92797E-02 rms(broyden)= 0.92718E-02 rms(prec ) = 0.10635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 5.0840 2.4630 2.4630 1.1806 1.1806 1.1124 1.1124 0.9545 0.6796 0.6796 0.4978 0.4978 0.5954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20936.25271974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39948451 PAW double counting = 18998.35460778 -18853.90411420 entropy T*S EENTRO = 0.04080774 eigenvalues EBANDS = -2136.78899786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28822733 eV energy without entropy = -383.32903507 energy(sigma->0) = -383.30182991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7369258E-02 (-0.4280391E-04) number of electron 184.0000109 magnetization augmentation part 6.1465281 magnetization Broyden mixing: rms(total) = 0.53063E-02 rms(broyden)= 0.53033E-02 rms(prec ) = 0.64286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 6.1173 2.8815 2.4243 1.5613 1.3127 1.3127 0.9816 0.9816 0.8461 0.8461 0.6639 0.6639 0.5018 0.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20937.92158401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40034008 PAW double counting = 19005.66497882 -18861.21601049 entropy T*S EENTRO = 0.04077495 eigenvalues EBANDS = -2135.12680037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29559659 eV energy without entropy = -383.33637155 energy(sigma->0) = -383.30918824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8604156E-02 (-0.6067402E-04) number of electron 184.0000109 magnetization augmentation part 6.1463473 magnetization Broyden mixing: rms(total) = 0.29191E-02 rms(broyden)= 0.29013E-02 rms(prec ) = 0.35194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 6.6011 3.0897 2.4113 1.7792 1.2677 1.2677 1.0255 1.0255 0.8556 0.8556 0.8146 0.6611 0.6611 0.5018 0.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20939.81286651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38797470 PAW double counting = 19010.33683076 -18865.88673049 entropy T*S EENTRO = 0.04051322 eigenvalues EBANDS = -2133.23262686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30420075 eV energy without entropy = -383.34471397 energy(sigma->0) = -383.31770515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2923750E-02 (-0.1265275E-04) number of electron 184.0000109 magnetization augmentation part 6.1463408 magnetization Broyden mixing: rms(total) = 0.18964E-02 rms(broyden)= 0.18959E-02 rms(prec ) = 0.23487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5642 6.8899 3.1878 2.3046 1.8901 1.3685 1.3685 1.1347 1.1347 0.9260 0.9260 0.7920 0.7920 0.6545 0.6545 0.5021 0.5021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.25149777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38480918 PAW double counting = 19011.86557855 -18867.41521201 entropy T*S EENTRO = 0.04052972 eigenvalues EBANDS = -2132.79403660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30712450 eV energy without entropy = -383.34765422 energy(sigma->0) = -383.32063440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2308926E-02 (-0.7677551E-05) number of electron 184.0000109 magnetization augmentation part 6.1462627 magnetization Broyden mixing: rms(total) = 0.16333E-02 rms(broyden)= 0.16327E-02 rms(prec ) = 0.19686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6489 7.4376 3.9159 2.3527 2.3527 1.4546 1.4546 1.1523 1.1523 0.9644 0.9644 0.9361 0.5019 0.5019 0.6602 0.6602 0.7852 0.7852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.48271335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38073484 PAW double counting = 19012.17864733 -18867.72790915 entropy T*S EENTRO = 0.04050191 eigenvalues EBANDS = -2132.56139945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30943342 eV energy without entropy = -383.34993534 energy(sigma->0) = -383.32293406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2234418E-02 (-0.1240061E-04) number of electron 184.0000109 magnetization augmentation part 6.1462170 magnetization Broyden mixing: rms(total) = 0.11539E-02 rms(broyden)= 0.11521E-02 rms(prec ) = 0.13451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6876 7.8088 4.2437 2.4891 2.4891 1.6055 1.6055 1.0890 1.0890 1.0887 1.0535 1.0535 0.5019 0.5019 0.6594 0.6594 0.8543 0.7921 0.7921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.69493230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37638563 PAW double counting = 19013.94910691 -18869.49843834 entropy T*S EENTRO = 0.04044101 eigenvalues EBANDS = -2132.34693519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31166784 eV energy without entropy = -383.35210885 energy(sigma->0) = -383.32514818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8308400E-03 (-0.3644729E-05) number of electron 184.0000109 magnetization augmentation part 6.1462304 magnetization Broyden mixing: rms(total) = 0.59427E-03 rms(broyden)= 0.59332E-03 rms(prec ) = 0.70944E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7216 8.1342 4.7683 2.5840 2.5840 1.4965 1.4965 1.4557 1.2436 1.2436 1.0199 1.0199 0.5019 0.5019 0.9038 0.9038 0.6598 0.6598 0.7668 0.7668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.78694535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37575430 PAW double counting = 19013.31812377 -18868.86718089 entropy T*S EENTRO = 0.04046425 eigenvalues EBANDS = -2132.25541919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31249868 eV energy without entropy = -383.35296294 energy(sigma->0) = -383.32598677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4010244E-03 (-0.1075692E-05) number of electron 184.0000109 magnetization augmentation part 6.1462133 magnetization Broyden mixing: rms(total) = 0.63008E-03 rms(broyden)= 0.62876E-03 rms(prec ) = 0.71010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7708 8.4182 5.1757 2.9891 2.5481 1.7905 1.7905 1.3294 1.3294 1.1387 1.1387 1.0305 1.0305 0.9896 0.5019 0.5019 0.6596 0.6596 0.8472 0.7730 0.7730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.81938666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37550215 PAW double counting = 19013.01293404 -18868.56216002 entropy T*S EENTRO = 0.04044820 eigenvalues EBANDS = -2132.22294185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31289971 eV energy without entropy = -383.35334790 energy(sigma->0) = -383.32638244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2242763E-03 (-0.9595913E-06) number of electron 184.0000109 magnetization augmentation part 6.1462197 magnetization Broyden mixing: rms(total) = 0.29846E-03 rms(broyden)= 0.29760E-03 rms(prec ) = 0.34337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7901 8.4444 5.6755 3.0443 2.5668 2.1201 2.1201 1.2257 1.2257 1.2442 1.2442 1.0018 1.0018 0.5019 0.5019 0.6598 0.6598 1.0476 0.9174 0.8531 0.7677 0.7677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.84643845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37548131 PAW double counting = 19012.57767650 -18868.12687953 entropy T*S EENTRO = 0.04046010 eigenvalues EBANDS = -2132.19612834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31312398 eV energy without entropy = -383.35358408 energy(sigma->0) = -383.32661068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9194880E-04 (-0.3939612E-06) number of electron 184.0000109 magnetization augmentation part 6.1462151 magnetization Broyden mixing: rms(total) = 0.21539E-03 rms(broyden)= 0.21493E-03 rms(prec ) = 0.24593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7574 8.5017 5.7642 3.0431 2.6208 1.9097 1.9097 1.5723 1.2753 1.2753 1.0133 1.0133 1.1088 1.1088 0.5019 0.5019 0.6598 0.6598 0.9176 0.9176 0.8544 0.7663 0.7663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.85346450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37532242 PAW double counting = 19012.54518645 -18868.09449265 entropy T*S EENTRO = 0.04045534 eigenvalues EBANDS = -2132.18892743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31321593 eV energy without entropy = -383.35367128 energy(sigma->0) = -383.32670105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2592934E-04 (-0.1127637E-06) number of electron 184.0000109 magnetization augmentation part 6.1462157 magnetization Broyden mixing: rms(total) = 0.16684E-03 rms(broyden)= 0.16680E-03 rms(prec ) = 0.19286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7952 8.5461 5.9256 3.3332 2.6335 2.1370 2.1370 1.6144 1.3311 1.3311 1.2410 1.2410 1.0370 1.0370 0.5019 0.5019 0.6598 0.6598 1.0873 1.0231 0.8877 0.8877 0.7677 0.7677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.85799286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37523293 PAW double counting = 19012.51864191 -18868.06794779 entropy T*S EENTRO = 0.04045147 eigenvalues EBANDS = -2132.18433195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31324186 eV energy without entropy = -383.35369333 energy(sigma->0) = -383.32672568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4346896E-04 (-0.1592153E-06) number of electron 184.0000109 magnetization augmentation part 6.1462171 magnetization Broyden mixing: rms(total) = 0.84084E-04 rms(broyden)= 0.83471E-04 rms(prec ) = 0.97883E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8401 8.7347 6.5093 4.1213 2.5157 2.4111 2.0735 2.0735 1.3121 1.3121 1.1692 1.1611 1.1611 1.0523 1.0523 0.5019 0.5019 0.6598 0.6598 0.9848 0.9848 0.7688 0.7688 0.8365 0.8365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.86853244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37525689 PAW double counting = 19012.46459565 -18868.01388181 entropy T*S EENTRO = 0.04043774 eigenvalues EBANDS = -2132.17386578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31328533 eV energy without entropy = -383.35372307 energy(sigma->0) = -383.32676458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1229708E-04 (-0.6044627E-07) number of electron 184.0000109 magnetization augmentation part 6.1462162 magnetization Broyden mixing: rms(total) = 0.70771E-04 rms(broyden)= 0.70755E-04 rms(prec ) = 0.79223E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8012 8.7626 6.5207 4.1360 2.5093 2.5093 1.9291 1.9291 1.3257 1.3257 1.3783 1.0978 1.0978 1.1356 1.1356 0.5019 0.5019 0.9699 0.9699 0.6598 0.6598 0.8403 0.8065 0.8065 0.7607 0.7607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.87442789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37531869 PAW double counting = 19012.45270961 -18868.00199537 entropy T*S EENTRO = 0.04043641 eigenvalues EBANDS = -2132.16804350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31329763 eV energy without entropy = -383.35373404 energy(sigma->0) = -383.32677643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3412188E-05 (-0.1958341E-07) number of electron 184.0000109 magnetization augmentation part 6.1462162 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14582.62099884 -Hartree energ DENC = -20940.87513171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37533282 PAW double counting = 19012.47360546 -18868.02288714 entropy T*S EENTRO = 0.04043612 eigenvalues EBANDS = -2132.16736103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31330104 eV energy without entropy = -383.35373716 energy(sigma->0) = -383.32677975 -------------------------------------------------------------------------------------------------------- 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 -57.5339 2 -57.4056 3 -57.9494 4 -57.6931 5 -57.4743 6 -58.0244 7 -93.0221 8 -93.4774 9 -92.9480 10 -92.7208 11 -92.7293 12 -93.1753 13 -93.6018 14 -93.1774 15 -92.7786 16 -92.8847 17 -79.3709 18 -79.6520 19 -80.3992 20 -80.2065 21 -79.5629 22 -79.8933 23 -80.4903 24 -80.3110 25 -71.9020 26 -72.1623 27 -72.1559 28 -71.9681 29 -72.4621 30 -72.1975 31 -41.6811 32 -41.5757 33 -43.4308 34 -41.2047 35 -41.1667 36 -41.2632 37 -41.7431 38 -41.7813 39 -41.7110 40 -44.7473 41 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----------------------------------------------------------------------------------- 6.42941 10.53984 4.85596 -0.125770 0.014771 0.000798 7.98370 7.92484 4.14803 -0.049023 -0.033506 -0.024448 4.08268 9.11102 3.38441 -0.035241 -0.010186 -0.010902 19.54866 12.82249 7.32463 -0.094778 -0.075674 -0.018400 16.72609 11.63055 7.62153 0.015538 -0.377084 -0.083232 17.89951 15.51636 7.31297 0.037963 -0.009714 -0.011599 8.03118 9.78683 4.23444 0.105225 0.036989 0.118746 5.02613 10.70621 3.65091 -0.009965 0.018430 -0.002058 10.74327 10.78295 5.37421 0.116153 0.045978 -0.094379 13.32554 9.44598 5.22536 0.123016 -0.015950 0.199628 11.19740 8.42469 7.24907 0.000728 0.077970 -0.100856 18.34024 11.52671 6.70417 -0.256018 0.219852 -0.179047 19.35500 14.54157 6.63433 -0.076444 -0.025448 0.029164 19.13496 8.44413 6.55975 -0.079641 -0.178318 -0.235360 17.15687 6.42957 5.50054 0.003176 -0.154514 -0.432814 17.00841 7.33659 8.41901 -0.286707 -0.325784 -0.521790 8.41759 10.40774 2.75269 -0.033168 0.040888 -0.033304 9.19783 10.23700 5.32008 -0.306994 -0.089108 -0.061914 5.74883 11.24382 2.23756 0.044651 -0.054204 0.093881 3.95881 11.91196 4.08628 0.042470 0.011015 -0.046409 18.00850 11.70635 5.08444 0.167455 0.002025 0.088255 18.91138 10.01359 6.97935 0.111244 -0.043514 0.073712 19.20045 14.30242 4.98551 0.043478 -0.012043 -0.044438 20.75448 15.41535 6.84259 0.089718 0.225259 0.095874 11.75510 9.48700 5.96219 -0.000673 -0.095569 0.002637 10.34048 9.19678 8.52715 -0.103806 -0.020455 -0.037732 13.75360 11.11730 5.10583 0.578023 -0.102486 -0.283486 17.74686 7.41792 6.81191 0.154919 0.301278 0.475518 18.05958 7.71081 9.70889 0.762897 0.109790 0.492427 18.18575 5.16105 4.91636 -0.176110 0.352174 -0.081478 6.08416 9.97592 5.73952 -0.005812 0.003030 0.002044 6.67517 11.55717 5.21034 0.002422 -0.018235 -0.012654 7.67109 10.85458 2.30179 0.008988 -0.014277 -0.004859 7.82050 7.45955 5.13074 -0.000408 0.009149 0.022613 8.93165 7.53912 3.74511 0.023473 0.002557 -0.001456 7.18035 7.59387 3.47148 0.003882 -0.027510 0.003027 3.28680 9.24209 2.63433 0.003710 -0.017970 0.009863 3.61318 8.76760 4.32073 0.000298 -0.000123 -0.022276 4.74354 8.30354 3.03373 0.000564 0.026849 0.001249 5.18415 11.69946 1.59620 -0.051121 0.047290 -0.067871 3.11214 11.64420 4.47089 -0.069244 -0.012744 0.026451 11.22682 11.18873 4.02493 -0.136785 -0.014315 0.026093 10.76078 11.94983 6.31155 0.004691 -0.039264 -0.028047 14.20685 8.59401 6.08439 0.014448 -0.076780 0.020731 13.39636 8.89969 3.83724 -0.092865 -0.018344 -0.030800 10.25664 7.42377 6.67654 -0.041090 -0.056053 0.005579 12.39728 7.76235 7.82858 0.046103 -0.001059 -0.014767 9.38974 9.52119 8.36468 -0.005802 -0.013008 -0.004842 10.81355 9.80873 9.18450 0.081316 0.043599 0.048625 14.65967 11.33961 4.68234 -0.161109 0.091003 -0.039979 13.63825 11.65955 5.95222 0.055349 0.214117 0.325306 19.39158 12.84716 8.41536 0.091818 0.084028 0.085446 20.59498 12.51465 7.16212 -0.018744 -0.017725 -0.070323 18.42332 12.49054 4.66816 -0.036473 -0.009253 0.068701 16.81333 11.59521 8.71579 0.036635 0.001423 0.014406 16.18925 10.72482 7.29196 -0.246148 0.105117 0.131779 16.14165 12.50621 7.33251 -0.151288 0.188428 -0.020562 17.86691 16.52463 6.87169 0.028822 0.009504 -0.023876 17.95472 15.63737 8.40538 0.030018 -0.018526 0.035028 16.93618 15.03638 7.08753 0.016577 -0.070042 -0.020837 19.42108 15.04123 4.39642 -0.008096 0.007958 0.018721 20.76715 16.07873 7.55282 0.012813 -0.069911 -0.113682 19.45423 8.34290 5.09904 0.033178 -0.003023 0.061042 20.30086 8.01486 7.37380 0.062309 -0.107927 0.043910 15.90302 5.79033 5.99422 0.009265 0.029515 0.028306 16.90831 7.28886 4.29660 0.019355 -0.075466 0.135408 15.88125 8.30174 8.53406 -0.025740 0.060450 -0.010508 16.49940 5.93476 8.58714 0.079420 0.127816 -0.001924 18.24576 8.68601 9.95382 -0.077336 -0.211202 -0.042686 18.88252 7.13341 9.92478 -0.377344 0.221567 -0.113976 18.92155 5.38191 4.24974 0.002802 -0.002952 0.006213 18.45632 4.39036 5.51220 0.074831 -0.210557 0.158389 ----------------------------------------------------------------------------------- total drift: 0.013073 -0.028862 0.016310 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3133010380 eV energy without entropy= -383.3537371617 energy(sigma->0) = -383.32677975 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.181 2 0.672 1.506 0.017 2.195 3 0.672 1.503 0.017 2.192 4 0.672 1.495 0.013 2.180 5 0.673 1.512 0.017 2.203 6 0.671 1.503 0.017 2.191 7 0.668 0.964 0.335 1.966 8 0.673 0.960 0.318 1.951 9 0.679 0.967 0.273 1.919 10 0.682 0.989 0.240 1.911 11 0.679 0.982 0.236 1.897 12 0.667 0.965 0.338 1.970 13 0.672 0.959 0.319 1.950 14 0.673 0.964 0.275 1.912 15 0.678 0.978 0.236 1.892 16 0.680 0.982 0.238 1.900 17 1.244 2.950 0.010 4.204 18 1.237 2.973 0.005 4.216 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.946 0.010 4.199 22 1.234 2.983 0.005 4.221 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.973 2.200 0.006 3.179 26 0.963 2.238 0.014 3.215 27 0.972 2.226 0.015 3.213 28 0.974 2.192 0.006 3.172 29 0.963 2.235 0.014 3.211 30 0.964 2.235 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.155 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 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.159 0.004 0.000 0.163 51 0.163 0.004 0.000 0.168 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.160 0.002 0.000 0.163 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.164 59 0.162 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 0.154 0.006 0.000 0.160 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.151 69 0.159 0.004 0.000 0.163 70 0.158 0.004 0.000 0.162 71 0.161 0.004 0.000 0.165 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.12 55.81 3.05 91.97 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 697.884 User time (sec): 626.080 System time (sec): 71.804 Elapsed time (sec): 697.550 Maximum memory used (kb): 1290664. Average memory used (kb): N/A Minor page faults: 400303 Major page faults: 0 Voluntary context switches: 11708