vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.14 17:58:41 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_341_700_D2_0.02_e5_accurate PREC = Accurate ENCUT = 700 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | 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 !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mg 13Apr2007 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 non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 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 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_341_700_D2_0.02_e5_accurate 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 0.000 0.000 0.000- 25 2.06 27 2.06 29 2.07 31 2.07 33 2.07 35 2.07 2 0.000 0.000 0.500- 26 2.06 28 2.06 30 2.07 32 2.07 34 2.07 36 2.07 3 0.061 0.878 0.250- 46 2.06 45 2.06 42 2.06 41 2.06 37 2.11 38 2.11 4 0.939 0.122 0.750- 48 2.06 47 2.06 44 2.06 43 2.06 39 2.11 40 2.11 5 0.423 0.893 0.123- 13 1.48 21 1.49 9 1.50 17 1.50 6 0.684 0.893 0.377- 14 1.48 22 1.49 10 1.50 18 1.50 7 0.577 0.107 0.877- 15 1.48 23 1.49 11 1.50 19 1.50 8 0.316 0.107 0.623- 16 1.48 24 1.49 12 1.50 20 1.50 9 0.179 0.189 0.136- 5 1.50 10 0.632 0.189 0.364- 6 1.50 11 0.821 0.811 0.864- 7 1.50 12 0.368 0.811 0.636- 8 1.50 13 0.550 0.882 0.168- 5 1.48 14 0.568 0.882 0.332- 6 1.48 15 0.450 0.118 0.832- 7 1.48 16 0.432 0.118 0.668- 8 1.48 17 0.422 0.981 0.068- 5 1.50 18 0.596 0.981 0.432- 6 1.50 19 0.578 0.019 0.932- 7 1.50 20 0.404 0.019 0.568- 8 1.50 21 0.537 0.525 0.118- 5 1.49 22 0.938 0.525 0.382- 6 1.49 23 0.463 0.475 0.882- 7 1.49 24 0.062 0.475 0.618- 8 1.49 25 0.869 0.441 0.046- 49 0.99 53 0.99 1 2.06 26 0.689 0.441 0.454- 50 0.99 54 0.99 2 2.06 27 0.131 0.559 0.954- 51 0.99 55 0.99 1 2.06 28 0.311 0.559 0.546- 52 0.99 56 0.99 2 2.06 29 0.204 0.658 0.070- 61 0.99 57 0.99 1 2.07 30 0.137 0.658 0.430- 62 0.99 58 0.99 2 2.07 31 0.796 0.342 0.930- 63 0.99 59 0.99 1 2.07 32 0.863 0.342 0.570- 64 0.99 60 0.99 2 2.07 33 0.754 0.110 0.021- 69 0.98 65 0.98 1 2.07 34 0.136 0.110 0.479- 70 0.98 66 0.98 2 2.07 35 0.246 0.890 0.979- 71 0.98 67 0.98 1 2.07 36 0.864 0.890 0.521- 72 0.98 68 0.98 2 2.07 37 0.734 0.294 0.281- 73 0.99 77 1.00 3 2.11 38 0.972 0.294 0.219- 74 0.99 78 1.00 3 2.11 39 0.266 0.706 0.719- 75 0.99 79 1.00 4 2.11 40 0.028 0.706 0.781- 76 0.99 80 1.00 4 2.11 41 0.133 0.492 0.282- 85 0.99 81 0.99 3 2.06 42 0.375 0.492 0.218- 86 0.99 82 0.99 3 2.06 43 0.867 0.508 0.718- 87 0.99 83 0.99 4 2.06 44 0.625 0.508 0.782- 88 0.99 84 0.99 4 2.06 45 0.914 0.883 0.179- 89 0.98 93 0.99 3 2.06 46 0.204 0.883 0.321- 90 0.98 94 0.99 3 2.06 47 0.086 0.117 0.821- 91 0.98 95 0.99 4 2.06 48 0.796 0.117 0.679- 92 0.98 96 0.99 4 2.06 49 0.967 0.378 0.080- 25 0.99 50 0.655 0.378 0.420- 26 0.99 51 0.033 0.622 0.920- 27 0.99 52 0.345 0.622 0.580- 28 0.99 53 0.708 0.649 0.055- 25 0.99 54 0.644 0.649 0.445- 26 0.99 55 0.292 0.351 0.945- 27 0.99 56 0.356 0.351 0.555- 28 0.99 57 0.274 0.420 0.066- 29 0.99 58 0.307 0.420 0.434- 30 0.99 59 0.726 0.580 0.934- 31 0.99 60 0.693 0.580 0.566- 32 0.99 61 0.322 0.605 0.091- 29 0.99 62 0.073 0.605 0.409- 30 0.99 63 0.678 0.395 0.909- 31 0.99 64 0.927 0.395 0.591- 32 0.99 65 0.658 0.274 0.052- 33 0.98 66 0.068 0.274 0.448- 34 0.98 67 0.342 0.726 0.948- 35 0.98 68 0.932 0.726 0.552- 36 0.98 69 0.687 0.071 0.996- 33 0.98 70 0.242 0.071 0.504- 34 0.98 71 0.313 0.929 0.004- 35 0.98 72 0.758 0.929 0.496- 36 0.98 73 0.732 0.197 0.310- 37 0.99 74 0.071 0.197 0.190- 38 0.99 75 0.268 0.803 0.690- 39 0.99 76 0.929 0.803 0.810- 40 0.99 77 0.672 0.517 0.298- 37 1.00 78 0.812 0.517 0.202- 38 1.00 79 0.328 0.483 0.702- 39 1.00 80 0.188 0.483 0.798- 40 1.00 81 0.286 0.269 0.301- 41 0.99 82 0.445 0.269 0.199- 42 0.99 83 0.714 0.731 0.699- 43 0.99 84 0.555 0.731 0.801- 44 0.99 85 0.072 0.427 0.264- 41 0.99 86 0.500 0.427 0.236- 42 0.99 87 0.928 0.573 0.736- 43 0.99 88 0.500 0.573 0.764- 44 0.99 89 0.006 0.656 0.156- 45 0.98 90 0.338 0.656 0.344- 46 0.98 91 0.994 0.344 0.844- 47 0.98 92 0.662 0.344 0.656- 48 0.98 93 0.788 0.103 0.154- 45 0.99 94 0.109 0.103 0.346- 46 0.99 95 0.212 0.897 0.846- 47 0.99 96 0.891 0.897 0.654- 48 0.99 LATTYP: Found a base centered monoclinic cell. ALAT = 9.9065104651 B/A-ratio = 0.7271912330 C/A-ratio = 2.4400793593 COS(beta) = -0.1581980164 Lattice vectors: A1 = ( 4.9532317400, -3.6019637800, -0.0152538100) A2 = ( 4.9532317500, 3.6019637800, -0.0152538200) A3 = ( -3.7505469500, 0.0000000000, 23.8799383400) 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 base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry S_2 . The point group associated with its full space group is C_2h. 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 base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry S_2 . The point group associated with its full space group is C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 851.6891 direct lattice vectors reciprocal lattice vectors 9.906463490 0.000000000 -0.030507630 0.100993044 -0.138813167 0.015861815 4.953231750 3.601963780 -0.015253820 0.000000000 0.277626334 0.000000000 -3.750546950 0.000000000 23.879938340 0.000129023 0.000000000 0.041896419 length of vectors 9.906510465 6.124449406 24.172671709 0.172395730 0.277626334 0.041896618 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.061052430 0.877895140 0.250000000 0.938947570 0.122104860 0.750000000 0.423418100 0.893006300 0.123190430 0.683575600 0.893006300 0.376809570 0.576581900 0.106993700 0.876809570 0.316424400 0.106993700 0.623190430 0.178769980 0.188839550 0.135814150 0.632390480 0.188839550 0.364185850 0.821230020 0.811160450 0.864185850 0.367609520 0.811160450 0.635814150 0.549651630 0.882264170 0.167933580 0.568084200 0.882264170 0.332066420 0.450348370 0.117735830 0.832066420 0.431915800 0.117735830 0.667933580 0.422375600 0.981246570 0.067845840 0.596377830 0.981246570 0.432154160 0.577624400 0.018753430 0.932154160 0.403622170 0.018753430 0.567845840 0.536598050 0.525208970 0.118221020 0.938192980 0.525208970 0.381778980 0.463401950 0.474791030 0.881778980 0.061807020 0.474791030 0.618221020 0.869395150 0.441170390 0.045833630 0.689434460 0.441170390 0.454166370 0.130604850 0.558829610 0.954166370 0.310565540 0.558829610 0.545833630 0.204382380 0.658476800 0.069614800 0.137140830 0.658476800 0.430385200 0.795617620 0.341523200 0.930385200 0.862859170 0.341523200 0.569614800 0.754412690 0.109824850 0.020931900 0.135762450 0.109824850 0.479068100 0.245587310 0.890175150 0.979068100 0.864237550 0.890175150 0.520931900 0.733559940 0.294453050 0.280671870 0.971987010 0.294453050 0.219328130 0.266440060 0.705546950 0.719328130 0.028012990 0.705546950 0.780671870 0.133414400 0.491963030 0.281757110 0.374622570 0.491963030 0.218242890 0.866585600 0.508036970 0.718242890 0.625377430 0.508036970 0.781757110 0.913765790 0.882725590 0.178911600 0.203508620 0.882725590 0.321088400 0.086234210 0.117274410 0.821088400 0.796491380 0.117274410 0.678911600 0.966978000 0.377544420 0.079537520 0.655477580 0.377544420 0.420462480 0.033022000 0.622455580 0.920462480 0.344522420 0.622455580 0.579537520 0.707834260 0.648630460 0.055149390 0.643535280 0.648630460 0.444850610 0.292165740 0.351369540 0.944850610 0.356464720 0.351369540 0.555149390 0.273743150 0.419658070 0.066238290 0.306598790 0.419658070 0.433761710 0.726256850 0.580341930 0.933761710 0.693401210 0.580341930 0.566238290 0.322042450 0.605392510 0.090989810 0.072565050 0.605392510 0.409010190 0.677957550 0.394607490 0.909010190 0.927434950 0.394607490 0.590989810 0.657911390 0.273866470 0.051913460 0.068222140 0.273866470 0.448086540 0.342088610 0.726133530 0.948086540 0.931777860 0.726133530 0.551913460 0.687077000 0.071092540 0.995666800 0.241830460 0.071092540 0.504333200 0.312923000 0.928907460 0.004333200 0.758169540 0.928907460 0.495666800 0.731829050 0.197338510 0.309991210 0.070832430 0.197338510 0.190008790 0.268170950 0.802661490 0.690008790 0.929167570 0.802661490 0.809991210 0.671702860 0.516777660 0.298285210 0.811519480 0.516777660 0.201714790 0.328297140 0.483222340 0.701714790 0.188480520 0.483222340 0.798285210 0.286373920 0.269108160 0.301427050 0.444517920 0.269108160 0.198572950 0.713626080 0.730891840 0.698572950 0.555482080 0.730891840 0.801427050 0.072175050 0.427388240 0.263933630 0.500436710 0.427388240 0.236066370 0.927824950 0.572611760 0.736066370 0.499563290 0.572611760 0.763933630 0.005938210 0.656071500 0.156498030 0.337990280 0.656071500 0.343501970 0.994061790 0.343928500 0.843501970 0.662009720 0.343928500 0.656498030 0.788124880 0.102601630 0.154402720 0.109273500 0.102601630 0.345597280 0.211875120 0.897398370 0.845597280 0.890726500 0.897398370 0.654402720 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 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 4 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033664348 -0.046271056 0.005287272 0.333333333 -0.000000000 0.000000000 0.000000000 0.069406584 0.000000000 0.000000000 0.250000000 0.000000000 0.000129023 0.000000000 0.041896419 0.000000000 -0.000000000 1.000000000 Length of vectors 0.057465243 0.069406584 0.041896618 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 ----------------------------------------------------------------------------- | | | 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 !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- WARNING: IBZKPT: internal override: KBLOWUP is changed to .FALSE. ... skipping the blow-up phase ... Subroutine IBZKPT returns following result: =========================================== Found 7 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 -0.000000 2.000000 0.000000 0.250000 0.000000 2.000000 0.333333 0.250000 -0.000000 2.000000 -0.333333 0.250000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 -0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.033664 -0.046271 0.005287 2.000000 0.000000 0.069407 0.000000 2.000000 0.033664 0.023136 0.005287 2.000000 -0.033664 0.115678 -0.005287 2.000000 0.000000 0.138813 0.000000 1.000000 0.033664 0.092542 0.005287 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 7 k-points in BZ NKDIM = 7 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 96 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 51098 dimension x,y,z NGX = 90 NGY = 54 NGZ = 210 dimension x,y,z NGXF= 180 NGYF= 108 NGZF= 420 support grid NGXF= 180 NGYF= 108 NGZF= 420 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 15.10, 14.66, 14.44 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.21, 29.32, 28.89 a.u. SYSTEM = M6_341_700_D2_0.02_e5_accurate POSCAR = M6_341_700_D2_0.02_e5_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura 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 = 700.0 eV 51.45 Ry 7.17 a.u. 21.37 13.21 52.15*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 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= -0.224E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 320.0000 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 = 0; SIGMA = 0.05 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 8.87 59.87 Fermi-wavevector in a.u.,A,eV,Ry = 1.181312 2.232355 18.986890 1.395497 Thomas-Fermi vector in A = 2.317587 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 LIBXC = F Libxc 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 64 reciprocal 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) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 851.69 direct lattice vectors reciprocal lattice vectors 9.906463490 0.000000000 -0.030507630 0.100993044 -0.138813167 0.015861815 4.953231750 3.601963780 -0.015253820 0.000000000 0.277626334 0.000000000 -3.750546950 0.000000000 23.879938340 0.000129023 0.000000000 0.041896419 length of vectors 9.906510465 6.124449406 24.172671709 0.172395730 0.277626334 0.041896618 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03366435 -0.04627106 0.00528727 0.167 0.00000000 0.06940658 0.00000000 0.167 0.03366435 0.02313553 0.00528727 0.167 -0.03366435 0.11567764 -0.00528727 0.167 0.00000000 0.13881317 0.00000000 0.083 0.03366435 0.09254211 0.00528727 0.167 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.33333333 -0.00000000 -0.00000000 0.167 0.00000000 0.25000000 0.00000000 0.167 0.33333333 0.25000000 -0.00000000 0.167 -0.33333333 0.25000000 0.00000000 0.167 0.00000000 0.50000000 0.00000000 0.083 0.33333333 0.50000000 -0.00000000 0.167 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.06105243 0.87789514 0.25000000 0.93894757 0.12210486 0.75000000 0.42341810 0.89300630 0.12319043 0.68357560 0.89300630 0.37680957 0.57658190 0.10699370 0.87680957 0.31642440 0.10699370 0.62319043 0.17876998 0.18883955 0.13581415 0.63239048 0.18883955 0.36418585 0.82123002 0.81116045 0.86418585 0.36760952 0.81116045 0.63581415 0.54965163 0.88226417 0.16793358 0.56808420 0.88226417 0.33206642 0.45034837 0.11773583 0.83206642 0.43191580 0.11773583 0.66793358 0.42237560 0.98124657 0.06784584 0.59637783 0.98124657 0.43215416 0.57762440 0.01875343 0.93215416 0.40362217 0.01875343 0.56784584 0.53659805 0.52520897 0.11822102 0.93819298 0.52520897 0.38177898 0.46340195 0.47479103 0.88177898 0.06180702 0.47479103 0.61822102 0.86939515 0.44117039 0.04583363 0.68943446 0.44117039 0.45416637 0.13060485 0.55882961 0.95416637 0.31056554 0.55882961 0.54583363 0.20438238 0.65847680 0.06961480 0.13714083 0.65847680 0.43038520 0.79561762 0.34152320 0.93038520 0.86285917 0.34152320 0.56961480 0.75441269 0.10982485 0.02093190 0.13576245 0.10982485 0.47906810 0.24558731 0.89017515 0.97906810 0.86423755 0.89017515 0.52093190 0.73355994 0.29445305 0.28067187 0.97198701 0.29445305 0.21932813 0.26644006 0.70554695 0.71932813 0.02801299 0.70554695 0.78067187 0.13341440 0.49196303 0.28175711 0.37462257 0.49196303 0.21824289 0.86658560 0.50803697 0.71824289 0.62537743 0.50803697 0.78175711 0.91376579 0.88272559 0.17891160 0.20350862 0.88272559 0.32108840 0.08623421 0.11727441 0.82108840 0.79649138 0.11727441 0.67891160 0.96697800 0.37754442 0.07953752 0.65547758 0.37754442 0.42046248 0.03302200 0.62245558 0.92046248 0.34452242 0.62245558 0.57953752 0.70783426 0.64863046 0.05514939 0.64353528 0.64863046 0.44485061 0.29216574 0.35136954 0.94485061 0.35646472 0.35136954 0.55514939 0.27374315 0.41965807 0.06623829 0.30659879 0.41965807 0.43376171 0.72625685 0.58034193 0.93376171 0.69340121 0.58034193 0.56623829 0.32204245 0.60539251 0.09098981 0.07256505 0.60539251 0.40901019 0.67795755 0.39460749 0.90901019 0.92743495 0.39460749 0.59098981 0.65791139 0.27386647 0.05191346 0.06822214 0.27386647 0.44808654 0.34208861 0.72613353 0.94808654 0.93177786 0.72613353 0.55191346 0.68707700 0.07109254 0.99566680 0.24183046 0.07109254 0.50433320 0.31292300 0.92890746 0.00433320 0.75816954 0.92890746 0.49566680 0.73182905 0.19733851 0.30999121 0.07083243 0.19733851 0.19000879 0.26817095 0.80266149 0.69000879 0.92916757 0.80266149 0.80999121 0.67170286 0.51677766 0.29828521 0.81151948 0.51677766 0.20171479 0.32829714 0.48322234 0.70171479 0.18848052 0.48322234 0.79828521 0.28637392 0.26910816 0.30142705 0.44451792 0.26910816 0.19857295 0.71362608 0.73089184 0.69857295 0.55548208 0.73089184 0.80142705 0.07217505 0.42738824 0.26393363 0.50043671 0.42738824 0.23606637 0.92782495 0.57261176 0.73606637 0.49956329 0.57261176 0.76393363 0.00593821 0.65607150 0.15649803 0.33799028 0.65607150 0.34350197 0.99406179 0.34392850 0.84350197 0.66200972 0.34392850 0.65649803 0.78812488 0.10260163 0.15440272 0.10927350 0.10260163 0.34559728 0.21187512 0.89739837 0.84559728 0.89072650 0.89739837 0.65440272 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -1.87527347 0.00000000 11.93996917 4.01559501 3.16214650 5.95473077 7.09355328 0.43981728 17.87944612 8.15581162 3.21657635 2.91524063 9.78184190 3.21657635 8.96371327 2.95333667 0.38538743 20.91893626 1.32730639 0.38538743 14.87046362 2.19696699 0.68019322 3.23489915 5.83422313 0.68019322 8.67456238 8.91218130 2.92177056 20.59927774 5.27492516 2.92177056 15.15961451 9.18531993 3.17788358 3.98001707 8.75233359 3.17788358 7.89893683 1.92382836 0.42408020 19.85415982 2.35681470 0.42408020 15.93524006 8.79013112 3.53441460 1.59230104 9.14752240 3.53441460 10.28665286 2.31901717 0.06754918 22.24187585 1.96162589 0.06754918 13.54752403 7.47387725 1.89178369 2.79872889 10.46377626 1.89178369 9.08022501 3.63527104 1.71018009 21.03544800 0.64537203 1.71018009 14.75395188 10.62594931 1.58907977 1.06125154 7.31170420 1.58907977 10.81770237 0.48319898 2.01288401 22.77292535 3.79744409 2.01288401 13.01647452 5.02520120 2.37180958 1.64611762 3.00598892 2.37180958 10.26334391 6.08394709 1.23015420 22.18805927 8.10315937 1.23015420 13.57083298 7.93904363 0.39558513 0.47516189 0.09214629 0.39558513 11.43429965 3.17010466 3.20637865 23.35901500 11.01700200 3.20637865 12.39987724 7.67280593 1.06060922 6.67555624 10.26484757 1.06060922 5.20339767 3.43634236 2.54135456 17.15862065 0.84430072 2.54135456 18.63077922 2.70172851 1.77203302 6.71676794 5.32946151 1.77203302 5.19269359 8.40741978 1.82993076 17.11740895 5.77968678 1.82993076 18.64148330 12.75351550 3.17954560 4.23105621 5.18413801 3.17954560 7.64789769 -1.64436721 0.42241818 19.60312068 5.92501028 0.42241818 16.18627920 11.15108806 1.35990133 1.86409187 6.78656545 1.35990133 10.01486203 -0.04193977 2.24206245 21.97008502 4.32258284 2.24206245 13.81931486 10.01811087 2.33634342 1.28547559 7.91954265 2.33634342 10.59347831 1.09103742 1.26562036 22.54870130 3.18960564 1.26562036 13.24069858 4.54206038 1.51159317 1.56701364 3.48912974 1.51159317 10.34244790 6.56708791 2.09037061 22.26716325 7.62001855 2.09037061 13.49172899 5.84768962 2.18060189 2.15377175 2.18350050 2.18060189 9.75568978 5.26145867 1.42136189 21.68040514 8.92564779 1.42136189 14.07848711 7.67939539 0.98645711 1.21544140 0.35179463 0.98645711 10.69402014 3.42975290 2.61550667 22.61873549 10.75735366 2.61550667 13.14015675 3.42434596 0.25607275 23.75441627 0.85629710 0.25607275 12.03498361 7.68480233 3.34589103 0.07976062 10.25285119 3.34589103 11.79919328 7.06466455 0.71080617 7.37723444 0.96652537 0.71080617 4.53222709 4.04448374 2.89115761 16.45694245 10.14262292 2.89115761 19.30194980 8.09518669 1.86141441 7.09465753 9.84246682 1.86141441 4.78429638 3.01396160 1.74054937 16.73951936 1.26668147 1.74054937 19.04988051 3.03939156 0.96931785 7.18521785 4.99179846 0.96931785 4.72424369 8.06975673 2.63264593 16.64895904 6.11734983 2.63264593 19.10993320 1.84205703 1.53943696 6.29399762 6.18913299 1.53943696 5.61546392 9.26709126 2.06252682 17.54017927 4.92001530 2.06252682 18.21871297 2.72154764 2.36314578 3.72697455 5.30964229 2.36314578 8.18248698 8.38760065 1.23881800 20.10720234 5.79950600 1.23881800 15.65168991 7.73664535 0.36956736 3.66151854 0.29454477 0.36956736 8.24794299 3.37250294 3.23239642 20.17265835 10.81460352 3.23239642 15.58623390 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 35877 k-point 2 : 0.3333-0.0000-0.0000 plane waves: 35808 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 35768 k-point 4 : 0.3333 0.2500-0.0000 plane waves: 35819 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 35825 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 35848 k-point 7 : 0.3333 0.5000-0.0000 plane waves: 35799 maximum and minimum number of plane-waves per node : 35877 35768 maximum number of plane-waves: 35877 maximum index in each direction: IXMAX= 21 IYMAX= 13 IZMAX= 52 IXMIN= -21 IYMIN= -13 IZMIN= -52 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 NGX is ok and might be reduce to 90 NGY is ok and might be reduce to 54 NGZ is ok and might be reduce to 210 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 292863. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 159700. kBytes fftplans : 13141. kBytes grid : 60569. kBytes one-center: 778. kBytes wavefun : 28675. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 27 NGZ =105 (NGX =180 NGY =108 NGZ =420) gives a total of 121905 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 320.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2030 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.187 Maximum number of real-space cells 4x 6x 1 Maximum number of reciprocal cells 3x 2x 6 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2250120E+04 (-0.1929635E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7110.93412854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.40144305 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01002018 eigenvalues EBANDS = -809.99982925 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2250.11952456 eV energy without entropy = 2250.12954475 energy(sigma->0) = 2250.12453465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2630923E+04 (-0.2551122E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7110.93412854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.40144305 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3440.93306709 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.80369309 eV energy without entropy = -380.80369309 energy(sigma->0) = -380.80369309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1766847E+03 (-0.1757338E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7110.93412854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.40144305 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3617.61775665 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -557.48838266 eV energy without entropy = -557.48838266 energy(sigma->0) = -557.48838266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2265596E+01 (-0.2257537E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7110.93412854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.40144305 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3619.88335222 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.75397822 eV energy without entropy = -559.75397822 energy(sigma->0) = -559.75397822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3790950E-01 (-0.3788500E-01) number of electron 320.0000004 magnetization augmentation part 29.7401149 magnetization Broyden mixing: rms(total) = 0.91467E+01 rms(broyden)= 0.91465E+01 rms(prec ) = 0.92862E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7110.93412854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.40144305 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3619.92126171 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.79188772 eV energy without entropy = -559.79188772 energy(sigma->0) = -559.79188772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5378188E+02 (-0.1872487E+02) number of electron 320.0000003 magnetization augmentation part 24.7368886 magnetization Broyden mixing: rms(total) = 0.40122E+01 rms(broyden)= 0.40121E+01 rms(prec ) = 0.40282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 1.4327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7745.82840956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1139.67547930 PAW double counting = 22395.65147480 -22260.45006319 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2961.88124947 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.01000865 eV energy without entropy = -506.01000865 energy(sigma->0) = -506.01000865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1194625E+00 (-0.1139793E+01) number of electron 320.0000004 magnetization augmentation part 24.3601522 magnetization Broyden mixing: rms(total) = 0.18938E+01 rms(broyden)= 0.18938E+01 rms(prec ) = 0.19021E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6139 0.9871 2.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7858.28133962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.89199812 PAW double counting = 30027.42460031 -29891.22268611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2858.52587830 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.89054613 eV energy without entropy = -505.89054613 energy(sigma->0) = -505.89054613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1984635E+00 (-0.8050695E-01) number of electron 320.0000004 magnetization augmentation part 24.5778320 magnetization Broyden mixing: rms(total) = 0.28627E+00 rms(broyden)= 0.28627E+00 rms(prec ) = 0.28970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 2.3540 1.0873 1.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7894.79710129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.11710833 PAW double counting = 34872.07725500 -34735.09910906 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2825.81299506 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.69208262 eV energy without entropy = -505.69208262 energy(sigma->0) = -505.69208262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1403551E-01 (-0.6679827E-02) number of electron 320.0000004 magnetization augmentation part 24.5139312 magnetization Broyden mixing: rms(total) = 0.99989E-01 rms(broyden)= 0.99988E-01 rms(prec ) = 0.10195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5618 2.5229 1.0010 1.0010 1.7223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7911.26945657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.36956245 PAW double counting = 35079.93582490 -34943.32141243 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2810.24339595 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.70611813 eV energy without entropy = -505.70611813 energy(sigma->0) = -505.70611813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.1196248E-01 (-0.1302860E-02) number of electron 320.0000004 magnetization augmentation part 24.5084438 magnetization Broyden mixing: rms(total) = 0.28033E-01 rms(broyden)= 0.28033E-01 rms(prec ) = 0.28976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 2.5248 2.3337 1.0614 1.0614 0.9189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7917.13665511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.84807866 PAW double counting = 35077.11104921 -34940.59541355 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2804.76789930 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.71808062 eV energy without entropy = -505.71808062 energy(sigma->0) = -505.71808062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.2351767E-02 (-0.3055065E-03) number of electron 320.0000004 magnetization augmentation part 24.5158972 magnetization Broyden mixing: rms(total) = 0.84395E-02 rms(broyden)= 0.84392E-02 rms(prec ) = 0.89246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 2.6380 2.3124 1.0232 1.0232 1.0797 1.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7917.16309651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.85852824 PAW double counting = 34942.85494432 -34806.35336737 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2804.74020054 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.72043238 eV energy without entropy = -505.72043238 energy(sigma->0) = -505.72043238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.3153085E-03 (-0.5106832E-04) number of electron 320.0000004 magnetization augmentation part 24.5150472 magnetization Broyden mixing: rms(total) = 0.48619E-02 rms(broyden)= 0.48618E-02 rms(prec ) = 0.51943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 2.7776 2.4346 0.9676 1.1545 1.1545 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7917.63710628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.89495767 PAW double counting = 34941.45181796 -34804.95088476 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2804.30229175 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.72074769 eV energy without entropy = -505.72074769 energy(sigma->0) = -505.72074769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.1095915E-03 (-0.1164178E-04) number of electron 320.0000004 magnetization augmentation part 24.5157266 magnetization Broyden mixing: rms(total) = 0.30630E-02 rms(broyden)= 0.30630E-02 rms(prec ) = 0.32200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6130 3.0438 2.4879 2.2461 0.9462 1.0476 1.0476 1.0423 1.0423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7917.78373405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.90617497 PAW double counting = 34932.46193307 -34795.95715159 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2804.17083915 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.72085728 eV energy without entropy = -505.72085728 energy(sigma->0) = -505.72085728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1571039E-04 (-0.3945394E-05) number of electron 320.0000004 magnetization augmentation part 24.5150557 magnetization Broyden mixing: rms(total) = 0.67221E-03 rms(broyden)= 0.67217E-03 rms(prec ) = 0.81628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5859 3.0968 2.5236 2.2817 0.9864 0.9864 1.0605 1.0605 1.1386 1.1386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7918.00472635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.92165316 PAW double counting = 34939.89239005 -34803.38398027 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2803.96896906 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.72087299 eV energy without entropy = -505.72087299 energy(sigma->0) = -505.72087299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.1715525E-06 (-0.2306958E-05) number of electron 320.0000004 magnetization augmentation part 24.5150557 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 463.62123063 Ewald energy TEWEN = -10630.45554907 -Hartree energ DENC = -7918.01440583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.92229874 PAW double counting = 34940.67686957 -34804.16841972 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2803.95997539 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.72087317 eV energy without entropy = -505.72087317 energy(sigma->0) = -505.72087317 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 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0.001684 0.003152 8.06976 2.63265 16.64896 0.012774 -0.001684 0.003152 6.11735 2.63265 19.10993 -0.012774 -0.001684 -0.003152 1.84206 1.53944 6.29400 -0.009034 -0.002848 -0.011493 6.18913 1.53944 5.61546 0.009034 -0.002848 0.011493 9.26709 2.06253 17.54018 0.009034 0.002848 0.011493 4.92002 2.06253 18.21871 -0.009034 0.002848 -0.011493 2.72155 2.36315 3.72697 0.009538 0.000112 -0.010931 5.30964 2.36315 8.18249 -0.009538 0.000112 0.010931 8.38760 1.23882 20.10720 -0.009538 -0.000112 0.010931 5.79951 1.23882 15.65169 0.009538 -0.000112 -0.010931 7.73665 0.36957 3.66152 0.006655 -0.002248 -0.004677 0.29454 0.36957 8.24794 -0.006655 -0.002248 0.004677 3.37250 3.23240 20.17266 -0.006655 0.002248 0.004677 10.81460 3.23240 15.58623 0.006655 0.002248 -0.004677 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5747909301 eV energy without entropy= -511.5747909301 energy(sigma->0) = -511.57479093 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2627104E-02 (-0.2251686E-01) number of electron 320.0000002 magnetization augmentation part 24.5070752 magnetization free energy = -0.505718245889E+03 energy without entropy= -0.505718245889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5989622E-04 (-0.5983664E-03) number of electron 320.0000002 magnetization augmentation part 24.5160409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 1.1313 free energy = -0.505718185993E+03 energy without entropy= -0.505718185993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1026941E-03 (-0.3948304E-04) number of electron 320.0000002 magnetization augmentation part 24.5181772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2327 1.2327 1.2327 free energy = -0.505718083299E+03 energy without entropy= -0.505718083299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1667055E-04 (-0.7213454E-05) number of electron 320.0000002 magnetization augmentation part 24.5169281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 2.0860 1.0072 1.0072 free energy = -0.505718066628E+03 energy without entropy= -0.505718066628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1396154E-05 (-0.8897211E-06) number of electron 320.0000002 magnetization augmentation part 24.5169281 magnetization free energy = -0.505718065232E+03 energy without entropy= -0.505718065232E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9180 2 -38.9180 3 -39.2432 4 -39.2432 5 -95.6926 6 -95.6926 7 -95.6926 8 -95.6926 9 -75.3653 10 -75.3653 11 -75.3653 12 -75.3653 13 -75.2947 14 -75.2947 15 -75.2947 16 -75.2947 17 -75.2913 18 -75.2913 19 -75.2913 20 -75.2913 21 -75.3422 22 -75.3422 23 -75.3422 24 -75.3422 25 -75.2275 26 -75.2275 27 -75.2275 28 -75.2275 29 -75.0891 30 -75.0890 31 -75.0891 32 -75.0890 33 -75.3063 34 -75.3063 35 -75.3063 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-.772E-04 -.674E-03 0.761E+01 -.412E+02 0.373E+02 -.864E+01 0.479E+02 -.416E+02 0.103E+01 -.674E+01 0.420E+01 0.801E-04 -.772E-04 0.674E-03 0.522E+01 -.400E+02 0.363E+02 -.575E+01 0.465E+02 -.409E+02 0.520E+00 -.647E+01 0.455E+01 0.502E-04 -.244E-04 0.725E-03 -.522E+01 -.400E+02 -.363E+02 0.575E+01 0.465E+02 0.409E+02 -.520E+00 -.647E+01 -.455E+01 -.502E-04 -.244E-04 -.725E-03 -.522E+01 0.400E+02 -.363E+02 0.575E+01 -.465E+02 0.409E+02 -.520E+00 0.647E+01 -.455E+01 -.502E-04 0.244E-04 -.725E-03 0.522E+01 0.400E+02 0.363E+02 -.575E+01 -.465E+02 -.409E+02 0.520E+00 0.647E+01 0.455E+01 0.502E-04 0.244E-04 0.725E-03 ----------------------------------------------------------------------------------------------- 0.323E-10 -.458E-10 0.104E-09 -.218E-12 -.497E-13 0.739E-12 -.289E-14 0.178E-14 -.888E-14 -.609E-11 0.363E-11 -.488E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.87651 0.00000 11.94017 -0.000000 0.000000 0.000000 4.01382 3.16134 5.95414 -0.000000 -0.000644 0.000000 7.08938 0.43990 17.87836 0.000000 0.000644 -0.000000 8.15425 3.21616 2.91402 -0.011722 0.030561 -0.050705 9.77752 3.21616 8.96236 0.011722 0.030561 0.050705 2.94894 0.38508 20.91849 0.011722 -0.030561 0.050705 1.32568 0.38508 14.87014 -0.011722 -0.030561 -0.050705 2.19524 0.67984 3.23507 0.013109 -0.005595 -0.006091 5.83239 0.67984 8.67321 -0.013109 -0.005595 0.006091 8.90795 2.92139 20.59743 -0.013109 0.005595 0.006091 5.27080 2.92139 15.15930 0.013109 0.005595 -0.006091 9.18219 3.17625 3.97881 0.029956 -0.002482 0.022081 8.74958 3.17625 7.89757 -0.029956 -0.002482 -0.022081 1.92100 0.42499 19.85369 -0.029956 0.002482 -0.022081 2.35361 0.42499 15.93493 0.029956 0.002482 0.022081 8.78896 3.53373 1.58950 -0.005572 -0.002567 0.028141 9.14281 3.53373 10.28688 0.005572 -0.002567 -0.028141 2.31424 0.06751 22.24300 0.005572 0.002567 -0.028141 1.96038 0.06751 13.54562 -0.005572 0.002567 0.028141 7.47220 1.89246 2.79850 -0.005697 -0.014443 0.000338 10.45957 1.89246 9.07788 0.005697 -0.014443 -0.000338 3.63099 1.70878 21.03400 0.005697 0.014443 -0.000338 0.64363 1.70878 14.75463 -0.005697 0.014443 0.000338 10.62338 1.58888 1.05982 0.006405 -0.009343 -0.016325 7.30839 1.58888 10.81656 -0.006405 -0.009343 0.016325 0.47982 2.01236 22.77269 -0.006405 0.009343 0.016325 3.79480 2.01236 13.01594 0.006405 0.009343 -0.016325 5.02350 2.37135 1.64554 -0.002787 0.025214 0.000572 3.00414 2.37135 10.26273 0.002787 0.025214 -0.000572 6.07970 1.22988 22.18696 0.002787 -0.025214 -0.000572 8.09906 1.22988 13.56977 -0.002787 -0.025214 0.000572 7.93689 0.39639 0.47407 -0.008328 -0.000657 -0.028340 0.09074 0.39639 11.43421 0.008328 -0.000657 0.028340 3.16630 3.20484 23.35844 0.008328 0.000657 0.028340 11.01245 3.20484 12.39829 -0.008328 0.000657 -0.028340 7.66947 1.06074 6.67441 -0.013854 0.005011 0.013669 10.26230 1.06074 5.20197 0.013854 0.005011 -0.013669 3.43373 2.54049 17.15809 0.013854 -0.005011 -0.013669 0.84089 2.54049 18.63053 -0.013854 -0.005011 0.013669 2.69988 1.77139 6.71597 -0.004291 0.010476 -0.011929 5.32776 1.77139 5.19231 0.004291 0.010476 0.011929 8.40332 1.82984 17.11654 0.004291 -0.010476 0.011929 5.77544 1.82984 18.64019 -0.004291 -0.010476 -0.011929 12.74981 3.17901 4.22889 -0.000035 -0.007996 0.003040 5.18196 3.17901 7.64749 0.000035 -0.007996 -0.003040 -1.64661 0.42223 19.60361 0.000035 0.007996 -0.003040 5.92123 0.42223 16.18502 -0.000035 0.007996 0.003040 11.14842 1.35959 1.86224 0.012106 -0.003561 0.006997 6.78335 1.35959 10.01414 -0.012106 -0.003561 -0.006997 -0.04523 2.24165 21.97027 -0.012106 0.003561 -0.006997 4.31984 2.24165 13.81836 0.012106 0.003561 0.006997 10.01563 2.33575 1.28390 -0.008511 0.011093 -0.000401 7.91614 2.33575 10.59248 0.008511 0.011093 0.000401 1.08756 1.26548 22.54860 0.008511 -0.011093 0.000401 3.18705 1.26548 13.24002 -0.008511 -0.011093 -0.000401 4.54039 1.51173 1.56655 -0.017702 -0.011764 -0.000100 3.48724 1.51173 10.34172 0.017702 -0.011764 0.000100 6.56280 2.08951 22.26595 0.017702 0.011764 0.000100 7.61595 2.08951 13.49078 -0.017702 0.011764 -0.000100 5.84557 2.18043 2.15343 -0.000549 0.003648 0.014695 2.18207 2.18043 9.75485 0.000549 0.003648 -0.014695 5.25763 1.42081 21.67907 0.000549 -0.003648 -0.014695 8.92113 1.42081 14.07765 -0.000549 -0.003648 0.014695 7.67713 0.98644 1.21417 -0.013187 0.017569 0.011866 0.35050 0.98644 10.69411 0.013187 0.017569 -0.011866 3.42606 2.61480 22.61833 0.013187 -0.017569 -0.011866 10.75269 2.61480 13.13840 -0.013187 -0.017569 0.011866 3.41968 0.25639 23.75323 0.000372 0.010905 -0.001100 0.85494 0.25639 12.03540 -0.000372 0.010905 0.001100 7.68351 3.34485 0.07927 -0.000372 -0.010905 0.001100 10.24826 3.34485 11.79711 0.000372 -0.010905 -0.001100 7.06195 0.71048 7.37699 0.006636 0.000802 0.004516 0.96568 0.71048 4.53129 -0.006636 0.000802 -0.004516 4.04124 2.89076 16.45552 -0.006636 -0.000802 -0.004516 10.13751 2.89076 19.30121 0.006636 -0.000802 0.004516 8.09279 1.86104 7.09411 0.004885 -0.006769 0.007281 9.83898 1.86104 4.78227 -0.004885 -0.006769 -0.007281 3.01040 1.74020 16.73839 -0.004885 0.006769 -0.007281 1.26421 1.74020 19.05023 0.004885 0.006769 0.007281 3.03705 0.96920 7.18460 -0.007464 -0.012840 0.004290 4.99058 0.96920 4.72367 0.007464 -0.012840 -0.004290 8.06614 2.63203 16.64790 0.007464 0.012840 -0.004290 6.11261 2.63203 19.10883 -0.007464 0.012840 0.004290 1.84031 1.53899 6.29315 -0.016362 -0.004316 -0.015462 6.18733 1.53899 5.61512 0.016362 -0.004316 0.015462 9.26289 2.06225 17.53935 0.016362 0.004316 0.015462 4.91587 2.06225 18.21738 -0.016362 0.004316 -0.015462 2.72085 2.36267 3.72605 0.007214 -0.004126 -0.012204 5.30679 2.36267 8.18223 -0.007214 -0.004126 0.012204 8.38235 1.23856 20.10646 -0.007214 0.004126 0.012204 5.79641 1.23856 15.65027 0.007214 0.004126 -0.012204 7.73463 0.36938 3.66019 0.005841 0.011585 -0.013958 0.29300 0.36938 8.24809 -0.005841 0.011585 0.013958 3.36856 3.23185 20.17231 -0.005841 -0.011585 0.013958 10.81020 3.23185 15.58442 0.005841 -0.011585 -0.013958 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5755008486 eV energy without entropy= -511.5755008486 energy(sigma->0) = -511.57550085 d Force = 0.6003818E-03[-0.548E-04, 0.126E-02] d Energy = 0.7099185E-03-0.110E-03 d Force = 0.1215820E+01[ 0.121E+01, 0.122E+01] d Ewald = 0.2466321E+01-0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000710 1 .order -0.000730 -0.001525 0.000065 (g-gl).g = 0.153E-02 g.g = 0.153E-02 gl.gl = 0.000E+00 g(Force) = 0.126E-02 g(Stress)= 0.269E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.95910 (harmonic = 0.95910) maximal distance =0.00149549 next E = -511.575522 (d E = -0.00073) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1442172E-03 (-0.3817289E-04) number of electron 320.0000002 magnetization augmentation part 24.5174504 magnetization free energy = -0.505718210846E+03 energy without entropy= -0.505718210846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.6476876E-06 (-0.9882889E-06) number of electron 320.0000002 magnetization augmentation part 24.5174504 magnetization free energy = -0.505718210198E+03 energy without entropy= -0.505718210198E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9178 2 -38.9178 3 -39.2438 4 -39.2438 5 -95.6925 6 -95.6925 7 -95.6925 8 -95.6925 9 -75.3655 10 -75.3655 11 -75.3655 12 -75.3655 13 -75.2942 14 -75.2942 15 -75.2942 16 -75.2942 17 -75.2914 18 -75.2914 19 -75.2914 20 -75.2914 21 -75.3422 22 -75.3422 23 -75.3422 24 -75.3422 25 -75.2274 26 -75.2274 27 -75.2274 28 -75.2274 29 -75.0889 30 -75.0889 31 -75.0889 32 -75.0889 33 -75.3063 34 -75.3063 35 -75.3063 36 -75.3063 37 -75.6918 38 -75.6918 39 -75.6918 40 -75.6918 41 -75.3219 42 -75.3219 43 -75.3219 44 -75.3219 45 -75.4293 46 -75.4293 47 -75.4293 48 -75.4293 49 -38.8272 50 -38.8272 51 -38.8272 52 -38.8272 53 -38.7532 54 -38.7532 55 -38.7532 56 -38.7532 57 -38.5782 58 -38.5782 59 -38.5782 60 -38.5782 61 -38.7281 62 -38.7281 63 -38.7281 64 -38.7281 65 -38.9658 66 -38.9657 67 -38.9658 68 -38.9657 69 -38.9052 70 -38.9052 71 -38.9052 72 -38.9052 73 -39.0748 74 -39.0748 75 -39.0748 76 -39.0748 77 -38.9048 78 -38.9048 79 -38.9048 80 -38.9048 81 -38.7588 82 -38.7588 83 -38.7588 84 -38.7588 85 -38.8707 86 -38.8707 87 -38.8707 88 -38.8707 89 -39.0115 90 -39.0115 91 -39.0115 92 -39.0115 93 -38.9152 94 -38.9152 95 -38.9152 96 -38.9152 E-fermi : -1.2153 XC(G=0): -8.3742 alpha+bet : -6.8403 Fermi energy: -1.2152873801 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0780 2.00000 2 -24.0768 2.00000 3 -24.0755 2.00000 4 -24.0743 2.00000 5 -20.5871 2.00000 6 -20.5794 2.00000 7 -20.3981 2.00000 8 -20.3636 2.00000 9 -20.2854 2.00000 10 -20.2605 2.00000 11 -20.1553 2.00000 12 -20.1523 2.00000 13 -20.1252 2.00000 14 -20.1173 2.00000 15 -20.1081 2.00000 16 -20.0916 2.00000 17 -20.0307 2.00000 18 -20.0259 2.00000 19 -20.0191 2.00000 20 -19.9786 2.00000 21 -19.9740 2.00000 22 -19.9447 2.00000 23 -19.9446 2.00000 24 -19.9049 2.00000 25 -19.8880 2.00000 26 -19.8856 2.00000 27 -19.8028 2.00000 28 -19.7909 2.00000 29 -19.7724 2.00000 30 -19.7687 2.00000 31 -19.7582 2.00000 32 -19.7465 2.00000 33 -19.6840 2.00000 34 -19.6829 2.00000 35 -19.6795 2.00000 36 -19.6707 2.00000 37 -19.6388 2.00000 38 -19.6157 2.00000 39 -19.5900 2.00000 40 -19.5718 2.00000 41 -9.9765 2.00000 42 -9.9425 2.00000 43 -9.9147 2.00000 44 -9.8787 2.00000 45 -8.7248 2.00000 46 -8.7152 2.00000 47 -8.5885 2.00000 48 -8.5656 2.00000 49 -8.5536 2.00000 50 -8.5436 2.00000 51 -8.4916 2.00000 52 -8.4779 2.00000 53 -8.3926 2.00000 54 -8.3793 2.00000 55 -8.3335 2.00000 56 -8.2903 2.00000 57 -8.2693 2.00000 58 -8.2503 2.00000 59 -8.1949 2.00000 60 -8.1473 2.00000 61 -7.9947 2.00000 62 -7.9919 2.00000 63 -7.9724 2.00000 64 -7.9263 2.00000 65 -7.8459 2.00000 66 -7.8256 2.00000 67 -7.8194 2.00000 68 -7.8069 2.00000 69 -7.2173 2.00000 70 -7.2044 2.00000 71 -7.1660 2.00000 72 -7.1653 2.00000 73 -6.9944 2.00000 74 -6.9278 2.00000 75 -6.7747 2.00000 76 -6.6791 2.00000 77 -6.5646 2.00000 78 -6.5342 2.00000 79 -6.4294 2.00000 80 -6.4246 2.00000 81 -5.9500 2.00000 82 -5.9457 2.00000 83 -5.8776 2.00000 84 -5.8620 2.00000 85 -5.4505 2.00000 86 -5.4336 2.00000 87 -5.2657 2.00000 88 -5.2388 2.00000 89 -5.0505 2.00000 90 -5.0449 2.00000 91 -4.8640 2.00000 92 -4.7805 2.00000 93 -4.7664 2.00000 94 -4.7602 2.00000 95 -4.7052 2.00000 96 -4.6896 2.00000 97 -4.6149 2.00000 98 -4.6036 2.00000 99 -4.5811 2.00000 100 -4.4571 2.00000 101 -4.4571 2.00000 102 -4.4237 2.00000 103 -4.3117 2.00000 104 -4.2913 2.00000 105 -3.8350 2.00000 106 -3.7924 2.00000 107 -3.7637 2.00000 108 -3.7570 2.00000 109 -3.7399 2.00000 110 -3.6989 2.00000 111 -3.6867 2.00000 112 -3.6780 2.00000 113 -3.5912 2.00000 114 -3.5649 2.00000 115 -3.5167 2.00000 116 -3.4645 2.00000 117 -3.4042 2.00000 118 -3.3876 2.00000 119 -3.3818 2.00000 120 -3.3715 2.00000 121 -3.3508 2.00000 122 -3.3409 2.00000 123 -3.3271 2.00000 124 -3.3267 2.00000 125 -3.0713 2.00000 126 -3.0700 2.00000 127 -3.0531 2.00000 128 -3.0439 2.00000 129 -2.8034 2.00000 130 -2.8011 2.00000 131 -2.4198 2.00000 132 -2.4109 2.00000 133 -2.3809 2.00000 134 -2.3556 2.00000 135 -2.3459 2.00000 136 -2.3196 2.00000 137 -2.2404 2.00000 138 -2.2056 2.00000 139 -2.1633 2.00000 140 -2.1591 2.00000 141 -2.1331 2.00000 142 -2.0457 2.00000 143 -2.0392 2.00000 144 -1.9743 2.00000 145 -1.7943 2.00000 146 -1.7836 2.00000 147 -1.7731 2.00000 148 -1.7575 2.00000 149 -1.7236 2.00000 150 -1.7159 2.00000 151 -1.7131 2.00000 152 -1.6978 2.00000 153 -1.6938 2.00000 154 -1.6893 2.00000 155 -1.6880 2.00000 156 -1.6748 2.00000 157 -1.6442 2.00000 158 -1.5859 2.00000 159 -1.5236 2.00000 160 -1.4992 2.00000 161 3.9142 0.00000 162 4.3542 0.00000 163 4.3920 0.00000 164 5.2259 0.00000 165 5.8046 0.00000 166 6.4099 0.00000 167 6.8703 0.00000 168 6.9262 0.00000 169 6.9318 0.00000 170 7.1271 0.00000 171 7.1420 0.00000 172 7.2272 0.00000 173 7.2296 0.00000 174 7.2657 0.00000 175 7.3362 0.00000 176 7.3573 0.00000 177 7.4682 0.00000 178 7.4705 0.00000 179 7.6326 0.00000 180 7.8621 0.00000 181 7.8622 0.00000 182 7.9741 0.00000 183 8.0366 0.00000 184 8.1077 0.00000 185 8.2243 0.00000 186 8.2254 0.00000 187 8.3056 0.00000 188 8.3871 0.00000 189 8.5514 0.00000 190 8.6011 0.00000 191 8.6287 0.00000 192 8.7169 0.00000 193 8.7220 0.00000 194 8.7458 0.00000 195 9.0443 0.00000 196 9.0476 0.00000 197 9.0801 0.00000 198 9.2300 0.00000 199 9.2494 0.00000 200 9.2689 0.00000 201 9.2748 0.00000 202 9.3919 0.00000 203 9.4989 0.00000 204 9.5402 0.00000 205 9.5815 0.00000 206 9.6383 0.00000 207 9.6650 0.00000 208 9.7338 0.00000 209 9.8527 0.00000 210 9.8625 0.00000 211 9.8782 0.00000 212 9.8906 0.00000 213 10.1966 0.00000 214 10.2970 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5755018569 eV energy without entropy= -511.5755018569 energy(sigma->0) = -511.57550186 d Force = 0.1410696E-05[ 0.579E-06, 0.224E-05] d Energy = 0.1008238E-05 0.402E-06 d Force =-0.4954734E-01[-0.496E-01,-0.495E-01] d Ewald =-0.1007077E+00 0.512E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.9162710E-03 (-0.4177399E-02) number of electron 320.0000001 magnetization augmentation part 24.5113641 magnetization free energy = -0.505717294575E+03 energy without entropy= -0.505717294575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5987942E-04 (-0.1025014E-03) number of electron 320.0000001 magnetization augmentation part 24.5155807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 1.1795 free energy = -0.505717234695E+03 energy without entropy= -0.505717234695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1739696E-04 (-0.7624374E-05) number of electron 320.0000001 magnetization augmentation part 24.5163774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2131 1.1303 1.2958 free energy = -0.505717217298E+03 energy without entropy= -0.505717217298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.3046418E-05 (-0.9318290E-06) number of electron 320.0000001 magnetization augmentation part 24.5163774 magnetization free energy = -0.505717214252E+03 energy without entropy= -0.505717214252E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9158 2 -38.9158 3 -39.2415 4 -39.2415 5 -95.6925 6 -95.6925 7 -95.6925 8 -95.6925 9 -75.3672 10 -75.3672 11 -75.3672 12 -75.3672 13 -75.2887 14 -75.2887 15 -75.2887 16 -75.2887 17 -75.2979 18 -75.2979 19 -75.2979 20 -75.2979 21 -75.3398 22 -75.3398 23 -75.3398 24 -75.3398 25 -75.2264 26 -75.2264 27 -75.2264 28 -75.2264 29 -75.0880 30 -75.0880 31 -75.0880 32 -75.0880 33 -75.3054 34 -75.3054 35 -75.3054 36 -75.3054 37 -75.6884 38 -75.6884 39 -75.6884 40 -75.6884 41 -75.3178 42 -75.3178 43 -75.3178 44 -75.3178 45 -75.4271 46 -75.4271 47 -75.4271 48 -75.4271 49 -38.8256 50 -38.8255 51 -38.8256 52 -38.8255 53 -38.7512 54 -38.7512 55 -38.7512 56 -38.7512 57 -38.5756 58 -38.5756 59 -38.5756 60 -38.5756 61 -38.7267 62 -38.7267 63 -38.7267 64 -38.7267 65 -38.9615 66 -38.9614 67 -38.9615 68 -38.9614 69 -38.9069 70 -38.9069 71 -38.9069 72 -38.9069 73 -39.0733 74 -39.0733 75 -39.0733 76 -39.0733 77 -38.9004 78 -38.9004 79 -38.9004 80 -38.9004 81 -38.7538 82 -38.7538 83 -38.7538 84 -38.7538 85 -38.8655 86 -38.8655 87 -38.8655 88 -38.8655 89 -39.0097 90 -39.0097 91 -39.0097 92 -39.0097 93 -38.9115 94 -38.9115 95 -38.9115 96 -38.9115 E-fermi : -1.2154 XC(G=0): -8.3752 alpha+bet : -6.8416 Fermi energy: -1.2154276960 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0776 2.00000 2 -24.0764 2.00000 3 -24.0751 2.00000 4 -24.0739 2.00000 5 -20.5848 2.00000 6 -20.5770 2.00000 7 -20.3962 2.00000 8 -20.3615 2.00000 9 -20.2831 2.00000 10 -20.2580 2.00000 11 -20.1524 2.00000 12 -20.1491 2.00000 13 -20.1233 2.00000 14 -20.1156 2.00000 15 -20.1060 2.00000 16 -20.0899 2.00000 17 -20.0297 2.00000 18 -20.0249 2.00000 19 -20.0165 2.00000 20 -19.9748 2.00000 21 -19.9699 2.00000 22 -19.9459 2.00000 23 -19.9407 2.00000 24 -19.9035 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0.400E+02 0.363E+02 -.572E+01 -.465E+02 -.409E+02 0.518E+00 0.646E+01 0.455E+01 0.128E-03 0.146E-03 -.112E-02 ----------------------------------------------------------------------------------------------- 0.279E-11 -.206E-10 -.106E-09 -.622E-14 0.924E-13 -.128E-12 0.278E-13 -.444E-14 -.204E-13 0.366E-11 -.618E-11 0.210E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.87669 0.00000 11.94015 0.000000 -0.000000 -0.000000 4.01316 3.16111 5.95396 0.000000 0.000523 -0.000000 7.08798 0.43995 17.87801 -0.000000 -0.000523 0.000000 8.15337 3.21646 2.91307 -0.001325 0.005495 -0.004113 9.77596 3.21646 8.96263 0.001325 0.005495 0.004113 2.94777 0.38460 20.91890 0.001325 -0.005495 0.004113 1.32517 0.38460 14.86934 -0.001325 -0.005495 -0.004113 2.19476 0.67967 3.23509 0.014318 0.003497 -0.013532 5.83156 0.67967 8.67284 -0.014318 0.003497 0.013532 8.90638 2.92139 20.59688 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2.37155 10.26250 0.008043 0.012563 -0.002387 6.07842 1.22951 22.18654 0.008043 -0.012563 -0.002387 8.09754 1.22951 13.56947 -0.008043 -0.012563 0.002387 7.93579 0.39669 0.47346 -0.005871 0.007255 -0.014263 0.09053 0.39669 11.43447 0.005871 0.007255 0.014263 3.16535 3.20436 23.35851 0.005871 -0.007255 0.014263 11.01060 3.20436 12.39750 -0.005871 -0.007255 -0.014263 7.66798 1.06088 6.67426 -0.009087 0.003123 0.010539 10.26135 1.06088 5.20144 0.009087 0.003123 -0.010539 3.43316 2.54018 17.15771 0.009087 -0.003123 -0.010539 0.83978 2.54018 18.63053 -0.009087 -0.003123 0.010539 2.69919 1.77132 6.71554 -0.007516 0.003515 -0.010011 5.32713 1.77132 5.19239 0.007516 0.003515 0.010011 8.40194 1.82973 17.11643 0.007516 -0.003515 0.010011 5.77401 1.82973 18.63958 -0.007516 -0.003515 -0.010011 12.74817 3.17879 4.22835 -0.000378 -0.003520 -0.003903 5.18116 3.17879 7.64736 0.000378 -0.003520 0.003903 -1.64703 0.42227 19.60363 0.000378 0.003520 0.003903 5.91998 0.42227 16.18461 -0.000378 0.003520 -0.003903 11.14731 1.35946 1.86183 0.008734 -0.002108 0.003033 6.78202 1.35946 10.01387 -0.008734 -0.002108 -0.003033 -0.04618 2.24160 21.97014 -0.008734 0.002108 -0.003033 4.31912 2.24160 13.81810 0.008734 0.002108 0.003033 10.01437 2.33573 1.28349 -0.002153 0.003807 -0.002651 7.91497 2.33573 10.59221 0.002153 0.003807 0.002651 1.08677 1.26533 22.54848 0.002153 -0.003807 0.002651 3.18617 1.26533 13.23976 -0.002153 -0.003807 -0.002651 4.53947 1.51167 1.56646 -0.010711 0.000116 -0.000264 3.48685 1.51167 10.34147 0.010711 0.000116 0.000264 6.56167 2.08938 22.26551 0.010711 -0.000116 0.000264 7.61428 2.08938 13.49050 -0.010711 -0.000116 -0.000264 5.84465 2.18046 2.15358 -0.001323 0.004270 0.013708 2.18167 2.18046 9.75435 0.001323 0.004270 -0.013708 5.25648 1.42060 21.67839 0.001323 -0.004270 -0.013708 8.91947 1.42060 14.07762 -0.001323 -0.004270 0.013708 7.67595 0.98667 1.21398 -0.010299 0.009983 0.002762 0.35038 0.98667 10.69395 0.010299 0.009983 -0.002762 3.42519 2.61438 22.61799 0.010299 -0.009983 -0.002762 10.75076 2.61438 13.13802 -0.010299 -0.009983 0.002762 3.41831 0.25664 23.75272 -0.004206 0.010299 -0.002996 0.85463 0.25664 12.03552 0.004206 0.010299 0.002996 7.68283 3.34442 0.07925 0.004206 -0.010299 0.002996 10.24650 3.34442 11.79646 -0.004206 -0.010299 -0.002996 7.06098 0.71039 7.37704 0.004998 -0.000099 0.005200 0.96535 0.71039 4.53088 -0.004998 -0.000099 -0.005200 4.04016 2.89067 16.45493 -0.004998 0.000099 -0.005200 10.13579 2.89067 19.30109 0.004998 0.000099 0.005200 8.09188 1.86086 7.09411 0.004185 -0.005716 0.007420 9.83746 1.86086 4.78159 -0.004185 -0.005716 -0.007420 3.00926 1.74020 16.73786 -0.004185 0.005716 -0.007420 1.26368 1.74020 19.05038 0.004185 0.005716 0.007420 3.03615 0.96903 7.18445 -0.007944 -0.009296 0.001934 4.99017 0.96903 4.72348 0.007944 -0.009296 -0.001934 8.06499 2.63203 16.64752 0.007944 0.009296 -0.001934 6.11096 2.63203 19.10849 -0.007944 0.009296 0.001934 1.83953 1.53881 6.29266 -0.012406 -0.002289 -0.014019 6.18680 1.53881 5.61527 0.012406 -0.002289 0.014019 9.26161 2.06225 17.53932 0.012406 0.002289 0.014019 4.91434 2.06225 18.21670 -0.012406 0.002289 -0.014019 2.72067 2.36251 3.72559 0.007082 -0.002030 -0.009853 5.30565 2.36251 8.18234 -0.007082 -0.002030 0.009853 8.38047 1.23855 20.10639 -0.007082 0.002030 0.009853 5.79549 1.23855 15.64963 0.007082 0.002030 -0.009853 7.73382 0.36947 3.65965 0.006353 0.006759 -0.009241 0.29250 0.36947 8.24828 -0.006353 0.006759 0.009241 3.36732 3.23159 20.17232 -0.006353 -0.006759 0.009241 10.80864 3.23159 15.58370 0.006353 -0.006759 -0.009241 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5759430748 eV energy without entropy= -511.5759430748 energy(sigma->0) = -511.57594307 d Force = 0.4260738E-03[ 0.269E-03, 0.583E-03] d Energy = 0.4412179E-03-0.151E-04 d Force = 0.1059588E+01[ 0.106E+01, 0.106E+01] d Ewald = 0.1651693E+01-0.592E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000441 1 .order -0.000443 -0.000590 -0.000297 (g-gl).g = 0.233E-02 g.g = 0.230E-02 gl.gl = 0.153E-02 g(Force) = 0.224E-02 g(Stress)= 0.588E-04 ortho =-0.350E-04 gamma = 1.52826 trial = 0.26303 opt step = 0.52967 (harmonic = 0.52967) maximal distance =0.00131861 next E = -511.576096 (d E = -0.00059) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1252209E-02 (-0.4265615E-02) number of electron 320.0000001 magnetization augmentation part 24.5103409 magnetization free energy = -0.505715965089E+03 energy without entropy= -0.505715965089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6286594E-04 (-0.1052126E-03) number of electron 320.0000001 magnetization augmentation part 24.5145951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1915 1.1915 free energy = -0.505715902223E+03 energy without entropy= -0.505715902223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1962349E-04 (-0.7759329E-05) number of electron 320.0000001 magnetization augmentation part 24.5153729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 1.0858 1.3506 free energy = -0.505715882600E+03 energy without entropy= -0.505715882600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.3917197E-05 (-0.9500137E-06) number of electron 320.0000001 magnetization augmentation part 24.5153729 magnetization free energy = -0.505715878683E+03 energy without entropy= -0.505715878683E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9146 2 -38.9146 3 -39.2383 4 -39.2383 5 -95.6929 6 -95.6929 7 -95.6929 8 -95.6929 9 -75.3693 10 -75.3693 11 -75.3693 12 -75.3693 13 -75.2830 14 -75.2830 15 -75.2830 16 -75.2830 17 -75.3056 18 -75.3056 19 -75.3056 20 -75.3056 21 -75.3373 22 -75.3373 23 -75.3373 24 -75.3373 25 -75.2265 26 -75.2265 27 -75.2265 28 -75.2265 29 -75.0879 30 -75.0879 31 -75.0879 32 -75.0879 33 -75.3054 34 -75.3053 35 -75.3054 36 -75.3053 37 -75.6845 38 -75.6845 39 -75.6845 40 -75.6845 41 -75.3128 42 -75.3128 43 -75.3128 44 -75.3128 45 -75.4246 46 -75.4246 47 -75.4246 48 -75.4246 49 -38.8247 50 -38.8247 51 -38.8247 52 -38.8247 53 -38.7503 54 -38.7503 55 -38.7503 56 -38.7503 57 -38.5739 58 -38.5739 59 -38.5739 60 -38.5739 61 -38.7257 62 -38.7257 63 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0.400E+02 0.363E+02 -.569E+01 -.464E+02 -.409E+02 0.515E+00 0.646E+01 0.454E+01 0.138E-03 0.960E-04 -.162E-02 ----------------------------------------------------------------------------------------------- 0.807E-10 -.159E-10 0.165E-10 -.132E-12 -.639E-13 -.504E-12 -.744E-14 0.160E-13 -.160E-13 -.103E-10 0.478E-11 -.108E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 -1.87692 0.00000 11.94014 0.000000 0.000000 -0.000000 4.01242 3.16084 5.95376 0.000000 0.001666 -0.000000 7.08638 0.44001 17.87760 -0.000000 -0.001666 0.000000 8.15241 3.21674 2.91207 0.008225 -0.019826 0.044612 9.77421 3.21674 8.96285 -0.008225 -0.019826 -0.044612 2.94640 0.38411 20.91930 -0.008225 0.019826 -0.044612 1.32460 0.38411 14.86852 0.008225 0.019826 0.044612 2.19420 0.67947 3.23512 0.017288 0.012098 -0.022938 5.83064 0.67947 8.67241 -0.017288 0.012098 0.022938 8.90460 2.92138 20.59625 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-0.010667 11.14608 1.35932 1.86135 0.005694 -0.000788 -0.000164 6.78053 1.35932 10.01357 -0.005694 -0.000788 0.000164 -0.04727 2.24153 21.97002 -0.005694 0.000788 0.000164 4.31827 2.24153 13.81780 0.005694 0.000788 -0.000164 10.01298 2.33568 1.28301 0.003915 -0.003064 -0.004676 7.91364 2.33568 10.59190 -0.003915 -0.003064 0.004676 1.08583 1.26517 22.54835 -0.003915 0.003064 0.004676 3.18517 1.26517 13.23946 0.003915 0.003064 -0.004676 4.53846 1.51163 1.56634 -0.004003 0.011378 -0.000448 3.48639 1.51163 10.34119 0.004003 0.011378 0.000448 6.56035 2.08922 22.26502 0.004003 -0.011378 0.000448 7.61242 2.08922 13.49018 -0.004003 -0.011378 -0.000448 5.84364 2.18049 2.15372 -0.001603 0.004841 0.013209 2.18120 2.18049 9.75381 0.001603 0.004841 -0.013209 5.25516 1.42036 21.67765 0.001603 -0.004841 -0.013209 8.91760 1.42036 14.07756 -0.001603 -0.004841 0.013209 7.67465 0.98691 1.21374 -0.007743 0.002958 -0.005595 0.35019 0.98691 10.69379 0.007743 0.002958 0.005595 3.42416 2.61394 22.61763 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1.53861 5.61541 0.008795 -0.000268 0.012799 9.26014 2.06224 17.53925 0.008795 0.000268 0.012799 4.91262 2.06224 18.21595 -0.008795 0.000268 -0.012799 2.72046 2.36232 3.72508 0.006850 0.000140 -0.007217 5.30438 2.36232 8.18245 -0.006850 0.000140 0.007217 8.37834 1.23852 20.10628 -0.006850 -0.000140 0.007217 5.79442 1.23852 15.64892 0.006850 -0.000140 -0.007217 7.73291 0.36954 3.65906 0.006813 0.002240 -0.004539 0.29193 0.36954 8.24847 -0.006813 0.002240 0.004539 3.36589 3.23131 20.17231 -0.006813 -0.002240 0.004539 10.80687 3.23131 15.58289 0.006813 -0.002240 -0.004539 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5760641167 eV energy without entropy= -511.5760641167 energy(sigma->0) = -511.57606412 d Force = 0.1072636E-03[-0.587E-04, 0.273E-03] d Energy = 0.1210419E-03-0.138E-04 d Force = 0.1074442E+01[ 0.107E+01, 0.107E+01] d Ewald = 0.1675013E+01-0.601E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1302944E-02 (-0.4232366E-02) number of electron 320.0000000 magnetization augmentation part 24.5093540 magnetization free energy = -0.505714579656E+03 energy without entropy= -0.505714579656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5175766E-04 (-0.9683472E-04) number of electron 320.0000000 magnetization augmentation part 24.5141410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2444 1.2444 free energy = -0.505714527898E+03 energy without entropy= -0.505714527898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1552377E-04 (-0.6373603E-05) number of electron 320.0000000 magnetization augmentation part 24.5155044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 1.1510 1.3249 free energy = -0.505714512374E+03 energy without entropy= -0.505714512374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1430042E-05 (-0.7180507E-06) number of electron 320.0000000 magnetization augmentation part 24.5155044 magnetization free energy = -0.505714510944E+03 energy without entropy= -0.505714510944E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9123 2 -38.9123 3 -39.2363 4 -39.2363 5 -95.6926 6 -95.6926 7 -95.6926 8 -95.6926 9 -75.3695 10 -75.3695 11 -75.3695 12 -75.3695 13 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3.65838 0.006485 -0.000623 -0.002838 0.29135 0.36965 8.24846 -0.006485 -0.000623 0.002838 3.36444 3.23109 20.17177 -0.006485 0.000623 0.002838 10.80493 3.23109 15.58170 0.006485 0.000623 -0.002838 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5764884910 eV energy without entropy= -511.5764884910 energy(sigma->0) = -511.57648849 d Force = 0.3743692E-03[ 0.333E-03, 0.416E-03] d Energy = 0.4243743E-03-0.500E-04 d Force = 0.7495014E+00[ 0.749E+00, 0.750E+00] d Ewald = 0.1515363E+01-0.766E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000424 1 .order -0.000428 -0.000473 -0.000383 (g-gl).g = 0.163E-02 g.g = 0.155E-02 gl.gl = 0.230E-02 g(Force) = 0.147E-02 g(Stress)= 0.829E-04 ortho =-0.826E-04 gamma = 0.71067 trial = 0.31636 opt step = 1.26545 (harmonic = 1.65785) maximal distance =0.00220844 next E = -511.577303 (d E = -0.00124) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4036668E-02 (-0.3812858E-01) number of electron 319.9999999 magnetization augmentation part 24.4980394 magnetization free energy = -0.505710475706E+03 energy without entropy= -0.505710475706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.4759628E-03 (-0.8719516E-03) number of electron 319.9999999 magnetization augmentation part 24.5124226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 1.2487 free energy = -0.505709999743E+03 energy without entropy= -0.505709999743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1405171E-03 (-0.5733405E-04) number of electron 319.9999999 magnetization augmentation part 24.5164981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2440 1.1574 1.3307 free energy = -0.505709859226E+03 energy without entropy= -0.505709859226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1642546E-04 (-0.7447502E-05) number of electron 319.9999999 magnetization augmentation part 24.5144836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 2.2492 1.0445 1.0445 free energy = -0.505709842801E+03 energy without entropy= -0.505709842801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.5091460E-06 (-0.1344092E-05) number of electron 319.9999999 magnetization augmentation part 24.5144836 magnetization free energy = -0.505709842291E+03 energy without entropy= -0.505709842291E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9014 2 -38.9014 3 -39.2346 4 -39.2346 5 -95.6925 6 -95.6925 7 -95.6925 8 -95.6925 9 -75.3706 10 -75.3706 11 -75.3706 12 -75.3706 13 -75.2937 14 -75.2937 15 -75.2937 16 -75.2937 17 -75.3003 18 -75.3003 19 -75.3003 20 -75.3003 21 -75.3309 22 -75.3309 23 -75.3309 24 -75.3309 25 -75.2165 26 -75.2165 27 -75.2165 28 -75.2165 29 -75.0780 30 -75.0780 31 -75.0780 32 -75.0780 33 -75.2939 34 -75.2939 35 -75.2939 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----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5771999257 eV energy without entropy= -511.5771999257 energy(sigma->0) = -511.57719993 d Force = 0.6194012E-03[ 0.240E-03, 0.999E-03] d Energy = 0.7114347E-03-0.920E-04 d Force = 0.2245977E+01[ 0.224E+01, 0.225E+01] d Ewald = 0.4544938E+01-0.230E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7330869E-03 (-0.1830891E-02) number of electron 319.9999998 magnetization augmentation part 24.5118648 magnetization free energy = -0.505709109714E+03 energy without entropy= -0.505709109714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8884599E-05 (-0.3828952E-04) number of electron 319.9999998 magnetization augmentation part 24.5146344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2328 1.2328 free energy = -0.505709100829E+03 energy without entropy= -0.505709100829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.5883856E-05 (-0.2209547E-05) number of electron 319.9999998 magnetization augmentation part 24.5146344 magnetization free energy = -0.505709094945E+03 energy without entropy= -0.505709094945E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9000 2 -38.9000 3 -39.2344 4 -39.2344 5 -95.6908 6 -95.6908 7 -95.6908 8 -95.6908 9 -75.3692 10 -75.3692 11 -75.3692 12 -75.3692 13 -75.2914 14 -75.2914 15 -75.2914 16 -75.2914 17 -75.2990 18 -75.2990 19 -75.2990 20 -75.2990 21 -75.3320 22 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0.000000 0.000000 0.000000 -1.87725 0.00000 11.93844 0.000000 0.000000 0.000000 4.00860 3.16021 5.95220 0.000000 0.000862 -0.000000 7.07857 0.44013 17.87363 -0.000000 -0.000862 0.000000 8.14709 3.21653 2.91087 -0.023859 -0.041508 -0.021047 9.76456 3.21653 8.95951 0.023859 -0.041508 0.021047 2.94009 0.38382 20.91496 0.023859 0.041508 0.021047 1.32261 0.38382 14.86632 -0.023859 0.041508 -0.021047 2.19277 0.67972 3.23314 0.008500 0.020276 -0.009539 5.82443 0.67972 8.67127 -0.008500 0.020276 0.009539 8.89440 2.92063 20.59269 -0.008500 -0.020276 0.009539 5.26275 2.92063 15.15456 0.008500 -0.020276 -0.009539 9.17410 3.17422 3.97647 0.033669 0.018845 0.012985 8.73755 3.17422 7.89390 -0.033669 0.018845 -0.012985 1.91307 0.42612 19.84936 -0.033669 -0.018845 -0.012985 2.34962 0.42612 15.93192 0.033669 -0.018845 0.012985 8.78206 3.53348 1.58680 -0.004109 0.001085 0.025028 9.12960 3.53348 10.28357 0.004109 0.001085 -0.025028 2.30512 0.06687 22.23902 0.004109 -0.001085 -0.025028 1.95758 0.06687 13.54226 -0.004109 -0.001085 0.025028 7.46440 1.89233 2.79685 0.002691 0.001047 -0.016115 10.44725 1.89233 9.07352 -0.002691 0.001047 0.016115 3.62277 1.70801 21.02898 -0.002691 -0.001047 0.016115 0.63993 1.70801 14.75231 0.002691 -0.001047 -0.016115 10.61363 1.58837 1.05609 0.011329 0.006307 0.016206 7.29802 1.58837 10.81429 -0.011329 0.006307 -0.016206 0.47355 2.01198 22.76974 -0.011329 -0.006307 -0.016206 3.78915 2.01198 13.01154 0.011329 -0.006307 0.016206 5.01641 2.37267 1.64494 0.008409 -0.006408 0.025370 3.00079 2.37267 10.25947 -0.008409 -0.006408 -0.025370 6.07077 1.22768 22.18089 -0.008409 0.006408 -0.025370 8.08638 1.22768 13.56636 0.008409 0.006408 0.025370 7.92763 0.39952 0.47022 0.000843 0.017196 0.010093 0.08957 0.39952 11.43418 -0.000843 0.017196 -0.010093 3.15954 3.20083 23.35560 -0.000843 -0.017196 -0.010093 10.99761 3.20083 12.39165 0.000843 -0.017196 0.010093 7.65786 1.06178 6.67296 0.027208 -0.003088 -0.013996 10.25380 1.06178 5.19741 -0.027208 -0.003088 0.013996 3.42932 2.53856 17.15287 -0.027208 0.003088 0.013996 0.83338 2.53856 18.62842 0.027208 0.003088 -0.013996 2.69407 1.77070 6.71185 -0.005147 -0.029438 0.008707 5.32313 1.77070 5.19256 0.005147 -0.029438 -0.008707 8.39310 1.82965 17.11398 0.005147 0.029438 -0.008707 5.76405 1.82965 18.63327 -0.005147 0.029438 0.008707 12.73610 3.17799 4.22393 0.003230 0.011879 -0.012545 5.17556 3.17799 7.64645 -0.003230 0.011879 0.012545 -1.64892 0.42235 19.60190 -0.003230 -0.011879 0.012545 5.91162 0.42235 16.17938 0.003230 -0.011879 -0.012545 11.13886 1.35887 1.85921 -0.005442 0.004595 -0.018266 6.77279 1.35887 10.01117 0.005442 0.004595 0.018266 -0.05169 2.24148 21.96662 0.005442 -0.004595 0.018266 4.31439 2.24148 13.81466 -0.005442 -0.004595 -0.018266 10.00539 2.33544 1.28071 0.008938 -0.006788 -0.006946 7.90626 2.33544 10.58966 -0.008938 -0.006788 0.006946 1.08178 1.26491 22.54512 -0.008938 0.006788 0.006946 3.18092 1.26491 13.23617 0.008938 0.006788 -0.006946 4.53313 1.51243 1.56568 -0.001122 0.012746 -0.001705 3.48407 1.51243 10.33872 0.001122 0.012746 0.001705 6.55404 2.08792 22.26015 0.001122 -0.012746 0.001705 7.60311 2.08792 13.48710 -0.001122 -0.012746 -0.001705 5.83803 2.18117 2.15491 -0.024853 0.010102 -0.005224 2.17917 2.18117 9.74950 0.024853 0.010102 0.005224 5.24915 1.41917 21.67092 0.024853 -0.010102 0.005224 8.90800 1.41917 14.07633 -0.024853 -0.010102 -0.005224 7.66714 0.98810 1.21223 -0.005332 -0.001980 -0.013506 0.35006 0.98810 10.69218 0.005332 -0.001980 0.013506 3.42003 2.61225 22.61360 0.005332 0.001980 0.013506 10.73712 2.61225 13.13365 -0.005332 0.001980 -0.013506 3.40929 0.25872 23.74638 -0.014510 0.009118 -0.007566 0.85341 0.25872 12.03491 0.014510 0.009118 0.007566 7.67788 3.34162 0.07945 0.014510 -0.009118 0.007566 10.23377 3.34162 11.79092 -0.014510 -0.009118 -0.007566 7.05408 0.70983 7.37678 -0.014709 -0.007577 0.020840 0.96312 0.70983 4.52762 0.014709 -0.007577 -0.020840 4.03309 2.89051 16.44904 0.014709 0.007577 -0.020840 10.12406 2.89051 19.29821 -0.014709 0.007577 0.020840 8.08508 1.85971 7.09363 -0.005140 -0.000994 0.004325 9.82657 1.85971 4.77674 0.005140 -0.000994 -0.004325 3.00209 1.74064 16.73220 0.005140 0.000994 -0.004325 1.26061 1.74064 19.04909 -0.005140 0.000994 0.004325 3.02983 0.96791 7.18248 -0.018442 0.021511 -0.017695 4.98737 0.96791 4.72192 0.018442 0.021511 0.017695 8.05734 2.63243 16.64335 0.018442 -0.021511 0.017695 6.09981 2.63243 19.10390 -0.018442 -0.021511 -0.017695 1.83428 1.53796 6.28822 -0.002037 0.003477 -0.011329 6.18292 1.53796 5.61618 0.002037 0.003477 0.011329 9.25289 2.06239 17.53760 0.002037 -0.003477 0.011329 4.90426 2.06239 18.20965 -0.002037 -0.003477 -0.011329 2.71951 2.36183 3.72211 0.005546 0.003536 -0.005430 5.29769 2.36183 8.18230 -0.005546 0.003536 0.005430 8.36767 1.23852 20.10372 -0.005546 -0.003536 0.005430 5.78948 1.23852 15.64353 0.005546 -0.003536 -0.005430 7.72797 0.36999 3.65599 0.004967 -0.007697 -0.000025 0.28923 0.36999 8.24841 -0.004967 -0.007697 0.000025 3.35921 3.23036 20.16984 -0.004967 0.007697 0.000025 10.79794 3.23036 15.57742 0.004967 0.007697 -0.000025 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5775689654 eV energy without entropy= -511.5775689654 energy(sigma->0) = -511.57756897 d Force = 0.3579216E-03[ 0.336E-03, 0.380E-03] d Energy = 0.3690397E-03-0.111E-04 d Force = 0.3174410E+00[ 0.317E+00, 0.317E+00] d Ewald = 0.7912322E+00-0.474E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000369 1 .order -0.000367 -0.000389 -0.000344 (g-gl).g = 0.334E-02 g.g = 0.383E-02 gl.gl = 0.155E-02 g(Force) = 0.382E-02 g(Stress)= 0.113E-04 ortho = 0.296E-03 gamma = 2.15149 trial = 0.08721 opt step = 0.34883 (harmonic = 0.75504) maximal distance =0.00164304 next E = -511.578885 (d E = -0.00169) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2370537E-02 (-0.1640029E-01) number of electron 319.9999998 magnetization augmentation part 24.5069080 magnetization free energy = -0.505706730292E+03 energy without entropy= -0.505706730292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1000307E-03 (-0.3392443E-03) number of electron 319.9999998 magnetization augmentation part 24.5152517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 1.2452 free energy = -0.505706630261E+03 energy without entropy= -0.505706630261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5334678E-04 (-0.2158590E-04) number of electron 319.9999998 magnetization augmentation part 24.5177401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 1.0718 1.4432 free energy = -0.505706576915E+03 energy without entropy= -0.505706576915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5307127E-05 (-0.2883380E-05) number of electron 319.9999998 magnetization augmentation part 24.5177401 magnetization free energy = -0.505706571607E+03 energy without entropy= -0.505706571607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8976 2 -38.8976 3 -39.2327 4 -39.2327 5 -95.6899 6 -95.6899 7 -95.6899 8 -95.6899 9 -75.3666 10 -75.3666 11 -75.3666 12 -75.3666 13 -75.2868 14 -75.2868 15 -75.2868 16 -75.2868 17 -75.2969 18 -75.2969 19 -75.2969 20 -75.2969 21 -75.3358 22 -75.3358 23 -75.3358 24 -75.3358 25 -75.2126 26 -75.2126 27 -75.2126 28 -75.2126 29 -75.0755 30 -75.0755 31 -75.0755 32 -75.0755 33 -75.2902 34 -75.2902 35 -75.2902 36 -75.2902 37 -75.6788 38 -75.6788 39 -75.6788 40 -75.6788 41 -75.2972 42 -75.2972 43 -75.2972 44 -75.2972 45 -75.4146 46 -75.4146 47 -75.4146 48 -75.4146 49 -38.8112 50 -38.8112 51 -38.8112 52 -38.8112 53 -38.7369 54 -38.7369 55 -38.7369 56 -38.7369 57 -38.5629 58 -38.5629 59 -38.5629 60 -38.5629 61 -38.7117 62 -38.7117 63 -38.7117 64 -38.7117 65 -38.9477 66 -38.9477 67 -38.9477 68 -38.9477 69 -38.8934 70 -38.8934 71 -38.8934 72 -38.8934 73 -39.0674 74 -39.0674 75 -39.0674 76 -39.0674 77 -38.8889 78 -38.8889 79 -38.8889 80 -38.8889 81 -38.7348 82 -38.7348 83 -38.7348 84 -38.7348 85 -38.8345 86 -38.8345 87 -38.8345 88 -38.8345 89 -38.9969 90 -38.9969 91 -38.9969 92 -38.9969 93 -38.8971 94 -38.8971 95 -38.8971 96 -38.8971 E-fermi : -1.2060 XC(G=0): -8.3829 alpha+bet : -6.8529 Fermi energy: -1.2059744829 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0802 2.00000 2 -24.0790 2.00000 3 -24.0777 2.00000 4 -24.0765 2.00000 5 -20.5775 2.00000 6 -20.5694 2.00000 7 -20.3913 2.00000 8 -20.3569 2.00000 9 -20.2734 2.00000 10 -20.2489 2.00000 11 -20.1431 2.00000 12 -20.1405 2.00000 13 -20.1132 2.00000 14 -20.1098 2.00000 15 -20.0967 2.00000 16 -20.0853 2.00000 17 -20.0265 2.00000 18 -20.0209 2.00000 19 -20.0054 2.00000 20 -19.9611 2.00000 21 -19.9541 2.00000 22 -19.9388 2.00000 23 -19.9253 2.00000 24 -19.8907 2.00000 25 -19.8715 2.00000 26 -19.8696 2.00000 27 -19.7907 2.00000 28 -19.7810 2.00000 29 -19.7622 2.00000 30 -19.7580 2.00000 31 -19.7475 2.00000 32 -19.7354 2.00000 33 -19.6748 2.00000 34 -19.6710 2.00000 35 -19.6703 2.00000 36 -19.6620 2.00000 37 -19.6261 2.00000 38 -19.6036 2.00000 39 -19.5829 2.00000 40 -19.5631 2.00000 41 -9.9742 2.00000 42 -9.9402 2.00000 43 -9.9123 2.00000 44 -9.8762 2.00000 45 -8.7176 2.00000 46 -8.7079 2.00000 47 -8.5779 2.00000 48 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2.00000 101 -4.4415 2.00000 102 -4.4091 2.00000 103 -4.3003 2.00000 104 -4.2788 2.00000 105 -3.8316 2.00000 106 -3.7849 2.00000 107 -3.7591 2.00000 108 -3.7547 2.00000 109 -3.7321 2.00000 110 -3.6920 2.00000 111 -3.6817 2.00000 112 -3.6723 2.00000 113 -3.5861 2.00000 114 -3.5580 2.00000 115 -3.5114 2.00000 116 -3.4572 2.00000 117 -3.4007 2.00000 118 -3.3828 2.00000 119 -3.3763 2.00000 120 -3.3651 2.00000 121 -3.3432 2.00000 122 -3.3365 2.00000 123 -3.3202 2.00000 124 -3.3185 2.00000 125 -3.0674 2.00000 126 -3.0663 2.00000 127 -3.0410 2.00000 128 -3.0319 2.00000 129 -2.7935 2.00000 130 -2.7912 2.00000 131 -2.4038 2.00000 132 -2.3922 2.00000 133 -2.3710 2.00000 134 -2.3436 2.00000 135 -2.3311 2.00000 136 -2.3048 2.00000 137 -2.2281 2.00000 138 -2.1926 2.00000 139 -2.1471 2.00000 140 -2.1425 2.00000 141 -2.1209 2.00000 142 -2.0342 2.00000 143 -2.0226 2.00000 144 -1.9582 2.00000 145 -1.7863 2.00000 146 -1.7720 2.00000 147 -1.7611 2.00000 148 -1.7490 2.00000 149 -1.7221 2.00000 150 -1.7144 2.00000 151 -1.7046 2.00000 152 -1.6924 2.00000 153 -1.6861 2.00000 154 -1.6829 2.00000 155 -1.6823 2.00000 156 -1.6661 2.00000 157 -1.6395 2.00000 158 -1.5795 2.00000 159 -1.5158 2.00000 160 -1.4920 2.00000 161 3.9306 0.00000 162 4.3723 0.00000 163 4.4075 0.00000 164 5.2416 0.00000 165 5.8280 0.00000 166 6.4276 0.00000 167 6.8888 0.00000 168 6.9346 0.00000 169 6.9419 0.00000 170 7.1374 0.00000 171 7.1544 0.00000 172 7.2393 0.00000 173 7.2413 0.00000 174 7.2779 0.00000 175 7.3471 0.00000 176 7.3685 0.00000 177 7.4794 0.00000 178 7.4818 0.00000 179 7.6415 0.00000 180 7.8734 0.00000 181 7.8761 0.00000 182 7.9915 0.00000 183 8.0474 0.00000 184 8.1282 0.00000 185 8.2389 0.00000 186 8.2462 0.00000 187 8.3216 0.00000 188 8.4038 0.00000 189 8.5628 0.00000 190 8.6169 0.00000 191 8.6386 0.00000 192 8.7289 0.00000 193 8.7374 0.00000 194 8.7632 0.00000 195 9.0612 0.00000 196 9.0668 0.00000 197 9.1018 0.00000 198 9.2398 0.00000 199 9.2680 0.00000 200 9.2887 0.00000 201 9.2930 0.00000 202 9.4047 0.00000 203 9.5174 0.00000 204 9.5511 0.00000 205 9.6113 0.00000 206 9.6541 0.00000 207 9.6875 0.00000 208 9.7599 0.00000 209 9.8673 0.00000 210 9.8767 0.00000 211 9.8932 0.00000 212 9.9066 0.00000 213 10.2251 0.00000 214 10.3136 0.00000 215 10.3836 0.00000 216 10.3866 0.00000 217 10.4641 0.00000 218 10.5191 0.00000 219 10.5243 0.00000 220 10.6495 0.00000 221 10.6991 0.00000 222 10.7242 0.00000 223 10.7646 0.00000 224 10.7785 0.00000 k-point 2 : 0.3333 -0.0000 -0.0000 band No. band energies occupation 1 -24.0745 2.00000 2 -24.0735 2.00000 3 -24.0727 2.00000 4 -24.0712 2.00000 5 -20.5555 2.00000 6 -20.5534 2.00000 7 -20.4198 2.00000 8 -20.4058 2.00000 9 -20.2876 2.00000 10 -20.2831 2.00000 11 -20.2408 2.00000 12 -20.2014 2.00000 13 -20.1724 2.00000 14 -20.1197 2.00000 15 -20.1023 2.00000 16 -20.0817 2.00000 17 -20.0632 2.00000 18 -20.0352 2.00000 19 -20.0180 2.00000 20 -20.0068 2.00000 21 -19.9775 2.00000 22 -19.9701 2.00000 23 -19.9454 2.00000 24 -19.8831 2.00000 25 -19.8696 2.00000 26 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3.35665 3.23011 20.16884 -0.003308 0.003751 0.004857 10.79451 3.23011 15.57535 0.003308 0.003751 -0.004857 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5783962158 eV energy without entropy= -511.5783962158 energy(sigma->0) = -511.57839622 d Force = 0.8154654E-03[ 0.624E-03, 0.101E-02] d Energy = 0.8272504E-03-0.118E-04 d Force = 0.9513987E+00[ 0.951E+00, 0.952E+00] d Ewald = 0.2373427E+01-0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5697270E-02 (-0.6558315E-01) number of electron 319.9999999 magnetization augmentation part 24.5002234 magnetization free energy = -0.505700879645E+03 energy without entropy= -0.505700879645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.3735271E-03 (-0.1366886E-02) number of electron 319.9999999 magnetization augmentation part 24.5169754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 1.2359 free energy = -0.505700506118E+03 energy without entropy= -0.505700506118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2043158E-03 (-0.8345439E-04) number of electron 319.9999999 magnetization augmentation part 24.5218118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 1.0744 1.4286 free energy = -0.505700301802E+03 energy without entropy= -0.505700301802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2224965E-04 (-0.1120268E-04) number of electron 319.9999999 magnetization augmentation part 24.5194259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 2.0692 1.0302 1.0302 free energy = -0.505700279552E+03 energy without entropy= -0.505700279552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.1013337E-05 (-0.1568260E-05) number of electron 319.9999999 magnetization augmentation part 24.5194259 magnetization free energy = -0.505700278539E+03 energy without entropy= -0.505700278539E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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----------------------------------------------------------------------------------------------- -.432E-11 0.109E-10 0.459E-10 -.117E-12 0.121E-12 0.341E-12 -.699E-14 -.107E-13 0.142E-13 -.412E-11 -.243E-11 0.100E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.87732 0.00000 11.93634 0.000000 -0.000000 0.000000 4.00412 3.15959 5.95043 -0.000000 -0.004278 0.000000 7.06958 0.44024 17.86903 0.000000 0.004278 -0.000000 8.13965 3.21465 2.90878 0.040761 0.052775 0.024680 9.75416 3.21465 8.95660 -0.040761 0.052775 -0.024680 2.93405 0.38518 20.91068 -0.040761 -0.052775 -0.024680 1.31954 0.38518 14.86286 0.040761 -0.052775 0.024680 2.19142 0.68075 3.23047 -0.000532 -0.004355 0.004810 5.81682 0.68075 8.67039 0.000532 -0.004355 -0.004810 8.88228 2.91907 20.58899 0.000532 0.004355 -0.004810 5.25688 2.91907 15.14907 -0.000532 0.004355 0.004810 9.16810 3.17401 3.97454 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18.20189 0.008973 -0.003745 -0.005862 2.71855 2.36139 3.71848 0.004299 0.011151 -0.001881 5.28969 2.36139 8.18237 -0.004299 0.011151 0.001881 8.35514 1.23844 20.10097 -0.004299 -0.011151 0.001881 5.78401 1.23844 15.63708 0.004299 -0.011151 -0.001881 7.72217 0.37022 3.65261 0.000116 0.003595 -0.013958 0.28607 0.37022 8.24824 -0.000116 0.003595 0.013958 3.35152 3.22961 20.16684 -0.000116 -0.003595 0.013958 10.78763 3.22961 15.57121 0.000116 -0.003595 -0.013958 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5788109087 eV energy without entropy= -511.5788109087 energy(sigma->0) = -511.57881091 d Force = 0.4905866E-03[-0.267E-03, 0.125E-02] d Energy = 0.4146929E-03 0.759E-04 d Force = 0.1899016E+01[ 0.190E+01, 0.190E+01] d Ewald = 0.4745825E+01-0.285E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1780468E-02 (-0.4160354E-02) number of electron 319.9999999 magnetization augmentation part 24.5236979 magnetization free energy = -0.505702060020E+03 energy without entropy= -0.505702060020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2657263E-04 (-0.8694801E-04) number of electron 319.9999999 magnetization augmentation part 24.5194097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 1.2341 free energy = -0.505702033448E+03 energy without entropy= -0.505702033448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1191584E-04 (-0.5505682E-05) number of electron 319.9999999 magnetization augmentation part 24.5181397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 1.0929 1.3956 free energy = -0.505702021532E+03 energy without entropy= -0.505702021532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1551642E-05 (-0.6718349E-06) number of electron 319.9999999 magnetization augmentation part 24.5181397 magnetization free energy = -0.505702019980E+03 energy without entropy= -0.505702019980E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8961 2 -38.8961 3 -39.2296 4 -39.2296 5 -95.6875 6 -95.6875 7 -95.6875 8 -95.6875 9 -75.3623 10 -75.3622 11 -75.3623 12 -75.3622 13 -75.2796 14 -75.2796 15 -75.2796 16 -75.2796 17 -75.2940 18 -75.2940 19 -75.2940 20 -75.2940 21 -75.3426 22 -75.3426 23 -75.3426 24 -75.3426 25 -75.2107 26 -75.2107 27 -75.2107 28 -75.2107 29 -75.0754 30 -75.0754 31 -75.0754 32 -75.0754 33 -75.2878 34 -75.2878 35 -75.2878 36 -75.2878 37 -75.6728 38 -75.6728 39 -75.6728 40 -75.6728 41 -75.2889 42 -75.2889 43 -75.2889 44 -75.2889 45 -75.4103 46 -75.4103 47 -75.4103 48 -75.4103 49 -38.8132 50 -38.8132 51 -38.8132 52 -38.8132 53 -38.7363 54 -38.7363 55 -38.7363 56 -38.7363 57 -38.5637 58 -38.5637 59 -38.5637 60 -38.5637 61 -38.7178 62 -38.7178 63 -38.7178 64 -38.7178 65 -38.9536 66 -38.9536 67 -38.9536 68 -38.9536 69 -38.8855 70 -38.8854 71 -38.8855 72 -38.8854 73 -39.0546 74 -39.0546 75 -39.0546 76 -39.0546 77 -38.8828 78 -38.8828 79 -38.8828 80 -38.8828 81 -38.7358 82 -38.7358 83 -38.7358 84 -38.7358 85 -38.8210 86 -38.8210 87 -38.8210 88 -38.8210 89 -38.9914 90 -38.9914 91 -38.9914 92 -38.9914 93 -38.8983 94 -38.8983 95 -38.8983 96 -38.8983 E-fermi : -1.2011 XC(G=0): -8.3857 alpha+bet : -6.8571 Fermi energy: -1.2010671732 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-0.000000 0.000000 -0.000000 -1.87731 0.00000 11.93669 -0.000000 0.000000 -0.000000 4.00487 3.15970 5.95073 -0.000000 -0.003577 0.000000 7.07109 0.44022 17.86980 0.000000 0.003577 -0.000000 8.14090 3.21496 2.90913 0.030758 0.037801 0.018367 9.75590 3.21496 8.95709 -0.030758 0.037801 -0.018367 2.93506 0.38495 20.91140 -0.030758 -0.037801 -0.018367 1.32006 0.38495 14.86344 0.030758 -0.037801 0.018367 2.19165 0.68058 3.23092 0.000617 0.000259 0.001461 5.81810 0.68058 8.67054 -0.000617 0.000259 -0.001461 8.88431 2.91934 20.58961 -0.000617 -0.000259 -0.001461 5.25786 2.91934 15.14999 0.000617 -0.000259 0.001461 9.16910 3.17404 3.97486 -0.005456 0.002963 -0.013964 8.72770 3.17404 7.89135 0.005456 0.002963 0.013964 1.90686 0.42587 19.84566 0.005456 -0.002963 0.013964 2.34826 0.42587 15.92917 -0.005456 -0.002963 -0.013964 8.77642 3.53378 1.58625 0.002051 -0.013210 -0.003997 9.12038 3.53378 10.27996 -0.002051 -0.013210 0.003997 2.29954 0.06613 22.23427 -0.002051 0.013210 0.003997 1.95558 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-0.011395 3.42560 2.53733 17.14903 -0.002395 0.043494 -0.011395 0.82952 2.53733 18.62580 0.002395 0.043494 0.011395 2.68983 1.76920 6.70909 -0.029572 0.024925 -0.022092 5.31991 1.76920 5.19237 0.029572 0.024925 0.022092 8.38612 1.83071 17.11144 0.029572 -0.024925 0.022092 5.75605 1.83071 18.62816 -0.029572 -0.024925 -0.022092 12.72589 3.17790 4.22005 0.009474 -0.006211 0.001944 5.17091 3.17790 7.64616 -0.009474 -0.006211 -0.001944 -1.64993 0.42202 19.60048 -0.009474 0.006211 -0.001944 5.90505 0.42202 16.17436 0.009474 0.006211 0.001944 11.13134 1.35859 1.85671 0.012138 0.000118 0.010547 6.76546 1.35859 10.00950 -0.012138 0.000118 -0.010547 -0.05539 2.24133 21.96382 -0.012138 -0.000118 -0.010547 4.31050 2.24133 13.81102 0.012138 -0.000118 0.010547 9.99802 2.33502 1.27844 0.005917 0.002333 -0.001627 7.89878 2.33502 10.58778 -0.005917 0.002333 0.001627 1.07794 1.26489 22.54209 -0.005917 -0.002333 0.001627 3.17717 1.26489 13.23275 0.005917 -0.002333 -0.001627 4.52784 1.51362 1.56505 -0.002443 0.001860 0.001902 3.48190 1.51362 10.33640 0.002443 0.001860 -0.001902 6.54812 2.08630 22.25547 0.002443 -0.001860 -0.001902 7.59406 2.08630 13.48413 -0.002443 -0.001860 0.001902 5.83169 2.18218 2.15596 -0.002612 0.000150 0.008731 2.17805 2.18218 9.74550 0.002612 0.000150 -0.008731 5.24427 1.41773 21.66457 0.002612 -0.000150 -0.008731 8.89790 1.41773 14.07503 -0.002612 -0.000150 0.008731 7.65955 0.98913 1.21042 -0.015292 0.019520 0.011969 0.35020 0.98913 10.69103 0.015292 0.019520 -0.011969 3.41641 2.61079 22.61010 0.015292 -0.019520 -0.011969 10.72576 2.61079 13.12950 -0.015292 -0.019520 0.011969 3.40189 0.26072 23.74043 0.009377 0.013574 0.012200 0.85322 0.26072 12.03441 -0.009377 0.013574 -0.012200 7.67406 3.33920 0.08009 -0.009377 -0.013574 -0.012200 10.22274 3.33920 11.78612 0.009377 -0.013574 0.012200 7.04789 0.70914 7.37725 0.005463 0.008879 -0.011283 0.96185 0.70914 4.52421 -0.005463 0.008879 0.011283 4.02807 2.89077 16.44328 -0.005463 -0.008879 0.011283 10.11411 2.89077 19.29632 0.005463 -0.008879 -0.011283 8.07921 1.85871 7.09339 -0.001827 0.018672 0.006141 9.81759 1.85871 4.77282 0.001827 0.018672 -0.006141 2.99675 1.74120 16.72714 0.001827 -0.018672 -0.006141 1.25837 1.74120 19.04770 -0.001827 -0.018672 0.006141 3.02416 0.96778 7.18019 -0.000962 -0.023510 0.005563 4.98559 0.96778 4.72126 0.000962 -0.023510 -0.005563 8.05180 2.63214 16.64033 0.000962 0.023510 -0.005563 6.09037 2.63214 19.09926 -0.000962 0.023510 0.005563 1.82999 1.53745 6.28412 0.006943 0.003644 -0.007005 6.17975 1.53745 5.61733 -0.006943 0.003644 0.007005 9.24597 2.06247 17.53640 -0.006943 -0.003644 0.007005 4.89621 2.06247 18.20319 0.006943 -0.003644 -0.007005 2.71871 2.36146 3.71909 0.004524 0.010010 -0.002438 5.29103 2.36146 8.18236 -0.004524 0.010010 0.002438 8.35725 1.23845 20.10143 -0.004524 -0.010010 0.002438 5.78493 1.23845 15.63816 0.004524 -0.010010 -0.002438 7.72315 0.37018 3.65318 0.000896 0.001400 -0.011484 0.28660 0.37018 8.24827 -0.000896 0.001400 0.011484 3.35281 3.22974 20.16734 -0.000896 -0.001400 0.011484 10.78936 3.22974 15.57225 0.000896 -0.001400 -0.011484 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5788625896 eV energy without entropy= -511.5788625896 energy(sigma->0) = -511.57886259 d Force = 0.1425535E-04[-0.387E-04, 0.672E-04] d Energy = 0.5168089E-04-0.374E-04 d Force =-0.4782907E+00[-0.478E+00,-0.478E+00] d Ewald =-0.1195139E+01 0.717E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1191795E-02 (-0.7297253E-02) number of electron 319.9999999 magnetization augmentation part 24.5137888 magnetization free energy = -0.505700829737E+03 energy without entropy= -0.505700829737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2260692E-04 (-0.1468681E-03) number of electron 319.9999999 magnetization augmentation part 24.5178914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1245 1.1245 free energy = -0.505700852344E+03 energy without entropy= -0.505700852344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2057344E-04 (-0.5595428E-05) number of electron 319.9999999 magnetization augmentation part 24.5189465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 1.1468 1.3987 free energy = -0.505700831770E+03 energy without entropy= -0.505700831770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2857116E-05 (-0.1075162E-05) number of electron 319.9999999 magnetization augmentation part 24.5189465 magnetization free energy = -0.505700828913E+03 energy without entropy= -0.505700828913E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8945 2 -38.8945 3 -39.2283 4 -39.2283 5 -95.6876 6 -95.6876 7 -95.6876 8 -95.6876 9 -75.3620 10 -75.3620 11 -75.3620 12 -75.3620 13 -75.2806 14 -75.2806 15 -75.2806 16 -75.2806 17 -75.2931 18 -75.2931 19 -75.2931 20 -75.2931 21 -75.3419 22 -75.3419 23 -75.3419 24 -75.3419 25 -75.2086 26 -75.2086 27 -75.2086 28 -75.2086 29 -75.0736 30 -75.0736 31 -75.0736 32 -75.0736 33 -75.2859 34 -75.2859 35 -75.2859 36 -75.2859 37 -75.6710 38 -75.6710 39 -75.6710 40 -75.6710 41 -75.2866 42 -75.2866 43 -75.2866 44 -75.2866 45 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0.003165 4.98518 0.96764 4.72118 0.002522 -0.019794 -0.003165 8.05051 2.63233 16.63992 0.002522 0.019794 -0.003165 6.08812 2.63233 19.09855 -0.002522 0.019794 0.003165 1.82900 1.53741 6.28320 0.002104 0.001968 -0.009190 6.17895 1.53741 5.61779 -0.002104 0.001968 0.009190 9.24429 2.06256 17.53653 -0.002104 -0.001968 0.009190 4.89434 2.06256 18.20194 0.002104 -0.001968 -0.009190 2.71856 2.36153 3.71842 0.004288 0.010699 -0.001929 5.28939 2.36153 8.18257 -0.004288 0.010699 0.001929 8.35473 1.23843 20.10131 -0.004288 -0.010699 0.001929 5.78390 1.23843 15.63716 0.004288 -0.010699 -0.001929 7.72198 0.37025 3.65252 0.000384 0.001310 -0.011677 0.28597 0.37025 8.24847 -0.000384 0.001310 0.011677 3.35131 3.22971 20.16721 -0.000384 -0.001310 0.011677 10.78732 3.22971 15.57126 0.000384 -0.001310 -0.011677 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5792260856 eV energy without entropy= -511.5792260856 energy(sigma->0) = -511.57922609 d Force = 0.3688163E-03[ 0.325E-03, 0.412E-03] d Energy = 0.3634960E-03 0.532E-05 d Force = 0.8774002E+00[ 0.877E+00, 0.878E+00] d Ewald = 0.1548875E+01-0.671E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000363 1 .order -0.000365 -0.000410 -0.000321 (g-gl).g = 0.477E-02 g.g = 0.309E-02 gl.gl = 0.383E-02 g(Force) = 0.282E-02 g(Stress)= 0.273E-03 ortho = 0.585E-04 gamma = 1.24734 trial = 0.12932 opt step = 0.51727 (harmonic = 0.59513) maximal distance =0.00297670 next E = -511.579805 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4062731E-02 (-0.6548878E-01) number of electron 319.9999999 magnetization augmentation part 24.5037653 magnetization free energy = -0.505696769040E+03 energy without entropy= -0.505696769040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1975185E-03 (-0.1307398E-02) number of electron 319.9999999 magnetization augmentation part 24.5160779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 1.1335 free energy = -0.505696966558E+03 energy without entropy= -0.505696966558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1738107E-03 (-0.5005242E-04) number of electron 319.9999999 magnetization augmentation part 24.5191751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 1.1185 1.4468 free energy = -0.505696792748E+03 energy without entropy= -0.505696792748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2382792E-04 (-0.1059889E-04) number of electron 319.9999999 magnetization augmentation part 24.5176052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 2.1769 1.0045 1.0045 free energy = -0.505696768920E+03 energy without entropy= -0.505696768920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.9722353E-06 (-0.1534465E-05) number of electron 319.9999999 magnetization augmentation part 24.5176052 magnetization free energy = -0.505696769892E+03 energy without entropy= -0.505696769892E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8901 2 -38.8901 3 -39.2257 4 -39.2257 5 -95.6882 6 -95.6882 7 -95.6882 8 -95.6882 9 -75.3614 10 -75.3614 11 -75.3614 12 -75.3614 13 -75.2853 14 -75.2853 15 -75.2853 16 -75.2853 17 -75.2907 18 -75.2907 19 -75.2907 20 -75.2907 21 -75.3418 22 -75.3418 23 -75.3418 24 -75.3418 25 -75.2037 26 -75.2037 27 -75.2037 28 -75.2037 29 -75.0703 30 -75.0703 31 -75.0703 32 -75.0703 33 -75.2794 34 -75.2794 35 -75.2794 36 -75.2794 37 -75.6665 38 -75.6665 39 -75.6665 40 -75.6665 41 -75.2795 42 -75.2795 43 -75.2795 44 -75.2795 45 -75.4035 46 -75.4035 47 -75.4035 48 -75.4035 49 -38.8050 50 -38.8050 51 -38.8050 52 -38.8050 53 -38.7323 54 -38.7323 55 -38.7323 56 -38.7323 57 -38.5592 58 -38.5592 59 -38.5592 60 -38.5592 61 -38.7170 62 -38.7170 63 -38.7170 64 -38.7170 65 -38.9374 66 -38.9374 67 -38.9374 68 -38.9374 69 -38.8839 70 -38.8839 71 -38.8839 72 -38.8839 73 -39.0462 74 -39.0462 75 -39.0462 76 -39.0462 77 -38.8664 78 -38.8664 79 -38.8664 80 -38.8664 81 -38.7260 82 -38.7260 83 -38.7260 84 -38.7260 85 -38.8140 86 -38.8140 87 -38.8140 88 -38.8140 89 -38.9845 90 -38.9845 91 -38.9845 92 -38.9845 93 -38.8915 94 -38.8915 95 -38.8915 96 -38.8915 E-fermi : -1.1947 XC(G=0): -8.3895 alpha+bet : -6.8624 Fermi energy: -1.1946616452 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0788 2.00000 2 -24.0776 2.00000 3 -24.0762 2.00000 4 -24.0751 2.00000 5 -20.5653 2.00000 6 -20.5566 2.00000 7 -20.3815 2.00000 8 -20.3435 2.00000 9 -20.2673 2.00000 10 -20.2394 2.00000 11 -20.1380 2.00000 12 -20.1367 2.00000 13 -20.1062 2.00000 14 -20.1054 2.00000 15 -20.0906 2.00000 16 -20.0814 2.00000 17 -20.0224 2.00000 18 -20.0176 2.00000 19 -19.9986 2.00000 20 -19.9503 2.00000 21 -19.9454 2.00000 22 -19.9305 2.00000 23 -19.9132 2.00000 24 -19.8824 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0.362E+02 -.523E+01 -.464E+02 -.407E+02 0.480E+00 0.646E+01 0.454E+01 0.756E-04 -.130E-03 -.101E-03 ----------------------------------------------------------------------------------------------- 0.593E-11 0.122E-10 0.402E-10 0.173E-12 -.284E-13 0.249E-12 -.125E-13 -.187E-13 -.888E-15 0.323E-11 0.259E-11 -.887E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.87719 0.00000 11.93589 0.000000 -0.000000 -0.000000 4.00130 3.15964 5.94980 -0.000000 -0.008239 0.000000 7.06400 0.44047 17.86755 0.000000 0.008239 -0.000000 8.13562 3.21492 2.90822 0.006956 0.031612 -0.004633 9.74676 3.21492 8.95510 -0.006956 0.031612 0.004633 2.92967 0.38519 20.90913 -0.006956 -0.031612 0.004633 1.31853 0.38519 14.86225 0.006956 -0.031612 -0.004633 2.19061 0.68156 3.22905 -0.000771 -0.017869 0.015563 5.81199 0.68156 8.67056 0.000771 -0.017869 -0.015563 8.87469 2.91856 20.58830 0.000771 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5.61918 0.012701 -0.003007 0.016226 9.23926 2.06282 17.53693 0.012701 0.003007 0.016226 4.88873 2.06282 18.19817 -0.012701 0.003007 -0.016226 2.71811 2.36175 3.71639 0.003723 0.013417 -0.000409 5.28449 2.36175 8.18321 -0.003723 0.013417 0.000409 8.34719 1.23836 20.10096 -0.003723 -0.013417 0.000409 5.78081 1.23836 15.63414 0.003723 -0.013417 -0.000409 7.71849 0.37046 3.65053 -0.001135 0.000201 -0.012101 0.28410 0.37046 8.24908 0.001135 0.000201 0.012101 3.34680 3.22965 20.16682 0.001135 -0.000201 0.012101 10.78119 3.22965 15.56827 -0.001135 -0.000201 -0.012101 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5798365716 eV energy without entropy= -511.5798365716 energy(sigma->0) = -511.57983657 d Force = 0.6718014E-03[ 0.368E-03, 0.976E-03] d Energy = 0.6104860E-03 0.613E-04 d Force = 0.2629661E+01[ 0.263E+01, 0.263E+01] d Ewald = 0.4645805E+01-0.202E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1359877E-02 (-0.5916123E-02) number of electron 319.9999999 magnetization augmentation part 24.5134092 magnetization free energy = -0.505695409043E+03 energy without entropy= -0.505695409043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2195960E-04 (-0.1187858E-03) number of electron 319.9999999 magnetization augmentation part 24.5170523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 1.1489 free energy = -0.505695431003E+03 energy without entropy= -0.505695431003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1584004E-04 (-0.4484169E-05) number of electron 319.9999999 magnetization augmentation part 24.5180026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 1.0974 1.4951 free energy = -0.505695415163E+03 energy without entropy= -0.505695415163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1762171E-05 (-0.8686485E-06) number of electron 319.9999999 magnetization augmentation part 24.5180026 magnetization free energy = -0.505695413400E+03 energy without entropy= -0.505695413400E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8888 2 -38.8888 3 -39.2249 4 -39.2249 5 -95.6876 6 -95.6876 7 -95.6876 8 -95.6876 9 -75.3608 10 -75.3608 11 -75.3608 12 -75.3608 13 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----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -1.87717 0.00000 11.93571 -0.000000 -0.000000 -0.000000 4.00049 3.15963 5.94959 -0.000000 -0.009326 0.000000 7.06240 0.44053 17.86704 0.000000 0.009326 -0.000000 8.13443 3.21491 2.90802 0.001703 0.030213 -0.009508 9.74470 3.21491 8.95465 -0.001703 0.030213 0.009508 2.92846 0.38525 20.90861 -0.001703 -0.030213 0.009508 1.31819 0.38525 14.86199 0.001703 -0.030213 -0.009508 2.19037 0.68177 3.22863 -0.001801 -0.021139 0.018743 5.81061 0.68177 8.67056 0.001801 -0.021139 -0.018743 8.87252 2.91838 20.58801 0.001801 0.021139 -0.018743 5.25228 2.91838 15.14608 -0.001801 0.021139 0.018743 9.16301 3.17459 3.97305 -0.012387 -0.011281 -0.000307 8.71613 3.17459 7.88962 0.012387 -0.011281 0.000307 1.89989 0.42557 19.84359 0.012387 0.011281 0.000307 2.34677 0.42557 15.92701 -0.012387 0.011281 -0.000307 8.76973 3.53449 1.58579 0.013523 -0.021522 -0.023905 9.10941 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0.006327 7.64152 1.06246 6.67086 0.025233 -0.017412 0.042095 10.23761 1.06246 5.19181 -0.025233 -0.017412 -0.042095 3.42137 2.53769 17.14578 -0.025233 0.017412 -0.042095 0.82528 2.53769 18.62482 0.025233 0.017412 0.042095 2.68395 1.76853 6.70578 0.009390 0.022607 0.002366 5.31704 1.76853 5.19341 -0.009390 0.022607 -0.002366 8.37895 1.83162 17.11086 -0.009390 -0.022607 -0.002366 5.74586 1.83162 18.62322 0.009390 -0.022607 0.002366 12.71397 3.17826 4.21607 0.013815 -0.007888 0.007438 5.16517 3.17826 7.64660 -0.013815 -0.007888 -0.007438 -1.65107 0.42189 19.60057 -0.013815 0.007888 -0.007438 5.89773 0.42189 16.17003 0.013815 0.007888 0.007438 11.12270 1.35854 1.85440 0.007621 0.003555 0.003461 6.75643 1.35854 10.00827 -0.007621 0.003555 -0.003461 -0.05981 2.24162 21.96224 -0.007621 -0.003555 -0.003461 4.30646 2.24162 13.80836 0.007621 -0.003555 0.003461 9.98934 2.33509 1.27595 0.002417 0.010210 0.001772 7.88980 2.33509 10.58672 -0.002417 0.010210 -0.001772 1.07356 1.26507 22.54069 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0.70873 4.52088 -0.006925 0.010525 0.022004 4.02215 2.89143 16.43832 -0.006925 -0.010525 0.022004 10.10265 2.89143 19.29576 0.006925 -0.010525 -0.022004 8.07221 1.85847 7.09413 -0.023036 -0.011013 -0.018091 9.80692 1.85847 4.76855 0.023036 -0.011013 0.018091 2.99068 1.74168 16.72251 0.023036 0.011013 0.018091 1.25597 1.74168 19.04809 -0.023036 0.011013 -0.018091 3.01741 0.96710 7.17834 -0.009388 -0.005286 -0.007030 4.98357 0.96710 4.72084 0.009388 -0.005286 0.007030 8.04548 2.63306 16.63829 0.009388 0.005286 0.007030 6.07932 2.63306 19.09579 -0.009388 0.005286 -0.007030 1.82514 1.53726 6.27959 -0.017052 -0.004468 -0.018293 6.17584 1.53726 5.61960 0.017052 -0.004468 0.018293 9.23775 2.06289 17.53704 0.017052 0.004468 0.018293 4.88705 2.06289 18.19704 -0.017052 0.004468 -0.018293 2.71797 2.36182 3.71578 0.003553 0.014184 0.000025 5.28302 2.36182 8.18341 -0.003553 0.014184 -0.000025 8.34493 1.23833 20.10085 -0.003553 -0.014184 -0.000025 5.77988 1.23833 15.63323 0.003553 -0.014184 0.000025 7.71744 0.37053 3.64993 -0.001595 -0.000098 -0.012259 0.28354 0.37053 8.24926 0.001595 -0.000098 0.012259 3.34545 3.22963 20.16671 0.001595 0.000098 0.012259 10.77935 3.22963 15.56738 -0.001595 0.000098 -0.012259 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5798822152 eV energy without entropy= -511.5798822152 energy(sigma->0) = -511.57988222 d Force = 0.8396910E-04[ 0.576E-04, 0.110E-03] d Energy = 0.4564366E-04 0.383E-04 d Force = 0.7884741E+00[ 0.788E+00, 0.789E+00] d Ewald = 0.1393390E+01-0.605E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3196812E-03 (-0.1173635E-01) number of electron 319.9999999 magnetization augmentation part 24.5133074 magnetization free energy = -0.505695095481E+03 energy without entropy= -0.505695095481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1526650E-03 (-0.2292414E-03) number of electron 319.9999999 magnetization augmentation part 24.5157229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 1.1277 free energy = -0.505695248146E+03 energy without entropy= -0.505695248146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2145585E-04 (-0.5109316E-05) number of electron 319.9999999 magnetization augmentation part 24.5164233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 1.0578 1.7512 free energy = -0.505695226691E+03 energy without entropy= -0.505695226691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.4115533E-05 (-0.1606014E-05) number of electron 319.9999999 magnetization augmentation part 24.5164233 magnetization free energy = -0.505695222575E+03 energy without entropy= -0.505695222575E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8871 2 -38.8871 3 -39.2249 4 -39.2249 5 -95.6877 6 -95.6877 7 -95.6877 8 -95.6877 9 -75.3630 10 -75.3630 11 -75.3630 12 -75.3630 13 -75.2861 14 -75.2860 15 -75.2861 16 -75.2860 17 -75.2895 18 -75.2895 19 -75.2895 20 -75.2895 21 -75.3390 22 -75.3390 23 -75.3390 24 -75.3390 25 -75.1996 26 -75.1996 27 -75.1996 28 -75.1996 29 -75.0670 30 -75.0670 31 -75.0670 32 -75.0670 33 -75.2754 34 -75.2754 35 -75.2754 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-0.004543 -0.011184 8.07065 1.85835 7.09462 -0.021079 -0.007054 -0.015883 9.80503 1.85835 4.76818 0.021079 -0.007054 0.015883 2.98987 1.74197 16.72263 0.021079 0.007054 0.015883 1.25549 1.74197 19.04907 -0.021079 0.007054 -0.015883 3.01594 0.96691 7.17829 -0.011967 0.004613 -0.012360 4.98341 0.96691 4.72117 0.011967 0.004613 0.012360 8.04458 2.63341 16.63896 0.011967 -0.004613 0.012360 6.07711 2.63341 19.09609 -0.011967 -0.004613 -0.012360 1.82398 1.53722 6.27873 -0.005292 -0.000546 -0.012452 6.17537 1.53722 5.62073 0.005292 -0.000546 0.012452 9.23654 2.06311 17.53853 0.005292 0.000546 0.012452 4.88515 2.06311 18.19652 -0.005292 0.000546 -0.012452 2.71796 2.36214 3.71527 0.003264 0.011514 -0.000433 5.28138 2.36214 8.18419 -0.003264 0.011514 0.000433 8.34256 1.23819 20.10198 -0.003264 -0.011514 0.000433 5.77914 1.23819 15.63306 0.003264 -0.011514 -0.000433 7.71635 0.37062 3.64937 -0.000887 -0.006989 -0.005501 0.28299 0.37062 8.25009 0.000887 -0.006989 0.005501 3.34416 3.22971 20.16789 0.000887 0.006989 0.005501 10.77753 3.22971 15.56716 -0.000887 0.006989 -0.005501 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5804741228 eV energy without entropy= -511.5804741228 energy(sigma->0) = -511.58047412 d Force = 0.5821705E-03[ 0.466E-03, 0.699E-03] d Energy = 0.5919076E-03-0.974E-05 d Force = 0.9213960E+00[ 0.921E+00, 0.922E+00] d Ewald = 0.1305774E+01-0.384E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000592 1 .order -0.000578 -0.000686 -0.000470 (g-gl).g = 0.196E-02 g.g = 0.292E-02 gl.gl = 0.309E-02 g(Force) = 0.272E-02 g(Stress)= 0.199E-03 ortho = 0.965E-04 gamma = 0.63439 trial = 0.23018 opt step = 0.72883 (harmonic = 0.72883) maximal distance =0.00330394 next E = -511.580969 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1734490E-02 (-0.5513240E-01) number of electron 319.9999999 magnetization augmentation part 24.5069398 magnetization free energy = -0.505693492200E+03 energy without entropy= -0.505693492200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.7169370E-03 (-0.1081265E-02) number of electron 319.9999999 magnetization augmentation part 24.5122344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1217 1.1217 free energy = -0.505694209137E+03 energy without entropy= -0.505694209137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1005908E-03 (-0.2380743E-04) number of electron 319.9999999 magnetization augmentation part 24.5136985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 1.0620 1.7433 free energy = -0.505694108547E+03 energy without entropy= -0.505694108547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2023258E-04 (-0.8338658E-05) number of electron 319.9999999 magnetization augmentation part 24.5131152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 2.2721 1.0163 1.0163 free energy = -0.505694088314E+03 energy without entropy= -0.505694088314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1893004E-05 (-0.1404203E-05) number of electron 319.9999999 magnetization augmentation part 24.5131152 magnetization free energy = -0.505694090207E+03 energy without entropy= -0.505694090207E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8830 2 -38.8830 3 -39.2252 4 -39.2252 5 -95.6883 6 -95.6883 7 -95.6883 8 -95.6883 9 -75.3678 10 -75.3678 11 -75.3678 12 -75.3678 13 -75.2875 14 -75.2875 15 -75.2875 16 -75.2875 17 -75.2902 18 -75.2902 19 -75.2902 20 -75.2902 21 -75.3338 22 -75.3338 23 -75.3338 24 -75.3338 25 -75.1946 26 -75.1946 27 -75.1946 28 -75.1946 29 -75.0632 30 -75.0632 31 -75.0632 32 -75.0632 33 -75.2700 34 -75.2700 35 -75.2700 36 -75.2700 37 -75.6704 38 -75.6704 39 -75.6704 40 -75.6704 41 -75.2720 42 -75.2720 43 -75.2720 44 -75.2720 45 -75.3997 46 -75.3997 47 -75.3997 48 -75.3997 49 -38.7883 50 -38.7883 51 -38.7883 52 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0.00000 223 10.7824 0.00000 224 10.8050 0.00000 k-point 2 : 0.3333 -0.0000 -0.0000 band No. band energies occupation 1 -24.0715 2.00000 2 -24.0704 2.00000 3 -24.0696 2.00000 4 -24.0681 2.00000 5 -20.5487 2.00000 6 -20.5465 2.00000 7 -20.4138 2.00000 8 -20.3998 2.00000 9 -20.2780 2.00000 10 -20.2731 2.00000 11 -20.2314 2.00000 12 -20.1913 2.00000 13 -20.1600 2.00000 14 -20.1057 2.00000 15 -20.0900 2.00000 16 -20.0702 2.00000 17 -20.0529 2.00000 18 -20.0232 2.00000 19 -20.0044 2.00000 20 -19.9977 2.00000 21 -19.9604 2.00000 22 -19.9529 2.00000 23 -19.9270 2.00000 24 -19.8659 2.00000 25 -19.8514 2.00000 26 -19.8273 2.00000 27 -19.8110 2.00000 28 -19.8041 2.00000 29 -19.7371 2.00000 30 -19.7263 2.00000 31 -19.6975 2.00000 32 -19.6790 2.00000 33 -19.6623 2.00000 34 -19.6430 2.00000 35 -19.6219 2.00000 36 -19.6094 2.00000 37 -19.5404 2.00000 38 -19.4926 2.00000 39 -19.4792 2.00000 40 -19.4499 2.00000 41 -10.1909 2.00000 42 -10.1369 2.00000 43 -10.0980 2.00000 44 -10.0305 2.00000 45 -8.6632 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-0.003730 -0.023397 3.78002 2.01160 13.00549 0.015995 -0.003730 0.023397 4.99890 2.37752 1.64758 0.026211 0.000427 0.041862 2.99688 2.37752 10.25247 -0.026211 0.000427 -0.041862 6.05646 1.22318 22.17101 -0.026211 -0.000427 -0.041862 8.05848 1.22318 13.56612 0.026211 -0.000427 0.041862 7.90639 0.40865 0.46315 -0.008462 0.004954 -0.002018 0.08940 0.40865 11.43691 0.008462 0.004954 0.002018 3.14898 3.19205 23.35545 0.008462 -0.004954 0.002018 10.96597 3.19205 12.38169 -0.008462 -0.004954 -0.002018 7.63687 1.06186 6.67344 0.048137 -0.012669 -0.006715 10.23132 1.06186 5.18964 -0.048137 -0.012669 0.006715 3.41849 2.53884 17.14515 -0.048137 0.012669 0.006715 0.82405 2.53884 18.62895 0.048137 0.012669 -0.006715 2.68051 1.76902 6.70478 -0.017976 -0.021698 0.003477 5.31527 1.76902 5.19528 0.017976 -0.021698 -0.003477 8.37485 1.83168 17.11382 0.017976 0.021698 -0.003477 5.74010 1.83168 18.62332 -0.017976 0.021698 0.003477 12.70693 3.17858 4.21480 0.011774 0.028565 -0.007888 5.16126 3.17858 7.64828 -0.011774 0.028565 0.007888 -1.65157 0.42212 19.60379 -0.011774 -0.028565 0.007888 5.89411 0.42212 16.17031 0.011774 -0.028565 -0.007888 11.11761 1.35877 1.85371 -0.014371 0.011606 -0.033078 6.75059 1.35877 10.00937 0.014371 0.011606 0.033078 -0.06224 2.24193 21.96488 0.014371 -0.011606 0.033078 4.30478 2.24193 13.80922 -0.014371 -0.011606 -0.033078 9.98392 2.33574 1.27491 0.016017 -0.008225 -0.005787 7.88428 2.33574 10.58817 -0.016017 -0.008225 0.005787 1.07145 1.26497 22.54368 -0.016017 0.008225 0.005787 3.17109 1.26497 13.23042 0.016017 0.008225 -0.005787 4.51718 1.51696 1.56487 -0.000007 0.004646 -0.000434 3.47861 1.51696 10.33518 0.000007 0.004646 0.000434 6.53819 2.08374 22.25372 0.000007 -0.004646 0.000434 7.57676 2.08374 13.48341 -0.000007 -0.004646 -0.000434 5.81936 2.18515 2.16034 -0.046712 0.013218 -0.027034 2.17643 2.18515 9.73972 0.046712 0.013218 0.027034 5.23601 1.41555 21.65826 0.046712 -0.013218 0.027034 8.87894 1.41555 14.07888 -0.046712 -0.013218 -0.027034 7.64350 0.99270 1.20776 0.000788 -0.000321 -0.014101 0.35228 0.99270 10.69229 -0.000788 -0.000321 0.014101 3.41187 2.60800 22.61083 -0.000788 0.000321 0.014101 10.70308 2.60800 13.12630 0.000788 0.000321 -0.014101 3.38877 0.26600 23.73698 -0.000076 0.008029 0.001311 0.85377 0.26600 12.03713 0.000076 0.008029 -0.001311 7.66660 3.33470 0.08161 0.000076 -0.008029 -0.001311 10.20159 3.33470 11.78146 -0.000076 -0.008029 0.001311 7.03667 0.70887 7.37998 -0.020456 -0.008550 0.012411 0.95912 0.70887 4.52008 0.020456 -0.008550 -0.012411 4.01870 2.89183 16.43862 0.020456 0.008550 -0.012411 10.09625 2.89183 19.29852 -0.020456 0.008550 0.012411 8.06726 1.85810 7.09569 -0.016727 0.001296 -0.011040 9.80093 1.85810 4.76739 0.016727 0.001296 0.011040 2.98811 1.74260 16.72290 0.016727 -0.001296 0.011040 1.25443 1.74260 19.05120 -0.016727 -0.001296 -0.011040 3.01274 0.96652 7.17818 -0.017564 0.025958 -0.023823 4.98304 0.96652 4.72187 0.017564 0.025958 0.023823 8.04263 2.63418 16.64041 0.017564 -0.025958 0.023823 6.07232 2.63418 19.09672 -0.017564 -0.025958 -0.023823 1.82145 1.53713 6.27685 0.019800 0.007894 0.000149 6.17433 1.53713 5.62320 -0.019800 0.007894 -0.000149 9.23391 2.06357 17.54174 -0.019800 -0.007894 -0.000149 4.88103 2.06357 18.19539 0.019800 -0.007894 0.000149 2.71794 2.36282 3.71417 0.002727 0.005755 -0.001495 5.27785 2.36282 8.18589 -0.002727 0.005755 0.001495 8.33743 1.23788 20.10443 -0.002727 -0.005755 0.001495 5.77752 1.23788 15.63270 0.002727 -0.005755 -0.001495 7.71399 0.37082 3.64815 0.000712 -0.021828 0.009006 0.28179 0.37082 8.25190 -0.000712 -0.021828 -0.009006 3.34137 3.22988 20.17044 -0.000712 0.021828 -0.009006 10.77357 3.22988 15.56669 0.000712 0.021828 0.009006 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5810415608 eV energy without entropy= -511.5810415608 energy(sigma->0) = -511.58104156 d Force = 0.4915449E-03[-0.255E-04, 0.101E-02] d Energy = 0.5674380E-03-0.759E-04 d Force = 0.1992696E+01[ 0.199E+01, 0.199E+01] d Ewald = 0.2826924E+01-0.834E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.8411096E-04 (-0.9198733E-02) number of electron 319.9999999 magnetization augmentation part 24.5118913 magnetization free energy = -0.505694004203E+03 energy without entropy= -0.505694004203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1339728E-03 (-0.1729219E-03) number of electron 319.9999999 magnetization augmentation part 24.5132287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0578 1.0578 free energy = -0.505694138176E+03 energy without entropy= -0.505694138176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1452466E-04 (-0.2946101E-05) number of electron 319.9999999 magnetization augmentation part 24.5136596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 0.9897 2.0445 free energy = -0.505694123651E+03 energy without entropy= -0.505694123651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.3556041E-05 (-0.1888582E-05) number of electron 319.9999999 magnetization augmentation part 24.5136596 magnetization free energy = -0.505694120095E+03 energy without entropy= -0.505694120095E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the 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----------------------------------------------------------------------------------------------- 0.221E-10 0.126E-10 -.556E-10 -.108E-12 -.135E-12 0.242E-12 -.866E-14 0.355E-14 -.533E-14 0.679E-12 -.703E-11 0.135E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 -1.87665 0.00000 11.93762 0.000000 0.000000 0.000000 3.99710 3.15952 5.95019 -0.000000 -0.010145 0.000000 7.05587 0.44134 17.86919 0.000000 0.010145 -0.000000 8.12944 3.21642 2.90753 0.005535 -0.030847 -0.018902 9.73560 3.21642 8.95560 -0.005535 -0.030847 0.018902 2.92352 0.38444 20.91185 -0.005535 0.030847 0.018902 1.31737 0.38444 14.86377 0.005535 0.030847 -0.018902 2.18940 0.68199 3.22836 -0.009249 -0.005318 0.016436 5.80479 0.68199 8.67202 0.009249 -0.005318 -0.016436 8.86356 2.91887 20.59102 0.009249 0.005318 -0.016436 5.24818 2.91887 15.14736 -0.009249 0.005318 0.016436 9.15778 3.17499 3.97275 -0.012547 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13.56708 0.020815 0.003248 0.037903 7.90480 0.40942 0.46255 -0.006454 0.001746 -0.003603 0.08940 0.40942 11.43782 0.006454 0.001746 0.003603 3.14817 3.19144 23.35682 0.006454 -0.001746 0.003603 10.96357 3.19144 12.38155 -0.006454 -0.001746 -0.003603 7.63579 1.06164 6.67409 0.041705 -0.018656 -0.011006 10.22925 1.06164 5.18905 -0.041705 -0.018656 0.011006 3.41717 2.53922 17.14529 -0.041705 0.018656 0.011006 0.82372 2.53922 18.63033 0.041705 0.018656 -0.011006 2.67939 1.76903 6.70461 -0.019769 -0.019372 0.001091 5.31481 1.76903 5.19576 0.019769 -0.019372 -0.001091 8.37358 1.83183 17.11476 0.019769 0.019372 -0.001091 5.73816 1.83183 18.62361 -0.019769 0.019372 0.001091 12.70502 3.17885 4.21430 0.010779 0.024220 -0.007460 5.16002 3.17885 7.64883 -0.010779 0.024220 0.007460 -1.65206 0.42201 19.60508 -0.010779 -0.024220 0.007460 5.89295 0.42201 16.17055 0.010779 -0.024220 -0.007460 11.11610 1.35890 1.85320 -0.011597 0.010125 -0.029057 6.74895 1.35890 10.00993 0.011597 0.010125 0.029057 -0.06313 2.24196 21.96618 0.011597 -0.010125 0.029057 4.30402 2.24196 13.80944 -0.011597 -0.010125 -0.029057 9.98251 2.33587 1.27447 0.017635 -0.010317 -0.006613 7.88253 2.33587 10.58866 -0.017635 -0.010317 0.006613 1.07045 1.26499 22.54491 -0.017635 0.010317 0.006613 3.17044 1.26499 13.23072 0.017635 0.010317 -0.006613 4.51602 1.51740 1.56491 0.001497 0.007540 -0.000576 3.47818 1.51740 10.33547 -0.001497 0.007540 0.000576 6.53695 2.08346 22.25447 -0.001497 -0.007540 0.000576 7.57479 2.08346 13.48391 0.001497 -0.007540 -0.000576 5.81780 2.18557 2.16079 -0.042739 0.013316 -0.025168 2.17640 2.18557 9.73958 0.042739 0.013316 0.025168 5.23517 1.41529 21.65858 0.042739 -0.013316 0.025168 8.87657 1.41529 14.07979 -0.042739 -0.013316 -0.025168 7.64175 0.99310 1.20729 0.000869 0.001493 -0.011721 0.35244 0.99310 10.69309 -0.000869 0.001493 0.011721 3.41121 2.60776 22.61209 -0.000869 -0.001493 0.011721 10.70053 2.60776 13.12629 0.000869 -0.001493 -0.011721 3.38709 0.26668 23.73763 0.000146 0.007467 0.000894 0.85380 0.26668 12.03799 -0.000146 0.007467 -0.000894 7.66588 3.33418 0.08175 -0.000146 -0.007467 -0.000894 10.19916 3.33418 11.78139 0.000146 -0.007467 0.000894 7.03533 0.70886 7.38052 -0.020052 -0.009223 0.012637 0.95887 0.70886 4.51986 0.020052 -0.009223 -0.012637 4.01764 2.89200 16.43886 0.020052 0.009223 -0.012637 10.09410 2.89200 19.29952 -0.020052 0.009223 0.012637 8.06571 1.85802 7.09604 -0.012209 0.007519 -0.007595 9.79933 1.85802 4.76709 0.012209 0.007519 0.007595 2.98726 1.74284 16.72333 0.012209 -0.007519 0.007595 1.25363 1.74284 19.05229 -0.012209 -0.007519 -0.007595 3.01128 0.96652 7.17808 -0.015794 0.023580 -0.022147 4.98291 0.96652 4.72230 0.015794 0.023580 0.022147 8.04168 2.63434 16.64130 0.015794 -0.023580 0.022147 6.07006 2.63434 19.09708 -0.015794 -0.023580 -0.022147 1.82049 1.53715 6.27622 0.021010 0.008322 0.001341 6.17370 1.53715 5.62416 -0.021010 0.008322 -0.001341 9.23247 2.06371 17.54316 -0.021010 -0.008322 -0.001341 4.87927 2.06371 18.19522 0.021010 -0.008322 0.001341 2.71788 2.36313 3.71376 0.002675 0.006091 0.000261 5.27632 2.36313 8.18662 -0.002675 0.006091 -0.000261 8.33509 1.23773 20.10562 -0.002675 -0.006091 -0.000261 5.77665 1.23773 15.63276 0.002675 -0.006091 0.000261 7.71300 0.37077 3.64769 0.001001 -0.018735 0.008550 0.28120 0.37077 8.25269 -0.001001 -0.018735 -0.008550 3.33997 3.23009 20.17169 -0.001001 0.018735 -0.008550 10.77177 3.23009 15.56669 0.001001 0.018735 0.008550 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5816056959 eV energy without entropy= -511.5816056959 energy(sigma->0) = -511.58160570 d Force = 0.5048809E-03[ 0.470E-03, 0.540E-03] d Energy = 0.5641350E-03-0.593E-04 d Force = 0.1079872E+00[ 0.108E+00, 0.108E+00] d Ewald = 0.3344665E+00-0.226E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000564 1 .order -0.000546 -0.000583 -0.000509 (g-gl).g = 0.456E-02 g.g = 0.459E-02 gl.gl = 0.292E-02 g(Force) = 0.448E-02 g(Stress)= 0.111E-03 ortho = 0.101E-03 gamma = 1.56263 trial = 0.12285 opt step = 0.49138 (harmonic = 0.96670) maximal distance =0.00347731 next E = -511.583335 (d E = -0.00229) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1271923E-02 (-0.8269395E-01) number of electron 320.0000000 magnetization augmentation part 24.5095495 magnetization free energy = -0.505692851728E+03 energy without entropy= -0.505692851728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1171060E-02 (-0.1542633E-02) number of electron 320.0000000 magnetization augmentation part 24.5136871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0568 1.0568 free energy = -0.505694022788E+03 energy without entropy= -0.505694022788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1340977E-03 (-0.2781051E-04) number of electron 320.0000000 magnetization augmentation part 24.5150129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 0.9919 2.0145 free energy = -0.505693888690E+03 energy without entropy= -0.505693888690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3427155E-04 (-0.1695085E-04) number of electron 320.0000000 magnetization augmentation part 24.5148301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 2.2466 0.9549 0.9549 free energy = -0.505693854418E+03 energy without entropy= -0.505693854418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.9424621E-06 (-0.2230703E-05) number of electron 320.0000000 magnetization augmentation part 24.5148301 magnetization free energy = -0.505693855361E+03 energy without entropy= -0.505693855361E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8861 2 -38.8861 3 -39.2256 4 -39.2256 5 -95.6846 6 -95.6846 7 -95.6846 8 -95.6846 9 -75.3639 10 -75.3639 11 -75.3639 12 -75.3639 13 -75.2798 14 -75.2798 15 -75.2798 16 -75.2798 17 -75.2905 18 -75.2905 19 -75.2905 20 -75.2905 21 -75.3319 22 -75.3319 23 -75.3319 24 -75.3319 25 -75.1924 26 -75.1924 27 -75.1924 28 -75.1924 29 -75.0652 30 -75.0652 31 -75.0652 32 -75.0652 33 -75.2692 34 -75.2692 35 -75.2692 36 -75.2692 37 -75.6697 38 -75.6697 39 -75.6697 40 -75.6697 41 -75.2712 42 -75.2712 43 -75.2712 44 -75.2712 45 -75.3997 46 -75.3997 47 -75.3997 48 -75.3997 49 -38.7915 50 -38.7915 51 -38.7915 52 -38.7915 53 -38.7117 54 -38.7117 55 -38.7117 56 -38.7117 57 -38.5523 58 -38.5523 59 -38.5523 60 -38.5523 61 -38.6964 62 -38.6964 63 -38.6964 64 -38.6964 65 -38.9300 66 -38.9300 67 -38.9300 68 -38.9300 69 -38.8717 70 -38.8716 71 -38.8717 72 -38.8716 73 -39.0603 74 -39.0603 75 -39.0603 76 -39.0603 77 -38.8762 78 -38.8762 79 -38.8762 80 -38.8762 81 -38.7136 82 -38.7136 83 -38.7136 84 -38.7136 85 -38.7900 86 -38.7900 87 -38.7900 88 -38.7900 89 -38.9837 90 -38.9837 91 -38.9837 92 -38.9837 93 -38.8801 94 -38.8802 95 -38.8801 96 -38.8802 E-fermi : -1.1872 XC(G=0): -8.3937 alpha+bet : -6.8677 Fermi energy: -1.1872408251 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0760 2.00000 2 -24.0748 2.00000 3 -24.0735 2.00000 4 -24.0723 2.00000 5 -20.5710 2.00000 6 -20.5628 2.00000 7 -20.3870 2.00000 8 -20.3544 2.00000 9 -20.2603 2.00000 10 -20.2378 2.00000 11 -20.1308 2.00000 12 -20.1292 2.00000 13 -20.1002 2.00000 14 -20.0982 2.00000 15 -20.0849 2.00000 16 -20.0751 2.00000 17 -20.0194 2.00000 18 -20.0136 2.00000 19 -19.9917 2.00000 20 -19.9460 2.00000 21 -19.9327 2.00000 22 -19.9260 2.00000 23 -19.9042 2.00000 24 -19.8752 2.00000 25 -19.8513 2.00000 26 -19.8467 2.00000 27 -19.7775 2.00000 28 -19.7696 2.00000 29 -19.7476 2.00000 30 -19.7430 2.00000 31 -19.7328 2.00000 32 -19.7202 2.00000 33 -19.6617 2.00000 34 -19.6581 2.00000 35 -19.6560 2.00000 36 -19.6468 2.00000 37 -19.6151 2.00000 38 -19.5910 2.00000 39 -19.5699 2.00000 40 -19.5491 2.00000 41 -9.9712 2.00000 42 -9.9373 2.00000 43 -9.9083 2.00000 44 -9.8724 2.00000 45 -8.7054 2.00000 46 -8.6960 2.00000 47 -8.5611 2.00000 48 -8.5415 2.00000 49 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2.00000 102 -4.4007 2.00000 103 -4.2887 2.00000 104 -4.2697 2.00000 105 -3.8241 2.00000 106 -3.7748 2.00000 107 -3.7527 2.00000 108 -3.7468 2.00000 109 -3.7220 2.00000 110 -3.6830 2.00000 111 -3.6728 2.00000 112 -3.6646 2.00000 113 -3.5780 2.00000 114 -3.5491 2.00000 115 -3.5003 2.00000 116 -3.4474 2.00000 117 -3.3917 2.00000 118 -3.3727 2.00000 119 -3.3657 2.00000 120 -3.3557 2.00000 121 -3.3354 2.00000 122 -3.3274 2.00000 123 -3.3123 2.00000 124 -3.3112 2.00000 125 -3.0658 2.00000 126 -3.0648 2.00000 127 -3.0248 2.00000 128 -3.0157 2.00000 129 -2.7828 2.00000 130 -2.7805 2.00000 131 -2.3884 2.00000 132 -2.3740 2.00000 133 -2.3586 2.00000 134 -2.3292 2.00000 135 -2.3135 2.00000 136 -2.2856 2.00000 137 -2.2117 2.00000 138 -2.1803 2.00000 139 -2.1290 2.00000 140 -2.1248 2.00000 141 -2.1037 2.00000 142 -2.0209 2.00000 143 -2.0027 2.00000 144 -1.9394 2.00000 145 -1.7776 2.00000 146 -1.7562 2.00000 147 -1.7450 2.00000 148 -1.7408 2.00000 149 -1.7153 2.00000 150 -1.7070 2.00000 151 -1.6963 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3.33577 3.23073 20.17544 -0.002045 0.009803 -0.007486 10.76635 3.23073 15.56667 0.002045 0.009803 0.007486 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5829499577 eV energy without entropy= -511.5829499577 energy(sigma->0) = -511.58294996 d Force = 0.1203040E-02[ 0.997E-03, 0.141E-02] d Energy = 0.1344262E-02-0.141E-03 d Force = 0.3228717E+00[ 0.323E+00, 0.323E+00] d Ewald = 0.1004074E+01-0.681E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6164155E-02 (-0.3305672E+00) number of electron 320.0000004 magnetization augmentation part 24.5066132 magnetization free energy = -0.505687690263E+03 energy without entropy= -0.505687690263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4696429E-02 (-0.6183579E-02) number of electron 320.0000004 magnetization augmentation part 24.5151246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0551 1.0551 free energy = -0.505692386692E+03 energy without entropy= -0.505692386692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5365073E-03 (-0.1086691E-03) number of electron 320.0000004 magnetization augmentation part 24.5175537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 0.9929 2.0251 free energy = -0.505691850184E+03 energy without entropy= -0.505691850184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1373011E-03 (-0.6864054E-04) number of electron 320.0000004 magnetization augmentation part 24.5171176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.2429 0.9541 0.9541 free energy = -0.505691712883E+03 energy without entropy= -0.505691712883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3452355E-05 (-0.9252341E-05) number of electron 320.0000004 magnetization augmentation part 24.5171176 magnetization free energy = -0.505691716336E+03 energy without entropy= -0.505691716336E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8920 2 -38.8920 3 -39.2254 4 -39.2254 5 -95.6796 6 -95.6796 7 -95.6796 8 -95.6796 9 -75.3583 10 -75.3583 11 -75.3583 12 -75.3583 13 -75.2686 14 -75.2686 15 -75.2686 16 -75.2686 17 -75.2914 18 -75.2914 19 -75.2914 20 -75.2914 21 -75.3291 22 -75.3291 23 -75.3291 24 -75.3291 25 -75.1893 26 -75.1893 27 -75.1893 28 -75.1893 29 -75.0683 30 -75.0683 31 -75.0683 32 -75.0683 33 -75.2687 34 -75.2687 35 -75.2687 36 -75.2687 37 -75.6681 38 -75.6681 39 -75.6681 40 -75.6681 41 -75.2690 42 -75.2690 43 -75.2690 44 -75.2690 45 -75.3992 46 -75.3992 47 -75.3992 48 -75.3992 49 -38.7970 50 -38.7970 51 -38.7970 52 -38.7970 53 -38.7028 54 -38.7028 55 -38.7028 56 -38.7028 57 -38.5495 58 -38.5495 59 -38.5495 60 -38.5495 61 -38.7063 62 -38.7063 63 -38.7063 64 -38.7063 65 -38.9353 66 -38.9353 67 -38.9353 68 -38.9353 69 -38.8689 70 -38.8689 71 -38.8689 72 -38.8689 73 -39.0566 74 -39.0566 75 -39.0566 76 -39.0566 77 -38.8854 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----------------------------------------------------------------------------------------------- 0.557E-10 0.407E-10 -.595E-10 0.409E-13 -.497E-13 0.156E-12 -.104E-13 -.622E-14 0.533E-14 -.438E-11 -.118E-11 0.193E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 -1.87692 -0.00000 11.94299 0.000000 0.000000 0.000000 3.98994 3.15896 5.95165 -0.000000 -0.006361 0.000000 7.04143 0.44334 17.87479 0.000000 0.006361 -0.000000 8.11958 3.21788 2.90511 0.035276 0.010560 0.028291 9.71711 3.21788 8.95850 -0.035276 0.010560 -0.028291 2.91179 0.38442 20.92133 -0.035276 -0.010560 -0.028291 1.31426 0.38442 14.86794 0.035276 -0.010560 0.028291 2.18668 0.68217 3.22887 0.009952 -0.000661 -0.014772 5.79321 0.68217 8.67443 -0.009952 -0.000661 0.014772 8.84470 2.92013 20.59757 -0.009952 0.000661 0.014772 5.23817 2.92013 15.15201 0.009952 0.000661 -0.014772 9.14662 3.17569 3.97167 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0.001782 0.003293 -0.003009 0.85407 0.27281 12.04576 -0.001782 0.003293 0.003009 7.65939 3.32949 0.08293 -0.001782 -0.003293 0.003009 10.17731 3.32949 11.78068 0.001782 -0.003293 -0.003009 7.02325 0.70877 7.38538 -0.016483 -0.015959 0.014495 0.95664 0.70877 4.51791 0.016483 -0.015959 -0.014495 4.00812 2.89353 16.44105 0.016483 0.015959 -0.014495 10.07474 2.89353 19.30853 -0.016483 0.015959 0.014495 8.05176 1.85728 7.09923 0.028471 0.062848 0.022763 9.78494 1.85728 4.76438 -0.028471 0.062848 -0.022763 2.97962 1.74502 16.72721 -0.028471 -0.062848 -0.022763 1.24644 1.74502 19.06206 0.028471 -0.062848 0.022763 2.99817 0.96657 7.17720 -0.000941 0.003217 -0.008409 4.98172 0.96657 4.72610 0.000941 0.003217 0.008409 8.03320 2.63573 16.64924 0.000941 -0.003217 0.008409 6.04966 2.63573 19.10034 -0.000941 -0.003217 -0.008409 1.81187 1.53731 6.27052 0.030989 0.011877 0.011647 6.16802 1.53731 5.63277 -0.030989 0.011877 -0.011647 9.21951 2.06498 17.55591 -0.030989 -0.011877 -0.011647 4.86336 2.06498 18.19367 0.030989 -0.011877 0.011647 2.71732 2.36591 3.71008 0.002143 0.009548 0.016328 5.26257 2.36591 8.19322 -0.002143 0.009548 -0.016328 8.31405 1.23638 20.11636 -0.002143 -0.009548 -0.016328 5.76881 1.23638 15.63322 0.002143 -0.009548 0.016328 7.70401 0.37030 3.64350 0.004066 0.008103 0.005430 0.27588 0.37030 8.25980 -0.004066 0.008103 -0.005430 3.32736 3.23199 20.18294 -0.004066 -0.008103 -0.005430 10.75550 3.23199 15.56664 0.004066 -0.008103 0.005430 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5840569903 eV energy without entropy= -511.5840569903 energy(sigma->0) = -511.58405699 d Force = 0.1028193E-02[ 0.626E-04, 0.199E-02] d Energy = 0.1107033E-02-0.788E-04 d Force = 0.6415546E+00[ 0.640E+00, 0.643E+00] d Ewald = 0.2011449E+01-0.137E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8611816E-04 (-0.2886528E-01) number of electron 320.0000005 magnetization augmentation part 24.5157087 magnetization free energy = -0.505691799002E+03 energy without entropy= -0.505691799002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4565010E-03 (-0.5496585E-03) number of electron 320.0000005 magnetization augmentation part 24.5163663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0719 1.0719 free energy = -0.505692255503E+03 energy without entropy= -0.505692255503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4918170E-04 (-0.7700960E-05) number of electron 320.0000005 magnetization augmentation part 24.5167719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 0.9913 2.0367 free energy = -0.505692206321E+03 energy without entropy= -0.505692206321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1027817E-04 (-0.6576949E-05) number of electron 320.0000005 magnetization augmentation part 24.5167267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 2.2587 1.0163 1.0163 free energy = -0.505692196043E+03 energy without entropy= -0.505692196043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1762273E-06 (-0.8251183E-06) number of electron 320.0000005 magnetization augmentation part 24.5167267 magnetization free energy = -0.505692196219E+03 energy without entropy= -0.505692196219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8954 2 -38.8954 3 -39.2249 4 -39.2249 5 -95.6787 6 -95.6787 7 -95.6787 8 -95.6787 9 -75.3571 10 -75.3571 11 -75.3571 12 -75.3571 13 -75.2707 14 -75.2707 15 -75.2707 16 -75.2707 17 -75.2904 18 -75.2904 19 -75.2904 20 -75.2904 21 -75.3262 22 -75.3262 23 -75.3262 24 -75.3262 25 -75.1901 26 -75.1902 27 -75.1901 28 -75.1902 29 -75.0708 30 -75.0708 31 -75.0708 32 -75.0708 33 -75.2679 34 -75.2679 35 -75.2679 36 -75.2679 37 -75.6657 38 -75.6657 39 -75.6657 40 -75.6657 41 -75.2691 42 -75.2691 43 -75.2691 44 -75.2691 45 -75.3984 46 -75.3984 47 -75.3984 48 -75.3984 49 -38.7954 50 -38.7954 51 -38.7954 52 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0.400E+02 -.363E+02 0.510E+01 -.464E+02 0.408E+02 -.461E+00 0.646E+01 -.456E+01 0.221E-05 -.920E-04 0.273E-03 0.463E+01 0.400E+02 0.363E+02 -.510E+01 -.464E+02 -.408E+02 0.461E+00 0.646E+01 0.456E+01 -.221E-05 -.920E-04 -.273E-03 ----------------------------------------------------------------------------------------------- 0.624E-10 -.670E-11 -.696E-10 0.879E-13 -.476E-12 0.362E-12 0.733E-14 0.142E-13 0.213E-13 -.246E-11 0.339E-11 -.182E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 -1.87679 -0.00000 11.94419 0.000000 0.000000 -0.000000 3.98875 3.15898 5.95210 -0.000000 -0.006132 0.000000 7.03911 0.44378 17.87631 0.000000 0.006132 -0.000000 8.11812 3.21840 2.90503 0.019511 0.006288 0.016132 9.71368 3.21840 8.95920 -0.019511 0.006288 -0.016132 2.90974 0.38437 20.92338 -0.019511 -0.006288 -0.016132 1.31418 0.38437 14.86921 0.019511 -0.006288 0.016132 2.18632 0.68223 3.22897 0.013492 -0.000265 -0.018228 5.79118 0.68223 8.67524 -0.013492 -0.000265 0.018228 8.84154 2.92053 20.59944 -0.013492 0.000265 0.018228 5.23668 2.92053 15.15317 0.013492 0.000265 -0.018228 9.14471 3.17611 3.97158 0.011669 0.019076 -0.009010 8.68709 3.17611 7.89264 -0.011669 0.019076 0.009010 1.88315 0.42665 19.85683 -0.011669 -0.019076 0.009010 2.34077 0.42665 15.93577 0.011669 -0.019076 -0.009010 8.75506 3.53453 1.58169 -0.003176 0.015790 0.015791 9.07674 3.53453 10.28253 0.003176 0.015790 -0.015791 2.27280 0.06824 22.24672 0.003176 -0.015790 -0.015791 1.95112 0.06824 13.54588 -0.003176 -0.015790 0.015791 7.43490 1.89629 2.79039 -0.024529 -0.031547 -0.007674 10.39690 1.89629 9.07384 0.024529 -0.031547 0.007674 3.59296 1.70647 21.03802 0.024529 0.031547 0.007674 0.63096 1.70647 14.75457 -0.024529 0.031547 -0.007674 10.57724 1.59055 1.04431 -0.015127 0.016413 -0.016209 7.25455 1.59055 10.81991 0.015127 0.016413 0.016209 0.45062 2.01221 22.78410 0.015127 -0.016413 0.016209 3.77331 2.01221 13.00850 -0.015127 -0.016413 -0.016209 4.98228 2.38489 1.65359 -0.029922 -0.017311 0.006355 2.99523 2.38489 10.25062 0.029922 -0.017311 -0.006355 6.04558 1.21787 22.17482 0.029922 0.017311 -0.006355 8.03263 1.21787 13.57779 -0.029922 0.017311 0.006355 7.88800 0.41750 0.45622 0.006508 -0.011223 -0.013728 0.08950 0.41750 11.44799 -0.006508 -0.011223 0.013728 3.13986 3.18526 23.37219 -0.006508 0.011223 0.013728 10.93836 3.18526 12.38042 0.006508 0.011223 -0.013728 7.62441 1.05877 6.68094 -0.006883 -0.050871 -0.031579 10.20739 1.05877 5.18329 0.006883 -0.050871 0.031579 3.40345 2.54399 17.14747 0.006883 0.050871 0.031579 0.82047 2.54399 18.64512 -0.006883 0.050871 -0.031579 2.66726 1.76919 6.70293 -0.019163 0.000992 -0.012036 5.31025 1.76919 5.20128 0.019163 0.000992 0.012036 8.36060 1.83357 17.12548 0.019163 -0.000992 0.012036 5.71762 1.83357 18.62713 -0.019163 -0.000992 -0.012036 12.68487 3.18180 4.20921 0.004026 -0.011172 -0.006573 5.14692 3.18180 7.65502 -0.004026 -0.011172 0.006573 -1.65701 0.42096 19.61920 -0.004026 0.011172 0.006573 5.88094 0.42096 16.17339 0.004026 0.011172 -0.006573 11.10022 1.36040 1.84799 0.011161 -0.002609 0.002956 6.73157 1.36040 10.01624 -0.011161 -0.002609 -0.002956 -0.07236 2.24236 21.98042 -0.011161 0.002609 -0.002956 4.29629 2.24236 13.81217 0.011161 0.002609 0.002956 9.96789 2.33722 1.26990 0.022103 -0.016455 -0.010394 7.86391 2.33722 10.59432 -0.022103 -0.016455 0.010394 1.05997 1.26554 22.55851 -0.022103 0.016455 0.010394 3.16396 1.26554 13.23409 0.022103 0.016455 -0.010394 4.50378 1.52239 1.56536 0.008405 0.022734 -0.001942 3.47372 1.52239 10.33885 -0.008405 0.022734 0.001942 6.52408 2.08037 22.26305 -0.008405 -0.022734 0.001942 7.55414 2.08037 13.48956 0.008405 -0.022734 -0.001942 5.80116 2.19032 2.16578 -0.000686 0.014058 -0.004131 2.17634 2.19032 9.73843 0.000686 0.014058 0.004131 5.22670 1.41244 21.66263 0.000686 -0.014058 0.004131 8.85152 1.41244 14.08998 -0.000686 -0.014058 -0.004131 7.62319 0.99757 1.20247 0.004921 0.014238 0.004342 0.35431 0.99757 10.70174 -0.004921 0.014238 -0.004342 3.40467 2.60520 22.62594 -0.004921 -0.014238 -0.004342 10.67355 2.60520 13.12667 0.004921 -0.014238 0.004342 3.36960 0.27401 23.74511 0.000748 0.002168 -0.005240 0.85433 0.27401 12.04749 -0.000748 0.002168 0.005240 7.65826 3.32875 0.08330 -0.000748 -0.002168 0.005240 10.17353 3.32875 11.78092 0.000748 -0.002168 -0.005240 7.02109 0.70869 7.38666 -0.011606 -0.015594 0.008662 0.95641 0.70869 4.51755 0.011606 -0.015594 -0.008662 4.00677 2.89408 16.44175 0.011606 0.015594 -0.008662 10.07145 2.89408 19.31086 -0.011606 0.015594 0.008662 8.04954 1.85765 7.10025 0.019462 0.040257 0.010892 9.78226 1.85765 4.76398 -0.019462 0.040257 -0.010892 2.97832 1.74511 16.72816 -0.019462 -0.040257 -0.010892 1.24560 1.74511 19.06443 0.019462 -0.040257 0.010892 2.99585 0.96665 7.17716 -0.001532 0.004447 -0.009096 4.98166 0.96665 4.72705 0.001532 0.004447 0.009096 8.03201 2.63611 16.65125 0.001532 -0.004447 0.009096 6.04620 2.63611 19.10136 -0.001532 -0.004447 -0.009096 1.81057 1.53750 6.26967 0.016009 0.007110 0.005343 6.16693 1.53750 5.63454 -0.016009 0.007110 -0.005343 9.21729 2.06526 17.55874 -0.016009 -0.007110 -0.005343 4.86093 2.06526 18.19387 0.016009 -0.007110 0.005343 2.71734 2.36663 3.70961 0.001313 0.005518 0.014735 5.26017 2.36663 8.19460 -0.001313 0.005518 -0.014735 8.31053 1.23613 20.11880 -0.001313 -0.005518 -0.014735 5.76769 1.23613 15.63381 0.001313 -0.005518 0.014735 7.70252 0.37029 3.64294 0.004594 0.010511 0.005787 0.27499 0.37029 8.26127 -0.004594 0.010511 -0.005787 3.32534 3.23247 20.18547 -0.004594 -0.010511 -0.005787 10.75287 3.23247 15.56714 0.004594 -0.010511 0.005787 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5848360949 eV energy without entropy= -511.5848360949 energy(sigma->0) = -511.58483609 d Force = 0.7398347E-03[ 0.617E-03, 0.862E-03] d Energy = 0.7791046E-03-0.393E-04 d Force = 0.4156498E+00[ 0.416E+00, 0.416E+00] d Ewald = 0.5458074E+00-0.130E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000779 1 .order -0.000773 -0.000918 -0.000629 (g-gl).g = 0.714E-02 g.g = 0.670E-02 gl.gl = 0.459E-02 g(Force) = 0.626E-02 g(Stress)= 0.437E-03 ortho = 0.691E-04 gamma = 1.55636 trial = 0.13488 opt step = 0.42820 (harmonic = 0.42820) maximal distance =0.00447551 next E = -511.585514 (d E = -0.00146) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1693719E-02 (-0.1364060E+00) number of electron 320.0000007 magnetization augmentation part 24.5137968 magnetization free energy = -0.505690502323E+03 energy without entropy= -0.505690502323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2080162E-02 (-0.2553504E-02) number of electron 320.0000007 magnetization augmentation part 24.5154500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 1.0543 free energy = -0.505692582485E+03 energy without entropy= -0.505692582485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2421396E-03 (-0.3694277E-04) number of electron 320.0000007 magnetization augmentation part 24.5162341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 1.0012 1.9960 free energy = -0.505692340346E+03 energy without entropy= -0.505692340346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5890587E-04 (-0.3104668E-04) number of electron 320.0000007 magnetization augmentation part 24.5161416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 2.2559 1.0022 1.0022 free energy = -0.505692281440E+03 energy without entropy= -0.505692281440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1840421E-05 (-0.4331101E-05) number of electron 320.0000007 magnetization augmentation part 24.5161416 magnetization free energy = -0.505692283280E+03 energy without entropy= -0.505692283280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9012 2 -38.9012 3 -39.2246 4 -39.2246 5 -95.6778 6 -95.6778 7 -95.6778 8 -95.6778 9 -75.3551 10 -75.3551 11 -75.3551 12 -75.3551 13 -75.2761 14 -75.2761 15 -75.2761 16 -75.2761 17 -75.2886 18 -75.2886 19 -75.2886 20 -75.2886 21 -75.3207 22 -75.3207 23 -75.3207 24 -75.3207 25 -75.1899 26 -75.1899 27 -75.1899 28 -75.1899 29 -75.0736 30 -75.0736 31 -75.0736 32 -75.0736 33 -75.2666 34 -75.2666 35 -75.2666 36 -75.2666 37 -75.6612 38 -75.6612 39 -75.6612 40 -75.6612 41 -75.2708 42 -75.2708 43 -75.2708 44 -75.2708 45 -75.3980 46 -75.3980 47 -75.3980 48 -75.3980 49 -38.7908 50 -38.7908 51 -38.7908 52 -38.7908 53 -38.7139 54 -38.7140 55 -38.7139 56 -38.7140 57 -38.5634 58 -38.5634 59 -38.5634 60 -38.5634 61 -38.7131 62 -38.7131 63 -38.7131 64 -38.7131 65 -38.9267 66 -38.9267 67 -38.9267 68 -38.9267 69 -38.8676 70 -38.8676 71 -38.8676 72 -38.8676 73 -39.0436 74 -39.0435 75 -39.0436 76 -39.0435 77 -38.8580 78 -38.8580 79 -38.8580 80 -38.8580 81 -38.7207 82 -38.7207 83 -38.7207 84 -38.7207 85 -38.7928 86 -38.7929 87 -38.7928 88 -38.7929 89 -38.9829 90 -38.9829 91 -38.9829 92 -38.9829 93 -38.8834 94 -38.8834 95 -38.8834 96 -38.8834 E-fermi : -1.1814 XC(G=0): -8.3963 alpha+bet : -6.8712 Fermi energy: -1.1814457182 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0721 2.00000 2 -24.0709 2.00000 3 -24.0695 2.00000 4 -24.0683 2.00000 5 -20.5646 2.00000 6 -20.5558 2.00000 7 -20.3812 2.00000 8 -20.3445 2.00000 9 -20.2629 2.00000 10 -20.2364 2.00000 11 -20.1293 2.00000 12 -20.1273 2.00000 13 -20.0988 2.00000 14 -20.0975 2.00000 15 -20.0828 2.00000 16 -20.0735 2.00000 17 -20.0133 2.00000 18 -20.0071 2.00000 19 -19.9896 2.00000 20 -19.9428 2.00000 21 -19.9346 2.00000 22 -19.9235 2.00000 23 -19.9004 2.00000 24 -19.8732 2.00000 25 -19.8526 2.00000 26 -19.8458 2.00000 27 -19.7800 2.00000 28 -19.7701 2.00000 29 -19.7497 2.00000 30 -19.7448 2.00000 31 -19.7334 2.00000 32 -19.7203 2.00000 33 -19.6622 2.00000 34 -19.6591 2.00000 35 -19.6565 2.00000 36 -19.6458 2.00000 37 -19.6241 2.00000 38 -19.5969 2.00000 39 -19.5697 2.00000 40 -19.5499 2.00000 41 -9.9634 2.00000 42 -9.9299 2.00000 43 -9.8998 2.00000 44 -9.8643 2.00000 45 -8.6934 2.00000 46 -8.6836 2.00000 47 -8.5546 2.00000 48 -8.5306 2.00000 49 -8.5214 2.00000 50 -8.5136 2.00000 51 -8.4611 2.00000 52 -8.4431 2.00000 53 -8.3675 2.00000 54 -8.3548 2.00000 55 -8.3011 2.00000 56 -8.2578 2.00000 57 -8.2280 2.00000 58 -8.2045 2.00000 59 -8.1706 2.00000 60 -8.1211 2.00000 61 -7.9672 2.00000 62 -7.9591 2.00000 63 -7.9426 2.00000 64 -7.8886 2.00000 65 -7.8166 2.00000 66 -7.7928 2.00000 67 -7.7888 2.00000 68 -7.7835 2.00000 69 -7.2000 2.00000 70 -7.1936 2.00000 71 -7.1548 2.00000 72 -7.1452 2.00000 73 -6.9771 2.00000 74 -6.9105 2.00000 75 -6.7449 2.00000 76 -6.6489 2.00000 77 -6.5410 2.00000 78 -6.5066 2.00000 79 -6.4034 2.00000 80 -6.3992 2.00000 81 -5.9097 2.00000 82 -5.9074 2.00000 83 -5.8427 2.00000 84 -5.8258 2.00000 85 -5.4338 2.00000 86 -5.4180 2.00000 87 -5.2566 2.00000 88 -5.2289 2.00000 89 -5.0299 2.00000 90 -5.0233 2.00000 91 -4.8402 2.00000 92 -4.7548 2.00000 93 -4.7522 2.00000 94 -4.7195 2.00000 95 -4.6742 2.00000 96 -4.6645 2.00000 97 -4.6021 2.00000 98 -4.5873 2.00000 99 -4.5646 2.00000 100 -4.4398 2.00000 101 -4.4345 2.00000 102 -4.4064 2.00000 103 -4.2923 2.00000 104 -4.2756 2.00000 105 -3.8212 2.00000 106 -3.7728 2.00000 107 -3.7497 2.00000 108 -3.7414 2.00000 109 -3.7185 2.00000 110 -3.6812 2.00000 111 -3.6688 2.00000 112 -3.6626 2.00000 113 -3.5761 2.00000 114 -3.5481 2.00000 115 -3.4955 2.00000 116 -3.4433 2.00000 117 -3.3873 2.00000 118 -3.3669 2.00000 119 -3.3598 2.00000 120 -3.3493 2.00000 121 -3.3297 2.00000 122 -3.3234 2.00000 123 -3.3088 2.00000 124 -3.3088 2.00000 125 -3.0602 2.00000 126 -3.0593 2.00000 127 -3.0141 2.00000 128 -3.0045 2.00000 129 -2.7854 2.00000 130 -2.7828 2.00000 131 -2.3894 2.00000 132 -2.3749 2.00000 133 -2.3569 2.00000 134 -2.3289 2.00000 135 -2.3105 2.00000 136 -2.2823 2.00000 137 -2.2093 2.00000 138 -2.1839 2.00000 139 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0.000387 -0.002947 -0.011513 8.30285 1.23558 20.12413 0.000387 0.002947 -0.011513 5.76527 1.23558 15.63507 -0.000387 0.002947 0.011513 7.69926 0.37026 3.64173 0.005783 0.015715 0.006636 0.27305 0.37026 8.26447 -0.005783 0.015715 -0.006636 3.32095 3.23352 20.19097 -0.005783 -0.015715 -0.006636 10.74716 3.23352 15.56823 0.005783 -0.015715 0.006636 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5855831904 eV energy without entropy= -511.5855831904 energy(sigma->0) = -511.58558319 d Force = 0.7978828E-03[ 0.254E-03, 0.134E-02] d Energy = 0.7470955E-03 0.508E-04 d Force = 0.9025431E+00[ 0.902E+00, 0.903E+00] d Ewald = 0.1187951E+01-0.285E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.9041585E-03 (-0.9692043E-02) number of electron 320.0000008 magnetization augmentation part 24.5161516 magnetization free energy = -0.505693185598E+03 energy without entropy= -0.505693185598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1514860E-03 (-0.1907836E-03) number of electron 320.0000008 magnetization augmentation part 24.5145923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1127 1.1127 free energy = -0.505693337084E+03 energy without entropy= -0.505693337084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1599496E-04 (-0.3113359E-05) number of electron 320.0000008 magnetization augmentation part 24.5143370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 1.0569 2.0035 free energy = -0.505693321089E+03 energy without entropy= -0.505693321089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3644862E-05 (-0.1767593E-05) number of electron 320.0000008 magnetization augmentation part 24.5143370 magnetization free energy = -0.505693317445E+03 energy without entropy= -0.505693317445E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9033 2 -38.9033 3 -39.2248 4 -39.2248 5 -95.6782 6 -95.6782 7 -95.6782 8 -95.6782 9 -75.3565 10 -75.3565 11 -75.3565 12 -75.3565 13 -75.2736 14 -75.2736 15 -75.2736 16 -75.2736 17 -75.2908 18 -75.2908 19 -75.2908 20 -75.2908 21 -75.3205 22 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-0.000000 -1.87590 -0.00000 11.94725 0.000000 -0.000000 -0.000000 3.98604 3.15919 5.95350 -0.000000 -0.005200 0.000000 7.03412 0.44506 17.88062 0.000000 0.005200 -0.000000 8.11455 3.21997 2.90509 -0.008146 -0.014396 0.006094 9.70550 3.21997 8.96165 0.008146 -0.014396 -0.006094 2.90561 0.38428 20.92903 0.008146 0.014396 -0.006094 1.31466 0.38428 14.87247 -0.008146 0.014396 0.006094 2.18582 0.68244 3.22908 0.016864 0.000661 -0.022479 5.78625 0.68244 8.67791 -0.016864 0.000661 0.022479 8.83434 2.92180 20.60504 -0.016864 -0.000661 0.022479 5.23391 2.92180 15.15621 0.016864 -0.000661 -0.022479 9.14055 3.17765 3.97189 0.022717 0.016942 -0.001245 8.67951 3.17765 7.89485 -0.022717 0.016942 0.001245 1.87961 0.42660 19.86223 -0.022717 -0.016942 0.001245 2.34066 0.42660 15.93927 0.022717 -0.016942 -0.001245 8.75150 3.53554 1.58156 -0.004590 0.018997 0.022907 9.06855 3.53554 10.28518 0.004590 0.018997 -0.022907 2.26866 0.06870 22.25256 0.004590 -0.018997 -0.022907 1.95161 0.06870 13.54894 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0.001344 0.013869 -0.005335 8.04432 1.85868 7.10324 -0.003067 -0.016233 -0.017409 9.77573 1.85868 4.76350 0.003067 -0.016233 0.017409 2.97584 1.74557 16.73088 0.003067 0.016233 0.017409 1.24443 1.74557 19.07062 -0.003067 0.016233 -0.017409 2.99009 0.96700 7.17706 -0.000837 0.005084 -0.008409 4.98199 0.96700 4.72994 0.000837 0.005084 0.008409 8.03007 2.63724 16.65706 0.000837 -0.005084 0.008409 6.03817 2.63724 19.10418 -0.000837 -0.005084 -0.008409 1.80734 1.53809 6.26733 -0.007654 -0.000731 -0.003541 6.16474 1.53809 5.63967 0.007654 -0.000731 0.003541 9.21282 2.06616 17.56679 0.007654 0.000731 0.003541 4.85543 2.06616 18.19445 -0.007654 0.000731 -0.003541 2.71769 2.36869 3.70855 -0.000775 -0.005584 0.008468 5.25439 2.36869 8.19845 0.000775 -0.005584 -0.008468 8.30247 1.23556 20.12557 0.000775 0.005584 -0.008468 5.76577 1.23556 15.63567 -0.000775 0.005584 0.008468 7.69909 0.37042 3.64188 0.005986 0.009523 0.010381 0.27299 0.37042 8.26512 -0.005986 0.009523 -0.010381 3.32107 3.23383 20.19224 -0.005986 -0.009523 -0.010381 10.74717 3.23383 15.56900 0.005986 -0.009523 0.010381 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5860607990 eV energy without entropy= -511.5860607990 energy(sigma->0) = -511.58606080 d Force = 0.3912840E-03[ 0.307E-03, 0.475E-03] d Energy = 0.4776086E-03-0.863E-04 d Force = 0.5409711E+00[ 0.541E+00, 0.541E+00] d Ewald = 0.3640348E+00 0.177E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000478 1 .order -0.000469 -0.000561 -0.000376 (g-gl).g = 0.240E-02 g.g = 0.278E-02 gl.gl = 0.670E-02 g(Force) = 0.214E-02 g(Stress)= 0.633E-03 ortho = 0.342E-03 gamma = 0.35815 trial = 0.19354 opt step = 0.58737 (harmonic = 0.58737) maximal distance =0.00265490 next E = -511.586435 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1085459E-02 (-0.4014302E-01) number of electron 320.0000010 magnetization augmentation part 24.5144793 magnetization free energy = -0.505694406549E+03 energy without entropy= -0.505694406549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.6103239E-03 (-0.7772106E-03) number of electron 320.0000010 magnetization augmentation part 24.5113933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 1.1327 free energy = -0.505695016872E+03 energy without entropy= -0.505695016872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.7120644E-04 (-0.1386953E-04) number of electron 320.0000010 magnetization augmentation part 24.5107716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 1.0581 1.9635 free energy = -0.505694945666E+03 energy without entropy= -0.505694945666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1602708E-04 (-0.7152941E-05) number of electron 320.0000010 magnetization augmentation part 24.5110819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 2.2984 0.9947 0.9947 free energy = -0.505694929639E+03 energy without entropy= -0.505694929639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1069639E-06 (-0.9315837E-06) number of electron 320.0000010 magnetization augmentation part 24.5110819 magnetization free energy = -0.505694929746E+03 energy without entropy= -0.505694929746E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9077 2 -38.9077 3 -39.2249 4 -39.2249 5 -95.6794 6 -95.6794 7 -95.6794 8 -95.6794 9 -75.3584 10 -75.3584 11 -75.3584 12 -75.3584 13 -75.2696 14 -75.2696 15 -75.2696 16 -75.2696 17 -75.2954 18 -75.2954 19 -75.2954 20 -75.2954 21 -75.3209 22 -75.3209 23 -75.3209 24 -75.3209 25 -75.1938 26 -75.1938 27 -75.1938 28 -75.1938 29 -75.0766 30 -75.0767 31 -75.0766 32 -75.0767 33 -75.2692 34 -75.2692 35 -75.2692 36 -75.2692 37 -75.6606 38 -75.6606 39 -75.6606 40 -75.6606 41 -75.2697 42 -75.2696 43 -75.2697 44 -75.2696 45 -75.3967 46 -75.3967 47 -75.3967 48 -75.3967 49 -38.7920 50 -38.7920 51 -38.7920 52 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0.186E-03 0.752E-03 -.459E+01 0.400E+02 -.362E+02 0.505E+01 -.464E+02 0.408E+02 -.454E+00 0.645E+01 -.455E+01 -.233E-04 -.186E-03 0.752E-03 0.459E+01 0.400E+02 0.362E+02 -.505E+01 -.464E+02 -.408E+02 0.454E+00 0.645E+01 0.455E+01 0.233E-04 -.186E-03 -.752E-03 ----------------------------------------------------------------------------------------------- 0.454E-10 0.485E-11 -.965E-10 0.123E-12 -.426E-13 0.185E-12 -.123E-13 0.115E-13 -.799E-14 -.322E-11 -.349E-11 0.555E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.87466 -0.00000 11.94814 0.000000 -0.000000 -0.000000 3.98579 3.15952 5.95431 -0.000000 -0.004393 0.000000 7.03426 0.44569 17.88270 0.000000 0.004393 -0.000000 8.11379 3.22088 2.90559 0.006450 -0.037738 0.045264 9.70405 3.22088 8.96354 -0.006450 -0.037738 -0.045264 2.90626 0.38433 20.93143 -0.006450 0.037738 -0.045264 1.31600 0.38433 14.87348 0.006450 0.037738 0.045264 2.18641 0.68258 3.22889 0.007092 0.002697 -0.017493 5.78517 0.68258 8.67974 -0.007092 0.002697 0.017493 8.83364 2.92263 20.60812 -0.007092 -0.002697 0.017493 5.23488 2.92263 15.15727 0.007092 -0.002697 -0.017493 9.14053 3.17891 3.97292 -0.005557 0.009868 -0.025747 8.67731 3.17891 7.89620 0.005557 0.009868 0.025747 1.87952 0.42631 19.86409 0.005557 -0.009868 0.025747 2.34274 0.42631 15.94081 -0.005557 -0.009868 -0.025747 8.75078 3.53664 1.58277 0.004650 0.015613 0.000458 9.06706 3.53664 10.28635 -0.004650 0.015613 -0.000458 2.26927 0.06857 22.25424 -0.004650 -0.015613 -0.000458 1.95299 0.06857 13.55066 0.004650 -0.015613 0.000458 7.42919 1.89799 2.79094 0.000373 0.012544 -0.003458 10.38865 1.89799 9.07818 -0.000373 0.012544 0.003458 3.59086 1.70722 21.04607 -0.000373 -0.012544 0.003458 0.63140 1.70722 14.75883 0.000373 -0.012544 -0.003458 10.57076 1.59209 1.04280 0.006747 -0.006454 0.000866 7.24708 1.59209 10.82632 -0.006747 -0.006454 -0.000866 0.44929 2.01312 22.79421 -0.006747 0.006454 -0.000866 3.77297 2.01312 13.01069 0.006747 0.006454 0.000866 4.97305 2.38946 1.65816 0.015684 0.014592 0.016620 2.99854 2.38946 10.25047 -0.015684 0.014592 -0.016620 6.04700 1.21576 22.17885 -0.015684 -0.014592 -0.016620 8.02151 1.21576 13.58654 0.015684 -0.014592 0.016620 7.87985 0.42214 0.45379 -0.012507 -0.002977 -0.010573 0.09173 0.42214 11.45484 0.012507 -0.002977 0.010573 3.14020 3.18307 23.38322 0.012507 0.002977 0.010573 10.92832 3.18307 12.38217 -0.012507 0.002977 -0.010573 7.62028 1.05593 6.68611 0.001509 0.025523 0.021967 10.19756 1.05593 5.18301 -0.001509 0.025523 -0.021967 3.39977 2.54928 17.15090 -0.001509 -0.025523 -0.021967 0.82249 2.54928 18.65400 0.001509 -0.025523 0.021967 2.66178 1.77008 6.70248 -0.012104 0.007365 -0.015314 5.30981 1.77008 5.20615 0.012104 0.007365 0.015314 8.35827 1.83513 17.13454 0.012104 -0.007365 0.015314 5.71024 1.83513 18.63086 -0.012104 -0.007365 -0.015314 12.67631 3.18420 4.20882 0.004015 0.017516 0.000779 5.14153 3.18420 7.66031 -0.004015 0.017516 -0.000779 -1.65626 0.42101 19.62820 -0.004015 -0.017516 -0.000779 5.87852 0.42101 16.17671 0.004015 -0.017516 0.000779 11.09363 1.36171 1.84723 -0.000200 0.001024 -0.018072 6.72421 1.36171 10.02189 0.000200 0.001024 0.018072 -0.07358 2.24350 21.98978 0.000200 -0.001024 0.018072 4.29584 2.24350 13.81512 -0.000200 -0.001024 -0.018072 9.96199 2.33856 1.26898 0.012134 -0.004576 -0.007858 7.85585 2.33856 10.60015 -0.012134 -0.004576 0.007858 1.05806 1.26665 22.56804 -0.012134 0.004576 0.007858 3.16420 1.26665 13.23687 0.012134 0.004576 -0.007858 4.49785 1.52661 1.56651 -0.008933 -0.008857 -0.004258 3.47373 1.52661 10.34212 0.008933 -0.008857 0.004258 6.52220 2.07860 22.27051 0.008933 0.008857 0.004258 7.54632 2.07860 13.49489 -0.008933 0.008857 -0.004258 5.79299 2.19463 2.16998 -0.022017 0.019847 -0.018854 2.17860 2.19463 9.73865 0.022017 0.019847 0.018854 5.22706 1.41059 21.66704 0.022017 -0.019847 0.018854 8.84145 1.41059 14.09836 -0.022017 -0.019847 -0.018854 7.61422 1.00111 1.20126 0.014859 0.002977 -0.008179 0.35737 1.00111 10.70737 -0.014859 0.002977 0.008179 3.40583 2.60411 22.63576 -0.014859 -0.002977 0.008179 10.66268 2.60411 13.12964 0.014859 -0.002977 -0.008179 3.36491 0.27854 23.75080 0.019166 0.002180 0.005204 0.85736 0.27854 12.05410 -0.019166 0.002180 -0.005204 7.65514 3.32667 0.08621 -0.019166 -0.002180 -0.005204 10.16269 3.32667 11.78291 0.019166 -0.002180 0.005204 7.01513 0.70809 7.39228 0.006283 -0.011578 -0.008173 0.95646 0.70809 4.51635 -0.006283 -0.011578 0.008173 4.00492 2.89713 16.44473 -0.006283 0.011578 0.008173 10.06359 2.89713 19.32066 0.006283 0.011578 -0.008173 8.04351 1.85915 7.10479 -0.009938 -0.032292 -0.023021 9.77433 1.85915 4.76434 0.009938 -0.032292 0.023021 2.97654 1.74606 16.73223 0.009938 0.032292 0.023021 1.24572 1.74606 19.07268 -0.009938 0.032292 -0.023021 2.98864 0.96737 7.17703 0.003257 -0.000129 -0.003918 4.98294 0.96737 4.73160 -0.003257 -0.000129 0.003918 8.03141 2.63784 16.65999 -0.003257 0.000129 0.003918 6.03711 2.63784 19.10541 0.003257 0.000129 -0.003918 1.80651 1.53843 6.26638 0.009754 0.004258 0.005914 6.16508 1.53843 5.64225 -0.009754 0.004258 -0.005914 9.21354 2.06678 17.57064 -0.009754 -0.004258 -0.005914 4.85497 2.06678 18.19476 0.009754 -0.004258 0.005914 2.71834 2.36969 3.70851 -0.001387 -0.010604 0.002509 5.25325 2.36969 8.20012 0.001387 -0.010604 -0.002509 8.30171 1.23552 20.12851 0.001387 0.010604 -0.002509 5.76680 1.23552 15.63689 -0.001387 0.010604 0.002509 7.69873 0.37075 3.64219 0.006538 -0.003373 0.018243 0.27286 0.37075 8.26644 -0.006538 -0.003373 -0.018243 3.32132 3.23446 20.19482 -0.006538 0.003373 -0.018243 10.74719 3.23446 15.57057 0.006538 0.003373 0.018243 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5865436835 eV energy without entropy= -511.5865436835 energy(sigma->0) = -511.58654368 d Force = 0.3406874E-03[ 0.558E-04, 0.626E-03] d Energy = 0.4828845E-03-0.142E-03 d Force = 0.1098848E+01[ 0.110E+01, 0.110E+01] d Ewald = 0.7394656E+00 0.359E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6944262E-03 (-0.1898357E-01) number of electron 320.0000010 magnetization augmentation part 24.5133946 magnetization free energy = -0.505695624065E+03 energy without entropy= -0.505695624065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2414463E-03 (-0.3544073E-03) number of electron 320.0000010 magnetization augmentation part 24.5116198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 1.0093 free energy = -0.505695865512E+03 energy without entropy= -0.505695865512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3405365E-04 (-0.8007383E-05) number of electron 320.0000010 magnetization augmentation part 24.5114128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 1.0440 1.7246 free energy = -0.505695831458E+03 energy without entropy= -0.505695831458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1151103E-04 (-0.3968143E-05) number of electron 320.0000010 magnetization augmentation part 24.5115884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 2.1978 0.9641 0.9641 free energy = -0.505695819947E+03 energy without entropy= -0.505695819947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.5898764E-06 (-0.5606160E-06) number of electron 320.0000010 magnetization augmentation part 24.5115884 magnetization free energy = -0.505695819357E+03 energy without entropy= -0.505695819357E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9097 2 -38.9097 3 -39.2272 4 -39.2272 5 -95.6783 6 -95.6783 7 -95.6783 8 -95.6783 9 -75.3555 10 -75.3555 11 -75.3555 12 -75.3555 13 -75.2718 14 -75.2718 15 -75.2718 16 -75.2718 17 -75.2898 18 -75.2898 19 -75.2898 20 -75.2898 21 -75.3231 22 -75.3231 23 -75.3231 24 -75.3231 25 -75.1939 26 -75.1939 27 -75.1939 28 -75.1939 29 -75.0768 30 -75.0768 31 -75.0768 32 -75.0768 33 -75.2697 34 -75.2697 35 -75.2697 36 -75.2697 37 -75.6637 38 -75.6637 39 -75.6637 40 -75.6637 41 -75.2726 42 -75.2726 43 -75.2726 44 -75.2726 45 -75.3976 46 -75.3976 47 -75.3976 48 -75.3976 49 -38.7943 50 -38.7943 51 -38.7943 52 -38.7943 53 -38.7118 54 -38.7118 55 -38.7118 56 -38.7118 57 -38.5676 58 -38.5676 59 -38.5676 60 -38.5676 61 -38.7078 62 -38.7078 63 -38.7078 64 -38.7078 65 -38.9285 66 -38.9285 67 -38.9285 68 -38.9285 69 -38.8680 70 -38.8680 71 -38.8680 72 -38.8680 73 -39.0439 74 -39.0439 75 -39.0439 76 -39.0439 77 -38.8554 78 -38.8554 79 -38.8554 80 -38.8554 81 -38.7237 82 -38.7237 83 -38.7237 84 -38.7237 85 -38.7861 86 -38.7861 87 -38.7861 88 -38.7861 89 -38.9859 90 -38.9859 91 -38.9859 92 -38.9859 93 -38.8785 94 -38.8785 95 -38.8785 96 -38.8785 E-fermi : -1.1828 XC(G=0): -8.3954 alpha+bet : -6.8687 Fermi energy: -1.1828052159 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0671 2.00000 2 -24.0659 2.00000 3 -24.0645 2.00000 4 -24.0633 2.00000 5 -20.5633 2.00000 6 -20.5547 2.00000 7 -20.3796 2.00000 8 -20.3432 2.00000 9 -20.2617 2.00000 10 -20.2357 2.00000 11 -20.1265 2.00000 12 -20.1241 2.00000 13 -20.0963 2.00000 14 -20.0949 2.00000 15 -20.0806 2.00000 16 -20.0710 2.00000 17 -20.0121 2.00000 18 -20.0065 2.00000 19 -19.9871 2.00000 20 -19.9405 2.00000 21 -19.9321 2.00000 22 -19.9237 2.00000 23 -19.8985 2.00000 24 -19.8738 2.00000 25 -19.8526 2.00000 26 -19.8461 2.00000 27 -19.7800 2.00000 28 -19.7712 2.00000 29 -19.7490 2.00000 30 -19.7436 2.00000 31 -19.7330 2.00000 32 -19.7192 2.00000 33 -19.6603 2.00000 34 -19.6601 2.00000 35 -19.6550 2.00000 36 -19.6469 2.00000 37 -19.6231 2.00000 38 -19.5951 2.00000 39 -19.5705 2.00000 40 -19.5500 2.00000 41 -9.9640 2.00000 42 -9.9310 2.00000 43 -9.9003 2.00000 44 -9.8651 2.00000 45 -8.6918 2.00000 46 -8.6822 2.00000 47 -8.5526 2.00000 48 -8.5299 2.00000 49 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2.00000 102 -4.4070 2.00000 103 -4.2955 2.00000 104 -4.2781 2.00000 105 -3.8186 2.00000 106 -3.7717 2.00000 107 -3.7506 2.00000 108 -3.7414 2.00000 109 -3.7173 2.00000 110 -3.6809 2.00000 111 -3.6683 2.00000 112 -3.6612 2.00000 113 -3.5777 2.00000 114 -3.5489 2.00000 115 -3.4949 2.00000 116 -3.4434 2.00000 117 -3.3853 2.00000 118 -3.3652 2.00000 119 -3.3580 2.00000 120 -3.3489 2.00000 121 -3.3311 2.00000 122 -3.3226 2.00000 123 -3.3104 2.00000 124 -3.3099 2.00000 125 -3.0610 2.00000 126 -3.0601 2.00000 127 -3.0136 2.00000 128 -3.0039 2.00000 129 -2.7896 2.00000 130 -2.7869 2.00000 131 -2.3912 2.00000 132 -2.3769 2.00000 133 -2.3581 2.00000 134 -2.3305 2.00000 135 -2.3119 2.00000 136 -2.2837 2.00000 137 -2.2114 2.00000 138 -2.1875 2.00000 139 -2.1278 2.00000 140 -2.1240 2.00000 141 -2.0952 2.00000 142 -2.0213 2.00000 143 -1.9990 2.00000 144 -1.9385 2.00000 145 -1.7817 2.00000 146 -1.7521 2.00000 147 -1.7433 2.00000 148 -1.7402 2.00000 149 -1.7112 2.00000 150 -1.7029 2.00000 151 -1.6903 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0.000406 -0.001180 3.47442 1.52736 10.34238 0.003185 0.000406 0.001180 6.52317 2.07858 22.27099 0.003185 -0.000406 0.001180 7.54560 2.07858 13.49535 -0.003185 -0.000406 -0.001180 5.79158 2.19591 2.17062 -0.014133 0.017204 -0.013467 2.17969 2.19591 9.73851 0.014133 0.017204 0.013467 5.22844 1.41004 21.66711 0.014133 -0.017204 0.013467 8.84032 1.41004 14.09922 -0.014133 -0.017204 -0.013467 7.61316 1.00188 1.20117 0.013845 0.002536 -0.008956 0.35811 1.00188 10.70795 -0.013845 0.002536 0.008956 3.40686 2.60407 22.63655 -0.013845 -0.002536 0.008956 10.66190 2.60407 13.12978 0.013845 -0.002536 -0.008956 3.36550 0.27937 23.75067 0.009497 0.000419 -0.002041 0.85820 0.27937 12.05463 -0.009497 0.000419 0.002041 7.65452 3.32657 0.08706 -0.009497 -0.000419 0.002041 10.16181 3.32657 11.78310 0.009497 -0.000419 -0.002041 7.01465 0.70779 7.39304 0.004631 -0.009844 -0.002125 0.95662 0.70779 4.51608 -0.004631 -0.009844 0.002125 4.00537 2.89816 16.44468 -0.004631 0.009844 0.002125 10.06339 2.89816 19.32165 0.004631 0.009844 -0.002125 8.04283 1.85908 7.10516 -0.003907 -0.018515 -0.012585 9.77350 1.85908 4.76499 0.003907 -0.018515 0.012585 2.97719 1.74686 16.73257 0.003907 0.018515 0.012585 1.24651 1.74686 19.07273 -0.003907 0.018515 -0.012585 2.98781 0.96763 7.17663 0.002113 0.005494 -0.005676 4.98346 0.96763 4.73249 -0.002113 0.005494 0.005676 8.03221 2.63832 16.66110 -0.002113 -0.005494 0.005676 6.03655 2.63832 19.10524 0.002113 -0.005494 -0.005676 1.80615 1.53876 6.26557 0.007661 0.004313 0.004806 6.16513 1.53876 5.64355 -0.007661 0.004313 -0.004806 9.21387 2.06719 17.57215 -0.007661 -0.004313 -0.004806 4.85489 2.06719 18.19418 0.007661 -0.004313 0.004806 2.71872 2.37027 3.70835 -0.000769 -0.003555 0.004344 5.25255 2.37027 8.20077 0.000769 -0.003555 -0.004344 8.30130 1.23568 20.12937 0.000769 0.003555 -0.004344 5.76746 1.23568 15.63696 -0.000769 0.003555 0.004344 7.69852 0.37092 3.64250 0.005729 -0.001469 0.013320 0.27275 0.37092 8.26662 -0.005729 -0.001469 -0.013320 3.32149 3.23502 20.19522 -0.005729 0.001469 -0.013320 10.74727 3.23502 15.57111 0.005729 0.001469 0.013320 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5871973185 eV energy without entropy= -511.5871973185 energy(sigma->0) = -511.58719732 d Force = 0.5835466E-03[ 0.430E-03, 0.737E-03] d Energy = 0.6536350E-03-0.701E-04 d Force =-0.3577440E+00[-0.357E+00,-0.358E+00] d Ewald =-0.4507125E+00 0.930E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000654 1 .order -0.000642 -0.000808 -0.000476 (g-gl).g = 0.248E-02 g.g = 0.269E-02 gl.gl = 0.278E-02 g(Force) = 0.258E-02 g(Stress)= 0.108E-03 ortho = 0.314E-03 gamma = 0.89298 trial = 0.27231 opt step = 0.66216 (harmonic = 0.66216) maximal distance =0.00226012 next E = -511.587526 (d E = -0.00098) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2926152E-03 (-0.3886646E-01) number of electron 320.0000012 magnetization augmentation part 24.5148619 magnetization free energy = -0.505696112562E+03 energy without entropy= -0.505696112562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4862350E-03 (-0.7216928E-03) number of electron 320.0000012 magnetization augmentation part 24.5123248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0087 1.0087 free energy = -0.505696598797E+03 energy without entropy= -0.505696598797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.7073363E-04 (-0.1666190E-04) number of electron 320.0000012 magnetization augmentation part 24.5120067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 1.0498 1.7051 free energy = -0.505696528063E+03 energy without entropy= -0.505696528063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2446066E-04 (-0.8095967E-05) number of electron 320.0000012 magnetization augmentation part 24.5122571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.1961 0.9609 0.9609 free energy = -0.505696503603E+03 energy without entropy= -0.505696503603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1291373E-05 (-0.1193582E-05) number of electron 320.0000012 magnetization augmentation part 24.5122571 magnetization free energy = -0.505696502311E+03 energy without entropy= -0.505696502311E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9115 2 -38.9115 3 -39.2317 4 -39.2317 5 -95.6767 6 -95.6767 7 -95.6767 8 -95.6767 9 -75.3513 10 -75.3513 11 -75.3513 12 -75.3513 13 -75.2750 14 -75.2750 15 -75.2750 16 -75.2750 17 -75.2817 18 -75.2817 19 -75.2817 20 -75.2817 21 -75.3261 22 -75.3261 23 -75.3261 24 -75.3261 25 -75.1933 26 -75.1933 27 -75.1933 28 -75.1933 29 -75.0763 30 -75.0763 31 -75.0763 32 -75.0763 33 -75.2698 34 -75.2698 35 -75.2698 36 -75.2698 37 -75.6687 38 -75.6687 39 -75.6687 40 -75.6687 41 -75.2776 42 -75.2776 43 -75.2776 44 -75.2776 45 -75.3994 46 -75.3994 47 -75.3994 48 -75.3994 49 -38.7968 50 -38.7968 51 -38.7968 52 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0.00000 223 10.7669 0.00000 224 10.8081 0.00000 k-point 2 : 0.3333 -0.0000 -0.0000 band No. band energies occupation 1 -24.0598 2.00000 2 -24.0587 2.00000 3 -24.0579 2.00000 4 -24.0563 2.00000 5 -20.5467 2.00000 6 -20.5446 2.00000 7 -20.4114 2.00000 8 -20.3973 2.00000 9 -20.2755 2.00000 10 -20.2717 2.00000 11 -20.2294 2.00000 12 -20.1850 2.00000 13 -20.1575 2.00000 14 -20.1031 2.00000 15 -20.0854 2.00000 16 -20.0664 2.00000 17 -20.0469 2.00000 18 -20.0185 2.00000 19 -20.0021 2.00000 20 -19.9944 2.00000 21 -19.9584 2.00000 22 -19.9519 2.00000 23 -19.9259 2.00000 24 -19.8689 2.00000 25 -19.8546 2.00000 26 -19.8297 2.00000 27 -19.8164 2.00000 28 -19.8067 2.00000 29 -19.7334 2.00000 30 -19.7229 2.00000 31 -19.6968 2.00000 32 -19.6785 2.00000 33 -19.6599 2.00000 34 -19.6410 2.00000 35 -19.6207 2.00000 36 -19.6118 2.00000 37 -19.5369 2.00000 38 -19.4900 2.00000 39 -19.4828 2.00000 40 -19.4541 2.00000 41 -10.1779 2.00000 42 -10.1230 2.00000 43 -10.0829 2.00000 44 -10.0133 2.00000 45 -8.6507 2.00000 46 -8.6309 2.00000 47 -8.5516 2.00000 48 -8.4933 2.00000 49 -8.4653 2.00000 50 -8.4167 2.00000 51 -8.3728 2.00000 52 -8.3190 2.00000 53 -8.2920 2.00000 54 -8.2779 2.00000 55 -8.2436 2.00000 56 -8.2235 2.00000 57 -8.1547 2.00000 58 -8.1316 2.00000 59 -8.1106 2.00000 60 -8.0557 2.00000 61 -8.0342 2.00000 62 -8.0041 2.00000 63 -7.9486 2.00000 64 -7.9015 2.00000 65 -7.8844 2.00000 66 -7.8320 2.00000 67 -7.7444 2.00000 68 -7.6509 2.00000 69 -7.0695 2.00000 70 -7.0504 2.00000 71 -6.9365 2.00000 72 -6.9107 2.00000 73 -6.8436 2.00000 74 -6.8149 2.00000 75 -6.7583 2.00000 76 -6.7396 2.00000 77 -6.5606 2.00000 78 -6.5261 2.00000 79 -6.4623 2.00000 80 -6.4535 2.00000 81 -6.1162 2.00000 82 -6.1115 2.00000 83 -5.9190 2.00000 84 -5.9067 2.00000 85 -5.3786 2.00000 86 -5.3673 2.00000 87 -5.1804 2.00000 88 -5.0660 2.00000 89 -5.0061 2.00000 90 -4.9852 2.00000 91 -4.9245 2.00000 92 -4.9164 2.00000 93 -4.8547 2.00000 94 -4.7624 2.00000 95 -4.6550 2.00000 96 -4.6455 2.00000 97 -4.6081 2.00000 98 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7.61165 1.00298 1.20106 0.012482 0.001755 -0.010361 0.35917 1.00298 10.70877 -0.012482 0.001755 0.010361 3.40832 2.60401 22.63769 -0.012482 -0.001755 0.010361 10.66079 2.60401 13.12998 0.012482 -0.001755 -0.010361 3.36635 0.28057 23.75048 -0.004218 -0.002150 -0.012271 0.85942 0.28057 12.05540 0.004218 -0.002150 0.012271 7.65362 3.32642 0.08827 0.004218 0.002150 0.012271 10.16055 3.32642 11.78335 -0.004218 0.002150 -0.012271 7.01397 0.70736 7.39414 0.002072 -0.007413 0.006827 0.95685 0.70736 4.51569 -0.002072 -0.007413 -0.006827 4.00600 2.89963 16.44461 -0.002072 0.007413 -0.006827 10.06312 2.89963 19.32306 0.002072 0.007413 0.006827 8.04185 1.85899 7.10569 0.004793 0.001414 0.002493 9.77232 1.85899 4.76594 -0.004793 0.001414 -0.002493 2.97812 1.74800 16.73306 -0.004793 -0.001414 -0.002493 1.24765 1.74800 19.07281 0.004793 -0.001414 0.002493 2.98662 0.96800 7.17606 0.000560 0.013495 -0.008031 4.98420 0.96800 4.73376 -0.000560 0.013495 0.008031 8.03335 2.63899 16.66269 -0.000560 -0.013495 0.008031 6.03577 2.63899 19.10499 0.000560 -0.013495 -0.008031 1.80563 1.53922 6.26443 0.004682 0.004389 0.003222 6.16519 1.53922 5.64540 -0.004682 0.004389 -0.003222 9.21434 2.06777 17.57432 -0.004682 -0.004389 -0.003222 4.85477 2.06777 18.19335 0.004682 -0.004389 0.003222 2.71926 2.37109 3.70813 0.000090 0.006395 0.006838 5.25156 2.37109 8.20169 -0.000090 0.006395 -0.006838 8.30071 1.23590 20.13062 -0.000090 -0.006395 -0.006838 5.76841 1.23590 15.63706 0.000090 -0.006395 0.006838 7.69823 0.37117 3.64295 0.004578 0.001395 0.006163 0.27259 0.37117 8.26687 -0.004578 0.001395 -0.006163 3.32174 3.23582 20.19580 -0.004578 -0.001395 -0.006163 10.74737 3.23582 15.57188 0.004578 -0.001395 0.006163 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5875456526 eV energy without entropy= -511.5875456526 energy(sigma->0) = -511.58754565 d Force = 0.2916720E-03[-0.326E-04, 0.616E-03] d Energy = 0.3483341E-03-0.567E-04 d Force =-0.5096342E+00[-0.508E+00,-0.511E+00] d Ewald =-0.6417039E+00 0.132E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5984223E-04 (-0.1579524E-01) number of electron 320.0000012 magnetization augmentation part 24.5143056 magnetization free energy = -0.505696563445E+03 energy without entropy= -0.505696563445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2227770E-03 (-0.2945461E-03) number of electron 320.0000012 magnetization augmentation part 24.5131250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 1.0168 free energy = -0.505696786222E+03 energy without entropy= -0.505696786222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2834590E-04 (-0.5085352E-05) number of electron 320.0000012 magnetization augmentation part 24.5130741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 1.0154 1.9549 free energy = -0.505696757876E+03 energy without entropy= -0.505696757876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8340765E-05 (-0.3586314E-05) number of electron 320.0000012 magnetization augmentation part 24.5130741 magnetization free energy = -0.505696749535E+03 energy without entropy= -0.505696749535E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the 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-.662E-10 0.145E-09 0.373E-13 0.142E-13 -.490E-12 -.155E-13 0.533E-14 -.160E-13 0.618E-11 0.668E-11 -.705E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.87131 -0.00000 11.94764 -0.000000 0.000000 -0.000000 3.98549 3.16043 5.95514 0.000000 0.003669 -0.000000 7.03533 0.44720 17.88409 -0.000000 -0.003669 0.000000 8.11236 3.22178 2.90814 0.009153 0.023530 -0.016787 9.70091 3.22178 8.96477 -0.009153 0.023530 0.016787 2.90846 0.38584 20.93109 -0.009153 -0.023530 0.016787 1.31991 0.38584 14.87446 0.009153 -0.023530 -0.016787 2.18798 0.68293 3.22740 -0.012338 -0.003587 0.014300 5.78300 0.68293 8.68287 0.012338 -0.003587 -0.014300 8.83284 2.92469 20.61183 0.012338 0.003587 -0.014300 5.23781 2.92469 15.15636 -0.012338 0.003587 0.014300 9.14010 3.18210 3.97380 -0.007305 -0.014768 0.005208 8.67317 3.18210 7.89911 0.007305 -0.014768 -0.005208 1.88072 0.42552 19.86542 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8.20215 0.000286 0.005868 -0.004505 8.30107 1.23593 20.13111 0.000286 -0.005868 -0.004505 5.76958 1.23593 15.63707 -0.000286 -0.005868 0.004505 7.69827 0.37135 3.64353 0.004171 -0.002086 0.006397 0.27271 0.37135 8.26674 -0.004171 -0.002086 -0.006397 3.32255 3.23627 20.19570 -0.004171 0.002086 -0.006397 10.74810 3.23627 15.57249 0.004171 0.002086 0.006397 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5879143283 eV energy without entropy= -511.5879143283 energy(sigma->0) = -511.58791433 d Force = 0.3164747E-03[ 0.207E-03, 0.426E-03] d Energy = 0.3686757E-03-0.522E-04 d Force =-0.7039617E+00[-0.704E+00,-0.704E+00] d Ewald =-0.6081438E+00-0.958E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000369 1 .order -0.000336 -0.000450 -0.000222 (g-gl).g = 0.191E-02 g.g = 0.133E-02 gl.gl = 0.269E-02 g(Force) = 0.128E-02 g(Stress)= 0.515E-04 ortho =-0.591E-04 gamma = 0.71019 trial = 0.35028 opt step = 0.69218 (harmonic = 0.69218) maximal distance =0.00232389 next E = -511.587991 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1232409E-03 (-0.1507654E-01) number of electron 320.0000012 magnetization augmentation part 24.5152086 magnetization free energy = -0.505696634635E+03 energy without entropy= -0.505696634635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2094497E-03 (-0.2806455E-03) number of electron 320.0000012 magnetization augmentation part 24.5140336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 1.0157 free energy = -0.505696844085E+03 energy without entropy= -0.505696844085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2655968E-04 (-0.5217524E-05) number of electron 320.0000012 magnetization augmentation part 24.5139833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 1.0130 1.9472 free energy = -0.505696817525E+03 energy without entropy= -0.505696817525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8023388E-05 (-0.3461612E-05) number of electron 320.0000012 magnetization augmentation part 24.5139833 magnetization free energy = -0.505696809502E+03 energy without entropy= -0.505696809502E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9138 2 -38.9138 3 -39.2337 4 -39.2337 5 -95.6731 6 -95.6731 7 -95.6731 8 -95.6731 9 -75.3491 10 -75.3491 11 -75.3491 12 -75.3491 13 -75.2688 14 -75.2688 15 -75.2688 16 -75.2688 17 -75.2792 18 -75.2792 19 -75.2792 20 -75.2792 21 -75.3258 22 -75.3258 23 -75.3258 24 -75.3258 25 -75.1956 26 -75.1956 27 -75.1956 28 -75.1956 29 -75.0792 30 -75.0792 31 -75.0792 32 -75.0792 33 -75.2729 34 -75.2729 35 -75.2729 36 -75.2729 37 -75.6700 38 -75.6700 39 -75.6700 40 -75.6700 41 -75.2810 42 -75.2810 43 -75.2810 44 -75.2810 45 -75.4010 46 -75.4010 47 -75.4010 48 -75.4010 49 -38.7916 50 -38.7916 51 -38.7916 52 -38.7916 53 -38.7196 54 -38.7196 55 -38.7196 56 -38.7196 57 -38.5666 58 -38.5666 59 -38.5666 60 -38.5666 61 -38.7159 62 -38.7159 63 -38.7159 64 -38.7159 65 -38.9374 66 -38.9374 67 -38.9374 68 -38.9374 69 -38.8669 70 -38.8669 71 -38.8669 72 -38.8669 73 -39.0495 74 -39.0495 75 -39.0495 76 -39.0495 77 -38.8699 78 -38.8699 79 -38.8699 80 -38.8699 81 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----------------------------------------------------------------------------------------------- 0.185E-10 -.529E-11 0.102E-09 -.244E-12 0.711E-14 0.568E-12 -.167E-13 0.888E-15 0.355E-14 -.534E-11 -.468E-11 0.416E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.87012 -0.00000 11.94725 -0.000000 0.000000 0.000000 3.98557 3.16067 5.95536 0.000000 0.004863 -0.000000 7.03608 0.44756 17.88434 -0.000000 -0.004863 0.000000 8.11208 3.22221 2.90869 0.017303 0.028902 -0.008970 9.70030 3.22221 8.96548 -0.017303 0.028902 0.008970 2.90956 0.38602 20.93101 -0.017303 -0.028902 0.008970 1.32134 0.38602 14.87421 0.017303 -0.028902 -0.008970 2.18842 0.68291 3.22712 -0.019184 0.000662 0.018800 5.78272 0.68291 8.68360 0.019184 0.000662 -0.018800 8.83322 2.92533 20.61258 0.019184 -0.000662 -0.018800 5.23893 2.92533 15.15610 -0.019184 -0.000662 0.018800 9.14009 3.18279 3.97426 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18.19191 -0.011646 0.000954 -0.004861 2.72022 2.37228 3.70810 -0.000568 0.005524 0.002327 5.25091 2.37228 8.20261 0.000568 0.005524 -0.002327 8.30142 1.23595 20.13159 0.000568 -0.005524 -0.002327 5.77073 1.23595 15.63709 -0.000568 -0.005524 0.002327 7.69831 0.37153 3.64409 0.003844 -0.005600 0.006713 0.27283 0.37153 8.26662 -0.003844 -0.005600 -0.006713 3.32333 3.23671 20.19560 -0.003844 0.005600 -0.006713 10.74882 3.23671 15.57308 0.003844 0.005600 0.006713 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5880941484 eV energy without entropy= -511.5880941484 energy(sigma->0) = -511.58809415 d Force = 0.1190724E-03[ 0.364E-04, 0.202E-03] d Energy = 0.1798201E-03-0.607E-04 d Force =-0.6874071E+00[-0.688E+00,-0.687E+00] d Ewald =-0.5935854E+00-0.938E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2376543E-03 (-0.1717510E-01) number of electron 320.0000013 magnetization augmentation part 24.5140543 magnetization free energy = -0.505697055179E+03 energy without entropy= -0.505697055179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2586474E-03 (-0.3281685E-03) number of electron 320.0000013 magnetization augmentation part 24.5131191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0307 1.0307 free energy = -0.505697313827E+03 energy without entropy= -0.505697313827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3089214E-04 (-0.5515233E-05) number of electron 320.0000013 magnetization augmentation part 24.5128198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 1.0170 1.8886 free energy = -0.505697282935E+03 energy without entropy= -0.505697282935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.7490115E-05 (-0.4043177E-05) number of electron 320.0000013 magnetization augmentation part 24.5128198 magnetization free energy = -0.505697275445E+03 energy without entropy= -0.505697275445E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9139 2 -38.9139 3 -39.2322 4 -39.2322 5 -95.6727 6 -95.6727 7 -95.6727 8 -95.6727 9 -75.3486 10 -75.3486 11 -75.3486 12 -75.3486 13 -75.2683 14 -75.2683 15 -75.2683 16 -75.2683 17 -75.2811 18 -75.2811 19 -75.2811 20 -75.2811 21 -75.3227 22 -75.3227 23 -75.3227 24 -75.3227 25 -75.1968 26 -75.1968 27 -75.1968 28 -75.1968 29 -75.0813 30 -75.0813 31 -75.0813 32 -75.0813 33 -75.2742 34 -75.2742 35 -75.2742 36 -75.2742 37 -75.6693 38 -75.6693 39 -75.6693 40 -75.6693 41 -75.2807 42 -75.2807 43 -75.2807 44 -75.2807 45 -75.4011 46 -75.4011 47 -75.4011 48 -75.4011 49 -38.7959 50 -38.7959 51 -38.7959 52 -38.7959 53 -38.7171 54 -38.7172 55 -38.7171 56 -38.7172 57 -38.5697 58 -38.5697 59 -38.5697 60 -38.5697 61 -38.7166 62 -38.7166 63 -38.7166 64 -38.7166 65 -38.9340 66 -38.9340 67 -38.9340 68 -38.9340 69 -38.8701 70 -38.8701 71 -38.8701 72 -38.8701 73 -39.0463 74 -39.0463 75 -39.0463 76 -39.0463 77 -38.8647 78 -38.8647 79 -38.8647 80 -38.8647 81 -38.7350 82 -38.7350 83 -38.7350 84 -38.7350 85 -38.7954 86 -38.7954 87 -38.7954 88 -38.7954 89 -38.9875 90 -38.9875 91 -38.9875 92 -38.9875 93 -38.8818 94 -38.8818 95 -38.8818 96 -38.8818 E-fermi : -1.1838 XC(G=0): -8.3943 alpha+bet : -6.8668 Fermi energy: -1.1838044990 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0.000000 0.000000 -0.000000 -1.86902 -0.00000 11.94676 0.000000 0.000000 -0.000000 3.98563 3.16105 5.95548 0.000000 0.004944 -0.000000 7.03674 0.44786 17.88434 -0.000000 -0.004944 0.000000 8.11211 3.22316 2.90900 0.005259 0.013289 0.001218 9.69942 3.22316 8.96617 -0.005259 0.013289 -0.001218 2.91026 0.38575 20.93082 -0.005259 -0.013289 -0.001218 1.32295 0.38575 14.87365 0.005259 -0.013289 0.001218 2.18855 0.68292 3.22707 -0.012444 0.002086 0.015373 5.78270 0.68292 8.68389 0.012444 0.002086 -0.015373 8.83382 2.92600 20.61275 0.012444 -0.002086 -0.015373 5.23967 2.92600 15.15593 -0.012444 -0.002086 0.015373 9.13992 3.18325 3.97469 -0.008093 -0.012635 0.007349 8.67161 3.18325 7.90049 0.008093 -0.012635 -0.007349 1.88245 0.42566 19.86514 0.008093 0.012635 -0.007349 2.35076 0.42566 15.93934 -0.008093 0.012635 0.007349 8.74923 3.54113 1.58691 0.017680 -0.008024 -0.031273 9.06230 3.54113 10.28827 -0.017680 -0.008024 0.031273 2.27314 0.06778 22.25292 -0.017680 0.008024 0.031273 1.96007 0.06778 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19.32566 0.004829 0.001569 0.004726 8.04113 1.85889 7.10713 -0.003393 -0.012301 -0.000249 9.77040 1.85889 4.76804 0.003393 -0.012301 0.000249 2.98124 1.75002 16.73269 0.003393 0.012301 0.000249 1.25197 1.75002 19.07178 -0.003393 0.012301 -0.000249 2.98522 0.96938 7.17430 0.006365 -0.001758 0.002282 4.98603 0.96938 4.73666 -0.006365 -0.001758 -0.002282 8.03715 2.63953 16.66552 -0.006365 0.001758 -0.002282 6.03634 2.63953 19.10316 0.006365 0.001758 0.002282 1.80533 1.54029 6.26202 -0.006100 0.000401 -0.002197 6.16592 1.54029 5.64895 0.006100 0.000401 0.002197 9.21704 2.06863 17.57781 0.006100 -0.000401 0.002197 4.85645 2.06863 18.19088 -0.006100 -0.000401 -0.002197 2.72068 2.37300 3.70807 -0.000854 0.004545 0.001133 5.25058 2.37300 8.20290 0.000854 0.004545 -0.001133 8.30169 1.23591 20.13176 0.000854 -0.004545 -0.001133 5.77179 1.23591 15.63693 -0.000854 -0.004545 0.001133 7.69843 0.37162 3.64467 0.003781 -0.008252 0.008045 0.27282 0.37162 8.26630 -0.003781 -0.008252 -0.008045 3.32394 3.23729 20.19516 -0.003781 0.008252 -0.008045 10.74955 3.23729 15.57353 0.003781 0.008252 0.008045 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5886760960 eV energy without entropy= -511.5886760960 energy(sigma->0) = -511.58867610 d Force = 0.5335237E-03[ 0.430E-03, 0.637E-03] d Energy = 0.5819476E-03-0.484E-04 d Force = 0.1888833E+00[ 0.188E+00, 0.189E+00] d Ewald = 0.2367154E+00-0.478E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000582 1 .order -0.000535 -0.000646 -0.000423 (g-gl).g = 0.138E-02 g.g = 0.183E-02 gl.gl = 0.133E-02 g(Force) = 0.182E-02 g(Stress)= 0.928E-05 ortho = 0.124E-03 gamma = 1.04013 trial = 0.33018 opt step = 0.53551 (harmonic = 0.95760) maximal distance =0.00206218 next E = -511.588819 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8759284E-04 (-0.6649246E-02) number of electron 320.0000013 magnetization augmentation part 24.5128118 magnetization free energy = -0.505697370528E+03 energy without entropy= -0.505697370528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1013742E-03 (-0.1281020E-03) number of electron 320.0000013 magnetization augmentation part 24.5122620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 1.0236 free energy = -0.505697471902E+03 energy without entropy= -0.505697471902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1178909E-04 (-0.2015612E-05) number of electron 320.0000013 magnetization augmentation part 24.5121093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 1.0026 1.9913 free energy = -0.505697460113E+03 energy without entropy= -0.505697460113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.2641318E-05 (-0.1972809E-05) number of electron 320.0000013 magnetization augmentation part 24.5121093 magnetization free energy = -0.505697457471E+03 energy without entropy= -0.505697457471E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9141 2 -38.9141 3 -39.2308 4 -39.2308 5 -95.6723 6 -95.6723 7 -95.6723 8 -95.6723 9 -75.3483 10 -75.3483 11 -75.3483 12 -75.3483 13 -75.2678 14 -75.2678 15 -75.2678 16 -75.2678 17 -75.2829 18 -75.2829 19 -75.2829 20 -75.2829 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3.32431 3.23765 20.19488 -0.003757 0.009932 -0.008961 10.75001 3.23765 15.57381 0.003757 0.009932 0.008961 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5889305743 eV energy without entropy= -511.5889305743 energy(sigma->0) = -511.58893057 d Force = 0.2343476E-03[ 0.201E-03, 0.267E-03] d Energy = 0.2544783E-03-0.201E-04 d Force = 0.1170505E+00[ 0.117E+00, 0.117E+00] d Ewald = 0.1467971E+00-0.297E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2428319E-03 (-0.2654470E-01) number of electron 320.0000013 magnetization augmentation part 24.5120422 magnetization free energy = -0.505697217281E+03 energy without entropy= -0.505697217281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4028408E-03 (-0.5090516E-03) number of electron 320.0000013 magnetization augmentation part 24.5109182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 1.0200 free energy = -0.505697620122E+03 energy without entropy= -0.505697620122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4878688E-04 (-0.8426312E-05) number of electron 320.0000013 magnetization augmentation part 24.5105418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 1.0183 1.8780 free energy = -0.505697571335E+03 energy without entropy= -0.505697571335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1246496E-04 (-0.6276442E-05) number of electron 320.0000013 magnetization augmentation part 24.5104371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 2.2529 1.0130 1.0130 free energy = -0.505697558870E+03 energy without entropy= -0.505697558870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1835724E-07 (-0.7988311E-06) number of electron 320.0000013 magnetization augmentation part 24.5104371 magnetization free energy = -0.505697558888E+03 energy without entropy= -0.505697558888E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9144 2 -38.9144 3 -39.2285 4 -39.2285 5 -95.6717 6 -95.6717 7 -95.6717 8 -95.6717 9 -75.3479 10 -75.3479 11 -75.3479 12 -75.3479 13 -75.2669 14 -75.2669 15 -75.2669 16 -75.2669 17 -75.2867 18 -75.2867 19 -75.2867 20 -75.2867 21 -75.3150 22 -75.3151 23 -75.3150 24 -75.3151 25 -75.2005 26 -75.2005 27 -75.2005 28 -75.2005 29 -75.0867 30 -75.0867 31 -75.0867 32 -75.0867 33 -75.2771 34 -75.2771 35 -75.2771 36 -75.2771 37 -75.6677 38 -75.6677 39 -75.6677 40 -75.6677 41 -75.2795 42 -75.2795 43 -75.2795 44 -75.2795 45 -75.4013 46 -75.4013 47 -75.4013 48 -75.4013 49 -38.8048 50 -38.8048 51 -38.8048 52 -38.8048 53 -38.7132 54 -38.7132 55 -38.7132 56 -38.7132 57 -38.5760 58 -38.5760 59 -38.5760 60 -38.5760 61 -38.7184 62 -38.7184 63 -38.7184 64 -38.7184 65 -38.9275 66 -38.9276 67 -38.9275 68 -38.9276 69 -38.8766 70 -38.8766 71 -38.8766 72 -38.8766 73 -39.0398 74 -39.0398 75 -39.0398 76 -39.0398 77 -38.8547 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18.18896 0.004024 -0.002922 0.002662 2.72153 2.37435 3.70799 -0.001331 0.003046 -0.000718 5.24994 2.37435 8.20344 0.001331 0.003046 0.000718 8.30219 1.23582 20.13207 0.001331 -0.003046 0.000718 5.77378 1.23582 15.63662 -0.001331 -0.003046 -0.000718 7.69867 0.37179 3.64574 0.003698 -0.013328 0.010791 0.27281 0.37179 8.26569 -0.003698 -0.013328 -0.010791 3.32506 3.23838 20.19432 -0.003698 0.013328 -0.010791 10.75092 3.23838 15.57437 0.003698 0.013328 0.010791 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5891777619 eV energy without entropy= -511.5891777619 energy(sigma->0) = -511.58917776 d Force = 0.2555451E-03[ 0.108E-03, 0.403E-03] d Energy = 0.2471876E-03 0.836E-05 d Force = 0.2327962E+00[ 0.232E+00, 0.234E+00] d Ewald = 0.2924605E+00-0.597E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3072224E-03 (-0.1018738E-01) number of electron 320.0000013 magnetization augmentation part 24.5105003 magnetization free energy = -0.505697251647E+03 energy without entropy= -0.505697251647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1608528E-03 (-0.1950736E-03) number of electron 320.0000013 magnetization augmentation part 24.5106961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 1.0626 free energy = -0.505697412500E+03 energy without entropy= -0.505697412500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1627735E-04 (-0.2658754E-05) number of electron 320.0000013 magnetization augmentation part 24.5104705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5895 0.9787 2.2003 free energy = -0.505697396223E+03 energy without entropy= -0.505697396223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2614128E-05 (-0.3002867E-05) number of electron 320.0000013 magnetization augmentation part 24.5104705 magnetization free energy = -0.505697393609E+03 energy without entropy= -0.505697393609E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9137 2 -38.9137 3 -39.2276 4 -39.2276 5 -95.6709 6 -95.6709 7 -95.6709 8 -95.6709 9 -75.3483 10 -75.3483 11 -75.3483 12 -75.3483 13 -75.2658 14 -75.2658 15 -75.2658 16 -75.2658 17 -75.2846 18 -75.2846 19 -75.2846 20 -75.2846 21 -75.3145 22 -75.3145 23 -75.3145 24 -75.3145 25 -75.2000 26 -75.2000 27 -75.2000 28 -75.2000 29 -75.0870 30 -75.0870 31 -75.0870 32 -75.0870 33 -75.2779 34 -75.2779 35 -75.2779 36 -75.2779 37 -75.6684 38 -75.6684 39 -75.6684 40 -75.6684 41 -75.2795 42 -75.2795 43 -75.2795 44 -75.2795 45 -75.4023 46 -75.4023 47 -75.4023 48 -75.4023 49 -38.8044 50 -38.8044 51 -38.8044 52 -38.8044 53 -38.7139 54 -38.7139 55 -38.7139 56 -38.7139 57 -38.5756 58 -38.5756 59 -38.5756 60 -38.5756 61 -38.7205 62 -38.7205 63 -38.7205 64 -38.7205 65 -38.9304 66 -38.9304 67 -38.9304 68 -38.9304 69 -38.8764 70 -38.8764 71 -38.8764 72 -38.8764 73 -39.0396 74 -39.0396 75 -39.0396 76 -39.0396 77 -38.8572 78 -38.8572 79 -38.8572 80 -38.8572 81 -38.7371 82 -38.7371 83 -38.7371 84 -38.7371 85 -38.7879 86 -38.7879 87 -38.7879 88 -38.7879 89 -38.9900 90 -38.9900 91 -38.9900 92 -38.9900 93 -38.8820 94 -38.8820 95 -38.8820 96 -38.8820 E-fermi : -1.1853 XC(G=0): -8.3941 alpha+bet : -6.8661 Fermi energy: -1.1853282976 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-0.000000 0.000000 0.000000 -1.86612 -0.00000 11.94537 -0.000000 0.000000 0.000000 3.98575 3.16198 5.95578 0.000000 0.005152 -0.000000 7.03844 0.44860 17.88425 -0.000000 -0.005152 0.000000 8.11197 3.22544 2.90998 -0.011498 -0.016895 0.013716 9.69714 3.22544 8.96777 0.011498 -0.016895 -0.013716 2.91221 0.38515 20.93005 0.011498 0.016895 -0.013716 1.32704 0.38515 14.87226 -0.011498 0.016895 0.013716 2.18886 0.68295 3.22702 0.002736 0.006930 0.006487 5.78263 0.68295 8.68454 -0.002736 0.006930 -0.006487 8.83532 2.92764 20.61301 -0.002736 -0.006930 -0.006487 5.24155 2.92764 15.15548 0.002736 -0.006930 0.006487 9.13937 3.18435 3.97587 -0.001122 0.000148 0.010331 8.66974 3.18435 7.90188 0.001122 0.000148 -0.010331 1.88482 0.42624 19.86416 0.001122 -0.000148 -0.010331 2.35444 0.42624 15.93815 -0.001122 -0.000148 0.010331 8.74948 3.54257 1.58775 0.014054 -0.000158 -0.026906 9.05963 3.54257 10.29000 -0.014054 -0.000158 0.026906 2.27470 0.06802 22.25228 -0.014054 0.000158 0.026906 1.96455 0.06802 13.55003 0.014054 0.000158 -0.026906 7.42563 1.90339 2.79503 0.008184 0.010212 -0.006347 10.38348 1.90339 9.08272 -0.008184 0.010212 0.006347 3.59855 1.70720 21.04500 -0.008184 -0.010212 0.006347 0.64070 1.70720 14.75731 0.008184 -0.010212 -0.006347 10.56573 1.59279 1.04390 -0.017918 0.013935 -0.008822 7.24338 1.59279 10.83384 0.017918 0.013935 0.008822 0.45845 2.01780 22.79612 0.017918 -0.013935 0.008822 3.78080 2.01780 13.00618 -0.017918 -0.013935 -0.008822 4.96063 2.39920 1.66608 0.007377 0.009838 0.000056 3.01087 2.39920 10.24548 -0.007377 0.009838 -0.000056 6.06355 1.21139 22.17395 -0.007377 -0.009838 -0.000056 8.01332 1.21139 13.59454 0.007377 -0.009838 0.000056 7.87181 0.42742 0.45318 0.001020 0.017131 0.021079 0.09969 0.42742 11.45838 -0.001020 0.017131 -0.021079 3.15238 3.18317 23.38685 -0.001020 -0.017131 -0.021079 10.92449 3.18317 12.38164 0.001020 -0.017131 0.021079 7.61813 1.05359 6.69245 -0.002494 0.025100 0.016992 10.19098 1.05359 5.18530 0.002494 0.025100 -0.016992 3.40605 2.55700 17.14758 0.002494 -0.025100 -0.016992 0.83320 2.55700 18.65473 -0.002494 -0.025100 0.016992 2.65902 1.77323 6.69753 -0.005190 0.001739 -0.006877 5.31248 1.77323 5.21403 0.005190 0.001739 0.006877 8.36517 1.83736 17.14250 0.005190 -0.001739 0.006877 5.71170 1.83736 18.62600 -0.005190 -0.001739 -0.006877 12.67082 3.18947 4.21414 0.000470 0.006324 0.004403 5.13829 3.18947 7.66360 -0.000470 0.006324 -0.004403 -1.64663 0.42112 19.62588 -0.000470 -0.006324 -0.004403 5.88589 0.42112 16.17642 0.000470 -0.006324 0.004403 11.08963 1.36370 1.84727 0.014878 -0.006447 0.003909 6.71948 1.36370 10.03048 -0.014878 -0.006447 -0.003909 -0.06545 2.24689 21.99276 -0.014878 0.006447 -0.003909 4.30470 2.24689 13.80955 0.014878 0.006447 0.003909 9.95947 2.34170 1.27007 0.016150 -0.010589 -0.008215 7.84964 2.34170 10.60768 -0.016150 -0.010589 0.008215 1.06471 1.26889 22.56996 -0.016150 0.010589 0.008215 3.17454 1.26889 13.23235 0.016150 0.010589 -0.008215 4.49115 1.53341 1.56926 -0.002673 -0.003042 0.001665 3.48035 1.53341 10.34230 0.002673 -0.003042 -0.001665 6.53304 2.07718 22.27077 0.002673 0.003042 -0.001665 7.54383 2.07718 13.49773 -0.002673 0.003042 0.001665 5.78242 2.20609 2.17447 -0.006189 0.010077 -0.003730 2.18908 2.20609 9.73709 0.006189 0.010077 0.003730 5.24176 1.40449 21.66556 0.006189 -0.010077 0.003730 8.83511 1.40449 14.10293 -0.006189 -0.010077 -0.003730 7.60830 1.00769 1.20093 0.012765 -0.009789 -0.020540 0.36320 1.00769 10.71063 -0.012765 -0.009789 0.020540 3.41588 2.60290 22.63909 -0.012765 0.009789 0.020540 10.66099 2.60290 13.12940 0.012765 0.009789 -0.020540 3.37384 0.28461 23.74516 0.001132 -0.001899 -0.004520 0.86541 0.28461 12.05714 -0.001132 -0.001899 0.004520 7.65034 3.32598 0.09486 -0.001132 0.001899 0.004520 10.15877 3.32598 11.78288 0.001132 0.001899 -0.004520 7.01336 0.70492 7.39909 0.012039 0.004249 -0.007930 0.95813 0.70492 4.51247 -0.012039 0.004249 0.007930 4.01082 2.90567 16.44094 -0.012039 -0.004249 0.007930 10.06605 2.90567 19.32756 0.012039 -0.004249 -0.007930 8.04042 1.85861 7.10821 -0.014714 -0.034110 -0.011347 9.76869 1.85861 4.76954 0.014714 -0.034110 0.011347 2.98377 1.75198 16.73182 0.014714 0.034110 0.011347 1.25549 1.75198 19.07049 -0.014714 0.034110 -0.011347 2.98414 0.97057 7.17262 0.007787 -0.005398 0.004789 4.98736 0.97057 4.73894 -0.007787 -0.005398 -0.004789 8.04005 2.64002 16.66741 -0.007787 0.005398 -0.004789 6.03682 2.64002 19.10108 0.007787 0.005398 0.004789 1.80471 1.54120 6.25963 0.004550 0.003017 0.002721 6.16678 1.54120 5.65193 -0.004550 0.003017 -0.002721 9.21947 2.06938 17.58039 -0.004550 -0.003017 -0.002721 4.85740 2.06938 18.18810 0.004550 -0.003017 0.002721 2.72184 2.37485 3.70794 -0.001376 0.003397 -0.000279 5.24966 2.37485 8.20362 0.001376 0.003397 0.000279 8.30234 1.23574 20.13208 0.001376 -0.003397 0.000279 5.77453 1.23574 15.63641 -0.001376 -0.003397 -0.000279 7.69870 0.37176 3.64624 0.003250 -0.009829 0.007867 0.27279 0.37176 8.26532 -0.003250 -0.009829 -0.007867 3.32548 3.23883 20.19379 -0.003250 0.009829 -0.007867 10.75139 3.23883 15.57470 0.003250 0.009829 0.007867 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5895579317 eV energy without entropy= -511.5895579317 energy(sigma->0) = -511.58955793 d Force = 0.3661642E-03[ 0.299E-03, 0.433E-03] d Energy = 0.3801698E-03-0.140E-04 d Force = 0.1782994E+00[ 0.178E+00, 0.179E+00] d Ewald = 0.3588599E+00-0.181E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000380 1 .order -0.000354 -0.000416 -0.000292 (g-gl).g = 0.314E-02 g.g = 0.266E-02 gl.gl = 0.183E-02 g(Force) = 0.258E-02 g(Stress)= 0.707E-04 ortho = 0.152E-03 gamma = 1.71895 trial = 0.14265 opt step = 0.47710 (harmonic = 0.47710) maximal distance =0.00308908 next E = -511.589873 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1502966E-02 (-0.5607020E-01) number of electron 320.0000012 magnetization augmentation part 24.5101894 magnetization free energy = -0.505695893257E+03 energy without entropy= -0.505695893257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.8784344E-03 (-0.1074840E-02) number of electron 320.0000012 magnetization augmentation part 24.5107072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 1.0593 free energy = -0.505696771691E+03 energy without entropy= -0.505696771691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9209987E-04 (-0.1567787E-04) number of electron 320.0000012 magnetization augmentation part 24.5101011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5737 0.9782 2.1692 free energy = -0.505696679592E+03 energy without entropy= -0.505696679592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1765153E-04 (-0.1511724E-04) number of electron 320.0000012 magnetization augmentation part 24.5096416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 2.2099 0.9761 0.9761 free energy = -0.505696661940E+03 energy without entropy= -0.505696661940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.8169736E-06 (-0.2142904E-05) number of electron 320.0000012 magnetization augmentation part 24.5096416 magnetization free energy = -0.505696661123E+03 energy without entropy= -0.505696661123E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9115 2 -38.9115 3 -39.2267 4 -39.2267 5 -95.6688 6 -95.6688 7 -95.6688 8 -95.6688 9 -75.3489 10 -75.3489 11 -75.3489 12 -75.3489 13 -75.2638 14 -75.2638 15 -75.2638 16 -75.2638 17 -75.2807 18 -75.2807 19 -75.2807 20 -75.2807 21 -75.3106 22 -75.3106 23 -75.3106 24 -75.3106 25 -75.2003 26 -75.2004 27 -75.2003 28 -75.2004 29 -75.0898 30 -75.0898 31 -75.0898 32 -75.0898 33 -75.2792 34 -75.2792 35 -75.2792 36 -75.2792 37 -75.6711 38 -75.6711 39 -75.6711 40 -75.6711 41 -75.2799 42 -75.2799 43 -75.2799 44 -75.2799 45 -75.4052 46 -75.4052 47 -75.4052 48 -75.4052 49 -38.8026 50 -38.8026 51 -38.8026 52 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0.104E-03 -.139E-03 -.459E+01 0.403E+02 -.362E+02 0.505E+01 -.468E+02 0.408E+02 -.444E+00 0.647E+01 -.455E+01 -.159E-03 -.104E-03 -.139E-03 0.459E+01 0.403E+02 0.362E+02 -.505E+01 -.468E+02 -.408E+02 0.444E+00 0.647E+01 0.455E+01 0.159E-03 -.104E-03 0.139E-03 ----------------------------------------------------------------------------------------------- 0.596E-10 0.867E-12 -.370E-10 -.977E-13 -.853E-13 -.391E-12 0.749E-14 0.355E-14 0.888E-14 -.607E-11 -.368E-11 -.634E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.86411 -0.00000 11.94432 0.000000 -0.000000 -0.000000 3.98577 3.16254 5.95593 0.000000 0.005716 -0.000000 7.03948 0.44902 17.88401 -0.000000 -0.005716 0.000000 8.11152 3.22663 2.91087 0.003134 -0.015821 -0.006604 9.69566 3.22663 8.96852 -0.003134 -0.015821 0.006604 2.91373 0.38494 20.92907 -0.003134 0.015821 0.006604 1.32959 0.38494 14.87142 0.003134 0.015821 -0.006604 2.18903 0.68300 3.22706 0.010953 0.010746 0.000782 5.78250 0.68300 8.68479 -0.010953 0.010746 -0.000782 8.83622 2.92857 20.61288 -0.010953 -0.010746 -0.000782 5.24274 2.92857 15.15514 0.010953 -0.010746 0.000782 9.13880 3.18491 3.97676 0.002587 0.010090 0.011582 8.66837 3.18491 7.90263 -0.002587 0.010090 -0.011582 1.88644 0.42666 19.86318 -0.002587 -0.010090 -0.011582 2.35687 0.42666 15.93730 0.002587 -0.010090 0.011582 8.74974 3.54337 1.58786 -0.000845 0.001491 0.001420 9.05744 3.54337 10.29154 0.000845 0.001491 -0.001420 2.27551 0.06820 22.25208 0.000845 -0.001491 -0.001420 1.96781 0.06820 13.54840 -0.000845 -0.001491 0.001420 7.42531 1.90498 2.79619 -0.001797 -0.002724 -0.012959 10.38187 1.90498 9.08320 0.001797 -0.002724 0.012959 3.59994 1.70659 21.04375 0.001797 0.002724 0.012959 0.64338 1.70659 14.75673 -0.001797 0.002724 -0.012959 10.56433 1.59277 1.04397 -0.002762 0.004225 -0.001973 7.24285 1.59277 10.83542 0.002762 0.004225 0.001973 0.46092 2.01880 22.79597 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3.19046 7.66374 0.000181 -0.001977 -0.005261 -1.64438 0.42110 19.62428 0.000181 0.001977 -0.005261 5.88770 0.42110 16.17620 -0.000181 0.001977 0.005261 11.08902 1.36389 1.84714 0.009019 -0.003710 -0.003309 6.71816 1.36389 10.03225 -0.009019 -0.003710 0.003309 -0.06377 2.24768 21.99280 -0.009019 0.003710 0.003309 4.30709 2.24768 13.80769 0.009019 0.003710 -0.003309 9.95915 2.34224 1.27015 0.008459 -0.002161 -0.005157 7.84803 2.34224 10.60924 -0.008459 -0.002161 0.005157 1.06610 1.26933 22.56979 -0.008459 0.002161 0.005157 3.17722 1.26933 13.23069 0.008459 0.002161 -0.005157 4.48967 1.53482 1.56996 -0.000353 0.000710 0.001120 3.48186 1.53482 10.34189 0.000353 0.000710 -0.001120 6.53558 2.07674 22.26997 0.000353 -0.000710 -0.001120 7.54338 2.07674 13.49805 -0.000353 -0.000710 0.001120 5.77993 2.20886 2.17520 -0.001380 0.008385 0.000388 2.19160 2.20886 9.73665 0.001380 0.008385 -0.000388 5.24531 1.40271 21.66474 0.001380 -0.008385 -0.000388 8.83365 1.40271 14.10328 -0.001380 -0.008385 0.000388 7.60738 1.00906 1.20056 0.005960 -0.000120 -0.007624 0.36416 1.00906 10.71130 -0.005960 -0.000120 0.007624 3.41787 2.60251 22.63938 -0.005960 0.000120 0.007624 10.66109 2.60251 13.12864 0.005960 0.000120 -0.007624 3.37621 0.28583 23.74298 0.002897 -0.001000 -0.001010 0.86711 0.28583 12.05750 -0.002897 -0.001000 0.001010 7.64904 3.32574 0.09695 -0.002897 0.001000 0.001010 10.15814 3.32574 11.78244 0.002897 0.001000 -0.001010 7.01321 0.70414 7.40048 0.011781 0.006195 -0.010172 0.95833 0.70414 4.51137 -0.011781 0.006195 0.010172 4.01204 2.90743 16.43946 -0.011781 -0.006195 0.010172 10.06692 2.90743 19.32857 0.011781 -0.006195 -0.010172 8.03961 1.85789 7.10872 -0.009159 -0.021922 -0.005171 9.76757 1.85789 4.77067 0.009159 -0.021922 0.005171 2.98564 1.75368 16.73122 0.009159 0.021922 0.005171 1.25768 1.75368 19.06927 -0.009159 0.021922 -0.005171 2.98348 0.97124 7.17149 0.005655 -0.000361 0.001989 4.98806 0.97124 4.74036 -0.005655 -0.000361 -0.001989 8.04177 2.64033 16.66845 -0.005655 0.000361 -0.001989 6.03719 2.64033 19.09957 0.005655 0.000361 0.001989 1.80433 1.54179 6.25801 0.005806 0.003274 0.002847 6.16720 1.54179 5.65384 -0.005806 0.003274 -0.002847 9.22092 2.06978 17.58193 -0.005806 -0.003274 -0.002847 4.85804 2.06978 18.18610 0.005806 -0.003274 0.002847 2.72256 2.37602 3.70782 -0.001338 0.004421 0.000742 5.24898 2.37602 8.20403 0.001338 0.004421 -0.000742 8.30269 1.23555 20.13212 0.001338 -0.004421 -0.000742 5.77627 1.23555 15.63590 -0.001338 -0.004421 0.000742 7.69878 0.37169 3.64739 0.002332 -0.001771 0.001058 0.27276 0.37169 8.26446 -0.002332 -0.001771 -0.001058 3.32647 3.23988 20.19254 -0.002332 0.001771 -0.001058 10.75249 3.23988 15.57548 0.002332 0.001771 0.001058 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5901076000 eV energy without entropy= -511.5901076000 energy(sigma->0) = -511.59010760 d Force = 0.4748754E-03[ 0.249E-03, 0.701E-03] d Energy = 0.5496683E-03-0.748E-04 d Force = 0.4138344E+00[ 0.411E+00, 0.416E+00] d Ewald = 0.8381518E+00-0.424E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5984024E-02 (-0.2237133E+00) number of electron 320.0000012 magnetization augmentation part 24.5096183 magnetization free energy = -0.505690677916E+03 energy without entropy= -0.505690677916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3518962E-02 (-0.4290197E-02) number of electron 320.0000012 magnetization augmentation part 24.5107413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 1.0557 free energy = -0.505694196878E+03 energy without entropy= -0.505694196878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3712865E-03 (-0.6185111E-04) number of electron 320.0000012 magnetization augmentation part 24.5093827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5727 0.9792 2.1662 free energy = -0.505693825591E+03 energy without entropy= -0.505693825591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.7421459E-04 (-0.6009031E-04) number of electron 320.0000012 magnetization augmentation part 24.5084198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.2053 0.9805 0.9805 free energy = -0.505693751377E+03 energy without entropy= -0.505693751377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.3140569E-05 (-0.8925442E-05) number of electron 320.0000012 magnetization augmentation part 24.5084198 magnetization free energy = -0.505693748236E+03 energy without entropy= -0.505693748236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9068 2 -38.9068 3 -39.2250 4 -39.2250 5 -95.6645 6 -95.6645 7 -95.6645 8 -95.6645 9 -75.3502 10 -75.3502 11 -75.3502 12 -75.3502 13 -75.2596 14 -75.2596 15 -75.2596 16 -75.2596 17 -75.2722 18 -75.2722 19 -75.2722 20 -75.2722 21 -75.3041 22 -75.3041 23 -75.3041 24 -75.3041 25 -75.1997 26 -75.1998 27 -75.1997 28 -75.1998 29 -75.0938 30 -75.0938 31 -75.0938 32 -75.0938 33 -75.2815 34 -75.2815 35 -75.2815 36 -75.2815 37 -75.6760 38 -75.6760 39 -75.6760 40 -75.6760 41 -75.2809 42 -75.2809 43 -75.2809 44 -75.2809 45 -75.4110 46 -75.4110 47 -75.4110 48 -75.4110 49 -38.7990 50 -38.7990 51 -38.7990 52 -38.7990 53 -38.7175 54 -38.7175 55 -38.7175 56 -38.7175 57 -38.5710 58 -38.5710 59 -38.5710 60 -38.5710 61 -38.7330 62 -38.7330 63 -38.7330 64 -38.7330 65 -38.9487 66 -38.9487 67 -38.9487 68 -38.9487 69 -38.8718 70 -38.8718 71 -38.8718 72 -38.8718 73 -39.0402 74 -39.0402 75 -39.0402 76 -39.0402 77 -38.8776 78 -38.8776 79 -38.8776 80 -38.8776 81 -38.7352 82 -38.7352 83 -38.7352 84 -38.7352 85 -38.7841 86 -38.7841 87 -38.7841 88 -38.7841 89 -38.9959 90 -38.9959 91 -38.9959 92 -38.9959 93 -38.8978 94 -38.8978 95 -38.8978 96 -38.8978 E-fermi : -1.1827 XC(G=0): -8.3944 alpha+bet : -6.8660 Fermi energy: -1.1827066681 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0491 2.00000 2 -24.0479 2.00000 3 -24.0465 2.00000 4 -24.0453 2.00000 5 -20.5711 2.00000 6 -20.5634 2.00000 7 -20.3829 2.00000 8 -20.3501 2.00000 9 -20.2703 2.00000 10 -20.2471 2.00000 11 -20.1273 2.00000 12 -20.1232 2.00000 13 -20.1001 2.00000 14 -20.0900 2.00000 15 -20.0833 2.00000 16 -20.0684 2.00000 17 -20.0072 2.00000 18 -20.0007 2.00000 19 -19.9856 2.00000 20 -19.9417 2.00000 21 -19.9331 2.00000 22 -19.9215 2.00000 23 -19.9006 2.00000 24 -19.8787 2.00000 25 -19.8571 2.00000 26 -19.8533 2.00000 27 -19.7864 2.00000 28 -19.7787 2.00000 29 -19.7550 2.00000 30 -19.7447 2.00000 31 -19.7380 2.00000 32 -19.7228 2.00000 33 -19.6683 2.00000 34 -19.6599 2.00000 35 -19.6502 2.00000 36 -19.6469 2.00000 37 -19.6287 2.00000 38 -19.5931 2.00000 39 -19.5624 2.00000 40 -19.5435 2.00000 41 -9.9432 2.00000 42 -9.9107 2.00000 43 -9.8795 2.00000 44 -9.8450 2.00000 45 -8.6913 2.00000 46 -8.6829 2.00000 47 -8.5479 2.00000 48 -8.5326 2.00000 49 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2.00000 102 -4.4136 2.00000 103 -4.3058 2.00000 104 -4.2868 2.00000 105 -3.8123 2.00000 106 -3.7671 2.00000 107 -3.7509 2.00000 108 -3.7393 2.00000 109 -3.7097 2.00000 110 -3.6769 2.00000 111 -3.6661 2.00000 112 -3.6540 2.00000 113 -3.5754 2.00000 114 -3.5446 2.00000 115 -3.4859 2.00000 116 -3.4368 2.00000 117 -3.3754 2.00000 118 -3.3572 2.00000 119 -3.3509 2.00000 120 -3.3393 2.00000 121 -3.3228 2.00000 122 -3.3112 2.00000 123 -3.3042 2.00000 124 -3.3007 2.00000 125 -3.0748 2.00000 126 -3.0740 2.00000 127 -3.0246 2.00000 128 -3.0144 2.00000 129 -2.8029 2.00000 130 -2.8001 2.00000 131 -2.3971 2.00000 132 -2.3835 2.00000 133 -2.3668 2.00000 134 -2.3386 2.00000 135 -2.3216 2.00000 136 -2.2876 2.00000 137 -2.2182 2.00000 138 -2.2016 2.00000 139 -2.1324 2.00000 140 -2.1281 2.00000 141 -2.1021 2.00000 142 -2.0334 2.00000 143 -2.0061 2.00000 144 -1.9472 2.00000 145 -1.7852 2.00000 146 -1.7522 2.00000 147 -1.7463 2.00000 148 -1.7403 2.00000 149 -1.7016 2.00000 150 -1.6928 2.00000 151 -1.6805 2.00000 152 -1.6766 2.00000 153 -1.6649 2.00000 154 -1.6610 2.00000 155 -1.6585 2.00000 156 -1.6558 2.00000 157 -1.6170 2.00000 158 -1.5583 2.00000 159 -1.5062 2.00000 160 -1.4778 2.00000 161 3.9417 0.00000 162 4.3883 0.00000 163 4.4153 0.00000 164 5.2540 0.00000 165 5.8458 0.00000 166 6.4447 0.00000 167 6.9078 0.00000 168 6.9499 0.00000 169 6.9518 0.00000 170 7.1508 0.00000 171 7.1597 0.00000 172 7.2477 0.00000 173 7.2560 0.00000 174 7.2967 0.00000 175 7.3744 0.00000 176 7.3992 0.00000 177 7.5026 0.00000 178 7.5106 0.00000 179 7.6498 0.00000 180 7.8863 0.00000 181 7.8870 0.00000 182 8.0073 0.00000 183 8.0769 0.00000 184 8.1690 0.00000 185 8.2489 0.00000 186 8.2685 0.00000 187 8.3482 0.00000 188 8.4316 0.00000 189 8.5580 0.00000 190 8.6335 0.00000 191 8.6456 0.00000 192 8.7399 0.00000 193 8.7525 0.00000 194 8.7741 0.00000 195 9.0499 0.00000 196 9.0677 0.00000 197 9.1345 0.00000 198 9.2450 0.00000 199 9.2913 0.00000 200 9.3352 0.00000 201 9.3381 0.00000 202 9.4033 0.00000 203 9.5426 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-0.000418 -0.014585 0.012708 10.75470 3.24199 15.57703 0.000418 -0.014585 -0.012708 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5897727935 eV energy without entropy= -511.5897727935 energy(sigma->0) = -511.58977279 d Force =-0.5569515E-03[-0.161E-02, 0.497E-03] d Energy =-0.3348065E-03-0.222E-03 d Force = 0.8103983E+00[ 0.800E+00, 0.821E+00] d Ewald = 0.1662873E+01-0.852E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8301733E-03 (-0.1055174E+00) number of electron 320.0000012 magnetization augmentation part 24.5094152 magnetization free energy = -0.505694581550E+03 energy without entropy= -0.505694581550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1602373E-02 (-0.1979582E-02) number of electron 320.0000012 magnetization augmentation part 24.5090516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 1.0508 free energy = -0.505696183923E+03 energy without entropy= -0.505696183923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1827179E-03 (-0.2951373E-04) number of electron 320.0000012 magnetization augmentation part 24.5096042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5658 0.9847 2.1469 free energy = -0.505696001205E+03 energy without entropy= -0.505696001205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4366458E-04 (-0.2768484E-04) number of electron 320.0000012 magnetization augmentation part 24.5101318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.2058 0.9698 0.9698 free energy = -0.505695957540E+03 energy without entropy= -0.505695957540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.8766656E-06 (-0.4059250E-05) number of electron 320.0000012 magnetization augmentation part 24.5101318 magnetization free energy = -0.505695956664E+03 energy without entropy= -0.505695956664E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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0.239E-11 -.977E-13 0.711E-14 -.135E-12 -.112E-13 -.977E-14 0.178E-13 0.625E-11 0.416E-11 0.585E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.86285 -0.00000 11.94365 -0.000000 0.000000 0.000000 3.98578 3.16289 5.95602 0.000000 0.005901 -0.000000 7.04014 0.44929 17.88386 -0.000000 -0.005901 0.000000 8.11123 3.22738 2.91144 0.012454 -0.015669 -0.019372 9.69473 3.22738 8.96899 -0.012454 -0.015669 0.019372 2.91468 0.38480 20.92845 -0.012454 0.015669 0.019372 1.33118 0.38480 14.87089 0.012454 0.015669 -0.019372 2.18913 0.68303 3.22709 0.015478 0.014055 -0.002589 5.78243 0.68303 8.68495 -0.015478 0.014055 0.002589 8.83678 2.92915 20.61280 -0.015478 -0.014055 0.002589 5.24349 2.92915 15.15493 0.015478 -0.014055 -0.002589 9.13845 3.18526 3.97731 0.004623 0.016271 0.012606 8.66752 3.18526 7.90311 -0.004623 0.016271 -0.012606 1.88746 0.42693 19.86257 -0.004623 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11.45871 -0.002564 0.003026 0.004782 3.15668 3.18285 23.38655 -0.002564 -0.003026 0.004782 10.92359 3.18285 12.38117 0.002564 -0.003026 -0.004782 7.61690 1.05288 6.69393 -0.011497 0.005668 0.011999 10.18907 1.05288 5.18649 0.011497 0.005668 -0.011999 3.40902 2.55930 17.14595 0.011497 -0.005668 -0.011999 0.83685 2.55930 18.65339 -0.011497 -0.005668 0.011999 2.65834 1.77442 6.69515 -0.003202 -0.012775 0.001697 5.31322 1.77442 5.21689 0.003202 -0.012775 -0.001697 8.36758 1.83776 17.14473 0.003202 0.012775 -0.001697 5.71269 1.83776 18.62299 -0.003202 0.012775 0.001697 12.66889 3.19109 4.21660 -0.000331 -0.006985 0.006843 5.13708 3.19109 7.66382 0.000331 -0.006985 -0.006843 -1.64297 0.42109 19.62328 0.000331 0.006985 -0.006843 5.88884 0.42109 16.17606 -0.000331 0.006985 0.006843 11.08864 1.36401 1.84706 0.005138 -0.001926 -0.008614 6.71733 1.36401 10.03336 -0.005138 -0.001926 0.008614 -0.06272 2.24817 21.99282 -0.005138 0.001926 0.008614 4.30859 2.24817 13.80652 0.005138 0.001926 -0.008614 9.95895 2.34258 1.27020 0.004111 0.002591 -0.003623 7.84702 2.34258 10.61022 -0.004111 0.002591 0.003623 1.06696 1.26960 22.56968 -0.004111 -0.002591 0.003623 3.17890 1.26960 13.22966 0.004111 -0.002591 -0.003623 4.48875 1.53571 1.57041 0.001349 0.004030 0.000807 3.48281 1.53571 10.34163 -0.001349 0.004030 -0.000807 6.53717 2.07647 22.26948 -0.001349 -0.004030 -0.000807 7.54310 2.07647 13.49825 0.001349 -0.004030 0.000807 5.77838 2.21059 2.17566 0.001235 0.007669 0.002722 2.19318 2.21059 9.73638 -0.001235 0.007669 -0.002722 5.24754 1.40159 21.66422 -0.001235 -0.007669 -0.002722 8.83273 1.40159 14.10350 0.001235 -0.007669 0.002722 7.60680 1.00991 1.20032 0.001602 0.006217 0.000644 0.36476 1.00991 10.71172 -0.001602 0.006217 -0.000644 3.41912 2.60227 22.63956 -0.001602 -0.006217 -0.000644 10.66115 2.60227 13.12817 0.001602 -0.006217 0.000644 3.37770 0.28660 23.74162 0.003854 -0.000402 0.001043 0.86817 0.28660 12.05772 -0.003854 -0.000402 -0.001043 7.64822 3.32558 0.09826 -0.003854 0.000402 -0.001043 10.15775 3.32558 11.78216 0.003854 0.000402 0.001043 7.01311 0.70365 7.40135 0.011773 0.007518 -0.011714 0.95845 0.70365 4.51068 -0.011773 0.007518 0.011714 4.01281 2.90853 16.43853 -0.011773 -0.007518 0.011714 10.06747 2.90853 19.32920 0.011773 -0.007518 -0.011714 8.03910 1.85744 7.10904 -0.005554 -0.014137 -0.001200 9.76687 1.85744 4.77138 0.005554 -0.014137 0.001200 2.98682 1.75474 16.73084 0.005554 0.014137 0.001200 1.25905 1.75474 19.06850 -0.005554 0.014137 -0.001200 2.98306 0.97166 7.17078 0.004574 0.002182 0.000589 4.98850 0.97166 4.74125 -0.004574 0.002182 -0.000589 8.04285 2.64052 16.66910 -0.004574 -0.002182 -0.000589 6.03742 2.64052 19.09863 0.004574 -0.002182 0.000589 1.80409 1.54216 6.25700 0.006871 0.003514 0.003055 6.16747 1.54216 5.65504 -0.006871 0.003514 -0.003055 9.22182 2.07002 17.58289 -0.006871 -0.003514 -0.003055 4.85845 2.07002 18.18484 0.006871 -0.003514 0.003055 2.72300 2.37676 3.70774 -0.001331 0.004729 0.001123 5.24856 2.37676 8.20429 0.001331 0.004729 -0.001123 8.30291 1.23542 20.13214 0.001331 -0.004729 -0.001123 5.77736 1.23542 15.63559 -0.001331 -0.004729 0.001123 7.69883 0.37164 3.64812 0.001738 0.003609 -0.003444 0.27273 0.37164 8.26392 -0.001738 0.003609 0.003444 3.32709 3.24054 20.19176 -0.001738 -0.003609 0.003444 10.75318 3.24054 15.57596 0.001738 -0.003609 -0.003444 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5902091387 eV energy without entropy= -511.5902091387 energy(sigma->0) = -511.59020914 d Force = 0.5869965E-03[ 0.675E-04, 0.111E-02] d Energy = 0.4363452E-03 0.151E-03 d Force =-0.5591179E+00[-0.564E+00,-0.554E+00] d Ewald =-0.1142570E+01 0.583E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8046874E-03 (-0.4590783E-02) number of electron 320.0000012 magnetization augmentation part 24.5092799 magnetization free energy = -0.505695152853E+03 energy without entropy= -0.505695152853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.6019406E-04 (-0.9330572E-04) number of electron 320.0000012 magnetization augmentation part 24.5107285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 1.1280 free energy = -0.505695213047E+03 energy without entropy= -0.505695213047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1207611E-04 (-0.2023822E-05) number of electron 320.0000012 magnetization augmentation part 24.5107755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 1.0469 1.9251 free energy = -0.505695200971E+03 energy without entropy= -0.505695200971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2724362E-05 (-0.1269981E-05) number of electron 320.0000012 magnetization augmentation part 24.5107755 magnetization free energy = -0.505695198247E+03 energy without entropy= -0.505695198247E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9090 2 -38.9091 3 -39.2257 4 -39.2257 5 -95.6662 6 -95.6662 7 -95.6662 8 -95.6662 9 -75.3457 10 -75.3457 11 -75.3457 12 -75.3457 13 -75.2596 14 -75.2596 15 -75.2596 16 -75.2596 17 -75.2796 18 -75.2796 19 -75.2796 20 -75.2796 21 -75.3087 22 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0.00008 -154.42049 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.16329 -7.99673 -8.28657 0.00000 0.00000 0.24601 ------------------------------------------------------------------------------------- Total -0.15961 -0.01872 -0.20649 -0.00000 0.00000 0.07513 in kB -0.30153 -0.03536 -0.39009 -0.00000 0.00000 0.14193 external pressure = -0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 848.08 direct lattice vectors reciprocal lattice vectors 9.833615038 0.000000000 -0.031101791 0.101742174 -0.138411078 0.015863159 4.916807524 3.612427618 -0.015550901 -0.000000000 0.276822156 0.000000000 -3.724155397 -0.000000000 23.885763157 0.000132479 0.000000000 0.041886599 length of vectors 9.833664222 6.101218842 24.174346217 0.172513003 0.276822156 0.041886808 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.973E-04 0.386E-03 0.673E+01 -.414E+02 0.376E+02 -.767E+01 0.481E+02 -.418E+02 0.922E+00 -.673E+01 0.425E+01 -.118E-04 -.973E-04 -.386E-03 0.459E+01 -.404E+02 0.363E+02 -.505E+01 0.469E+02 -.409E+02 0.443E+00 -.647E+01 0.455E+01 0.174E-04 0.727E-04 -.447E-03 -.459E+01 -.404E+02 -.363E+02 0.505E+01 0.469E+02 0.409E+02 -.443E+00 -.647E+01 -.455E+01 -.174E-04 0.727E-04 0.447E-03 -.459E+01 0.404E+02 -.363E+02 0.505E+01 -.469E+02 0.409E+02 -.443E+00 0.647E+01 -.455E+01 -.174E-04 -.727E-04 0.447E-03 0.459E+01 0.404E+02 0.363E+02 -.505E+01 -.469E+02 -.409E+02 0.443E+00 0.647E+01 0.455E+01 0.174E-04 -.727E-04 -.447E-03 ----------------------------------------------------------------------------------------------- 0.879E-10 0.416E-10 -.738E-11 0.151E-13 0.192E-12 0.277E-12 -.111E-14 -.888E-15 0.533E-14 -.166E-10 -.827E-11 -.160E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.86208 -0.00000 11.94288 0.000000 -0.000000 -0.000000 3.98577 3.16310 5.95589 0.000000 0.004686 -0.000000 7.04050 0.44933 17.88322 -0.000000 -0.004686 0.000000 8.11110 3.22750 2.91145 0.005283 -0.004335 0.001196 9.69405 3.22750 8.96923 -0.005283 -0.004335 -0.001196 2.91517 0.38493 20.92766 -0.005283 0.004335 -0.001196 1.33221 0.38493 14.86988 0.005283 0.004335 0.001196 2.18936 0.68321 3.22698 0.020743 0.006472 -0.006600 5.78218 0.68321 8.68480 -0.020743 0.006472 0.006600 8.83691 2.92922 20.61213 -0.020743 -0.006472 0.006600 5.24409 2.92922 15.15431 0.020743 -0.006472 -0.006600 9.13818 3.18558 3.97769 0.000305 0.013823 0.006098 8.66697 3.18558 7.90299 -0.000305 0.013823 -0.006098 1.88809 0.42684 19.86142 -0.000305 -0.013823 -0.006098 2.35930 0.42684 15.93612 0.000305 -0.013823 0.006098 8.74966 3.54411 1.58824 -0.005721 0.003594 0.009272 9.05550 3.54411 10.29244 0.005721 0.003594 -0.009272 2.27661 0.06832 22.25087 0.005721 -0.003594 -0.009272 1.97077 0.06832 13.54667 -0.005721 -0.003594 0.009272 7.42477 1.90626 2.79703 -0.008533 -0.013934 -0.017612 10.38038 1.90626 9.08365 0.008533 -0.013934 0.017612 3.60150 1.70616 21.04208 0.008533 0.013934 0.017612 0.64589 1.70616 14.75546 -0.008533 0.013934 -0.017612 10.56289 1.59272 1.04418 0.004924 -0.001708 -0.000278 7.24226 1.59272 10.83650 -0.004924 -0.001708 0.000278 0.46338 2.01971 22.79493 -0.004924 0.001708 0.000278 3.78401 2.01971 13.00261 0.004924 0.001708 -0.000278 4.95507 2.40358 1.66893 -0.000305 0.000133 0.000518 3.01647 2.40358 10.24284 0.000305 0.000133 -0.000518 6.07120 1.20885 22.17018 0.000305 -0.000133 -0.000518 8.00980 1.20885 13.59627 -0.000305 -0.000133 0.000518 7.86864 0.42969 0.45339 0.003602 0.000874 -0.005769 0.10290 0.42969 11.45839 -0.003602 0.000874 0.005769 3.15763 3.18274 23.38572 -0.003602 -0.000874 0.005769 10.92337 3.18274 12.38072 0.003602 -0.000874 -0.005769 7.61645 1.05282 6.69419 -0.004651 0.000543 -0.005776 10.18870 1.05282 5.18649 0.004651 0.000543 0.005776 3.40982 2.55961 17.14492 0.004651 -0.000543 0.005776 0.83757 2.55961 18.65262 -0.004651 -0.000543 -0.005776 2.65821 1.77446 6.69455 0.002712 -0.007292 0.004501 5.31333 1.77446 5.21723 -0.002712 -0.007292 -0.004501 8.36806 1.83797 17.14457 -0.002712 0.007292 -0.004501 5.71294 1.83797 18.62188 0.002712 0.007292 0.004501 12.66830 3.19126 4.21712 -0.001091 0.000549 0.004410 5.13685 3.19126 7.66356 0.001091 0.000549 -0.004410 -1.64203 0.42117 19.62199 0.001091 -0.000549 -0.004410 5.88942 0.42117 16.17555 -0.001091 -0.000549 0.004410 11.08828 1.36403 1.84700 0.007320 -0.002495 -0.003656 6.71687 1.36403 10.03368 -0.007320 -0.002495 0.003656 -0.06202 2.24840 21.99211 -0.007320 0.002495 0.003656 4.30940 2.24840 13.80543 0.007320 0.002495 -0.003656 9.95869 2.34274 1.27027 0.003545 0.003597 -0.002525 7.84647 2.34274 10.61041 -0.003545 0.003597 0.002525 1.06758 1.26969 22.56885 -0.003545 -0.003597 0.002525 3.17980 1.26969 13.22870 0.003545 -0.003597 -0.002525 4.48826 1.53615 1.57062 0.001669 0.003954 0.000861 3.48328 1.53615 10.34116 -0.001669 0.003954 -0.000861 6.53801 2.07628 22.26850 -0.001669 -0.003954 -0.000861 7.54299 2.07628 13.49795 0.001669 -0.003954 0.000861 5.77759 2.21144 2.17589 0.003085 0.006485 0.004324 2.19395 2.21144 9.73589 -0.003085 0.006485 -0.004324 5.24868 1.40099 21.66322 -0.003085 -0.006485 -0.004324 8.83232 1.40099 14.10322 0.003085 -0.006485 0.004324 7.60639 1.01036 1.20028 0.000013 0.007662 0.003216 0.36515 1.01036 10.71150 -0.000013 0.007662 -0.003216 3.41988 2.60207 22.63883 -0.000013 -0.007662 -0.003216 10.66112 2.60207 13.12761 0.000013 -0.007662 0.003216 3.37865 0.28693 23.74017 0.002890 -0.000567 0.001228 0.86874 0.28693 12.05737 -0.002890 -0.000567 -0.001228 7.64762 3.32550 0.09894 -0.002890 0.000567 -0.001228 10.15753 3.32550 11.78174 0.002890 0.000567 0.001228 7.01314 0.70352 7.40142 0.000898 0.002232 -0.000037 0.95840 0.70352 4.51036 -0.000898 0.002232 0.000037 4.01313 2.90891 16.43769 -0.000898 -0.002232 0.000037 10.06787 2.90891 19.32875 0.000898 -0.002232 -0.000037 8.03871 1.85705 7.10901 -0.000744 -0.002822 0.004241 9.76645 1.85705 4.77167 0.000744 -0.002822 -0.004241 2.98756 1.75538 16.73010 0.000744 0.002822 -0.004241 1.25982 1.75538 19.06744 -0.000744 0.002822 0.004241 2.98296 0.97186 7.17025 0.005139 -0.001131 0.002127 4.98858 0.97186 4.74153 -0.005139 -0.001131 -0.002127 8.04331 2.64057 16.66886 -0.005139 0.001131 -0.002127 6.03769 2.64057 19.09758 0.005139 0.001131 0.002127 1.80411 1.54235 6.25637 0.001674 0.001088 0.000480 6.16743 1.54235 5.65541 -0.001674 0.001088 -0.000480 9.22216 2.07007 17.58274 -0.001674 -0.001088 -0.000480 4.85884 2.07007 18.18370 0.001674 -0.001088 0.000480 2.72317 2.37713 3.70762 -0.001687 0.000327 -0.000558 5.24837 2.37713 8.20416 0.001687 0.000327 0.000558 8.30310 1.23530 20.13149 0.001687 -0.000327 0.000558 5.77790 1.23530 15.63495 -0.001687 -0.000327 -0.000558 7.69873 0.37166 3.64837 0.001556 0.000633 -0.000962 0.27281 0.37166 8.26341 -0.001556 0.000633 0.000962 3.32754 3.24077 20.19074 -0.001556 -0.000633 0.000962 10.75346 3.24077 15.57570 0.001556 -0.000633 -0.000962 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5903855000 eV energy without entropy= -511.5903855000 energy(sigma->0) = -511.59038550 d Force = 0.1410140E-03[ 0.851E-04, 0.197E-03] d Energy = 0.1763613E-03-0.353E-04 d Force =-0.8698922E-01[-0.871E-01,-0.868E-01] d Ewald = 0.3158803E+00-0.403E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000176 1 .order -0.000176 -0.000237 -0.000116 (g-gl).g = 0.986E-03 g.g = 0.915E-03 gl.gl = 0.266E-02 g(Force) = 0.838E-03 g(Stress)= 0.771E-04 ortho = 0.695E-04 gamma = 0.37122 trial = 0.25144 opt step = 0.49358 (harmonic = 0.49358) maximal distance =0.00136896 next E = -511.590441 (d E = -0.00023) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8904555E-03 (-0.4262654E-02) number of electron 320.0000012 magnetization augmentation part 24.5101899 magnetization free energy = -0.505694310515E+03 energy without entropy= -0.505694310515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.6015517E-04 (-0.8944024E-04) number of electron 320.0000012 magnetization augmentation part 24.5116387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1174 1.1174 free energy = -0.505694370671E+03 energy without entropy= -0.505694370671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1005321E-04 (-0.1805150E-05) number of electron 320.0000012 magnetization augmentation part 24.5116701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 1.0377 1.9392 free energy = -0.505694360617E+03 energy without entropy= -0.505694360617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2222630E-05 (-0.1172376E-05) number of electron 320.0000012 magnetization augmentation part 24.5116701 magnetization free energy = -0.505694358395E+03 energy without entropy= -0.505694358395E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9087 2 -38.9087 3 -39.2247 4 -39.2247 5 -95.6650 6 -95.6650 7 -95.6650 8 -95.6650 9 -75.3420 10 -75.3421 11 -75.3420 12 -75.3421 13 -75.2569 14 -75.2569 15 -75.2569 16 -75.2569 17 -75.2813 18 -75.2813 19 -75.2813 20 -75.2813 21 -75.3087 22 -75.3087 23 -75.3087 24 -75.3087 25 -75.2012 26 -75.2012 27 -75.2012 28 -75.2012 29 -75.0931 30 -75.0931 31 -75.0931 32 -75.0931 33 -75.2819 34 -75.2819 35 -75.2819 36 -75.2819 37 -75.6739 38 -75.6739 39 -75.6739 40 -75.6739 41 -75.2782 42 -75.2782 43 -75.2782 44 -75.2782 45 -75.4065 46 -75.4065 47 -75.4065 48 -75.4065 49 -38.8029 50 -38.8029 51 -38.8029 52 -38.8029 53 -38.7185 54 -38.7185 55 -38.7185 56 -38.7185 57 -38.5755 58 -38.5755 59 -38.5755 60 -38.5755 61 -38.7300 62 -38.7300 63 -38.7300 64 -38.7300 65 -38.9433 66 -38.9434 67 -38.9433 68 -38.9434 69 -38.8769 70 -38.8769 71 -38.8769 72 -38.8769 73 -39.0480 74 -39.0480 75 -39.0480 76 -39.0480 77 -38.8758 78 -38.8758 79 -38.8758 80 -38.8758 81 -38.7355 82 -38.7355 83 -38.7355 84 -38.7355 85 -38.7876 86 -38.7876 87 -38.7876 88 -38.7876 89 -38.9936 90 -38.9936 91 -38.9936 92 -38.9936 93 -38.8888 94 -38.8888 95 -38.8888 96 -38.8888 E-fermi : -1.1806 XC(G=0): -8.3948 alpha+bet : -6.8670 Fermi energy: -1.1805681789 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0518 2.00000 2 -24.0506 2.00000 3 -24.0491 2.00000 4 -24.0479 2.00000 5 -20.5727 2.00000 6 -20.5650 2.00000 7 -20.3853 2.00000 8 -20.3525 2.00000 9 -20.2702 2.00000 10 -20.2474 2.00000 11 -20.1258 2.00000 12 -20.1222 2.00000 13 -20.0978 2.00000 14 -20.0915 2.00000 15 -20.0822 2.00000 16 -20.0685 2.00000 17 -20.0036 2.00000 18 -19.9990 2.00000 19 -19.9851 2.00000 20 -19.9419 2.00000 21 -19.9333 2.00000 22 -19.9216 2.00000 23 -19.9016 2.00000 24 -19.8787 2.00000 25 -19.8570 2.00000 26 -19.8541 2.00000 27 -19.7868 2.00000 28 -19.7782 2.00000 29 -19.7507 2.00000 30 -19.7434 2.00000 31 -19.7337 2.00000 32 -19.7193 2.00000 33 -19.6673 2.00000 34 -19.6603 2.00000 35 -19.6582 2.00000 36 -19.6502 2.00000 37 -19.6302 2.00000 38 -19.5974 2.00000 39 -19.5709 2.00000 40 -19.5509 2.00000 41 -9.9447 2.00000 42 -9.9122 2.00000 43 -9.8806 2.00000 44 -9.8460 2.00000 45 -8.6921 2.00000 46 -8.6830 2.00000 47 -8.5493 2.00000 48 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2.00000 101 -4.4409 2.00000 102 -4.4113 2.00000 103 -4.3040 2.00000 104 -4.2852 2.00000 105 -3.8109 2.00000 106 -3.7662 2.00000 107 -3.7504 2.00000 108 -3.7386 2.00000 109 -3.7098 2.00000 110 -3.6765 2.00000 111 -3.6654 2.00000 112 -3.6514 2.00000 113 -3.5758 2.00000 114 -3.5463 2.00000 115 -3.4877 2.00000 116 -3.4376 2.00000 117 -3.3758 2.00000 118 -3.3570 2.00000 119 -3.3503 2.00000 120 -3.3402 2.00000 121 -3.3247 2.00000 122 -3.3131 2.00000 123 -3.3063 2.00000 124 -3.3033 2.00000 125 -3.0722 2.00000 126 -3.0714 2.00000 127 -3.0220 2.00000 128 -3.0118 2.00000 129 -2.8032 2.00000 130 -2.8004 2.00000 131 -2.3948 2.00000 132 -2.3811 2.00000 133 -2.3664 2.00000 134 -2.3385 2.00000 135 -2.3203 2.00000 136 -2.2876 2.00000 137 -2.2182 2.00000 138 -2.2009 2.00000 139 -2.1307 2.00000 140 -2.1262 2.00000 141 -2.1003 2.00000 142 -2.0316 2.00000 143 -2.0043 2.00000 144 -1.9451 2.00000 145 -1.7855 2.00000 146 -1.7531 2.00000 147 -1.7458 2.00000 148 -1.7410 2.00000 149 -1.7024 2.00000 150 -1.6940 2.00000 151 -1.6817 2.00000 152 -1.6759 2.00000 153 -1.6655 2.00000 154 -1.6611 2.00000 155 -1.6588 2.00000 156 -1.6548 2.00000 157 -1.6167 2.00000 158 -1.5580 2.00000 159 -1.5071 2.00000 160 -1.4786 2.00000 161 3.9443 0.00000 162 4.3915 0.00000 163 4.4166 0.00000 164 5.2548 0.00000 165 5.8479 0.00000 166 6.4466 0.00000 167 6.9063 0.00000 168 6.9562 0.00000 169 6.9600 0.00000 170 7.1624 0.00000 171 7.1633 0.00000 172 7.2460 0.00000 173 7.2584 0.00000 174 7.2965 0.00000 175 7.3721 0.00000 176 7.3963 0.00000 177 7.5049 0.00000 178 7.5104 0.00000 179 7.6515 0.00000 180 7.8886 0.00000 181 7.8906 0.00000 182 8.0114 0.00000 183 8.0794 0.00000 184 8.1684 0.00000 185 8.2490 0.00000 186 8.2716 0.00000 187 8.3494 0.00000 188 8.4333 0.00000 189 8.5659 0.00000 190 8.6379 0.00000 191 8.6511 0.00000 192 8.7450 0.00000 193 8.7561 0.00000 194 8.7760 0.00000 195 9.0555 0.00000 196 9.0698 0.00000 197 9.1321 0.00000 198 9.2496 0.00000 199 9.2956 0.00000 200 9.3332 0.00000 201 9.3412 0.00000 202 9.4064 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-0.002211 -0.001422 3.32797 3.24099 20.18976 -0.001449 0.002211 -0.001422 10.75373 3.24099 15.57544 0.001449 0.002211 0.001422 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5904463217 eV energy without entropy= -511.5904463217 energy(sigma->0) = -511.59044632 d Force = 0.3557534E-04[-0.107E-04, 0.819E-04] d Energy = 0.6082170E-04-0.252E-04 d Force =-0.8405195E-01[-0.842E-01,-0.839E-01] d Ewald = 0.3039678E+00-0.388E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9393252E-03 (-0.5046942E-02) number of electron 320.0000012 magnetization augmentation part 24.5094039 magnetization free energy = -0.505693421292E+03 energy without entropy= -0.505693421292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.5505835E-04 (-0.1061574E-03) number of electron 320.0000012 magnetization augmentation part 24.5114170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 1.0901 free energy = -0.505693476351E+03 energy without entropy= -0.505693476351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1051071E-04 (-0.2575524E-05) number of electron 320.0000012 magnetization augmentation part 24.5115627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 1.0794 1.6469 free energy = -0.505693465840E+03 energy without entropy= -0.505693465840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2067809E-05 (-0.1051479E-05) number of electron 320.0000012 magnetization augmentation part 24.5115627 magnetization free energy = -0.505693463772E+03 energy without entropy= -0.505693463772E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9069 2 -38.9069 3 -39.2232 4 -39.2232 5 -95.6643 6 -95.6643 7 -95.6643 8 -95.6643 9 -75.3420 10 -75.3420 11 -75.3420 12 -75.3420 13 -75.2575 14 -75.2575 15 -75.2575 16 -75.2575 17 -75.2796 18 -75.2796 19 -75.2796 20 -75.2796 21 -75.3069 22 -75.3069 23 -75.3069 24 -75.3069 25 -75.2008 26 -75.2008 27 -75.2008 28 -75.2008 29 -75.0926 30 -75.0926 31 -75.0926 32 -75.0926 33 -75.2809 34 -75.2809 35 -75.2809 36 -75.2809 37 -75.6749 38 -75.6749 39 -75.6749 40 -75.6749 41 -75.2770 42 -75.2770 43 -75.2770 44 -75.2770 45 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-.458E+01 -.404E+02 -.363E+02 0.504E+01 0.469E+02 0.409E+02 -.441E+00 -.647E+01 -.455E+01 -.317E-04 0.863E-04 -.127E-03 -.458E+01 0.404E+02 -.363E+02 0.504E+01 -.469E+02 0.409E+02 -.441E+00 0.647E+01 -.455E+01 -.317E-04 -.863E-04 -.127E-03 0.458E+01 0.404E+02 0.363E+02 -.504E+01 -.469E+02 -.409E+02 0.441E+00 0.647E+01 0.455E+01 0.317E-04 -.863E-04 0.127E-03 ----------------------------------------------------------------------------------------------- 0.557E-10 -.291E-10 -.727E-10 -.250E-12 -.284E-13 0.291E-12 0.154E-13 -.169E-13 -.160E-13 -.823E-11 0.233E-11 0.114E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.86056 -0.00000 11.94126 -0.000000 0.000000 0.000000 3.98571 3.16354 5.95558 0.000000 0.001043 -0.000000 7.04115 0.44936 17.88179 -0.000000 -0.001043 0.000000 8.11072 3.22783 2.91179 -0.004970 -0.001835 0.010895 9.69270 3.22783 8.96927 0.004970 -0.001835 -0.010895 2.91615 0.38508 20.92558 0.004970 0.001835 -0.010895 1.33417 0.38508 14.86810 -0.004970 0.001835 0.010895 2.19013 0.68354 3.22658 0.015707 0.003202 -0.007098 5.78130 0.68354 8.68458 -0.015707 0.003202 0.007098 8.83674 2.92936 20.61079 -0.015707 -0.003202 0.007098 5.24556 2.92936 15.15279 0.015707 -0.003202 -0.007098 9.13750 3.18638 3.97837 -0.001062 0.005048 0.002684 8.66591 3.18638 7.90269 0.001062 0.005048 -0.002684 1.88936 0.42652 19.85900 0.001062 -0.005048 -0.002684 2.36095 0.42652 15.93468 -0.001062 -0.005048 0.002684 8.74906 3.54461 1.58885 0.002671 0.002471 -0.002143 9.05435 3.54461 10.29221 -0.002671 0.002471 0.002143 2.27781 0.06829 22.24852 -0.002671 -0.002471 0.002143 1.97251 0.06829 13.54516 0.002671 -0.002471 -0.002143 7.42391 1.90657 2.79696 -0.001793 -0.004847 -0.013807 10.37950 1.90657 9.08410 0.001793 -0.004847 0.013807 3.60295 1.70633 21.04041 0.001793 0.004847 0.013807 0.64737 1.70633 14.75327 -0.001793 0.004847 -0.013807 10.56174 1.59263 1.04447 0.003829 -0.000144 -0.002537 7.24167 1.59263 10.83660 -0.003829 -0.000144 0.002537 0.46512 2.02027 22.79291 -0.003829 0.000144 0.002537 3.78519 2.02027 13.00077 0.003829 0.000144 -0.002537 4.95331 2.40476 1.66976 0.002261 0.002505 0.001955 3.01812 2.40476 10.24141 -0.002261 0.002505 -0.001955 6.07356 1.20815 22.16762 -0.002261 -0.002505 -0.001955 8.00874 1.20815 13.59597 0.002261 -0.002505 0.001955 7.86747 0.43036 0.45342 0.003641 0.005155 0.000698 0.10396 0.43036 11.45774 -0.003641 0.005155 -0.000698 3.15939 3.18254 23.38395 -0.003641 -0.005155 -0.000698 10.92291 3.18254 12.37963 0.003641 -0.005155 0.000698 7.61556 1.05264 6.69428 0.001592 -0.002952 -0.016437 10.18786 1.05264 5.18679 -0.001592 -0.002952 0.016437 3.41131 2.56026 17.14310 -0.001592 0.002952 0.016437 0.83901 2.56026 18.65059 0.001592 0.002952 -0.016437 2.65807 1.77451 6.69342 0.006429 0.002130 0.004472 5.31336 1.77451 5.21774 -0.006429 0.002130 -0.004472 8.36879 1.83839 17.14395 -0.006429 -0.002130 -0.004472 5.71351 1.83839 18.61963 0.006429 -0.002130 0.004472 12.66701 3.19170 4.21812 -0.002404 0.003330 -0.001168 5.13640 3.19170 7.66294 0.002404 0.003330 0.001168 -1.64014 0.42120 19.61925 0.002404 -0.003330 0.001168 5.89046 0.42120 16.17443 -0.002404 -0.003330 -0.001168 11.08760 1.36402 1.84693 0.008528 -0.002109 0.000204 6.71582 1.36402 10.03413 -0.008528 -0.002109 -0.000204 -0.06073 2.24888 21.99044 -0.008528 0.002109 -0.000204 4.31105 2.24888 13.80324 0.008528 0.002109 0.000204 9.95809 2.34312 1.27039 0.003699 0.003582 -0.001199 7.84533 2.34312 10.61067 -0.003699 0.003582 0.001199 1.06878 1.26978 22.56698 -0.003699 -0.003582 0.001199 3.18154 1.26978 13.22670 0.003699 -0.003582 -0.001199 4.48732 1.53702 1.57102 0.000650 0.001184 0.000982 3.48410 1.53702 10.34014 -0.000650 0.001184 -0.000982 6.53954 2.07588 22.26635 -0.000650 -0.001184 -0.000982 7.54276 2.07588 13.49723 0.000650 -0.001184 0.000982 5.77610 2.21312 2.17641 0.003332 0.004744 0.005198 2.19533 2.21312 9.73475 -0.003332 0.004744 -0.005198 5.25077 1.39979 21.66096 -0.003332 -0.004744 -0.005198 8.83153 1.39979 14.10262 0.003332 -0.004744 0.005198 7.60549 1.01133 1.20031 0.000096 0.005009 0.000860 0.36594 1.01133 10.71085 -0.000096 0.005009 -0.000860 3.42137 2.60157 22.63706 -0.000096 -0.005009 -0.000860 10.66093 2.60157 13.12653 0.000096 -0.005009 0.000860 3.38050 0.28755 23.73717 -0.000844 -0.001180 -0.000822 0.86981 0.28755 12.05651 0.000844 -0.001180 0.000822 7.64636 3.32536 0.10021 0.000844 0.001180 0.000822 10.15705 3.32536 11.78086 -0.000844 0.001180 -0.000822 7.01298 0.70324 7.40162 -0.009607 -0.002638 0.008810 0.95845 0.70324 4.50954 0.009607 -0.002638 -0.008810 4.01389 2.90967 16.43575 0.009607 0.002638 -0.008810 10.06841 2.90967 19.32783 -0.009607 0.002638 0.008810 8.03794 1.85646 7.10902 0.003662 0.008284 0.007653 9.76548 1.85646 4.77204 -0.003662 0.008284 -0.007653 2.98893 1.75645 16.72835 -0.003662 -0.008284 -0.007653 1.26139 1.75645 19.06533 0.003662 -0.008284 0.007653 2.98283 0.97218 7.16921 0.005735 -0.006979 0.004544 4.98860 0.97218 4.74195 -0.005735 -0.006979 -0.004544 8.04403 2.64072 16.66816 -0.005735 0.006979 -0.004544 6.03827 2.64072 19.09542 0.005735 0.006979 0.004544 1.80410 1.54271 6.25509 -0.001801 -0.001888 -0.000862 6.16733 1.54271 5.65607 0.001801 -0.001888 0.000862 9.22277 2.07019 17.58228 0.001801 0.001888 0.000862 4.85953 2.07019 18.18130 -0.001801 0.001888 -0.000862 2.72343 2.37776 3.70732 -0.000869 -0.000734 0.000661 5.24800 2.37776 8.20384 0.000869 -0.000734 -0.000661 8.30343 1.23514 20.13005 0.000869 0.000734 -0.000661 5.77887 1.23514 15.63353 -0.000869 0.000734 0.000661 7.69847 0.37167 3.64883 0.000815 -0.000245 0.000191 0.27296 0.37167 8.26233 -0.000815 -0.000245 -0.000191 3.32839 3.24123 20.18854 -0.000815 0.000245 -0.000191 10.75391 3.24123 15.57505 0.000815 0.000245 0.000191 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5906329521 eV energy without entropy= -511.5906329521 energy(sigma->0) = -511.59063295 d Force = 0.1714919E-03[ 0.132E-03, 0.211E-03] d Energy = 0.1866304E-03-0.151E-04 d Force = 0.2809559E+00[ 0.281E+00, 0.281E+00] d Ewald = 0.7552263E+00-0.474E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000187 1 .order -0.000188 -0.000231 -0.000144 (g-gl).g = 0.694E-03 g.g = 0.748E-03 gl.gl = 0.915E-03 g(Force) = 0.736E-03 g(Stress)= 0.113E-04 ortho = 0.299E-04 gamma = 0.75836 trial = 0.29987 opt step = 0.79955 (harmonic = 0.79955) maximal distance =0.00189758 next E = -511.590754 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 5.0 % volume of typ 2: 2.1 % volume of typ 3: 7.7 % volume of typ 4: 0.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.272 0.423 0.278 0.974 2 0.272 0.423 0.278 0.974 3 0.268 0.412 0.268 0.947 4 0.268 0.412 0.268 0.947 5 1.052 1.901 0.806 3.760 6 1.052 1.901 0.806 3.760 7 1.052 1.901 0.806 3.760 8 1.052 1.901 0.806 3.760 9 1.265 2.903 0.015 4.183 10 1.265 2.903 0.015 4.183 11 1.265 2.903 0.015 4.183 12 1.265 2.903 0.015 4.183 13 1.267 2.906 0.016 4.188 14 1.267 2.906 0.016 4.188 15 1.267 2.906 0.016 4.188 16 1.267 2.906 0.016 4.188 17 1.268 2.897 0.015 4.180 18 1.268 2.897 0.015 4.180 19 1.268 2.897 0.015 4.180 20 1.268 2.897 0.015 4.180 21 1.267 2.902 0.016 4.184 22 1.267 2.902 0.016 4.184 23 1.267 2.902 0.016 4.184 24 1.267 2.902 0.016 4.184 25 1.234 2.989 0.012 4.235 26 1.234 2.989 0.012 4.235 27 1.234 2.989 0.012 4.235 28 1.234 2.989 0.012 4.235 29 1.235 2.985 0.012 4.233 30 1.235 2.985 0.012 4.233 31 1.235 2.985 0.012 4.233 32 1.235 2.985 0.012 4.233 33 1.231 2.993 0.012 4.237 34 1.231 2.993 0.012 4.237 35 1.231 2.993 0.012 4.237 36 1.231 2.993 0.012 4.237 37 1.236 2.979 0.012 4.227 38 1.236 2.979 0.012 4.227 39 1.236 2.979 0.012 4.227 40 1.236 2.979 0.012 4.227 41 1.231 2.991 0.012 4.234 42 1.231 2.991 0.012 4.234 43 1.231 2.991 0.012 4.234 44 1.231 2.991 0.012 4.234 45 1.232 2.992 0.012 4.235 46 1.232 2.992 0.012 4.235 47 1.232 2.992 0.012 4.235 48 1.232 2.992 0.012 4.235 49 0.149 0.006 0.000 0.155 50 0.149 0.006 0.000 0.155 51 0.149 0.006 0.000 0.155 52 0.149 0.006 0.000 0.155 53 0.147 0.006 0.000 0.154 54 0.147 0.006 0.000 0.154 55 0.147 0.006 0.000 0.154 56 0.147 0.006 0.000 0.154 57 0.147 0.006 0.000 0.154 58 0.147 0.006 0.000 0.154 59 0.147 0.006 0.000 0.154 60 0.147 0.006 0.000 0.154 61 0.150 0.006 0.000 0.156 62 0.150 0.006 0.000 0.156 63 0.150 0.006 0.000 0.156 64 0.150 0.006 0.000 0.156 65 0.150 0.006 0.000 0.156 66 0.150 0.006 0.000 0.156 67 0.150 0.006 0.000 0.156 68 0.150 0.006 0.000 0.156 69 0.149 0.006 0.000 0.156 70 0.149 0.006 0.000 0.156 71 0.149 0.006 0.000 0.156 72 0.149 0.006 0.000 0.156 73 0.146 0.006 0.000 0.153 74 0.146 0.006 0.000 0.153 75 0.146 0.006 0.000 0.153 76 0.146 0.006 0.000 0.153 77 0.144 0.006 0.000 0.150 78 0.144 0.006 0.000 0.150 79 0.144 0.006 0.000 0.150 80 0.144 0.006 0.000 0.150 81 0.147 0.006 0.000 0.154 82 0.147 0.006 0.000 0.154 83 0.147 0.006 0.000 0.154 84 0.147 0.006 0.000 0.154 85 0.148 0.006 0.000 0.154 86 0.148 0.006 0.000 0.154 87 0.148 0.006 0.000 0.154 88 0.148 0.006 0.000 0.154 89 0.149 0.006 0.000 0.156 90 0.149 0.006 0.000 0.156 91 0.149 0.006 0.000 0.156 92 0.149 0.006 0.000 0.156 93 0.148 0.006 0.000 0.154 94 0.148 0.006 0.000 0.154 95 0.148 0.006 0.000 0.154 96 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 62.25 127.72 4.87 194.83 total amount of memory used by VASP MPI-rank0 292863. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 159700. kBytes fftplans : 13141. kBytes grid : 60569. kBytes one-center: 778. kBytes wavefun : 28675. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 16607.924 User time (sec): 16587.086 System time (sec): 20.839 Elapsed time (sec): 16650.803 Maximum memory used (kb): 377936. Average memory used (kb): N/A Minor page faults: 620320 Major page faults: 0 Voluntary context switches: 4680