vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 09:55:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38 6 0.103 0.538 0.306- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.340 0.657 0.522- 76 1.63 78 1.64 43 1.66 74 1.73 80 1.99 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38 17 0.102 0.540 0.824- 48 1.64 16 2.36 20 2.37 36 2.37 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 17 2.37 18 2.38 38 2.38 15 2.38 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.539 0.433- 43 1.68 6 2.35 27 2.36 38 2.37 27 0.606 0.541 0.313- 52 1.69 26 2.36 5 2.36 30 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.37 37 2.37 37 0.600 0.541 0.821- 56 1.66 36 2.37 16 2.38 40 2.39 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.37 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.661 0.744- 75 1.58 77 1.58 56 1.62 74 1.72 43 0.335 0.592 0.527- 11 1.66 26 1.68 44 0.113 0.590 0.209- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.590 0.047- 62 1.01 36 1.68 48 0.113 0.602 0.775- 63 1.01 17 1.64 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.866 0.593 0.536- 66 0.98 5 1.66 52 0.617 0.591 0.209- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.597 0.742- 42 1.62 37 1.66 57 0.834 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.083 0.628 0.709- 48 1.01 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.532- 51 0.98 67 0.515 0.595 0.150- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.750 0.648- 79 0.93 74 0.456 0.687 0.640- 42 1.72 11 1.73 75 0.795 0.679 0.721- 42 1.58 76 0.298 0.681 0.386- 11 1.63 77 0.545 0.681 0.877- 42 1.58 78 0.141 0.665 0.575- 11 1.64 79 0.435 0.786 0.661- 73 0.93 80 0.562 0.694 0.481- 11 1.99 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849132650 0.307725650 0.062675510 0.849731800 0.385308390 0.444352230 0.099043360 0.307482140 0.192450700 0.099302080 0.383474170 0.317693000 0.859041840 0.542151830 0.437422310 0.102934760 0.537516520 0.305924320 0.847337480 0.458983620 0.066407400 0.845494980 0.229815240 0.442096860 0.099249590 0.458546160 0.192107110 0.095298600 0.229061450 0.313868550 0.340310890 0.656950510 0.522363250 0.849676500 0.308107740 0.564983850 0.849335840 0.384413100 0.938941280 0.099344030 0.309183640 0.694368490 0.100329700 0.387691660 0.812921010 0.852031760 0.537318890 0.949758110 0.102213650 0.540190450 0.823643900 0.851122190 0.464310390 0.560811800 0.845503410 0.229051340 0.942496720 0.100694070 0.465992150 0.690841170 0.095636990 0.230177100 0.815025350 0.349163650 0.307747130 0.062817440 0.349911960 0.384693000 0.443553040 0.599223500 0.307918530 0.192402800 0.600243390 0.384005030 0.317808920 0.350730230 0.538918480 0.433348320 0.606388510 0.541377050 0.312694910 0.353154210 0.458752170 0.068338070 0.345209710 0.229481270 0.441965590 0.601501930 0.460971530 0.198792830 0.595405590 0.229440450 0.314026800 0.348742560 0.307717650 0.564848090 0.350872860 0.384514280 0.939475700 0.599119430 0.308471110 0.693336640 0.600018530 0.386548080 0.812109260 0.352473830 0.536940310 0.952086050 0.600178690 0.540697870 0.821030550 0.351009070 0.463097030 0.561438560 0.345613400 0.229072490 0.942648080 0.601059220 0.464751310 0.690831290 0.595484680 0.229810220 0.814830310 0.600339770 0.660640150 0.744098260 0.334508050 0.591636790 0.527223320 0.112913600 0.589695390 0.209485240 0.334446490 0.177991950 0.540572650 0.084200370 0.177326190 0.215965570 0.363107700 0.589503080 0.046697680 0.113131600 0.601619280 0.774979490 0.334441100 0.177550000 0.041069400 0.084638380 0.179552460 0.714100520 0.865640470 0.592557660 0.535546800 0.616839770 0.590876620 0.208821480 0.834239660 0.178445240 0.541005900 0.584607180 0.177783780 0.215887740 0.862077250 0.590093050 0.043911540 0.593840010 0.596764900 0.742141440 0.834493420 0.177538110 0.040933040 0.584372360 0.178986170 0.714451170 0.012749150 0.594079860 0.149550770 0.933433210 0.175175760 0.601199100 0.183191490 0.173795980 0.155826810 0.262790750 0.593930040 0.106823130 0.082753200 0.628150720 0.708895480 0.933448050 0.173972430 0.101117930 0.184100140 0.175810970 0.654256400 0.950902860 0.621478400 0.531857450 0.514508640 0.595038610 0.150338350 0.433458160 0.174665340 0.600862170 0.683584280 0.174195240 0.155741530 0.763117470 0.594005850 0.105326560 0.433471830 0.174055590 0.101194140 0.683702470 0.175515670 0.654394290 0.443367540 0.750284330 0.647506080 0.455572300 0.687454610 0.640262470 0.794530700 0.678869770 0.721142510 0.298355270 0.681283290 0.386469090 0.544555490 0.680571690 0.877003790 0.141355560 0.664818540 0.575338870 0.435012410 0.786493990 0.661464990 0.561973450 0.693849700 0.481252010 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84913265 0.30772565 0.06267551 0.84973180 0.38530839 0.44435223 0.09904336 0.30748214 0.19245070 0.09930208 0.38347417 0.31769300 0.85904184 0.54215183 0.43742231 0.10293476 0.53751652 0.30592432 0.84733748 0.45898362 0.06640740 0.84549498 0.22981524 0.44209686 0.09924959 0.45854616 0.19210711 0.09529860 0.22906145 0.31386855 0.34031089 0.65695051 0.52236325 0.84967650 0.30810774 0.56498385 0.84933584 0.38441310 0.93894128 0.09934403 0.30918364 0.69436849 0.10032970 0.38769166 0.81292101 0.85203176 0.53731889 0.94975811 0.10221365 0.54019045 0.82364390 0.85112219 0.46431039 0.56081180 0.84550341 0.22905134 0.94249672 0.10069407 0.46599215 0.69084117 0.09563699 0.23017710 0.81502535 0.34916365 0.30774713 0.06281744 0.34991196 0.38469300 0.44355304 0.59922350 0.30791853 0.19240280 0.60024339 0.38400503 0.31780892 0.35073023 0.53891848 0.43334832 0.60638851 0.54137705 0.31269491 0.35315421 0.45875217 0.06833807 0.34520971 0.22948127 0.44196559 0.60150193 0.46097153 0.19879283 0.59540559 0.22944045 0.31402680 0.34874256 0.30771765 0.56484809 0.35087286 0.38451428 0.93947570 0.59911943 0.30847111 0.69333664 0.60001853 0.38654808 0.81210926 0.35247383 0.53694031 0.95208605 0.60017869 0.54069787 0.82103055 0.35100907 0.46309703 0.56143856 0.34561340 0.22907249 0.94264808 0.60105922 0.46475131 0.69083129 0.59548468 0.22981022 0.81483031 0.60033977 0.66064015 0.74409826 0.33450805 0.59163679 0.52722332 0.11291360 0.58969539 0.20948524 0.33444649 0.17799195 0.54057265 0.08420037 0.17732619 0.21596557 0.36310770 0.58950308 0.04669768 0.11313160 0.60161928 0.77497949 0.33444110 0.17755000 0.04106940 0.08463838 0.17955246 0.71410052 0.86564047 0.59255766 0.53554680 0.61683977 0.59087662 0.20882148 0.83423966 0.17844524 0.54100590 0.58460718 0.17778378 0.21588774 0.86207725 0.59009305 0.04391154 0.59384001 0.59676490 0.74214144 0.83449342 0.17753811 0.04093304 0.58437236 0.17898617 0.71445117 0.01274915 0.59407986 0.14955077 0.93343321 0.17517576 0.60119910 0.18319149 0.17379598 0.15582681 0.26279075 0.59393004 0.10682313 0.08275320 0.62815072 0.70889548 0.93344805 0.17397243 0.10111793 0.18410014 0.17581097 0.65425640 0.95090286 0.62147840 0.53185745 0.51450864 0.59503861 0.15033835 0.43345816 0.17466534 0.60086217 0.68358428 0.17419524 0.15574153 0.76311747 0.59400585 0.10532656 0.43347183 0.17405559 0.10119414 0.68370247 0.17551567 0.65439429 0.44336754 0.75028433 0.64750608 0.45557230 0.68745461 0.64026247 0.79453070 0.67886977 0.72114251 0.29835527 0.68128329 0.38646909 0.54455549 0.68057169 0.87700379 0.14135556 0.66481854 0.57533887 0.43501241 0.78649399 0.66146499 0.56197345 0.69384970 0.48125201 position of ions in cartesian coordinates (Angst): 6.50698841 7.79352136 0.67923080 6.51157976 9.75839735 4.81556065 0.75897917 7.78735417 2.08563827 0.76096177 9.71194352 3.44292164 6.58292352 13.73064568 4.74045930 0.78879936 13.61325089 3.31538140 6.49323184 11.62431096 0.71967426 6.47911258 5.82034673 4.79111862 0.76055953 11.61323176 2.08191470 0.73028270 5.80125609 3.40147508 2.60783638 16.63806001 5.66098635 6.51115599 7.80319824 6.12287688 6.50854548 9.73572305 10.17555078 0.76128324 7.83044670 7.52505186 0.76883652 9.81875652 8.80983634 6.52920458 13.60824567 10.29277558 0.78327342 13.68097137 8.92604309 6.52223445 11.75921780 6.07766329 6.47917718 5.80100005 10.21408200 0.77162873 11.80181039 7.48682538 0.73287582 5.82951127 8.83264162 2.67567597 7.79406536 0.68076893 2.68141034 9.74281186 4.80689962 4.59190960 7.79840627 2.08511917 4.59972512 9.72538819 3.44417790 2.68768083 13.64875721 4.69630841 4.64681579 13.71102344 3.38875604 2.70625603 11.61844921 0.74059743 2.64537653 5.81188854 4.78969601 4.60936944 11.67465716 2.15436958 4.56265258 5.81085472 3.40319008 2.67244911 7.79331875 6.12140561 2.68877381 9.73828556 10.18134242 4.59111210 7.81240103 7.51386944 4.59800200 9.78979398 8.80103920 2.70104221 13.59865768 10.31800407 4.59922932 13.69382240 8.89772154 2.68981760 11.72848800 6.08445565 2.64847005 5.80153570 10.21572233 4.60597691 11.77038463 7.48671831 4.56325865 5.82021959 8.83052793 4.60046369 16.73150457 8.06398631 2.56336864 14.98391167 5.71365620 0.86526821 14.93474339 2.27024601 2.56289690 4.50785972 5.85832636 0.64523586 4.49099855 2.34047503 2.78253062 14.92987290 0.50607490 0.86693876 15.23673021 8.39865423 2.56285559 4.49666681 0.44507977 0.64859237 4.54738151 7.73889300 6.63348949 15.00723381 5.80385991 4.72690484 14.96465945 2.26305267 6.39286194 4.51933984 5.86302160 4.47990328 4.50258757 2.33963157 6.60618417 14.94481460 0.47588078 4.55065538 15.11378721 8.04277974 6.39480653 4.49636568 0.44360200 4.47810383 4.53303954 7.74269309 0.09769801 15.04578535 1.62072058 7.15299203 4.43653633 6.51535096 1.40381471 4.40159175 1.68873565 2.01379180 15.04199098 1.15767003 0.63414605 15.90867076 7.68248463 7.15310575 4.40606056 1.09584130 1.41077778 4.45262379 7.09034671 7.28686371 15.73968625 5.76387747 3.94273116 15.07006684 1.62925579 3.32163323 4.42360933 6.51169956 5.23837470 4.41170349 1.68781145 5.84784548 15.04391096 1.14145132 3.32173798 4.40816668 1.09666721 5.23928040 4.44514496 7.09184106 3.39756980 19.00185100 7.01719174 3.49109609 17.41061294 6.93869086 6.08856821 17.19319157 7.81520888 2.28632627 17.25431686 4.18826601 4.17298318 17.23629474 9.50431809 1.08322179 16.83732731 6.23509692 3.33354360 19.91890409 7.16846808 4.30645874 17.57257627 5.21545316 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2361 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2103752E+04 (-0.1160230E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -37863.85350127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21351681 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02145575 eigenvalues EBANDS = -529.19333155 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.75195159 eV energy without entropy = 2103.73049584 energy(sigma->0) = 2103.74479967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240102E+04 (-0.2150924E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -37863.85350127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21351681 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01764543 eigenvalues EBANDS = -2769.29104731 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.34957450 eV energy without entropy = -136.36721992 energy(sigma->0) = -136.35545631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3273112E+03 (-0.3225045E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -37863.85350127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21351681 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02570403 eigenvalues EBANDS = -3096.55884900 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.66072565 eV energy without entropy = -463.63502162 energy(sigma->0) = -463.65215764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1298010E+02 (-0.1292634E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -37863.85350127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21351681 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02645661 eigenvalues EBANDS = -3109.53819804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.64082726 eV energy without entropy = -476.61437065 energy(sigma->0) = -476.63200839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.5188765E+00 (-0.5185494E+00) number of electron 325.9999934 magnetization augmentation part 12.2479938 magnetization Broyden mixing: rms(total) = 0.42836E+01 rms(broyden)= 0.42802E+01 rms(prec ) = 0.44786E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -37863.85350127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21351681 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02647180 eigenvalues EBANDS = -3110.05705931 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.15970372 eV energy without entropy = -477.13323192 energy(sigma->0) = -477.15087979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2923830E+02 (-0.1478775E+02) number of electron 325.9999921 magnetization augmentation part 9.3696267 magnetization Broyden mixing: rms(total) = 0.27229E+01 rms(broyden)= 0.27203E+01 rms(prec ) = 0.27749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8923 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38270.91014999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.71279994 PAW double counting = 19884.38873522 -19215.56591581 entropy T*S EENTRO = 0.04073845 eigenvalues EBANDS = -2693.94594678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.92140580 eV energy without entropy = -447.96214425 energy(sigma->0) = -447.93498529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2695354E+01 (-0.2442815E+01) number of electron 325.9999934 magnetization augmentation part 8.8525903 magnetization Broyden mixing: rms(total) = 0.12728E+01 rms(broyden)= 0.12725E+01 rms(prec ) = 0.13051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 1.0990 1.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38311.98520421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.35867291 PAW double counting = 26777.16862480 -26108.14192835 entropy T*S EENTRO = -0.02663932 eigenvalues EBANDS = -2653.95791084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22605184 eV energy without entropy = -445.19941252 energy(sigma->0) = -445.21717207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.6100144E+00 (-0.1324037E+01) number of electron 325.9999956 magnetization augmentation part 9.4739300 magnetization Broyden mixing: rms(total) = 0.10009E+01 rms(broyden)= 0.99628E+00 rms(prec ) = 0.11147E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0322 1.5629 0.7669 0.7669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38317.97750544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.84959092 PAW double counting = 30618.63088014 -29948.95117230 entropy T*S EENTRO = -0.01625072 eigenvalues EBANDS = -2650.72994204 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83606626 eV energy without entropy = -445.81981554 energy(sigma->0) = -445.83064935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.1914862E+00 (-0.4828213E+00) number of electron 325.9999924 magnetization augmentation part 9.0965977 magnetization Broyden mixing: rms(total) = 0.64251E+00 rms(broyden)= 0.63529E+00 rms(prec ) = 0.69062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1000 2.2098 0.8970 0.8970 0.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38345.34376657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.69689153 PAW double counting = 32455.66334564 -31786.39649097 entropy T*S EENTRO = 0.00378885 eigenvalues EBANDS = -2625.62668171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64458006 eV energy without entropy = -445.64836891 energy(sigma->0) = -445.64584301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.2558044E+00 (-0.1264033E+00) number of electron 325.9999926 magnetization augmentation part 9.0407639 magnetization Broyden mixing: rms(total) = 0.52137E+00 rms(broyden)= 0.52113E+00 rms(prec ) = 0.58230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 2.3009 1.0362 1.0362 0.5913 0.5913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38374.63360041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31053878 PAW double counting = 34627.49955907 -33958.34230828 entropy T*S EENTRO = 0.00373483 eigenvalues EBANDS = -2598.58503283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38877567 eV energy without entropy = -445.39251051 energy(sigma->0) = -445.39002062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) : 0.6373987E+00 (-0.5723175E-01) number of electron 325.9999928 magnetization augmentation part 9.0801770 magnetization Broyden mixing: rms(total) = 0.31066E+00 rms(broyden)= 0.31063E+00 rms(prec ) = 0.35336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1127 2.4283 1.1625 1.1625 0.7241 0.7241 0.4742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38376.48241023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40835546 PAW double counting = 34602.05983814 -33932.65284571 entropy T*S EENTRO = -0.01178438 eigenvalues EBANDS = -2596.43086342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.75137697 eV energy without entropy = -444.73959260 energy(sigma->0) = -444.74744885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3596600E-01 (-0.1560657E+00) number of electron 325.9999941 magnetization augmentation part 9.2856905 magnetization Broyden mixing: rms(total) = 0.26347E+00 rms(broyden)= 0.25858E+00 rms(prec ) = 0.29306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0705 2.4926 1.4275 0.9407 0.9407 0.6308 0.6308 0.4306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38378.27950915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47111538 PAW double counting = 34586.99745263 -33917.44077230 entropy T*S EENTRO = -0.06096712 eigenvalues EBANDS = -2594.76106358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71541098 eV energy without entropy = -444.65444385 energy(sigma->0) = -444.69508860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.1745100E-01 (-0.2518914E-01) number of electron 325.9999934 magnetization augmentation part 9.2012688 magnetization Broyden mixing: rms(total) = 0.66843E-01 rms(broyden)= 0.64410E-01 rms(prec ) = 0.70214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 2.4890 1.4713 0.9150 0.9150 0.6601 0.6601 0.4694 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38379.42707169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65394669 PAW double counting = 34657.45077802 -33987.93203060 entropy T*S EENTRO = -0.03007055 eigenvalues EBANDS = -2593.77184502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69795998 eV energy without entropy = -444.66788943 energy(sigma->0) = -444.68793646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1498589E-02 (-0.1573692E-02) number of electron 325.9999934 magnetization augmentation part 9.1945975 magnetization Broyden mixing: rms(total) = 0.46822E-01 rms(broyden)= 0.46748E-01 rms(prec ) = 0.51583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 2.6029 2.4354 0.9949 0.9949 0.8220 0.8220 0.5662 0.5662 0.3899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38380.25360476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70976383 PAW double counting = 34672.37862892 -34002.87449014 entropy T*S EENTRO = -0.03301016 eigenvalues EBANDS = -2592.98507942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69945856 eV energy without entropy = -444.66644840 energy(sigma->0) = -444.68845518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2527351E-02 (-0.1480934E-02) number of electron 325.9999935 magnetization augmentation part 9.1912041 magnetization Broyden mixing: rms(total) = 0.18769E-01 rms(broyden)= 0.18679E-01 rms(prec ) = 0.22434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 2.7764 2.4240 1.0663 1.0663 0.7351 0.7351 0.7073 0.6192 0.6192 0.3818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38381.97845820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86423517 PAW double counting = 34665.95662583 -33996.44209423 entropy T*S EENTRO = -0.03702178 eigenvalues EBANDS = -2591.42360588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70198592 eV energy without entropy = -444.66496413 energy(sigma->0) = -444.68964532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) :-0.4329517E-02 (-0.5309486E-03) number of electron 325.9999934 magnetization augmentation part 9.1747269 magnetization Broyden mixing: rms(total) = 0.60448E-01 rms(broyden)= 0.60314E-01 rms(prec ) = 0.69452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 2.7833 2.4982 1.0687 1.0687 0.7286 0.7286 0.7272 0.7272 0.4817 0.4817 0.4036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.54672889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90190670 PAW double counting = 34673.80085655 -34004.29101649 entropy T*S EENTRO = -0.03035923 eigenvalues EBANDS = -2590.89930723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70631543 eV energy without entropy = -444.67595621 energy(sigma->0) = -444.69619569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1713541E-02 (-0.1156919E-03) number of electron 325.9999934 magnetization augmentation part 9.1823907 magnetization Broyden mixing: rms(total) = 0.40481E-01 rms(broyden)= 0.40461E-01 rms(prec ) = 0.46247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 2.6913 2.4220 1.1257 0.9806 0.9806 0.8870 0.8870 0.7800 0.7800 0.5716 0.5716 0.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.60057477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89294348 PAW double counting = 34656.33522182 -33986.82059809 entropy T*S EENTRO = -0.03339360 eigenvalues EBANDS = -2590.83653391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70460189 eV energy without entropy = -444.67120829 energy(sigma->0) = -444.69347069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.3442364E-03 (-0.2011218E-03) number of electron 325.9999935 magnetization augmentation part 9.1970722 magnetization Broyden mixing: rms(total) = 0.73231E-02 rms(broyden)= 0.64503E-02 rms(prec ) = 0.85729E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1110 2.8370 2.4329 1.1831 1.1831 1.0452 1.0275 1.0275 0.7775 0.7775 0.6511 0.5559 0.5559 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.68952169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88099440 PAW double counting = 34636.83324528 -33967.31105898 entropy T*S EENTRO = -0.03823575 eigenvalues EBANDS = -2590.73870256 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70494613 eV energy without entropy = -444.66671038 energy(sigma->0) = -444.69220088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2171022E-02 (-0.7483991E-04) number of electron 325.9999935 magnetization augmentation part 9.2025798 magnetization Broyden mixing: rms(total) = 0.11462E-01 rms(broyden)= 0.11287E-01 rms(prec ) = 0.13394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1956 3.4128 2.4275 1.8091 1.3968 1.1179 1.1179 0.8654 0.8654 0.7659 0.7659 0.6790 0.5633 0.5633 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.88744247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88891450 PAW double counting = 34629.86227176 -33960.34217888 entropy T*S EENTRO = -0.04022938 eigenvalues EBANDS = -2590.54678585 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70711715 eV energy without entropy = -444.66688777 energy(sigma->0) = -444.69370736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2533795E-02 (-0.4729194E-04) number of electron 325.9999935 magnetization augmentation part 9.2035753 magnetization Broyden mixing: rms(total) = 0.11938E-01 rms(broyden)= 0.11929E-01 rms(prec ) = 0.13819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 3.3851 2.4391 2.4391 1.1017 1.1017 1.1033 1.1033 0.7745 0.7745 0.8102 0.8102 0.7776 0.5615 0.5615 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38383.04366770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90114924 PAW double counting = 34629.73503049 -33960.21820766 entropy T*S EENTRO = -0.04021764 eigenvalues EBANDS = -2590.40207085 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70965094 eV energy without entropy = -444.66943331 energy(sigma->0) = -444.69624507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.6325716E-03 (-0.2377728E-04) number of electron 325.9999935 magnetization augmentation part 9.2002450 magnetization Broyden mixing: rms(total) = 0.28635E-02 rms(broyden)= 0.26813E-02 rms(prec ) = 0.31913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 3.4468 2.4125 2.4125 1.1680 1.1680 1.1225 1.1225 0.8854 0.7715 0.7715 0.7710 0.7710 0.3887 0.5602 0.5602 0.5811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.98692966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90425244 PAW double counting = 34633.18399890 -33963.66894562 entropy T*S EENTRO = -0.03849130 eigenvalues EBANDS = -2590.46250145 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71028352 eV energy without entropy = -444.67179222 energy(sigma->0) = -444.69745308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.4042007E-03 (-0.9061504E-05) number of electron 325.9999935 magnetization augmentation part 9.2010781 magnetization Broyden mixing: rms(total) = 0.42675E-02 rms(broyden)= 0.42639E-02 rms(prec ) = 0.50859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2430 3.4740 3.0561 2.3782 1.4599 1.2281 1.2281 0.9675 0.9675 0.7719 0.7719 0.8858 0.8858 0.7733 0.7733 0.3887 0.5607 0.5607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.92704633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90317136 PAW double counting = 34634.58127365 -33965.06509582 entropy T*S EENTRO = -0.03915936 eigenvalues EBANDS = -2590.52216439 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71068772 eV energy without entropy = -444.67152836 energy(sigma->0) = -444.69763460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.8044306E-03 (-0.8767656E-05) number of electron 325.9999935 magnetization augmentation part 9.2013851 magnetization Broyden mixing: rms(total) = 0.38373E-02 rms(broyden)= 0.38371E-02 rms(prec ) = 0.45207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 5.7169 2.8483 2.4560 1.7913 1.0468 1.0468 1.1611 1.1611 1.1362 0.7689 0.7689 0.8185 0.8185 0.7527 0.7527 0.3887 0.5609 0.5609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.73204095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89866019 PAW double counting = 34638.81512319 -33969.29813951 entropy T*S EENTRO = -0.03911528 eigenvalues EBANDS = -2590.71431296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71149215 eV energy without entropy = -444.67237687 energy(sigma->0) = -444.69845372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.2839778E-03 (-0.7573183E-05) number of electron 325.9999935 magnetization augmentation part 9.2002945 magnetization Broyden mixing: rms(total) = 0.13130E-02 rms(broyden)= 0.12877E-02 rms(prec ) = 0.15361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 6.1216 2.6466 2.6466 2.0430 1.0669 1.0669 1.0870 1.0870 0.9985 0.9985 0.7693 0.7693 0.8527 0.8527 0.3887 0.7466 0.7466 0.5608 0.5608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.69171014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90272861 PAW double counting = 34641.66173752 -33972.14625289 entropy T*S EENTRO = -0.03869840 eigenvalues EBANDS = -2590.75791400 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71177612 eV energy without entropy = -444.67307773 energy(sigma->0) = -444.69887666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1368 total energy-change (2. order) :-0.6288567E-04 (-0.2740773E-05) number of electron 325.9999935 magnetization augmentation part 9.1990593 magnetization Broyden mixing: rms(total) = 0.19413E-02 rms(broyden)= 0.19122E-02 rms(prec ) = 0.21405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 6.4909 2.6289 2.3279 2.3279 1.3414 1.2043 1.2043 0.9681 0.9681 0.8745 0.8745 0.7790 0.7790 0.8828 0.8828 0.3887 0.7417 0.7417 0.5608 0.5608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.64892234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90396984 PAW double counting = 34642.45090183 -33972.93576065 entropy T*S EENTRO = -0.03824423 eigenvalues EBANDS = -2590.80211663 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71183901 eV energy without entropy = -444.67359478 energy(sigma->0) = -444.69909093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2904737E-04 (-0.4645233E-06) number of electron 325.9999935 magnetization augmentation part 9.1990122 magnetization Broyden mixing: rms(total) = 0.16929E-02 rms(broyden)= 0.16922E-02 rms(prec ) = 0.18958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 7.0171 2.9842 2.4961 2.0246 2.0246 1.0425 1.0425 1.1567 1.1567 0.9306 0.9306 0.7701 0.7701 0.9111 0.9111 0.3887 0.8721 0.8237 0.7466 0.5608 0.5608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.61120951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90319486 PAW double counting = 34641.26575104 -33971.75014449 entropy T*S EENTRO = -0.03827904 eigenvalues EBANDS = -2590.83951409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71186806 eV energy without entropy = -444.67358902 energy(sigma->0) = -444.69910838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4230954E-04 (-0.1157015E-05) number of electron 325.9999935 magnetization augmentation part 9.1998769 magnetization Broyden mixing: rms(total) = 0.70798E-03 rms(broyden)= 0.68290E-03 rms(prec ) = 0.77289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 7.4337 3.1178 2.4950 2.4950 2.1485 1.0077 1.0077 1.1231 1.1231 1.0270 1.0270 0.7710 0.7710 1.0270 0.8485 0.8485 0.9025 0.3887 0.5608 0.5608 0.6902 0.6902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.51353915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89977610 PAW double counting = 34638.96050656 -33969.44357588 entropy T*S EENTRO = -0.03860163 eigenvalues EBANDS = -2590.93480954 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71191037 eV energy without entropy = -444.67330874 energy(sigma->0) = -444.69904316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1574864E-04 (-0.3412016E-06) number of electron 325.9999935 magnetization augmentation part 9.2000364 magnetization Broyden mixing: rms(total) = 0.99589E-03 rms(broyden)= 0.99396E-03 rms(prec ) = 0.11173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 7.6250 3.2674 2.5309 2.5309 1.8910 1.0210 1.0210 1.1777 1.1777 1.0038 1.0038 1.1063 0.3887 0.7679 0.7679 0.8584 0.8584 0.5608 0.5608 0.9140 0.7757 0.7757 0.7274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.48067474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89930937 PAW double counting = 34638.43184119 -33968.91494927 entropy T*S EENTRO = -0.03863884 eigenvalues EBANDS = -2590.96714700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71192612 eV energy without entropy = -444.67328728 energy(sigma->0) = -444.69904650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.6206683E-05 (-0.1008393E-06) number of electron 325.9999935 magnetization augmentation part 9.2000364 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23686.47645896 -Hartree energ DENC = -38382.46419367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89964994 PAW double counting = 34638.99536725 -33969.47880306 entropy T*S EENTRO = -0.03855710 eigenvalues EBANDS = -2590.98372885 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71193232 eV energy without entropy = -444.67337523 energy(sigma->0) = -444.69907996 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.7162 2 -89.7457 3 -89.7127 4 -89.7252 5 -89.8783 6 -89.8429 7 -89.5780 8 -90.0613 9 -89.5891 10 -90.0539 11 -90.6838 12 -89.6862 13 -89.7370 14 -89.7094 15 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-.191E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50699 7.79352 0.67923 0.000822 0.000714 0.001232 6.51158 9.75840 4.81556 0.006063 -0.011650 0.021569 0.75898 7.78735 2.08564 0.002830 -0.002108 0.005545 0.76096 9.71194 3.44292 -0.009679 0.005335 -0.021585 6.58292 13.73065 4.74046 0.031215 0.233920 0.201877 0.78880 13.61325 3.31538 -0.017149 0.080435 -0.084799 6.49323 11.62431 0.71967 -0.018383 0.015021 0.009220 6.47911 5.82035 4.79112 0.001425 0.000728 0.005442 0.76056 11.61323 2.08191 0.004447 0.003162 -0.004126 0.73028 5.80126 3.40148 -0.000619 -0.000821 -0.006638 2.60784 16.63806 5.66099 0.228916 1.207959 -0.816153 6.51116 7.80320 6.12288 0.003883 -0.007041 -0.004825 6.50855 9.73572 10.17555 0.002028 0.013589 0.024857 0.76128 7.83045 7.52505 0.001227 -0.001873 0.005135 0.76884 9.81876 8.80984 -0.004434 -0.020341 -0.022800 6.52920 13.60825 10.29278 -0.108696 0.043682 0.049096 0.78327 13.68097 8.92604 -0.008391 1.075701 -0.241498 6.52223 11.75922 6.07766 -0.006765 -0.011332 0.005403 6.47918 5.80100 10.21408 0.003123 0.002363 0.005714 0.77163 11.80181 7.48683 -0.019449 -0.171233 -0.080330 0.73288 5.82951 8.83264 0.002824 0.004416 -0.009112 2.67568 7.79407 0.68077 0.001754 -0.002678 -0.000202 2.68141 9.74281 4.80690 -0.009373 0.001592 0.001577 4.59191 7.79841 2.08512 0.001349 0.003400 0.006610 4.59973 9.72539 3.44418 0.007695 0.007450 -0.004764 2.68768 13.64876 4.69631 0.017825 0.591472 0.285984 4.64682 13.71102 3.38876 0.044089 -0.043331 -0.208104 2.70626 11.61845 0.74060 0.016217 0.031007 0.007532 2.64538 5.81189 4.78970 0.003790 0.003412 0.001392 4.60937 11.67466 2.15437 0.009672 -0.068666 -0.034757 4.56265 5.81085 3.40319 0.003508 0.002021 -0.003875 2.67245 7.79332 6.12141 0.002270 0.005965 -0.002510 2.68877 9.73829 10.18134 -0.004134 0.009261 0.027663 4.59111 7.81240 7.51387 0.004871 -0.000498 0.003292 4.59800 9.78979 8.80104 -0.003344 0.006172 -0.006161 2.70104 13.59866 10.31800 0.025042 0.074949 0.020895 4.59923 13.69382 8.89772 -0.005145 0.147583 0.030022 2.68982 11.72849 6.08446 0.007643 0.020493 0.050317 2.64847 5.80154 10.21572 0.002804 -0.000893 0.003957 4.60598 11.77038 7.48672 0.009873 0.017591 0.006202 4.56326 5.82022 8.83053 0.003156 0.001557 -0.003886 4.60046 16.73150 8.06399 -0.297663 0.115810 -0.190086 2.56337 14.98391 5.71366 0.837215 -0.098323 -0.774660 0.86527 14.93474 2.27025 -0.019132 -0.082883 0.076324 2.56290 4.50786 5.85833 0.002265 0.004317 -0.003478 0.64524 4.49100 2.34048 -0.000652 -0.003960 0.001204 2.78253 14.92987 0.50607 0.015561 -0.108766 -0.085758 0.86694 15.23673 8.39865 -0.042562 0.358784 -0.382956 2.56286 4.49667 0.44508 -0.001729 -0.008178 -0.001038 0.64859 4.54738 7.73889 -0.003466 -0.006654 -0.001019 6.63349 15.00723 5.80386 -0.065246 -0.188143 -0.144315 4.72690 14.96466 2.26305 -0.104856 -0.030680 0.236074 6.39286 4.51934 5.86302 0.000482 -0.003981 -0.004248 4.47990 4.50259 2.33963 0.000476 -0.001631 0.001841 6.60618 14.94481 0.47588 0.063229 -0.095965 -0.120393 4.55066 15.11379 8.04278 0.042325 -0.730246 0.202990 6.39481 4.49637 0.44360 -0.000646 -0.006718 -0.000267 4.47810 4.53304 7.74269 -0.000080 -0.007088 0.000205 0.09770 15.04579 1.62072 0.009842 -0.023788 0.017960 7.15299 4.43654 6.51535 0.002201 0.005700 -0.000979 1.40381 4.40159 1.68874 0.001842 0.004524 0.000564 2.01379 15.04199 1.15767 0.005194 -0.009422 -0.027513 0.63415 15.90867 7.68248 0.243101 -1.184743 0.798086 7.15311 4.40606 1.09584 0.002234 0.002535 -0.001554 1.41078 4.45262 7.09035 0.002800 0.003427 -0.000536 7.28686 15.73969 5.76388 -0.085907 -0.084041 -0.196729 3.94273 15.07007 1.62926 0.014321 -0.039607 0.036605 3.32163 4.42361 6.51170 0.004157 0.005688 -0.002372 5.23837 4.41170 1.68781 0.001309 0.004898 0.000488 5.84785 15.04391 1.14145 -0.025544 -0.004972 -0.004648 3.32174 4.40817 1.09667 0.000940 0.004915 0.000666 5.23928 4.44514 7.09184 0.002618 0.001672 -0.000195 3.39757 19.00185 7.01719 0.002767 -1.651497 -0.175894 3.49110 17.41061 6.93869 -0.164826 -0.597107 0.083124 6.08857 17.19319 7.81521 0.428262 0.222206 -0.120607 2.28633 17.25432 4.18827 -0.407204 -0.780094 0.294997 4.17298 17.23629 9.50432 -0.071440 0.098655 0.311009 1.08322 16.83733 6.23510 -0.892562 0.289387 0.400923 3.33354 19.91890 7.16847 -0.127857 2.287129 0.320752 4.30646 17.57258 5.21545 0.393430 -0.929647 0.231029 ----------------------------------------------------------------------------------- total drift: 0.056334 -0.005013 0.092733 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.7119323226 eV energy without entropy= -444.6733752255 energy(sigma->0) = -444.69907996 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.920 0.162 1.785 6 0.708 0.930 0.151 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.607 0.897 0.453 1.958 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.713 0.918 0.150 1.781 17 0.704 0.905 0.174 1.783 18 0.726 0.920 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.726 0.920 0.056 1.701 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.912 0.154 1.771 27 0.709 0.916 0.149 1.775 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.727 0.930 0.058 1.715 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.712 0.918 0.151 1.780 37 0.705 0.903 0.160 1.768 38 0.725 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.631 0.975 0.508 2.114 43 1.242 2.943 0.006 4.191 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.934 0.009 4.190 48 1.230 2.952 0.007 4.189 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.942 0.009 4.194 52 1.246 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.237 2.973 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.133 0.005 0.000 0.138 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.009 0.001 0.156 74 1.030 2.025 0.008 3.063 75 1.474 3.757 0.006 5.237 76 1.475 3.742 0.005 5.223 77 1.475 3.751 0.006 5.232 78 1.470 3.766 0.004 5.241 79 1.470 3.769 0.008 5.247 80 1.495 3.626 0.003 5.123 -------------------------------------------------- tot 61.82 110.31 4.99 177.11 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 820.824 User time (sec): 818.525 System time (sec): 2.300 Elapsed time (sec): 821.059 Maximum memory used (kb): 1574640. Average memory used (kb): N/A Minor page faults: 170390 Major page faults: 0 Voluntary context switches: 10199