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 08:41:48 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 0.850 0.308 0.062- 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 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36 5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.37 5 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 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 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.347 0.655 0.519- 76 1.59 80 1.67 43 1.70 74 1.71 78 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.40 37 2.41 17 0.105 0.543 0.820- 48 1.59 16 2.40 20 2.40 36 2.41 18 0.852 0.465 0.560- 2 2.36 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 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40 21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.062- 33 2.36 24 2.38 39 2.38 3 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.349 0.540 0.436- 43 1.63 38 2.37 6 2.37 27 2.38 27 0.606 0.544 0.314- 52 1.67 26 2.38 5 2.38 30 2.40 28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38 33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.601 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.40 17 2.41 37 0.601 0.542 0.818- 56 1.62 40 2.39 36 2.40 16 2.41 38 0.351 0.463 0.560- 23 2.36 26 2.37 20 2.38 40 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.592 0.663 0.741- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.317 0.589 0.532- 26 1.63 11 1.70 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.02 36 1.67 48 0.109 0.604 0.780- 63 0.98 17 1.59 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.541- 66 0.99 5 1.63 52 0.618 0.591 0.208- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.596 0.597 0.743- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.148- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.02 63 0.109 0.627 0.708- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.955 0.622 0.537- 51 0.99 67 0.516 0.596 0.150- 52 1.01 68 0.434 0.175 0.600- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.752 0.646- 79 1.02 74 0.455 0.688 0.635- 42 1.68 11 1.71 75 0.789 0.681 0.722- 42 1.59 76 0.275 0.683 0.397- 11 1.59 77 0.540 0.680 0.878- 42 1.60 78 0.141 0.663 0.587- 11 1.75 79 0.437 0.791 0.663- 73 1.02 80 0.543 0.658 0.453- 11 1.67 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) 0.849602320 0.308110470 0.062219620 0.850335670 0.385400510 0.444193780 0.099536070 0.307770870 0.192303590 0.099826320 0.383665360 0.317595840 0.860676480 0.543299330 0.440168400 0.102978400 0.537762390 0.304231180 0.846660060 0.459290130 0.066805110 0.846004740 0.230179910 0.442271770 0.099259430 0.458693630 0.191828190 0.095724320 0.229377120 0.313585330 0.347207670 0.655070850 0.519112790 0.850398940 0.308414130 0.565137200 0.849480750 0.384900210 0.938908960 0.099923520 0.309831120 0.694985670 0.100851720 0.388571270 0.813238710 0.853041300 0.537793460 0.950864850 0.104618750 0.543339440 0.820134740 0.851670160 0.464524030 0.559995740 0.845978100 0.229414040 0.942476020 0.101544520 0.466732710 0.690215320 0.096193400 0.230674690 0.814913090 0.349734460 0.308153750 0.062396080 0.350451000 0.384632060 0.443383230 0.599771870 0.308394040 0.192371200 0.600836840 0.384421800 0.317805870 0.348839270 0.540021550 0.436375950 0.606183160 0.543718770 0.314385170 0.354792440 0.459013080 0.069274630 0.345509030 0.229760620 0.442155420 0.602386780 0.462163740 0.201095570 0.595795510 0.229965570 0.313879430 0.349078500 0.307888520 0.564855100 0.351755960 0.385058560 0.939587760 0.599578660 0.308868880 0.693526580 0.600504910 0.387027650 0.811813960 0.354694470 0.537256900 0.953818480 0.601044640 0.541818650 0.818199720 0.351489750 0.463075980 0.560350930 0.346191560 0.229457780 0.942675500 0.601603650 0.465148980 0.690270990 0.596009110 0.230167200 0.814598180 0.591940540 0.662924200 0.740951890 0.316607220 0.588807370 0.531570610 0.113193770 0.589682350 0.208188600 0.334877170 0.178121380 0.540174510 0.084599850 0.177607950 0.215950010 0.363685050 0.589705230 0.046754300 0.109424880 0.603689600 0.779932600 0.334952590 0.177964280 0.041035280 0.085144800 0.180165110 0.713811360 0.875196810 0.590950780 0.541106520 0.618391380 0.591263070 0.207599090 0.834592840 0.178688100 0.540687950 0.585075890 0.178300010 0.215912650 0.862015210 0.590353750 0.043574340 0.595695530 0.597255300 0.742818390 0.834921440 0.177927650 0.040854240 0.584800840 0.179386980 0.714264160 0.013192460 0.594484840 0.148454110 0.933735390 0.175410380 0.600888270 0.183557570 0.174059740 0.155810760 0.263501780 0.594256480 0.107151430 0.109159780 0.627013080 0.707701020 0.933882750 0.174277140 0.100987430 0.184618690 0.176280920 0.654023250 0.954540040 0.621555430 0.537346650 0.515586880 0.595926640 0.150281880 0.433797220 0.174779780 0.600492710 0.684068670 0.174646030 0.155821300 0.763280100 0.594374150 0.105792330 0.433957530 0.174441180 0.101163950 0.684097830 0.175848480 0.654218030 0.441550520 0.751675200 0.646318350 0.455122750 0.687579730 0.634843730 0.789459540 0.680970640 0.722043720 0.275068430 0.682584700 0.396961920 0.539664240 0.680173340 0.877817920 0.141191630 0.662781950 0.587498100 0.436889860 0.791324140 0.662519680 0.543238970 0.658367510 0.452922620 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) 0.84960232 0.30811047 0.06221962 0.85033567 0.38540051 0.44419378 0.09953607 0.30777087 0.19230359 0.09982632 0.38366536 0.31759584 0.86067648 0.54329933 0.44016840 0.10297840 0.53776239 0.30423118 0.84666006 0.45929013 0.06680511 0.84600474 0.23017991 0.44227177 0.09925943 0.45869363 0.19182819 0.09572432 0.22937712 0.31358533 0.34720767 0.65507085 0.51911279 0.85039894 0.30841413 0.56513720 0.84948075 0.38490021 0.93890896 0.09992352 0.30983112 0.69498567 0.10085172 0.38857127 0.81323871 0.85304130 0.53779346 0.95086485 0.10461875 0.54333944 0.82013474 0.85167016 0.46452403 0.55999574 0.84597810 0.22941404 0.94247602 0.10154452 0.46673271 0.69021532 0.09619340 0.23067469 0.81491309 0.34973446 0.30815375 0.06239608 0.35045100 0.38463206 0.44338323 0.59977187 0.30839404 0.19237120 0.60083684 0.38442180 0.31780587 0.34883927 0.54002155 0.43637595 0.60618316 0.54371877 0.31438517 0.35479244 0.45901308 0.06927463 0.34550903 0.22976062 0.44215542 0.60238678 0.46216374 0.20109557 0.59579551 0.22996557 0.31387943 0.34907850 0.30788852 0.56485510 0.35175596 0.38505856 0.93958776 0.59957866 0.30886888 0.69352658 0.60050491 0.38702765 0.81181396 0.35469447 0.53725690 0.95381848 0.60104464 0.54181865 0.81819972 0.35148975 0.46307598 0.56035093 0.34619156 0.22945778 0.94267550 0.60160365 0.46514898 0.69027099 0.59600911 0.23016720 0.81459818 0.59194054 0.66292420 0.74095189 0.31660722 0.58880737 0.53157061 0.11319377 0.58968235 0.20818860 0.33487717 0.17812138 0.54017451 0.08459985 0.17760795 0.21595001 0.36368505 0.58970523 0.04675430 0.10942488 0.60368960 0.77993260 0.33495259 0.17796428 0.04103528 0.08514480 0.18016511 0.71381136 0.87519681 0.59095078 0.54110652 0.61839138 0.59126307 0.20759909 0.83459284 0.17868810 0.54068795 0.58507589 0.17830001 0.21591265 0.86201521 0.59035375 0.04357434 0.59569553 0.59725530 0.74281839 0.83492144 0.17792765 0.04085424 0.58480084 0.17938698 0.71426416 0.01319246 0.59448484 0.14845411 0.93373539 0.17541038 0.60088827 0.18355757 0.17405974 0.15581076 0.26350178 0.59425648 0.10715143 0.10915978 0.62701308 0.70770102 0.93388275 0.17427714 0.10098743 0.18461869 0.17628092 0.65402325 0.95454004 0.62155543 0.53734665 0.51558688 0.59592664 0.15028188 0.43379722 0.17477978 0.60049271 0.68406867 0.17464603 0.15582130 0.76328010 0.59437415 0.10579233 0.43395753 0.17444118 0.10116395 0.68409783 0.17584848 0.65421803 0.44155052 0.75167520 0.64631835 0.45512275 0.68757973 0.63484373 0.78945954 0.68097064 0.72204372 0.27506843 0.68258470 0.39696192 0.53966424 0.68017334 0.87781792 0.14119163 0.66278195 0.58749810 0.43688986 0.79132414 0.66251968 0.54323897 0.65836751 0.45292262 position of ions in cartesian coordinates (Angst): 6.51058754 7.80326739 0.67429020 6.51620727 9.76073040 4.81384348 0.76275486 7.79466661 2.08404400 0.76497907 9.71678564 3.44186869 6.59544993 13.75970749 4.77021939 0.78913378 13.61947784 3.29703240 6.48804071 11.63207369 0.72398435 6.48301892 5.82958244 4.79301416 0.76063494 11.61696661 2.07889197 0.73354504 5.80925082 3.39840575 2.66068710 16.59045536 5.62576027 6.51669212 7.81095794 6.12453877 6.50965594 9.74805970 10.17520052 0.76572393 7.84684491 7.53174040 0.77283682 9.84103370 8.81327934 6.53694079 13.62026473 10.30476960 0.80170394 13.76072333 8.88801341 6.52643360 11.76462849 6.06881943 6.48281478 5.81018586 10.21385767 0.77814581 11.82056596 7.48004288 0.73713964 5.84211333 8.83142503 2.68005014 7.80436350 0.67620254 2.68554106 9.74126848 4.80505934 4.59611182 7.81044914 2.08477671 4.60427279 9.73594339 3.44414484 2.67319021 13.67669378 4.72911963 4.64524217 13.77033031 3.40707383 2.71880995 11.62505707 0.75074718 2.64767025 5.81896341 4.79175325 4.61615013 11.70485131 2.17932498 4.56564057 5.82415402 3.40159299 2.67502345 7.79764624 6.12148158 2.69554110 9.75207010 10.18255685 4.59463123 7.82247503 7.51592786 4.60172918 9.80193967 8.79783896 2.71805919 13.60667570 10.33677886 4.60586518 13.72220749 8.86704310 2.69350110 11.72795488 6.07266872 2.65290054 5.81129363 10.21601949 4.61014893 11.78045610 7.48064619 4.56727741 5.82926054 8.82801227 4.53609955 16.78935087 8.02988828 2.42619279 14.91225321 5.76076891 0.86741518 14.93441313 2.25619399 2.56619724 4.51113769 5.85401161 0.64829711 4.49813446 2.34030641 2.78695491 14.93499260 0.50668851 0.83853380 15.28916355 8.45233237 2.56677519 4.50715895 0.44471000 0.65247312 4.56289761 7.73575930 6.70672067 14.96653764 5.86411204 4.73879498 14.97444676 2.24980531 6.39556839 4.52549056 5.85957589 4.48349505 4.51566171 2.33990153 6.60570876 14.95141714 0.47222645 4.56487442 15.12620718 8.05011603 6.39808649 4.50623125 0.44274802 4.48138732 4.54319053 7.74066641 0.10109514 15.05604195 1.60883579 7.15530767 4.44247837 6.51198241 1.40662001 4.40827179 1.68856172 2.01924049 15.05025846 1.16122791 0.83650231 15.87985867 7.66953996 7.15643690 4.41377770 1.09442704 1.41475148 4.46452584 7.08782001 7.31473578 15.74163713 5.82336536 3.95099382 15.09255727 1.62864381 3.32423148 4.42650766 6.50769563 5.24208663 4.42312028 1.68867594 5.84909173 15.05323860 1.14649899 3.32545995 4.41793221 1.09634003 5.24231008 4.45357377 7.08993089 3.38364579 19.03707645 7.00432000 3.48765115 17.41378176 6.87996656 6.04970740 17.24639862 7.82497553 2.10787689 17.28727663 4.30197954 4.13550104 17.22620604 9.51314103 1.08196558 16.78574822 6.36686966 3.34793069 20.04123343 7.17989803 4.16289455 16.67394723 4.90844019 -------------------------------------------------------------------------------------------------------- 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 2362 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 : 1704 total energy-change (2. order) : 0.2100995E+04 (-0.1161362E+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 = 24285.78014575 -Hartree energ DENC = -38455.42110508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55169822 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00971620 eigenvalues EBANDS = -540.01301928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.99478870 eV energy without entropy = 2100.98507250 energy(sigma->0) = 2100.99154997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2242623E+04 (-0.2152882E+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 = 24285.78014575 -Hartree energ DENC = -38455.42110508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55169822 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01824382 eigenvalues EBANDS = -2782.64468219 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.62834659 eV energy without entropy = -141.64659041 energy(sigma->0) = -141.63442786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3245377E+03 (-0.3211246E+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 = 24285.78014575 -Hartree energ DENC = -38455.42110508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55169822 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01501218 eigenvalues EBANDS = -3107.14910993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.16603033 eV energy without entropy = -466.15101815 energy(sigma->0) = -466.16102627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1277091E+02 (-0.1272070E+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 = 24285.78014575 -Hartree energ DENC = -38455.42110508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55169822 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01522283 eigenvalues EBANDS = -3119.91980996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.93694102 eV energy without entropy = -478.92171818 energy(sigma->0) = -478.93186674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4706721E+00 (-0.4704022E+00) number of electron 325.9999945 magnetization augmentation part 12.2188991 magnetization Broyden mixing: rms(total) = 0.42948E+01 rms(broyden)= 0.42915E+01 rms(prec ) = 0.44780E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38455.42110508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55169822 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01526773 eigenvalues EBANDS = -3120.39043713 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.40761308 eV energy without entropy = -479.39234536 energy(sigma->0) = -479.40252384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3227786E+02 (-0.1433239E+02) number of electron 325.9999966 magnetization augmentation part 9.4608714 magnetization Broyden mixing: rms(total) = 0.27182E+01 rms(broyden)= 0.27163E+01 rms(prec ) = 0.27769E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38860.85042413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.82940262 PAW double counting = 19957.76356812 -19288.83772966 entropy T*S EENTRO = 0.00742667 eigenvalues EBANDS = -2702.70401549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.12975192 eV energy without entropy = -447.13717859 energy(sigma->0) = -447.13222748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1360265E+01 (-0.6669337E+01) number of electron 325.9999970 magnetization augmentation part 9.1342514 magnetization Broyden mixing: rms(total) = 0.13601E+01 rms(broyden)= 0.13583E+01 rms(prec ) = 0.14270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 1.2174 0.7914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38914.27329438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.87648738 PAW double counting = 27029.57523508 -26360.70576242 entropy T*S EENTRO = -0.00950104 eigenvalues EBANDS = -2654.61520103 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.49001646 eV energy without entropy = -448.48051542 energy(sigma->0) = -448.48684945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.2171604E+01 (-0.7647107E+00) number of electron 325.9999969 magnetization augmentation part 9.0221470 magnetization Broyden mixing: rms(total) = 0.99076E+00 rms(broyden)= 0.98820E+00 rms(prec ) = 0.10693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 1.3214 1.2486 0.5003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38924.43005302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.55457167 PAW double counting = 31095.78920690 -30426.55068316 entropy T*S EENTRO = 0.01854450 eigenvalues EBANDS = -2645.36201887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.31841202 eV energy without entropy = -446.33695652 energy(sigma->0) = -446.32459352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.3479303E+00 (-0.2115693E+01) number of electron 325.9999968 magnetization augmentation part 9.4298793 magnetization Broyden mixing: rms(total) = 0.55176E+00 rms(broyden)= 0.54755E+00 rms(prec ) = 0.63548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 2.2421 0.9709 0.9709 0.4171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38939.57696917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.80457173 PAW double counting = 33156.67818074 -32487.22946103 entropy T*S EENTRO = -0.00824291 eigenvalues EBANDS = -2631.99644160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.66634228 eV energy without entropy = -446.65809937 energy(sigma->0) = -446.66359465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.9860120E+00 (-0.8928732E-01) number of electron 325.9999967 magnetization augmentation part 9.2239979 magnetization Broyden mixing: rms(total) = 0.25701E+00 rms(broyden)= 0.25429E+00 rms(prec ) = 0.28130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 2.3034 1.0664 1.0664 0.8742 0.3914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38970.12585851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90742240 PAW double counting = 35304.02629523 -34634.83561433 entropy T*S EENTRO = -0.04968096 eigenvalues EBANDS = -2603.26491410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68033031 eV energy without entropy = -445.63064935 energy(sigma->0) = -445.66376999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3078170E-01 (-0.1206134E+00) number of electron 325.9999969 magnetization augmentation part 9.3010438 magnetization Broyden mixing: rms(total) = 0.25230E+00 rms(broyden)= 0.25057E+00 rms(prec ) = 0.29592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 2.2511 1.5499 0.9550 0.9550 0.5195 0.3621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38973.98168141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.33512656 PAW double counting = 35361.13357100 -34691.90532466 entropy T*S EENTRO = -0.04775690 eigenvalues EBANDS = -2599.90706655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71111201 eV energy without entropy = -445.66335511 energy(sigma->0) = -445.69519305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.3123086E-02 (-0.1178661E+00) number of electron 325.9999968 magnetization augmentation part 9.1451496 magnetization Broyden mixing: rms(total) = 0.28743E+00 rms(broyden)= 0.28521E+00 rms(prec ) = 0.32362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1729 2.2868 2.2868 0.9346 0.9346 0.9293 0.4987 0.3394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38972.51090982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44553001 PAW double counting = 35261.85126601 -34592.57557242 entropy T*S EENTRO = -0.04607133 eigenvalues EBANDS = -2601.54049751 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71423510 eV energy without entropy = -445.66816377 energy(sigma->0) = -445.69887799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.3173037E-01 (-0.1496367E+00) number of electron 325.9999969 magnetization augmentation part 9.3324192 magnetization Broyden mixing: rms(total) = 0.34857E+00 rms(broyden)= 0.34618E+00 rms(prec ) = 0.40194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 2.4266 2.4266 0.9389 0.9389 0.8010 0.7224 0.4386 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38971.13212382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26546236 PAW double counting = 34987.85328305 -34318.45469757 entropy T*S EENTRO = -0.02807929 eigenvalues EBANDS = -2602.91183015 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74596547 eV energy without entropy = -445.71788618 energy(sigma->0) = -445.73660571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8229545E-01 (-0.3791184E-01) number of electron 325.9999968 magnetization augmentation part 9.2416287 magnetization Broyden mixing: rms(total) = 0.39318E-01 rms(broyden)= 0.34715E-01 rms(prec ) = 0.42208E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 2.5669 2.5669 1.0365 0.9807 0.9807 0.6799 0.6799 0.4323 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38970.03957998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34008657 PAW double counting = 34941.10342321 -34271.69839379 entropy T*S EENTRO = -0.06872215 eigenvalues EBANDS = -2603.96250383 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66367002 eV energy without entropy = -445.59494787 energy(sigma->0) = -445.64076263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1051116E-01 (-0.3395977E-02) number of electron 325.9999968 magnetization augmentation part 9.2219738 magnetization Broyden mixing: rms(total) = 0.73845E-01 rms(broyden)= 0.73076E-01 rms(prec ) = 0.83921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 2.6213 2.6213 1.2170 0.9061 0.9061 0.7121 0.7121 0.6064 0.4515 0.3099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38969.71823627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36544563 PAW double counting = 34907.92790315 -34238.50518336 entropy T*S EENTRO = -0.07084116 eigenvalues EBANDS = -2604.33528912 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67418118 eV energy without entropy = -445.60334002 energy(sigma->0) = -445.65056746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.8889406E-03 (-0.5677526E-03) number of electron 325.9999968 magnetization augmentation part 9.2330095 magnetization Broyden mixing: rms(total) = 0.30097E-01 rms(broyden)= 0.30066E-01 rms(prec ) = 0.34704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 2.8096 2.3664 1.5702 0.9915 0.9915 0.9202 0.6491 0.6491 0.5930 0.4302 0.3078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38969.79489415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39609356 PAW double counting = 34884.13095270 -34214.70349893 entropy T*S EENTRO = -0.07245733 eigenvalues EBANDS = -2604.29150804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67329224 eV energy without entropy = -445.60083491 energy(sigma->0) = -445.64913980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2052822E-02 (-0.1355881E-03) number of electron 325.9999968 magnetization augmentation part 9.2290857 magnetization Broyden mixing: rms(total) = 0.35443E-01 rms(broyden)= 0.35440E-01 rms(prec ) = 0.41138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 2.9236 2.2848 2.2848 0.9481 0.9481 0.7727 0.7727 0.8016 0.6602 0.6602 0.4399 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38969.90694961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43307054 PAW double counting = 34885.17558323 -34215.75077457 entropy T*S EENTRO = -0.07222162 eigenvalues EBANDS = -2604.21607299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67534506 eV energy without entropy = -445.60312344 energy(sigma->0) = -445.65127119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2671156E-02 (-0.6828678E-03) number of electron 325.9999968 magnetization augmentation part 9.2468272 magnetization Broyden mixing: rms(total) = 0.32343E-01 rms(broyden)= 0.31935E-01 rms(prec ) = 0.37493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 3.1732 2.3318 2.3318 1.0698 0.9070 0.9070 0.8479 0.8479 0.8331 0.6510 0.6510 0.4400 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38969.81618768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44070569 PAW double counting = 34875.44639051 -34206.02393635 entropy T*S EENTRO = -0.07382487 eigenvalues EBANDS = -2604.31318347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67801622 eV energy without entropy = -445.60419135 energy(sigma->0) = -445.65340793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1434761E-02 (-0.2200705E-03) number of electron 325.9999968 magnetization augmentation part 9.2384353 magnetization Broyden mixing: rms(total) = 0.35883E-02 rms(broyden)= 0.32089E-02 rms(prec ) = 0.48438E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2119 3.1724 2.5216 2.5216 1.2384 1.2384 0.9575 0.9575 0.7503 0.7503 0.7529 0.6784 0.6784 0.4407 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38969.29976765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43462236 PAW double counting = 34861.56083264 -34192.13773610 entropy T*S EENTRO = -0.07361645 eigenvalues EBANDS = -2604.82580574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67945098 eV energy without entropy = -445.60583453 energy(sigma->0) = -445.65491216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2236917E-02 (-0.8421423E-04) number of electron 325.9999968 magnetization augmentation part 9.2412898 magnetization Broyden mixing: rms(total) = 0.42893E-02 rms(broyden)= 0.42856E-02 rms(prec ) = 0.51697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 4.1296 2.4846 2.1477 2.1477 0.9570 0.9570 0.9951 0.9951 0.7814 0.7814 0.6864 0.6864 0.6723 0.4404 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.82258584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42222369 PAW double counting = 34863.56493442 -34194.14167341 entropy T*S EENTRO = -0.07320320 eigenvalues EBANDS = -2605.29340353 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68168790 eV energy without entropy = -445.60848470 energy(sigma->0) = -445.65728683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1072507E-02 (-0.2712873E-04) number of electron 325.9999968 magnetization augmentation part 9.2386050 magnetization Broyden mixing: rms(total) = 0.60894E-02 rms(broyden)= 0.60501E-02 rms(prec ) = 0.69227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 4.5354 2.4633 2.4633 2.3774 1.1161 1.1161 1.1013 1.1013 0.7825 0.7825 0.3086 0.6857 0.6857 0.7625 0.4405 0.6186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.70259614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42995258 PAW double counting = 34862.66756844 -34193.24466428 entropy T*S EENTRO = -0.07310234 eigenvalues EBANDS = -2605.42193862 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68276040 eV energy without entropy = -445.60965807 energy(sigma->0) = -445.65839296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.5531214E-03 (-0.1817105E-04) number of electron 325.9999968 magnetization augmentation part 9.2377911 magnetization Broyden mixing: rms(total) = 0.35789E-02 rms(broyden)= 0.35777E-02 rms(prec ) = 0.41930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 5.2621 3.0776 2.3292 2.1528 1.1109 1.1109 1.0199 1.0199 0.3086 0.8316 0.8316 0.4405 0.8118 0.8118 0.6903 0.6903 0.6181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.68341633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43487491 PAW double counting = 34873.14278878 -34203.72013535 entropy T*S EENTRO = -0.07308575 eigenvalues EBANDS = -2605.44635974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68331353 eV energy without entropy = -445.61022778 energy(sigma->0) = -445.65895161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.2537555E-03 (-0.1617615E-04) number of electron 325.9999968 magnetization augmentation part 9.2409316 magnetization Broyden mixing: rms(total) = 0.70686E-02 rms(broyden)= 0.70224E-02 rms(prec ) = 0.80777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 5.9119 2.9718 2.3470 2.1700 1.0709 1.0709 1.1886 1.1886 0.9880 0.9880 0.3086 0.7875 0.7875 0.4405 0.7000 0.7000 0.7854 0.6335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.58982746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42944835 PAW double counting = 34874.46213844 -34205.03910279 entropy T*S EENTRO = -0.07330676 eigenvalues EBANDS = -2605.53493702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68356728 eV energy without entropy = -445.61026052 energy(sigma->0) = -445.65913170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1158971E-03 (-0.9248722E-05) number of electron 325.9999968 magnetization augmentation part 9.2393333 magnetization Broyden mixing: rms(total) = 0.90607E-03 rms(broyden)= 0.83080E-03 rms(prec ) = 0.92975E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 6.3442 3.1470 2.3874 1.8965 1.8965 0.9966 0.9966 0.9444 0.9444 1.0203 1.0203 0.7960 0.7960 0.3086 0.4405 0.7025 0.7025 0.7628 0.6474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.53799720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42991462 PAW double counting = 34873.19449896 -34203.77194937 entropy T*S EENTRO = -0.07332747 eigenvalues EBANDS = -2605.58684267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68368318 eV energy without entropy = -445.61035570 energy(sigma->0) = -445.65924069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.9657112E-04 (-0.1256529E-05) number of electron 325.9999968 magnetization augmentation part 9.2396211 magnetization Broyden mixing: rms(total) = 0.15315E-02 rms(broyden)= 0.15314E-02 rms(prec ) = 0.17550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 6.7219 3.1274 2.2872 2.2872 1.8262 1.0810 1.0810 1.1506 1.1506 1.0215 1.0215 0.3086 0.7896 0.7896 0.4405 0.7079 0.7079 0.7754 0.7754 0.6430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.52649675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42954663 PAW double counting = 34874.35975447 -34204.93726173 entropy T*S EENTRO = -0.07335473 eigenvalues EBANDS = -2605.59798760 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68377975 eV energy without entropy = -445.61042502 energy(sigma->0) = -445.65932817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6830041E-04 (-0.1017776E-05) number of electron 325.9999968 magnetization augmentation part 9.2392369 magnetization Broyden mixing: rms(total) = 0.39459E-03 rms(broyden)= 0.37273E-03 rms(prec ) = 0.43497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 7.3190 3.2322 2.4173 2.4173 1.8396 1.3885 1.3885 1.0377 1.0377 0.9820 0.9820 0.3086 0.4405 0.7987 0.7987 0.8299 0.8299 0.8004 0.7042 0.7042 0.6415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.49533237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42909370 PAW double counting = 34873.64983106 -34204.22689282 entropy T*S EENTRO = -0.07329767 eigenvalues EBANDS = -2605.62926990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68384805 eV energy without entropy = -445.61055038 energy(sigma->0) = -445.65941549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3230506E-04 (-0.3004549E-06) number of electron 325.9999968 magnetization augmentation part 9.2392858 magnetization Broyden mixing: rms(total) = 0.25799E-03 rms(broyden)= 0.25788E-03 rms(prec ) = 0.28818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 7.5017 3.2262 2.7944 2.4798 1.7412 1.2972 1.2972 1.0733 1.0733 1.0302 1.0302 0.3086 0.9809 0.9809 0.7960 0.7960 0.4405 0.7076 0.7076 0.7873 0.7873 0.6450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.49918996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43007711 PAW double counting = 34873.75840881 -34204.33583012 entropy T*S EENTRO = -0.07328434 eigenvalues EBANDS = -2605.62608180 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68388035 eV energy without entropy = -445.61059601 energy(sigma->0) = -445.65945224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2280958E-04 (-0.1239851E-06) number of electron 325.9999968 magnetization augmentation part 9.2392150 magnetization Broyden mixing: rms(total) = 0.18971E-03 rms(broyden)= 0.18928E-03 rms(prec ) = 0.21449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 7.6218 3.4377 2.7790 2.4997 1.7212 1.7212 1.3061 1.3061 1.1249 1.1249 0.3086 0.9783 0.9783 0.4405 0.7978 0.7978 0.8833 0.8833 0.7081 0.7081 0.7960 0.7960 0.6428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.48651639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42980195 PAW double counting = 34873.10212598 -34203.67958615 entropy T*S EENTRO = -0.07328804 eigenvalues EBANDS = -2605.63846046 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68390316 eV energy without entropy = -445.61061513 energy(sigma->0) = -445.65947382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1273572E-04 (-0.1590310E-06) number of electron 325.9999968 magnetization augmentation part 9.2391954 magnetization Broyden mixing: rms(total) = 0.42703E-03 rms(broyden)= 0.42641E-03 rms(prec ) = 0.48119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 7.6214 3.8598 2.6867 2.6867 1.7822 1.7822 1.3263 1.3263 1.0969 1.0969 0.3086 1.0113 1.0113 1.0513 0.4405 0.8003 0.8003 0.8643 0.8643 0.7060 0.7060 0.8183 0.8183 0.6444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.47123549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42937454 PAW double counting = 34872.86804916 -34203.44540641 entropy T*S EENTRO = -0.07328699 eigenvalues EBANDS = -2605.65343065 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68391590 eV energy without entropy = -445.61062891 energy(sigma->0) = -445.65948690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.7158920E-05 (-0.8181521E-07) number of electron 325.9999968 magnetization augmentation part 9.2391954 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24285.78014575 -Hartree energ DENC = -38968.46838406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42946854 PAW double counting = 34872.86446149 -34203.44174597 entropy T*S EENTRO = -0.07329653 eigenvalues EBANDS = -2605.65644649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68392306 eV energy without entropy = -445.61062653 energy(sigma->0) = -445.65949088 -------------------------------------------------------------------------------------------------------- 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 -89.9140 2 -89.9172 3 -89.9081 4 -89.9025 5 -90.0257 6 -90.0239 7 -89.7924 8 -90.2611 9 -89.7773 10 -90.2531 11 -89.7451 12 -89.8825 13 -89.9253 14 -89.9170 15 -90.0115 16 -90.2262 17 -90.2072 18 -89.8957 19 -90.2437 20 -89.9561 21 -90.2599 22 -89.9144 23 -89.9164 24 -89.9147 25 -89.8872 26 -89.9957 27 -90.1554 28 -89.7948 29 -90.2607 30 -89.8265 31 -90.2585 32 -89.8798 33 -89.9337 34 -89.8945 35 -89.9660 36 -90.2122 37 -90.3336 38 -89.8958 39 -90.2445 40 -89.9622 41 -90.2560 42 -90.0992 43 -76.2806 44 -76.8362 45 -77.0313 46 -77.0324 47 -76.8097 48 -76.4067 49 -77.0352 50 -77.0412 51 -76.3735 52 -76.8684 53 -77.0278 54 -77.0347 55 -76.8197 56 -76.6042 57 -77.0362 58 -77.0290 59 -40.0238 60 -40.3457 61 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-.790E+01 -.314E-02 -.255E-02 -.803E-03 0.149E+02 -.814E+03 -.317E+02 -.165E+02 0.855E+03 0.388E+02 0.172E+01 -.431E+02 -.735E+01 -.244E-03 0.304E-02 0.353E-03 -.255E+03 -.679E+03 0.243E+03 0.288E+03 0.686E+03 -.260E+03 -.319E+02 -.748E+01 0.161E+02 0.983E-03 -.369E-02 -.457E-02 ----------------------------------------------------------------------------------------------- -.831E+02 0.770E+02 0.360E+02 -.114E-12 -.364E-11 -.568E-13 0.831E+02 -.769E+02 -.359E+02 -.186E-02 -.417E-01 -.165E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51059 7.80327 0.67429 0.002206 0.003957 0.013302 6.51621 9.76073 4.81384 -0.002339 0.003208 0.002831 0.76275 7.79467 2.08404 0.002907 -0.001744 -0.004395 0.76498 9.71679 3.44187 -0.000820 0.010204 -0.001202 6.59545 13.75971 4.77022 0.024849 -0.074145 -0.129935 0.78913 13.61948 3.29703 0.000192 -0.022030 0.064867 6.48804 11.63207 0.72398 0.011478 0.014341 0.001038 6.48302 5.82958 4.79301 0.001630 -0.003371 -0.004463 0.76063 11.61697 2.07889 0.004581 0.008762 0.002459 0.73355 5.80925 3.39841 -0.000617 -0.005240 0.000605 2.66069 16.59046 5.62576 -0.571297 0.631294 0.409135 6.51669 7.81096 6.12454 -0.001045 -0.002880 0.005233 6.50966 9.74806 10.17520 -0.015174 0.002430 0.006188 0.76572 7.84684 7.53174 0.001290 0.004659 -0.016940 0.77284 9.84103 8.81328 0.003477 -0.002709 0.005112 6.53694 13.62026 10.30477 -0.015468 -0.020164 -0.017907 0.80170 13.76072 8.88801 -0.016634 -0.483467 0.179110 6.52643 11.76463 6.06882 -0.013982 -0.001846 -0.007531 6.48281 5.81019 10.21386 0.005101 -0.001116 -0.002564 0.77815 11.82057 7.48004 -0.002948 0.018227 -0.009818 0.73714 5.84211 8.83143 -0.000700 -0.003074 0.003041 2.68005 7.80436 0.67620 0.001477 0.003149 0.012028 2.68554 9.74127 4.80506 -0.000564 0.009625 -0.013057 4.59611 7.81045 2.08478 -0.000385 0.004101 -0.013122 4.60427 9.73594 3.44414 0.003586 0.006056 0.010096 2.67319 13.67669 4.72912 -0.017514 -0.138408 -0.203593 4.64524 13.77033 3.40707 0.056716 -0.177355 -0.004121 2.71881 11.62506 0.75075 -0.007052 0.014542 0.009898 2.64767 5.81896 4.79175 0.001151 0.000343 -0.002540 4.61615 11.70485 2.17932 -0.008124 -0.015951 0.009745 4.56564 5.82415 3.40159 0.005675 -0.006407 0.003223 2.67502 7.79765 6.12148 0.001959 0.001979 0.009482 2.69554 9.75207 10.18256 -0.000298 -0.000141 0.002557 4.59463 7.82248 7.51593 0.001930 -0.001277 -0.006078 4.60173 9.80194 8.79784 -0.003870 0.014921 0.008461 2.71806 13.60668 10.33678 -0.012763 -0.013569 -0.024423 4.60587 13.72221 8.86704 0.030964 -0.025933 0.038581 2.69350 11.72795 6.07267 0.027948 -0.003975 -0.000118 2.65290 5.81129 10.21602 0.009310 -0.007065 -0.005248 4.61015 11.78046 7.48065 0.004709 -0.002427 0.015308 4.56728 5.82926 8.82801 0.002321 -0.004791 0.002147 4.53610 16.78935 8.02989 0.217061 -0.123115 0.231941 2.42619 14.91225 5.76077 0.507570 0.387438 -0.213727 0.86742 14.93441 2.25619 0.009437 -0.006642 -0.006865 2.56620 4.51114 5.85401 0.000348 -0.003229 0.001341 0.64830 4.49813 2.34031 0.000678 -0.002471 -0.003064 2.78695 14.93499 0.50669 0.012542 0.003061 0.001648 0.83853 15.28916 8.45233 -0.003476 0.141358 0.494802 2.56678 4.50716 0.44471 -0.000617 -0.002649 0.002572 0.65247 4.56290 7.73576 -0.000672 0.004160 -0.005540 6.70672 14.96654 5.86411 -0.025898 0.046797 0.100448 4.73879 14.97445 2.24981 -0.041605 0.092291 0.084668 6.39557 4.52549 5.85958 0.001987 -0.002064 -0.000633 4.48350 4.51566 2.33990 0.002252 -0.000280 -0.001297 6.60571 14.95142 0.47223 -0.006940 0.000687 -0.001291 4.56487 15.12621 8.05012 -0.018570 0.021980 -0.030857 6.39809 4.50623 0.44275 0.000989 0.000664 0.001828 4.48139 4.54319 7.74067 0.000068 -0.002137 -0.004675 0.10110 15.05604 1.60884 0.001109 0.002365 0.010979 7.15531 4.44248 6.51198 0.001782 0.000449 -0.000255 1.40662 4.40827 1.68856 0.002996 -0.001988 0.000074 2.01924 15.05026 1.16123 -0.007984 0.001548 0.004797 0.83650 15.87986 7.66954 0.093159 0.343577 -0.658203 7.15644 4.41378 1.09443 0.002850 -0.003103 -0.001311 1.41475 4.46453 7.08782 0.002205 -0.002009 0.001640 7.31474 15.74164 5.82337 0.019537 0.048341 -0.065187 3.95099 15.09256 1.62864 -0.018284 0.000059 -0.006015 3.32423 4.42651 6.50770 0.004450 -0.000664 -0.001268 5.24209 4.42312 1.68868 0.001438 -0.001387 -0.001305 5.84909 15.05324 1.14650 0.013841 0.008480 -0.012791 3.32546 4.41793 1.09634 0.000174 0.000217 -0.000166 5.24231 4.45357 7.08993 0.002458 -0.004141 0.000281 3.38365 19.03708 7.00432 -0.042491 1.279865 0.197123 3.48765 17.41378 6.87997 -0.356512 0.392650 0.898679 6.04971 17.24640 7.82498 -0.001319 0.022795 -0.053280 2.10788 17.28728 4.30198 -1.116166 0.190414 -0.728126 4.13550 17.22621 9.51314 -0.057130 0.025444 0.050177 1.08197 16.78575 6.36687 -0.096860 -0.044347 0.155081 3.34793 20.04123 7.17990 0.034108 -1.355443 -0.228723 4.16289 16.67395 4.90844 1.347622 -1.191683 -0.560888 ----------------------------------------------------------------------------------- total drift: 0.026768 -0.008055 0.094891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6839230589 eV energy without entropy= -445.6106265316 energy(sigma->0) = -445.65949088 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.704 0.920 0.174 1.798 6 0.712 0.923 0.152 1.787 7 0.727 0.938 0.059 1.723 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.707 0.915 0.149 1.771 11 0.604 0.928 0.494 2.026 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.702 15 0.723 0.916 0.059 1.699 16 0.719 0.902 0.153 1.773 17 0.708 0.911 0.195 1.815 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.912 0.054 1.693 21 0.706 0.914 0.149 1.770 22 0.725 0.924 0.057 1.706 23 0.723 0.932 0.062 1.717 24 0.725 0.924 0.057 1.705 25 0.723 0.933 0.063 1.719 26 0.708 0.928 0.178 1.813 27 0.712 0.901 0.152 1.765 28 0.726 0.938 0.059 1.723 29 0.706 0.915 0.148 1.770 30 0.729 0.922 0.057 1.708 31 0.707 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.904 0.154 1.777 37 0.707 0.900 0.175 1.783 38 0.727 0.923 0.056 1.706 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.631 0.957 0.486 2.074 43 1.247 2.946 0.006 4.199 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.237 2.980 0.008 4.225 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.242 2.951 0.009 4.203 52 1.246 2.943 0.009 4.198 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.237 2.967 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.139 0.006 0.000 0.145 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.148 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.122 0.006 0.000 0.128 74 1.014 2.078 0.007 3.099 75 1.474 3.750 0.006 5.230 76 1.473 3.764 0.006 5.243 77 1.474 3.748 0.006 5.229 78 1.471 3.745 0.003 5.220 79 1.472 3.723 0.006 5.201 80 1.479 3.732 0.005 5.216 -------------------------------------------------- tot 61.81 110.41 5.09 177.31 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): 820.265 User time (sec): 818.418 System time (sec): 1.848 Elapsed time (sec): 820.307 Maximum memory used (kb): 1584048. Average memory used (kb): N/A Minor page faults: 170528 Major page faults: 0 Voluntary context switches: 8542