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 13:21:26 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 0.206 0.528 0.317- 31 1.11 32 1.12 8 1.87 7 1.90 2 0.260 0.401 0.260- 36 1.09 35 1.10 34 1.10 7 1.86 3 0.128 0.457 0.214- 38 1.11 39 1.12 37 1.12 8 1.89 4 0.639 0.633 0.500- 52 1.13 53 1.13 13 1.88 12 2.00 5 0.535 0.579 0.452- 51 0.64 55 1.19 27 1.34 12 2.02 6 0.603 0.773 0.505- 58 1.09 60 1.11 59 1.12 13 1.84 7 0.260 0.494 0.272- 18 1.70 17 1.71 2 1.86 1 1.90 8 0.160 0.537 0.233- 20 1.68 19 1.69 1 1.87 3 1.89 9 0.354 0.538 0.347- 43 1.49 42 1.57 18 1.68 25 1.78 10 0.452 0.481 0.374- 45 1.56 25 1.84 27 2.08 11 0.367 0.424 0.476- 47 1.44 46 1.49 26 1.69 25 1.83 12 0.601 0.568 0.432- 22 1.66 21 1.89 4 2.00 5 2.02 13 0.647 0.720 0.457- 24 1.65 23 1.66 6 1.84 4 1.88 14 0.642 0.418 0.443- 63 1.46 64 1.48 28 1.71 22 1.73 15 0.579 0.316 0.379- 65 1.45 66 1.47 28 1.75 30 1.76 16 0.575 0.369 0.571- 67 1.53 68 1.54 29 1.64 28 1.72 17 0.277 0.542 0.184- 33 1.07 7 1.71 18 0.302 0.505 0.346- 9 1.68 7 1.70 19 0.186 0.561 0.138- 40 0.93 8 1.69 20 0.124 0.600 0.249- 41 0.93 8 1.68 21 0.626 0.575 0.316- 54 1.14 12 1.89 22 0.621 0.496 0.472- 12 1.66 14 1.73 23 0.639 0.714 0.348- 61 1.01 13 1.66 24 0.697 0.752 0.474- 62 1.07 13 1.65 25 0.392 0.480 0.393- 9 1.78 11 1.83 10 1.84 26 0.339 0.466 0.556- 49 1.00 48 1.02 11 1.69 27 0.498 0.549 0.423- 56 0.40 51 1.16 5 1.34 10 2.08 28 0.598 0.365 0.467- 14 1.71 16 1.72 15 1.75 29 0.608 0.383 0.656- 69 1.05 70 1.06 16 1.64 30 0.616 0.254 0.344- 72 1.01 71 1.04 15 1.76 31 0.194 0.497 0.374- 1 1.11 32 0.212 0.580 0.343- 1 1.12 33 0.248 0.547 0.145- 17 1.07 34 0.256 0.381 0.328- 2 1.10 35 0.292 0.384 0.234- 2 1.10 36 0.233 0.382 0.218- 2 1.09 37 0.101 0.460 0.163- 3 1.12 38 0.114 0.436 0.275- 3 1.11 39 0.153 0.420 0.188- 3 1.12 40 0.169 0.583 0.094- 19 0.93 41 0.097 0.595 0.279- 20 0.93 42 0.370 0.558 0.251- 9 1.57 43 0.353 0.599 0.404- 9 1.49 44 0.468 0.405 0.422- 45 0.454 0.491 0.271- 10 1.56 46 0.336 0.378 0.428- 11 1.49 47 0.406 0.390 0.511- 11 1.44 48 0.307 0.480 0.546- 26 1.02 49 0.358 0.490 0.600- 26 1.00 50 0.496 0.590 0.319- 51 0.522 0.565 0.480- 5 0.64 55 0.75 27 1.16 52 0.641 0.635 0.575- 4 1.13 53 0.669 0.602 0.484- 4 1.13 54 0.630 0.631 0.316- 21 1.14 55 0.532 0.547 0.519- 51 0.75 5 1.19 56 0.498 0.566 0.407- 27 0.40 57 0.532 0.645 0.467- 58 0.603 0.822 0.473- 6 1.09 59 0.604 0.777 0.579- 6 1.12 60 0.573 0.746 0.485- 6 1.11 61 0.654 0.751 0.313- 23 1.01 62 0.699 0.796 0.514- 24 1.07 63 0.655 0.415 0.349- 14 1.46 64 0.681 0.402 0.498- 14 1.48 65 0.538 0.285 0.412- 15 1.45 66 0.572 0.359 0.301- 15 1.47 67 0.538 0.422 0.572- 16 1.53 68 0.554 0.299 0.586- 16 1.54 69 0.617 0.431 0.678- 29 1.05 70 0.636 0.354 0.671- 29 1.06 71 0.642 0.269 0.302- 30 1.04 72 0.628 0.222 0.392- 30 1.01 ----------------------------------------------------------------------------- | | | 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) 0.205854910 0.528425610 0.317286410 0.259563070 0.400735260 0.259770550 0.128368840 0.457097420 0.213574460 0.638768350 0.632734330 0.500279010 0.535407520 0.579079130 0.452027750 0.603359420 0.773257550 0.504844210 0.260156080 0.493521900 0.271686650 0.160153920 0.537357940 0.233013610 0.353588270 0.538412210 0.346961620 0.452163060 0.480547780 0.374182620 0.367402700 0.423656010 0.476234710 0.601437160 0.567697920 0.432472540 0.647158580 0.719963700 0.457354760 0.641598310 0.418350810 0.443329210 0.578789320 0.316326810 0.379119480 0.574509670 0.368756290 0.571101130 0.277208430 0.542155220 0.184427150 0.302137220 0.505209780 0.345826570 0.185587380 0.560821840 0.137631790 0.123698240 0.600195690 0.249454870 0.625787150 0.574649870 0.316288960 0.621053540 0.496073190 0.472374170 0.639411140 0.713806520 0.348026460 0.697329560 0.751810730 0.474063290 0.391694700 0.479835200 0.393490880 0.339145910 0.465543570 0.555789900 0.498189240 0.549309510 0.423101130 0.598485340 0.365023530 0.467319840 0.607670980 0.383463910 0.656121710 0.616226980 0.253626500 0.344424130 0.194218410 0.497118680 0.374062940 0.212267300 0.580129560 0.342568420 0.247643950 0.547260320 0.145409230 0.256034130 0.380972650 0.328018260 0.292028350 0.384041490 0.233818070 0.232747080 0.382185370 0.217934050 0.101271000 0.460479620 0.162547190 0.113668340 0.436044160 0.275439080 0.153435890 0.420318720 0.188434490 0.169084020 0.582520560 0.094213060 0.096679580 0.594658140 0.279365870 0.370044550 0.558006630 0.251108930 0.352637170 0.599403550 0.403986780 0.467877010 0.404632650 0.421998980 0.454096960 0.491084890 0.271422160 0.335919070 0.378286610 0.428479730 0.405920020 0.390095970 0.511332700 0.306909910 0.479866300 0.546453500 0.358125410 0.489585280 0.600354980 0.496420730 0.589709200 0.318604700 0.522079950 0.565262830 0.480277580 0.641426540 0.635444080 0.575456890 0.669423590 0.601912370 0.483737330 0.630147520 0.631361950 0.316204030 0.532424530 0.547285420 0.519033530 0.498248930 0.565642630 0.407164580 0.532189120 0.645294550 0.466933570 0.602895010 0.822432930 0.472785670 0.604020640 0.777442500 0.579009950 0.572723070 0.745847920 0.485386660 0.653532310 0.751096340 0.312787760 0.699157320 0.795980120 0.513812810 0.654733980 0.415031060 0.349402420 0.681325280 0.402306830 0.497743590 0.538334370 0.284844850 0.411652820 0.571533190 0.359279170 0.300998620 0.537826060 0.422225530 0.571619600 0.553938550 0.299092860 0.585525230 0.617126360 0.431000500 0.678100620 0.636168990 0.353776820 0.671096000 0.641717320 0.268820570 0.302377170 0.627771710 0.222075430 0.391569010 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) 0.20585491 0.52842561 0.31728641 0.25956307 0.40073526 0.25977055 0.12836884 0.45709742 0.21357446 0.63876835 0.63273433 0.50027901 0.53540752 0.57907913 0.45202775 0.60335942 0.77325755 0.50484421 0.26015608 0.49352190 0.27168665 0.16015392 0.53735794 0.23301361 0.35358827 0.53841221 0.34696162 0.45216306 0.48054778 0.37418262 0.36740270 0.42365601 0.47623471 0.60143716 0.56769792 0.43247254 0.64715858 0.71996370 0.45735476 0.64159831 0.41835081 0.44332921 0.57878932 0.31632681 0.37911948 0.57450967 0.36875629 0.57110113 0.27720843 0.54215522 0.18442715 0.30213722 0.50520978 0.34582657 0.18558738 0.56082184 0.13763179 0.12369824 0.60019569 0.24945487 0.62578715 0.57464987 0.31628896 0.62105354 0.49607319 0.47237417 0.63941114 0.71380652 0.34802646 0.69732956 0.75181073 0.47406329 0.39169470 0.47983520 0.39349088 0.33914591 0.46554357 0.55578990 0.49818924 0.54930951 0.42310113 0.59848534 0.36502353 0.46731984 0.60767098 0.38346391 0.65612171 0.61622698 0.25362650 0.34442413 0.19421841 0.49711868 0.37406294 0.21226730 0.58012956 0.34256842 0.24764395 0.54726032 0.14540923 0.25603413 0.38097265 0.32801826 0.29202835 0.38404149 0.23381807 0.23274708 0.38218537 0.21793405 0.10127100 0.46047962 0.16254719 0.11366834 0.43604416 0.27543908 0.15343589 0.42031872 0.18843449 0.16908402 0.58252056 0.09421306 0.09667958 0.59465814 0.27936587 0.37004455 0.55800663 0.25110893 0.35263717 0.59940355 0.40398678 0.46787701 0.40463265 0.42199898 0.45409696 0.49108489 0.27142216 0.33591907 0.37828661 0.42847973 0.40592002 0.39009597 0.51133270 0.30690991 0.47986630 0.54645350 0.35812541 0.48958528 0.60035498 0.49642073 0.58970920 0.31860470 0.52207995 0.56526283 0.48027758 0.64142654 0.63544408 0.57545689 0.66942359 0.60191237 0.48373733 0.63014752 0.63136195 0.31620403 0.53242453 0.54728542 0.51903353 0.49824893 0.56564263 0.40716458 0.53218912 0.64529455 0.46693357 0.60289501 0.82243293 0.47278567 0.60402064 0.77744250 0.57900995 0.57272307 0.74584792 0.48538666 0.65353231 0.75109634 0.31278776 0.69915732 0.79598012 0.51381281 0.65473398 0.41503106 0.34940242 0.68132528 0.40230683 0.49774359 0.53833437 0.28484485 0.41165282 0.57153319 0.35927917 0.30099862 0.53782606 0.42222553 0.57161960 0.55393855 0.29909286 0.58552523 0.61712636 0.43100050 0.67810062 0.63616899 0.35377682 0.67109600 0.64171732 0.26882057 0.30237717 0.62777171 0.22207543 0.39156901 position of ions in cartesian coordinates (Angst): 6.17564730 10.56851220 4.75929615 7.78689210 8.01470520 3.89655825 3.85106520 9.14194840 3.20361690 19.16305050 12.65468660 7.50418515 16.06222560 11.58158260 6.78041625 18.10078260 15.46515100 7.57266315 7.80468240 9.87043800 4.07529975 4.80461760 10.74715880 3.49520415 10.60764810 10.76824420 5.20442430 13.56489180 9.61095560 5.61273930 11.02208100 8.47312020 7.14352065 18.04311480 11.35395840 6.48708810 19.41475740 14.39927400 6.86032140 19.24794930 8.36701620 6.64993815 17.36367960 6.32653620 5.68679220 17.23529010 7.37512580 8.56651695 8.31625290 10.84310440 2.76640725 9.06411660 10.10419560 5.18739855 5.56762140 11.21643680 2.06447685 3.71094720 12.00391380 3.74182305 18.77361450 11.49299740 4.74433440 18.63160620 9.92146380 7.08561255 19.18233420 14.27613040 5.22039690 20.91988680 15.03621460 7.11094935 11.75084100 9.59670400 5.90236320 10.17437730 9.31087140 8.33684850 14.94567720 10.98619020 6.34651695 17.95456020 7.30047060 7.00979760 18.23012940 7.66927820 9.84182565 18.48680940 5.07253000 5.16636195 5.82655230 9.94237360 5.61094410 6.36801900 11.60259120 5.13852630 7.42931850 10.94520640 2.18113845 7.68102390 7.61945300 4.92027390 8.76085050 7.68082980 3.50727105 6.98241240 7.64370740 3.26901075 3.03813000 9.20959240 2.43820785 3.41005020 8.72088320 4.13158620 4.60307670 8.40637440 2.82651735 5.07252060 11.65041120 1.41319590 2.90038740 11.89316280 4.19048805 11.10133650 11.16013260 3.76663395 10.57911510 11.98807100 6.05980170 14.03631030 8.09265300 6.32998470 13.62290880 9.82169780 4.07133240 10.07757210 7.56573220 6.42719595 12.17760060 7.80191940 7.66999050 9.20729730 9.59732600 8.19680250 10.74376230 9.79170560 9.00532470 14.89262190 11.79418400 4.77907050 15.66239850 11.30525660 7.20416370 19.24279620 12.70888160 8.63185335 20.08270770 12.03824740 7.25605995 18.90442560 12.62723900 4.74306045 15.97273590 10.94570840 7.78550295 14.94746790 11.31285260 6.10746870 15.96567360 12.90589100 7.00400355 18.08685030 16.44865860 7.09178505 18.12061920 15.54885000 8.68514925 17.18169210 14.91695840 7.28079990 19.60596930 15.02192680 4.69181640 20.97471960 15.91960240 7.70719215 19.64201940 8.30062120 5.24103630 20.43975840 8.04613660 7.46615385 16.15003110 5.69689700 6.17479230 17.14599570 7.18558340 4.51497930 16.13478180 8.44451060 8.57429400 16.61815650 5.98185720 8.78287845 18.51379080 8.62001000 10.17150930 19.08506970 7.07553640 10.06644000 19.25151960 5.37641140 4.53565755 18.83315130 4.44150860 5.87353515 -------------------------------------------------------------------------------------------------------- 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 562998. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. 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 2380 Maximum index for augmentation-charges 1426 (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) : 0.1525551E+04 (-0.4434990E+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 = 14564.32193968 -Hartree energ DENC = -19994.34138882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87718288 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.08449871 eigenvalues EBANDS = -1115.24104542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1525.55113922 eV energy without entropy = 1525.46664050 energy(sigma->0) = 1525.52297298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1226833E+04 (-0.1154601E+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 = 14564.32193968 -Hartree energ DENC = -19994.34138882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87718288 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04600751 eigenvalues EBANDS = -2342.03552493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 298.71816850 eV energy without entropy = 298.67216099 energy(sigma->0) = 298.70283266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5937945E+03 (-0.5888731E+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 = 14564.32193968 -Hartree energ DENC = -19994.34138882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87718288 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2935.79561278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -295.07633105 eV energy without entropy = -295.08792686 energy(sigma->0) = -295.08019632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6876696E+02 (-0.6829817E+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 = 14564.32193968 -Hartree energ DENC = -19994.34138882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87718288 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -3004.56257011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.84328837 eV energy without entropy = -363.85488418 energy(sigma->0) = -363.84715364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1678058E+01 (-0.1669611E+01) number of electron 184.0000006 magnetization augmentation part 8.4679058 magnetization Broyden mixing: rms(total) = 0.49166E+01 rms(broyden)= 0.49121E+01 rms(prec ) = 0.50769E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -19994.34138882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.87718288 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -3006.24062797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.52134624 eV energy without entropy = -365.53294205 energy(sigma->0) = -365.52521151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5461077E+02 (-0.1649129E+02) number of electron 184.0000004 magnetization augmentation part 6.4103692 magnetization Broyden mixing: rms(total) = 0.22635E+01 rms(broyden)= 0.22626E+01 rms(prec ) = 0.22994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 1.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20437.58074473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.53514589 PAW double counting = 10074.38210605 -9928.98538189 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2528.83694306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -310.91057665 eV energy without entropy = -310.92217246 energy(sigma->0) = -310.91444192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2853282E+01 (-0.2275515E+01) number of electron 184.0000006 magnetization augmentation part 6.0981776 magnetization Broyden mixing: rms(total) = 0.10526E+01 rms(broyden)= 0.10518E+01 rms(prec ) = 0.10783E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1855 1.1855 1.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20567.85202301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.03991585 PAW double counting = 14960.79356988 -14816.11103382 entropy T*S EENTRO = 0.04935108 eigenvalues EBANDS = -2402.54072001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -308.05729476 eV energy without entropy = -308.10664584 energy(sigma->0) = -308.07374512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1292528E+01 (-0.2257450E+00) number of electron 184.0000007 magnetization augmentation part 6.1934411 magnetization Broyden mixing: rms(total) = 0.53013E+00 rms(broyden)= 0.53008E+00 rms(prec ) = 0.54908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 2.0106 1.0926 1.0926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20620.95306611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.86406724 PAW double counting = 16388.55410109 -16244.09206619 entropy T*S EENTRO = 0.01521106 eigenvalues EBANDS = -2350.71665887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.76476652 eV energy without entropy = -306.77997758 energy(sigma->0) = -306.76983687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6027646E+00 (-0.1163722E+00) number of electron 184.0000007 magnetization augmentation part 6.1675872 magnetization Broyden mixing: rms(total) = 0.14781E+00 rms(broyden)= 0.14774E+00 rms(prec ) = 0.16611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.2550 1.0432 1.0432 1.0331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20701.35683690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.91418806 PAW double counting = 17892.35205813 -17748.24675582 entropy T*S EENTRO = 0.04904329 eigenvalues EBANDS = -2273.43734393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.16200191 eV energy without entropy = -306.21104520 energy(sigma->0) = -306.17834967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1051947E+00 (-0.1546710E-01) number of electron 184.0000007 magnetization augmentation part 6.1591132 magnetization Broyden mixing: rms(total) = 0.78474E-01 rms(broyden)= 0.78445E-01 rms(prec ) = 0.96250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.2307 1.4711 1.0776 1.0776 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20728.82508853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85018778 PAW double counting = 18173.98066962 -18029.87244419 entropy T*S EENTRO = 0.04743449 eigenvalues EBANDS = -2246.80121160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.05680716 eV energy without entropy = -306.10424165 energy(sigma->0) = -306.07261866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3318921E-01 (-0.8222387E-02) number of electron 184.0000007 magnetization augmentation part 6.1545270 magnetization Broyden mixing: rms(total) = 0.61250E-01 rms(broyden)= 0.61207E-01 rms(prec ) = 0.75338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 2.1741 1.7480 1.0459 1.0459 0.8104 0.7278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20746.87000375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20838754 PAW double counting = 18195.71330037 -18051.53825525 entropy T*S EENTRO = 0.02981217 eigenvalues EBANDS = -2229.13050429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.02361795 eV energy without entropy = -306.05343012 energy(sigma->0) = -306.03355534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1014185E-01 (-0.3069318E-02) number of electron 184.0000007 magnetization augmentation part 6.1562500 magnetization Broyden mixing: rms(total) = 0.41642E-01 rms(broyden)= 0.41630E-01 rms(prec ) = 0.56736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.2478 2.2478 1.1341 1.1341 1.0051 1.0051 0.5137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20756.82099372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36946445 PAW double counting = 18181.80168309 -18037.60583228 entropy T*S EENTRO = 0.04438495 eigenvalues EBANDS = -2219.36582787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.01347610 eV energy without entropy = -306.05786106 energy(sigma->0) = -306.02827109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1037410E-01 (-0.2967927E-02) number of electron 184.0000007 magnetization augmentation part 6.1507854 magnetization Broyden mixing: rms(total) = 0.28177E-01 rms(broyden)= 0.28163E-01 rms(prec ) = 0.39140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 2.7955 2.5186 1.0558 1.0558 1.0812 1.0812 0.8606 0.4354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20773.77616931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63009771 PAW double counting = 18160.57148917 -18016.33895469 entropy T*S EENTRO = 0.02940407 eigenvalues EBANDS = -2202.68261423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.00310200 eV energy without entropy = -306.03250606 energy(sigma->0) = -306.01290335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1696441E-02 (-0.1311210E-02) number of electron 184.0000007 magnetization augmentation part 6.1519213 magnetization Broyden mixing: rms(total) = 0.16876E-01 rms(broyden)= 0.16871E-01 rms(prec ) = 0.24683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 2.8671 2.5301 1.1017 1.1017 1.1482 1.1482 1.1179 0.9057 0.4450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20788.98891759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82206462 PAW double counting = 18148.69729983 -18004.43118596 entropy T*S EENTRO = 0.03373747 eigenvalues EBANDS = -2187.70144208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.00479844 eV energy without entropy = -306.03853591 energy(sigma->0) = -306.01604426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1351974E-01 (-0.8068042E-03) number of electron 184.0000007 magnetization augmentation part 6.1507722 magnetization Broyden mixing: rms(total) = 0.11556E-01 rms(broyden)= 0.11549E-01 rms(prec ) = 0.17120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 3.4182 2.4473 1.6521 1.0914 1.0914 1.0356 1.0356 0.9126 0.9126 0.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20797.89881869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88994505 PAW double counting = 18144.58949616 -18000.31974194 entropy T*S EENTRO = 0.03200475 eigenvalues EBANDS = -2178.87484879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.01831818 eV energy without entropy = -306.05032293 energy(sigma->0) = -306.02898643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1228136E-01 (-0.2614102E-03) number of electron 184.0000007 magnetization augmentation part 6.1508690 magnetization Broyden mixing: rms(total) = 0.80147E-02 rms(broyden)= 0.80119E-02 rms(prec ) = 0.11432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5659 4.8143 2.5512 2.2773 1.0648 1.0648 1.0866 1.0866 0.9933 0.9933 0.8511 0.4418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20806.30295475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94490067 PAW double counting = 18136.37871446 -17992.10179890 entropy T*S EENTRO = 0.03370078 eigenvalues EBANDS = -2170.54680708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.03059954 eV energy without entropy = -306.06430032 energy(sigma->0) = -306.04183313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1030677E-01 (-0.3545662E-03) number of electron 184.0000007 magnetization augmentation part 6.1494880 magnetization Broyden mixing: rms(total) = 0.48878E-02 rms(broyden)= 0.48848E-02 rms(prec ) = 0.65253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6233 5.7309 2.6844 2.2824 1.0562 1.0562 1.2724 1.0783 1.0783 0.9678 0.9678 0.8626 0.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20813.36030438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98709258 PAW double counting = 18131.50928343 -17987.23074708 entropy T*S EENTRO = 0.03317992 eigenvalues EBANDS = -2163.54305606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.04090630 eV energy without entropy = -306.07408622 energy(sigma->0) = -306.05196628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7854304E-02 (-0.1063059E-03) number of electron 184.0000007 magnetization augmentation part 6.1495520 magnetization Broyden mixing: rms(total) = 0.37225E-02 rms(broyden)= 0.37194E-02 rms(prec ) = 0.47222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6058 5.8231 2.7563 2.2541 1.4470 1.0821 1.0821 1.1631 1.1631 1.0294 1.0294 0.8020 0.8020 0.4420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20815.48165180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98249190 PAW double counting = 18129.47819118 -17985.19842173 entropy T*S EENTRO = 0.03202619 eigenvalues EBANDS = -2161.42504162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.04876061 eV energy without entropy = -306.08078680 energy(sigma->0) = -306.05943601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6468866E-02 (-0.4632539E-04) number of electron 184.0000007 magnetization augmentation part 6.1497627 magnetization Broyden mixing: rms(total) = 0.35388E-02 rms(broyden)= 0.35376E-02 rms(prec ) = 0.42096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6788 6.6657 2.9355 2.3856 2.1305 1.0814 1.0814 0.9019 0.9019 1.1057 1.1057 0.9619 0.9619 0.8414 0.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20816.38473814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97722456 PAW double counting = 18132.28989075 -17988.01018333 entropy T*S EENTRO = 0.03095741 eigenvalues EBANDS = -2160.52202600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.05522948 eV energy without entropy = -306.08618689 energy(sigma->0) = -306.06554861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4377922E-02 (-0.2578698E-04) number of electron 184.0000007 magnetization augmentation part 6.1496907 magnetization Broyden mixing: rms(total) = 0.20875E-02 rms(broyden)= 0.20873E-02 rms(prec ) = 0.25626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7570 7.3275 3.6524 2.3219 2.3219 1.0153 1.0153 1.0703 1.0703 1.1990 1.1990 0.9298 0.9298 0.9302 0.9302 0.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.12833833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97349772 PAW double counting = 18135.11080341 -17990.83156622 entropy T*S EENTRO = 0.03102069 eigenvalues EBANDS = -2159.77866993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.05960740 eV energy without entropy = -306.09062809 energy(sigma->0) = -306.06994763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3231889E-02 (-0.3089260E-04) number of electron 184.0000007 magnetization augmentation part 6.1496028 magnetization Broyden mixing: rms(total) = 0.14090E-02 rms(broyden)= 0.14076E-02 rms(prec ) = 0.16246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7618 7.5406 3.9601 2.3672 2.2439 1.6197 0.9630 0.9630 1.0904 1.0904 0.4419 1.0781 1.0781 0.9326 0.9326 0.9975 0.8893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.40544542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96566114 PAW double counting = 18136.93733665 -17992.65839360 entropy T*S EENTRO = 0.03131691 eigenvalues EBANDS = -2159.49696023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06283929 eV energy without entropy = -306.09415620 energy(sigma->0) = -306.07327826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1180359E-02 (-0.6230849E-05) number of electron 184.0000007 magnetization augmentation part 6.1496388 magnetization Broyden mixing: rms(total) = 0.97902E-03 rms(broyden)= 0.97859E-03 rms(prec ) = 0.11182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7740 7.7354 4.2756 2.4313 2.4313 1.8817 1.0047 1.0047 1.1127 1.1127 0.4419 1.1512 1.1512 0.8407 0.8407 0.9525 0.9525 0.8380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.45313340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96325183 PAW double counting = 18137.74436483 -17993.46527422 entropy T*S EENTRO = 0.03136302 eigenvalues EBANDS = -2159.44823697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06401965 eV energy without entropy = -306.09538267 energy(sigma->0) = -306.07447399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5930199E-03 (-0.3566624E-05) number of electron 184.0000007 magnetization augmentation part 6.1496977 magnetization Broyden mixing: rms(total) = 0.86450E-03 rms(broyden)= 0.86409E-03 rms(prec ) = 0.95569E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7967 7.8187 4.8575 2.5425 2.5425 1.7802 0.9777 0.9777 0.4419 1.2267 1.2267 1.0737 1.0737 1.0302 1.0302 0.9505 0.9505 0.9199 0.9199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.48096643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96175224 PAW double counting = 18137.40243735 -17993.12297116 entropy T*S EENTRO = 0.03131335 eigenvalues EBANDS = -2159.41982329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06461267 eV energy without entropy = -306.09592602 energy(sigma->0) = -306.07505045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3139098E-03 (-0.1157543E-05) number of electron 184.0000007 magnetization augmentation part 6.1496395 magnetization Broyden mixing: rms(total) = 0.41728E-03 rms(broyden)= 0.41706E-03 rms(prec ) = 0.49624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8024 7.9796 5.0635 2.6713 2.6713 1.9217 1.4598 1.0047 1.0047 1.1436 1.1436 0.4419 1.0396 1.0396 0.9489 0.9489 1.0660 0.9528 0.8716 0.8716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.51534403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96132334 PAW double counting = 18137.03736377 -17992.75798009 entropy T*S EENTRO = 0.03115853 eigenvalues EBANDS = -2159.38509337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06492657 eV energy without entropy = -306.09608511 energy(sigma->0) = -306.07531275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1921535E-03 (-0.1026036E-05) number of electron 184.0000007 magnetization augmentation part 6.1495927 magnetization Broyden mixing: rms(total) = 0.30869E-03 rms(broyden)= 0.30842E-03 rms(prec ) = 0.36308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8138 8.0850 5.3585 2.7257 2.7257 1.7762 1.7762 1.1761 1.1761 1.0514 1.0514 1.1139 1.1139 0.4419 0.9757 0.9757 1.0023 1.0023 0.9156 0.9159 0.9159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.55295644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96140279 PAW double counting = 18136.50560264 -17992.22631011 entropy T*S EENTRO = 0.03118309 eigenvalues EBANDS = -2159.34768597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06511873 eV energy without entropy = -306.09630182 energy(sigma->0) = -306.07551309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1027340E-03 (-0.3098090E-06) number of electron 184.0000007 magnetization augmentation part 6.1495952 magnetization Broyden mixing: rms(total) = 0.16190E-03 rms(broyden)= 0.16187E-03 rms(prec ) = 0.21146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8678 8.4699 5.6833 3.3102 2.4670 2.1082 2.1082 1.0229 1.0229 1.1661 1.1661 0.4419 1.2274 1.2274 1.1349 1.1349 0.9209 0.9209 0.9748 0.9748 0.8706 0.8706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.57460993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96148425 PAW double counting = 18136.34069946 -17992.06139174 entropy T*S EENTRO = 0.03116287 eigenvalues EBANDS = -2159.32621164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06522146 eV energy without entropy = -306.09638433 energy(sigma->0) = -306.07560908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9964713E-04 (-0.5430930E-06) number of electron 184.0000007 magnetization augmentation part 6.1496352 magnetization Broyden mixing: rms(total) = 0.24671E-03 rms(broyden)= 0.24663E-03 rms(prec ) = 0.26433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8310 8.5059 5.8425 3.3614 2.4091 2.4091 1.7981 1.0575 1.0575 1.1009 1.1009 0.4419 1.1342 1.1342 1.2148 1.2148 0.9182 0.9182 1.0706 0.9309 0.9309 0.8654 0.8654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.60522249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96154774 PAW double counting = 18136.08683110 -17991.80752536 entropy T*S EENTRO = 0.03118855 eigenvalues EBANDS = -2159.29578592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06532111 eV energy without entropy = -306.09650966 energy(sigma->0) = -306.07571729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1432233E-04 (-0.1210769E-06) number of electron 184.0000007 magnetization augmentation part 6.1496279 magnetization Broyden mixing: rms(total) = 0.10639E-03 rms(broyden)= 0.10636E-03 rms(prec ) = 0.12606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8640 8.4965 6.1703 3.5909 2.5010 2.5010 1.7320 1.7320 1.3252 1.3252 1.0322 1.0322 1.1547 1.1547 0.4419 1.0483 1.0483 0.9464 0.9464 0.9764 0.9764 0.9995 0.8704 0.8704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.60895983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96164129 PAW double counting = 18136.12698326 -17991.84772840 entropy T*S EENTRO = 0.03118239 eigenvalues EBANDS = -2159.29209941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06533543 eV energy without entropy = -306.09651782 energy(sigma->0) = -306.07572956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3199570E-04 (-0.3142920E-06) number of electron 184.0000007 magnetization augmentation part 6.1495846 magnetization Broyden mixing: rms(total) = 0.26284E-03 rms(broyden)= 0.26270E-03 rms(prec ) = 0.27374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8396 8.5889 6.3273 3.7914 2.5070 2.5070 1.8491 1.8491 1.1465 1.1465 1.0451 1.0451 0.4419 1.1727 1.1727 0.9463 0.9463 1.0497 1.0497 1.0830 0.9406 0.9406 0.8865 0.8865 0.8314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.61765423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96182947 PAW double counting = 18136.25011695 -17991.97090691 entropy T*S EENTRO = 0.03119440 eigenvalues EBANDS = -2159.28359238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06536743 eV energy without entropy = -306.09656183 energy(sigma->0) = -306.07576556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7773418E-05 (-0.5650833E-07) number of electron 184.0000007 magnetization augmentation part 6.1495846 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14564.32193968 -Hartree energ DENC = -20817.61995062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96173715 PAW double counting = 18136.23597414 -17991.95671118 entropy T*S EENTRO = 0.03119697 eigenvalues EBANDS = -2159.28126694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -306.06537520 eV energy without entropy = -306.09657218 energy(sigma->0) = -306.07577419 -------------------------------------------------------------------------------------------------------- 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 -57.9306 2 -57.6516 3 -58.0767 4 -57.9536 5 -62.5275 6 -57.9715 7 -93.2969 8 -93.7755 9 -92.9480 10 -93.7818 11 -92.7431 12 -94.1611 13 -93.5114 14 -93.6304 15 -93.0331 16 -93.1670 17 -79.2679 18 -79.4701 19 -80.5491 20 -80.2796 21 -78.7935 22 -80.0791 23 -80.7072 24 -80.4394 25 -71.8233 26 -72.3645 27 -75.9924 28 -72.2895 29 -72.9008 30 -72.4071 31 -41.8633 32 -41.7262 33 -42.5463 34 -41.4680 35 -41.3614 36 -41.5903 37 -41.6624 38 -41.7551 39 -41.6797 40 -45.4649 41 -45.2121 42 -39.0969 43 -39.4896 44 -39.7201 45 -39.6102 46 -39.8434 47 -40.2440 48 -43.1267 49 -43.3303 50 -36.6476 51 -65.0084 52 -41.6320 53 -41.5168 54 -41.6005 55 -47.3088 56 -79.3867 57 -41.6396 58 -41.8570 59 -41.7352 60 -41.7733 61 -44.5840 62 -44.0310 63 -40.5636 64 -40.4540 65 -40.2755 66 -40.1908 67 -40.0694 68 -39.7330 69 -43.2870 70 -43.1762 71 -42.9329 72 -43.2230 E-fermi : -2.2642 XC(G=0): -1.0444 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -29.7155 2.00000 2 -25.2530 2.00000 3 -25.0833 2.00000 4 -24.6371 2.00000 5 -24.2873 2.00000 6 -23.9789 2.00000 7 -23.6220 2.00000 8 -22.9959 2.00000 9 -22.1114 2.00000 10 -21.9293 2.00000 11 -21.0425 2.00000 12 -20.5832 2.00000 13 -20.5635 2.00000 14 -20.0121 2.00000 15 -19.0122 2.00000 16 -17.3012 2.00000 17 -17.2514 2.00000 18 -16.7819 2.00000 19 -16.4605 2.00000 20 -16.4359 2.00000 21 -13.9690 2.00000 22 -13.8326 2.00000 23 -13.3181 2.00000 24 -13.2803 2.00000 25 -13.1555 2.00000 26 -12.9610 2.00000 27 -12.7713 2.00000 28 -12.7008 2.00000 29 -12.4422 2.00000 30 -12.2674 2.00000 31 -12.1191 2.00000 32 -11.9496 2.00000 33 -11.5693 2.00000 34 -11.4790 2.00000 35 -11.3538 2.00000 36 -11.1934 2.00000 37 -10.8518 2.00000 38 -10.6044 2.00000 39 -10.5682 2.00000 40 -10.2773 2.00000 41 -10.2536 2.00000 42 -10.1308 2.00000 43 -9.9314 2.00000 44 -9.8907 2.00000 45 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-0.00000 98 -0.5317 -0.00000 99 -0.3355 -0.00000 100 -0.2750 -0.00000 101 -0.2134 -0.00000 102 -0.0771 -0.00000 103 -0.0531 -0.00000 104 0.0672 -0.00000 105 0.1065 -0.00000 106 0.1315 -0.00000 107 0.2643 -0.00000 108 0.2774 -0.00000 109 0.3206 -0.00000 110 0.3465 -0.00000 111 0.3612 -0.00000 112 0.4530 -0.00000 113 0.5282 -0.00000 114 0.5705 -0.00000 115 0.5948 -0.00000 116 0.6054 -0.00000 117 0.6505 -0.00000 118 0.6809 -0.00000 119 0.7031 -0.00000 120 0.7359 -0.00000 121 0.7696 -0.00000 122 0.7762 -0.00000 123 0.8152 -0.00000 124 0.8409 -0.00000 125 0.8682 -0.00000 126 0.8849 -0.00000 127 0.9312 -0.00000 128 0.9507 -0.00000 129 0.9933 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.199 13.563 0.001 0.002 -0.001 -0.003 -0.008 0.004 13.563 18.035 0.001 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XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5330.30919 3934.59509 5299.40499 673.67690 -557.40866 1502.06153 Hartree 7157.15567 6080.52539 7579.93974 527.86797 -393.01358 1361.76889 E(xc) -722.45817 -723.09013 -723.48211 0.68906 -0.28917 0.49712 Local -14448.36351-11935.54720-14807.79952 -1174.58437 851.10656 -2856.91220 n-local -69.21870 -72.91337 -72.22410 -0.64699 -2.35807 1.40058 augment 10.06270 10.96090 10.78966 -0.68967 1.56078 -0.21106 Kinetic 2730.26990 2756.18525 2759.95593 -13.68378 24.37229 -15.34504 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.5198149 63.4786815 59.3473377 12.6291261 -76.0298364 -6.7401791 in kB 0.0925373 11.3004560 10.5649955 2.2482333 -13.5348089 -1.1998847 external PRESSURE = 7.3193296 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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1.701620 1.205773 0.193070 4.80462 10.74716 3.49520 -0.805439 0.234848 -0.447286 10.60765 10.76824 5.20442 0.536832 -0.068617 -0.938809 13.56489 9.61096 5.61274 -0.522393 -0.761116 -0.355459 11.02208 8.47312 7.14352 0.115074 0.952323 -2.070635 18.04311 11.35396 6.48709 2.244789 0.698378 -2.387539 19.41476 14.39927 6.86032 -0.284482 -0.669201 0.612909 19.24795 8.36702 6.64994 -0.725593 1.646127 0.661298 17.36368 6.32654 5.68679 0.946141 -0.648328 -0.213349 17.23529 7.37513 8.56652 -2.478840 -1.057722 -0.994675 8.31625 10.84310 2.76641 -3.106346 -0.949581 -0.721801 9.06412 10.10420 5.18740 0.106062 0.207373 -0.256937 5.56762 11.21644 2.06448 1.448657 -1.413764 2.170549 3.71095 12.00391 3.74182 2.255356 0.042962 -0.924803 18.77361 11.49300 4.74433 -1.222093 3.547919 3.457668 18.63161 9.92146 7.08561 0.102138 -0.958700 -0.550643 19.18233 14.27613 5.22040 0.773397 1.193931 -1.278050 20.91989 15.03621 7.11095 0.698467 2.868646 1.913054 11.75084 9.59670 5.90236 0.797333 -0.267347 0.512273 10.17438 9.31087 8.33685 -0.552708 -0.548841 -0.017095 14.94568 10.98619 6.34652 -5.258704 -280.365844 199.026190 17.95456 7.30047 7.00980 0.307765 -0.174692 -0.626411 18.23013 7.66928 9.84183 3.571910 0.835973 2.711666 18.48681 5.07253 5.16636 -0.174772 1.037731 -0.591187 5.82655 9.94237 5.61094 0.074750 0.228000 -0.239937 6.36802 11.60259 5.13853 0.051508 -0.450287 -0.077934 7.42932 10.94521 2.18114 2.247760 0.102815 1.280235 7.68102 7.61945 4.92027 -0.061677 -0.117251 -0.096056 8.76085 7.68083 3.50727 -0.099431 -0.024545 -0.043451 6.98241 7.64371 3.26901 -0.264874 -0.289394 -0.233822 3.03813 9.20959 2.43821 0.466060 0.116818 0.379977 3.41005 8.72088 4.13159 0.147382 0.128431 -0.228660 4.60308 8.40637 2.82652 -0.414492 0.142781 0.159083 5.07252 11.65041 1.41320 -1.403315 1.208277 -1.767513 2.90039 11.89316 4.19049 -1.682121 -0.393240 1.000864 11.10134 11.16013 3.76663 -0.415894 -0.350700 1.054127 10.57912 11.98807 6.05980 -0.125283 0.023570 0.024041 14.03631 8.09265 6.32998 -0.400849 2.363747 -1.017397 13.62291 9.82170 4.07133 0.290895 -0.657427 1.182275 10.07757 7.56573 6.42720 0.049074 -0.040884 0.127114 12.17760 7.80192 7.66999 0.675234 -0.590490 0.571103 9.20730 9.59733 8.19680 0.296809 0.222064 0.333346 10.74376 9.79171 9.00532 -0.199494 0.649059 0.644765 14.89262 11.79418 4.77907 -0.307200 0.897293 -1.763440 15.66240 11.30526 7.20416 -44.160532 -26.701361 46.916756 19.24280 12.70888 8.63185 -0.755543 -0.280168 -0.774987 20.08271 12.03825 7.25606 -0.367569 0.614923 0.062741 18.90443 12.62724 4.74306 -0.356695 -3.651492 -0.293636 15.97274 10.94571 7.78550 5.014316 0.307530 3.160679 14.94747 11.31285 6.10747 -5.901266 276.717682 -208.508263 15.96567 12.90589 7.00400 0.324232 -3.572268 -0.176397 18.08685 16.44866 7.09179 -0.153965 0.226444 0.126615 18.12062 15.54885 8.68515 -0.018684 0.064606 -0.556256 17.18169 14.91696 7.28080 -0.072799 0.354325 0.184162 19.60597 15.02193 4.69182 -0.690500 -1.224238 0.616126 20.97472 15.91960 7.70719 -0.267217 -2.925099 -1.929893 19.64202 8.30062 5.24104 -0.025120 0.009853 -0.458978 20.43976 8.04614 7.46615 0.126191 0.226861 0.227970 16.15003 5.69690 6.17479 -0.595882 -0.321528 0.165890 17.14600 7.18558 4.51498 -0.078424 0.151950 -0.308919 16.13478 8.44451 8.57429 0.383129 -0.267127 0.132970 16.61816 5.98186 8.78288 0.144580 0.661826 -0.114638 18.51379 8.62001 10.17151 -0.640828 -0.758963 -0.480246 19.08507 7.07554 10.06644 -1.527849 0.545848 -0.476394 19.25152 5.37641 4.53566 -0.495400 -0.302034 0.446616 18.83315 4.44151 5.87354 0.220953 -0.326647 0.229575 ----------------------------------------------------------------------------------- total drift: 0.053851 0.002831 -0.010814 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -306.0653752010 eV energy without entropy= -306.0965721753 energy(sigma->0) = -306.07577419 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.669 1.472 0.013 2.154 2 0.673 1.510 0.017 2.200 3 0.669 1.480 0.016 2.165 4 0.667 1.429 0.013 2.109 5 0.738 1.701 0.088 2.527 6 0.672 1.509 0.017 2.198 7 0.668 0.919 0.293 1.880 8 0.668 0.933 0.302 1.902 9 0.671 0.919 0.238 1.828 10 0.673 0.777 0.127 1.577 11 0.687 0.994 0.235 1.915 12 0.665 0.810 0.232 1.707 13 0.677 0.981 0.335 1.993 14 0.680 0.956 0.248 1.884 15 0.685 0.992 0.232 1.909 16 0.680 1.003 0.271 1.955 17 1.258 2.864 0.009 4.131 18 1.236 2.941 0.005 4.182 19 1.239 2.980 0.011 4.230 20 1.241 2.965 0.011 4.217 21 1.271 2.766 0.006 4.044 22 1.238 2.934 0.005 4.176 23 1.245 2.936 0.010 4.190 24 1.248 2.896 0.008 4.152 25 0.976 2.119 0.005 3.100 26 0.957 2.269 0.013 3.240 27 1.162 2.648 0.043 3.853 28 0.977 2.224 0.006 3.207 29 0.967 2.228 0.013 3.207 30 0.967 2.210 0.014 3.191 31 0.157 0.002 0.000 0.159 32 0.155 0.002 0.000 0.157 33 0.129 0.004 0.000 0.133 34 0.161 0.002 0.000 0.163 35 0.160 0.002 0.000 0.163 36 0.165 0.002 0.000 0.167 37 0.158 0.002 0.000 0.160 38 0.160 0.002 0.000 0.162 39 0.158 0.002 0.000 0.160 40 0.168 0.007 0.001 0.176 41 0.166 0.007 0.001 0.173 42 0.142 0.001 0.000 0.142 43 0.152 0.001 0.000 0.153 44 0.126 0.000 0.000 0.126 45 0.137 0.001 0.000 0.138 46 0.151 0.001 0.000 0.152 47 0.158 0.001 0.000 0.159 48 0.158 0.004 0.000 0.163 49 0.164 0.004 0.000 0.169 50 0.124 0.000 0.000 0.124 51 0.337 0.021 0.001 0.358 52 0.154 0.002 0.000 0.156 53 0.154 0.002 0.000 0.156 54 0.116 0.003 0.000 0.119 55 0.144 0.004 0.000 0.148 56 0.558 0.046 0.003 0.607 57 0.124 0.001 0.000 0.125 58 0.162 0.002 0.000 0.165 59 0.158 0.002 0.000 0.160 60 0.160 0.002 0.000 0.162 61 0.143 0.005 0.000 0.149 62 0.130 0.004 0.000 0.134 63 0.154 0.001 0.000 0.154 64 0.153 0.001 0.000 0.154 65 0.156 0.001 0.000 0.157 66 0.153 0.001 0.000 0.154 67 0.148 0.001 0.000 0.149 68 0.147 0.001 0.000 0.148 69 0.153 0.004 0.000 0.157 70 0.149 0.003 0.000 0.153 71 0.156 0.004 0.000 0.160 72 0.164 0.004 0.000 0.168 -------------------------------------------------- tot 33.75 55.52 2.85 92.12 total amount of memory used by VASP MPI-rank0 562998. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7966. 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): 703.875 User time (sec): 637.235 System time (sec): 66.640 Elapsed time (sec): 706.013 Maximum memory used (kb): 1292820. Average memory used (kb): N/A Minor page faults: 362440 Major page faults: 0 Voluntary context switches: 12251