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 15:50:34 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 0.193- 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 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.307- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.339 0.661 0.520- 76 1.59 43 1.64 78 1.67 74 1.72 80 1.95 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 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37 17 0.101 0.542 0.824- 48 1.64 16 2.36 36 2.36 20 2.40 18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 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- 25 2.35 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.542 0.435- 43 1.63 27 2.35 6 2.37 38 2.40 27 0.606 0.540 0.310- 52 1.68 26 2.35 5 2.37 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.34 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 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.36 37 0.599 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.38 38 0.351 0.464 0.562- 40 2.38 23 2.38 20 2.38 26 2.40 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 35 2.37 37 2.38 38 2.38 18 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.71 43 0.362 0.597 0.514- 26 1.63 11 1.64 44 0.112 0.590 0.210- 59 1.01 6 1.68 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 0.364 0.589 0.046- 62 1.01 36 1.68 48 0.127 0.603 0.776- 63 0.98 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.862 0.592 0.534- 66 0.98 5 1.66 52 0.614 0.591 0.212- 67 1.01 27 1.68 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 0.597 0.596 0.745- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.012 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 0.106- 47 1.01 63 0.073 0.624 0.711- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.621 0.525- 51 0.98 67 0.514 0.594 0.152- 52 1.01 68 0.434 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 0.175 0.654- 58 1.01 73 0.438 0.751 0.653- 79 0.98 74 0.450 0.686 0.644- 42 1.71 11 1.72 75 0.794 0.679 0.720- 42 1.59 76 0.292 0.678 0.382- 11 1.59 77 0.548 0.680 0.878- 42 1.59 78 0.135 0.667 0.573- 11 1.67 79 0.434 0.790 0.661- 73 0.98 80 0.568 0.691 0.490- 11 1.95 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) 0.849075070 0.307638320 0.062758210 0.849634800 0.385216430 0.444481340 0.099003440 0.307363820 0.192671650 0.098964840 0.383477090 0.317567050 0.857383400 0.541683750 0.437492500 0.103991010 0.537827580 0.307067670 0.848212760 0.458841970 0.066075950 0.845441620 0.229718960 0.442124600 0.099583660 0.458642320 0.192512650 0.095250530 0.228976730 0.313836790 0.338543470 0.660819990 0.519630380 0.849533110 0.307964930 0.564883580 0.849429220 0.384297030 0.939211240 0.099297700 0.308931980 0.694276280 0.100030110 0.387320250 0.813027150 0.850801690 0.537112490 0.949695070 0.100735370 0.542083600 0.823691320 0.850895310 0.464193100 0.560942720 0.845460070 0.228982040 0.942585620 0.100137160 0.466028010 0.691818580 0.095596720 0.230044960 0.814942540 0.349104110 0.307627370 0.062835360 0.349609060 0.385174980 0.443657980 0.599145950 0.307777270 0.192668310 0.600186310 0.383708210 0.318122470 0.355020370 0.542072280 0.434506920 0.606484560 0.539831840 0.310314420 0.352441720 0.458828310 0.067821430 0.345247180 0.229483610 0.441943100 0.601774520 0.459917850 0.196608090 0.595399730 0.229356220 0.313924910 0.348844390 0.307810130 0.564676490 0.350401210 0.384465150 0.939828140 0.599126260 0.308369640 0.693577270 0.599863720 0.386424520 0.812229240 0.350031630 0.536810890 0.951666790 0.599057970 0.539911740 0.823329790 0.350643890 0.464496470 0.561694640 0.345567940 0.228969820 0.942710060 0.601075180 0.464628950 0.691785710 0.595454050 0.229690470 0.814743150 0.598575020 0.660043140 0.744027610 0.362376500 0.596574550 0.514204410 0.112197590 0.589589320 0.210087280 0.334475970 0.178029560 0.540648040 0.084146140 0.177226880 0.215975190 0.364090170 0.589080430 0.046475060 0.126758940 0.603126410 0.776296770 0.334324210 0.177396830 0.041043130 0.084495760 0.179361800 0.714133090 0.862322060 0.592466720 0.534009430 0.614449730 0.591071250 0.212148480 0.834236220 0.178343570 0.541021700 0.584553450 0.177656740 0.215915610 0.861740360 0.589755180 0.043772580 0.597100770 0.595639150 0.744925930 0.834434300 0.177412930 0.040911890 0.584342810 0.178806540 0.714498960 0.012459470 0.593725480 0.149918190 0.933425250 0.175149590 0.601252720 0.183149530 0.173751130 0.155825540 0.263368130 0.593758350 0.105818170 0.073004140 0.623961290 0.710534100 0.933392070 0.173891030 0.101106290 0.184005730 0.175700240 0.654306110 0.946453760 0.621495740 0.525381490 0.514230210 0.594421620 0.151739440 0.433545600 0.174687150 0.600896020 0.683500660 0.174117650 0.155731010 0.762933940 0.594108510 0.104710910 0.433337300 0.173980860 0.101214230 0.683680770 0.175411410 0.654432690 0.438349020 0.751005560 0.653441000 0.449929550 0.686284080 0.643840420 0.793574700 0.678887330 0.719939410 0.292083390 0.677520730 0.381640170 0.548116280 0.680230140 0.878286460 0.134907230 0.667333880 0.573123790 0.434332660 0.789509170 0.661436030 0.568162580 0.691401300 0.489644770 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) 0.84907507 0.30763832 0.06275821 0.84963480 0.38521643 0.44448134 0.09900344 0.30736382 0.19267165 0.09896484 0.38347709 0.31756705 0.85738340 0.54168375 0.43749250 0.10399101 0.53782758 0.30706767 0.84821276 0.45884197 0.06607595 0.84544162 0.22971896 0.44212460 0.09958366 0.45864232 0.19251265 0.09525053 0.22897673 0.31383679 0.33854347 0.66081999 0.51963038 0.84953311 0.30796493 0.56488358 0.84942922 0.38429703 0.93921124 0.09929770 0.30893198 0.69427628 0.10003011 0.38732025 0.81302715 0.85080169 0.53711249 0.94969507 0.10073537 0.54208360 0.82369132 0.85089531 0.46419310 0.56094272 0.84546007 0.22898204 0.94258562 0.10013716 0.46602801 0.69181858 0.09559672 0.23004496 0.81494254 0.34910411 0.30762737 0.06283536 0.34960906 0.38517498 0.44365798 0.59914595 0.30777727 0.19266831 0.60018631 0.38370821 0.31812247 0.35502037 0.54207228 0.43450692 0.60648456 0.53983184 0.31031442 0.35244172 0.45882831 0.06782143 0.34524718 0.22948361 0.44194310 0.60177452 0.45991785 0.19660809 0.59539973 0.22935622 0.31392491 0.34884439 0.30781013 0.56467649 0.35040121 0.38446515 0.93982814 0.59912626 0.30836964 0.69357727 0.59986372 0.38642452 0.81222924 0.35003163 0.53681089 0.95166679 0.59905797 0.53991174 0.82332979 0.35064389 0.46449647 0.56169464 0.34556794 0.22896982 0.94271006 0.60107518 0.46462895 0.69178571 0.59545405 0.22969047 0.81474315 0.59857502 0.66004314 0.74402761 0.36237650 0.59657455 0.51420441 0.11219759 0.58958932 0.21008728 0.33447597 0.17802956 0.54064804 0.08414614 0.17722688 0.21597519 0.36409017 0.58908043 0.04647506 0.12675894 0.60312641 0.77629677 0.33432421 0.17739683 0.04104313 0.08449576 0.17936180 0.71413309 0.86232206 0.59246672 0.53400943 0.61444973 0.59107125 0.21214848 0.83423622 0.17834357 0.54102170 0.58455345 0.17765674 0.21591561 0.86174036 0.58975518 0.04377258 0.59710077 0.59563915 0.74492593 0.83443430 0.17741293 0.04091189 0.58434281 0.17880654 0.71449896 0.01245947 0.59372548 0.14991819 0.93342525 0.17514959 0.60125272 0.18314953 0.17375113 0.15582554 0.26336813 0.59375835 0.10581817 0.07300414 0.62396129 0.71053410 0.93339207 0.17389103 0.10110629 0.18400573 0.17570024 0.65430611 0.94645376 0.62149574 0.52538149 0.51423021 0.59442162 0.15173944 0.43354560 0.17468715 0.60089602 0.68350066 0.17411765 0.15573101 0.76293394 0.59410851 0.10471091 0.43333730 0.17398086 0.10121423 0.68368077 0.17541141 0.65443269 0.43834902 0.75100556 0.65344100 0.44992955 0.68628408 0.64384042 0.79357470 0.67888733 0.71993941 0.29208339 0.67752073 0.38164017 0.54811628 0.68023014 0.87828646 0.13490723 0.66733388 0.57312379 0.43433266 0.78950917 0.66143603 0.56816258 0.69140130 0.48964477 position of ions in cartesian coordinates (Angst): 6.50654717 7.79130962 0.68012704 6.51083644 9.75606835 4.81695985 0.75867326 7.78435758 2.08803277 0.75837747 9.71201748 3.44155669 6.57021473 13.71879099 4.74121997 0.79689351 13.62112886 3.32777218 6.49993920 11.62072350 0.71608225 6.47870368 5.81790832 4.79141924 0.76311954 11.61566712 2.08630964 0.72991434 5.79911046 3.40113089 2.59429246 16.73605923 5.63136953 6.51005718 7.79958141 6.12179023 6.50926106 9.73278344 10.17847640 0.76092820 7.82407311 7.52405256 0.76654074 9.80935012 8.81098661 6.51977843 13.60301834 10.29209239 0.77194521 13.72891767 8.92655699 6.52049585 11.75624729 6.07908210 6.47884506 5.79924494 10.21504544 0.76736107 11.80271859 7.49741782 0.73256723 5.82616467 8.83174419 2.67521971 7.79103230 0.68096313 2.67908919 9.75501858 4.80803688 4.59131533 7.79482870 2.08799657 4.59928771 9.71787087 3.44757592 2.72055660 13.72863098 4.70886446 4.64755183 13.67188915 3.36295805 2.70079614 11.62037754 0.73499847 2.64566367 5.81194780 4.78945228 4.61145832 11.64797145 2.13069299 4.56260767 5.80872150 3.40208587 2.67322945 7.79566091 6.11954594 2.68515951 9.73704128 10.18516191 4.59116444 7.80983118 7.51647721 4.59681567 9.78666468 8.80233945 2.68232738 13.59537996 10.31346044 4.59064113 13.67391271 8.92263900 2.68701919 11.76393050 6.08723085 2.64812168 5.79893546 10.21639402 4.60609921 11.76728571 7.49706160 4.56302393 5.81718678 8.82958335 4.58694024 16.71638457 8.06322066 2.77692736 15.10896637 5.57256688 0.85978135 14.93205704 2.27677048 2.56312281 4.50881224 5.85914338 0.64482029 4.48848341 2.34057929 2.79005938 14.91916879 0.50366231 0.97136643 15.27490008 8.41292993 2.56195985 4.49278760 0.44479507 0.64749946 4.54255282 7.73924597 6.60806018 15.00493064 5.78719904 4.70858973 14.96958869 2.29910824 6.39283558 4.51676492 5.86319283 4.47949154 4.49937013 2.33993360 6.60360255 14.93625764 0.47437483 4.57564291 15.08527624 8.07295598 6.39435348 4.49319535 0.44337279 4.47787739 4.52849019 7.74321100 0.09547816 15.03681025 1.62470240 7.15293103 4.43587355 6.51593205 1.40349316 4.40045587 1.68872189 2.01821632 15.03764272 1.14677902 0.55943803 15.80256842 7.70024278 7.15267677 4.40399900 1.09571515 1.41005431 4.44981942 7.09088543 7.25276981 15.74012541 5.69369581 3.94059752 15.05444083 1.64443976 3.32230329 4.42416170 6.51206640 5.23773391 4.40973843 1.68769745 5.84643908 15.04651095 1.13477936 3.32070706 4.40627406 1.09688493 5.23911411 4.44250445 7.09225721 3.35911238 19.02011701 7.08151001 3.44785513 17.38096787 6.97746603 6.08124228 17.19363630 7.80217057 2.23826423 17.15902551 4.13593375 4.20026987 17.22764457 9.51821872 1.03380759 16.90103131 6.21109152 3.32833461 19.99526714 7.16815423 4.35388667 17.51056760 5.30640768 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 2354 Maximum index for augmentation-charges 4210 (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) : 0.2102914E+04 (-0.1160380E+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 = 23620.82079593 -Hartree energ DENC = -37795.92706362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18678856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01298342 eigenvalues EBANDS = -532.26671813 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.91413905 eV energy without entropy = 2102.90115563 energy(sigma->0) = 2102.90981124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2241417E+04 (-0.2152590E+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 = 23620.82079593 -Hartree energ DENC = -37795.92706362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18678856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01569468 eigenvalues EBANDS = -2773.68659777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.50302934 eV energy without entropy = -138.51872401 energy(sigma->0) = -138.50826090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3260393E+03 (-0.3211739E+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 = 23620.82079593 -Hartree energ DENC = -37795.92706362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18678856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02995404 eigenvalues EBANDS = -3099.68024556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.54232584 eV energy without entropy = -464.51237181 energy(sigma->0) = -464.53234116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1274106E+02 (-0.1269513E+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 = 23620.82079593 -Hartree energ DENC = -37795.92706362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18678856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03053217 eigenvalues EBANDS = -3112.42072409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.28338250 eV energy without entropy = -477.25285033 energy(sigma->0) = -477.27320511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4666500E+00 (-0.4663792E+00) number of electron 325.9999949 magnetization augmentation part 12.2439205 magnetization Broyden mixing: rms(total) = 0.42990E+01 rms(broyden)= 0.42957E+01 rms(prec ) = 0.44930E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -37795.92706362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18678856 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03057424 eigenvalues EBANDS = -3112.88733199 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.75003247 eV energy without entropy = -477.71945824 energy(sigma->0) = -477.73984106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2930668E+02 (-0.1479424E+02) number of electron 325.9999953 magnetization augmentation part 9.3703476 magnetization Broyden mixing: rms(total) = 0.27227E+01 rms(broyden)= 0.27202E+01 rms(prec ) = 0.27744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8996 0.8996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38204.42780210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68610292 PAW double counting = 19923.72324619 -19254.86792980 entropy T*S EENTRO = 0.04672513 eigenvalues EBANDS = -2695.30636099 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.44334851 eV energy without entropy = -448.49007364 energy(sigma->0) = -448.45892355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2701039E+01 (-0.2435710E+01) number of electron 325.9999961 magnetization augmentation part 8.8738473 magnetization Broyden mixing: rms(total) = 0.12555E+01 rms(broyden)= 0.12552E+01 rms(prec ) = 0.12856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 1.0988 1.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38246.09649704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.42237347 PAW double counting = 26895.40333737 -26226.34514185 entropy T*S EENTRO = -0.02313234 eigenvalues EBANDS = -2654.80591928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74230954 eV energy without entropy = -445.71917720 energy(sigma->0) = -445.73459876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2712100E+00 (-0.9502728E+00) number of electron 325.9999965 magnetization augmentation part 9.4641952 magnetization Broyden mixing: rms(total) = 0.95487E+00 rms(broyden)= 0.95077E+00 rms(prec ) = 0.10634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0610 1.6037 0.7896 0.7896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38253.22339130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.06612205 PAW double counting = 30814.68829328 -30145.00610457 entropy T*S EENTRO = -0.01600201 eigenvalues EBANDS = -2650.22510717 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01351959 eV energy without entropy = -445.99751758 energy(sigma->0) = -446.00818558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.5220114E+00 (-0.7444035E+00) number of electron 325.9999957 magnetization augmentation part 9.0736167 magnetization Broyden mixing: rms(total) = 0.68585E+00 rms(broyden)= 0.67962E+00 rms(prec ) = 0.74229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0959 2.1841 0.9015 0.9015 0.3965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38281.80540338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.04040963 PAW double counting = 32746.02426639 -32076.76229117 entropy T*S EENTRO = 0.00373731 eigenvalues EBANDS = -2624.73891993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.53553101 eV energy without entropy = -446.53926832 energy(sigma->0) = -446.53677678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.3973856E+00 (-0.1122818E+00) number of electron 325.9999957 magnetization augmentation part 9.0268297 magnetization Broyden mixing: rms(total) = 0.57244E+00 rms(broyden)= 0.57219E+00 rms(prec ) = 0.63824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1285 2.3028 1.0640 1.0640 0.6058 0.6058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38307.20491530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35278482 PAW double counting = 34685.50336801 -34016.31328415 entropy T*S EENTRO = 0.00350502 eigenvalues EBANDS = -2601.18227396 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13814543 eV energy without entropy = -446.14165045 energy(sigma->0) = -446.13931377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.8475712E+00 (-0.8880222E-01) number of electron 325.9999958 magnetization augmentation part 9.0852943 magnetization Broyden mixing: rms(total) = 0.32758E+00 rms(broyden)= 0.32752E+00 rms(prec ) = 0.37438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0956 2.4281 1.1326 1.1326 0.7078 0.7078 0.4648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38308.58948056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42179140 PAW double counting = 34679.80246251 -34010.31243180 entropy T*S EENTRO = -0.01187142 eigenvalues EBANDS = -2599.30371453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29057427 eV energy without entropy = -445.27870285 energy(sigma->0) = -445.28661713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.8642424E-01 (-0.1046629E+00) number of electron 325.9999960 magnetization augmentation part 9.2168408 magnetization Broyden mixing: rms(total) = 0.83988E-01 rms(broyden)= 0.78624E-01 rms(prec ) = 0.83858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 2.4601 1.4177 0.9173 0.9173 0.7370 0.7370 0.4984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38311.10749787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53855505 PAW double counting = 34726.30008544 -34056.73471880 entropy T*S EENTRO = -0.04550368 eigenvalues EBANDS = -2596.85774031 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.20415003 eV energy without entropy = -445.15864635 energy(sigma->0) = -445.18898213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2355491E-01 (-0.5326124E-02) number of electron 325.9999959 magnetization augmentation part 9.1911399 magnetization Broyden mixing: rms(total) = 0.82386E-01 rms(broyden)= 0.82290E-01 rms(prec ) = 0.93637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 2.4571 1.6846 0.9689 0.9689 0.8022 0.8022 0.7324 0.4492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38312.86221280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72402354 PAW double counting = 34771.28535712 -34101.73398224 entropy T*S EENTRO = -0.02443109 eigenvalues EBANDS = -2595.31912960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22770494 eV energy without entropy = -445.20327384 energy(sigma->0) = -445.21956124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4331731E-02 (-0.1443542E-02) number of electron 325.9999959 magnetization augmentation part 9.1987630 magnetization Broyden mixing: rms(total) = 0.29392E-01 rms(broyden)= 0.28876E-01 rms(prec ) = 0.32678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 2.6899 2.3597 1.0614 1.0614 0.7806 0.7806 0.8154 0.8154 0.4635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38314.67666758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83321189 PAW double counting = 34798.99517186 -34129.45362176 entropy T*S EENTRO = -0.03789956 eigenvalues EBANDS = -2593.58623819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22337320 eV energy without entropy = -445.18547364 energy(sigma->0) = -445.21074002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.1391009E-01 (-0.2152217E-02) number of electron 325.9999959 magnetization augmentation part 9.1598134 magnetization Broyden mixing: rms(total) = 0.10351E+00 rms(broyden)= 0.10330E+00 rms(prec ) = 0.11788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1581 2.6614 2.5404 1.0621 1.0621 0.8230 0.8230 0.7489 0.7489 0.6619 0.4489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38316.97694872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00628370 PAW double counting = 34830.26711074 -34160.73798777 entropy T*S EENTRO = -0.02247933 eigenvalues EBANDS = -2591.47593205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23728330 eV energy without entropy = -445.21480397 energy(sigma->0) = -445.22979019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.8934856E-02 (-0.4444745E-03) number of electron 325.9999959 magnetization augmentation part 9.1867455 magnetization Broyden mixing: rms(total) = 0.39316E-01 rms(broyden)= 0.38981E-01 rms(prec ) = 0.43523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 2.5446 2.5446 1.0394 1.0394 1.2095 0.7603 0.7603 0.8345 0.8345 0.6063 0.4503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38316.92989668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96978590 PAW double counting = 34790.00002954 -34120.44531193 entropy T*S EENTRO = -0.03459760 eigenvalues EBANDS = -2591.49102781 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22834844 eV energy without entropy = -445.19375084 energy(sigma->0) = -445.21681591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2802307E-02 (-0.7793148E-03) number of electron 325.9999960 magnetization augmentation part 9.2194479 magnetization Broyden mixing: rms(total) = 0.42650E-01 rms(broyden)= 0.41959E-01 rms(prec ) = 0.48425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 2.5334 2.5334 1.0079 1.0079 1.0727 0.9106 0.9106 0.7374 0.7374 0.4563 0.5959 0.5959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38316.92926092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93969798 PAW double counting = 34759.94803580 -34090.37746410 entropy T*S EENTRO = -0.04843942 eigenvalues EBANDS = -2591.46639022 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23115075 eV energy without entropy = -445.18271133 energy(sigma->0) = -445.21500428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.5330024E-03 (-0.1367712E-03) number of electron 325.9999960 magnetization augmentation part 9.2128966 magnetization Broyden mixing: rms(total) = 0.19032E-01 rms(broyden)= 0.19013E-01 rms(prec ) = 0.22263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 2.9010 2.3817 1.5653 1.1164 1.1164 0.9896 0.9896 0.8479 0.8479 0.8629 0.6725 0.6725 0.4558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.00775130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94974533 PAW double counting = 34762.47123969 -34092.90990967 entropy T*S EENTRO = -0.04378997 eigenvalues EBANDS = -2591.39282197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23061775 eV energy without entropy = -445.18682778 energy(sigma->0) = -445.21602109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.2087538E-02 (-0.2169438E-03) number of electron 325.9999959 magnetization augmentation part 9.1992859 magnetization Broyden mixing: rms(total) = 0.14464E-01 rms(broyden)= 0.14177E-01 rms(prec ) = 0.15908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 3.3616 2.4517 1.4068 1.2075 1.2075 1.1515 0.9084 0.9084 0.7927 0.7927 0.7689 0.6698 0.6698 0.4559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.66435191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99624115 PAW double counting = 34782.38955740 -34112.85376575 entropy T*S EENTRO = -0.03802148 eigenvalues EBANDS = -2590.76503483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23270529 eV energy without entropy = -445.19468380 energy(sigma->0) = -445.22003146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1522250E-02 (-0.6532082E-04) number of electron 325.9999959 magnetization augmentation part 9.2001972 magnetization Broyden mixing: rms(total) = 0.12279E-01 rms(broyden)= 0.12275E-01 rms(prec ) = 0.13464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 3.1044 2.3591 1.7675 1.2967 1.2967 0.8759 0.8759 0.8287 0.8287 0.9107 0.8363 0.8363 0.4560 0.6478 0.6478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.74586180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00480121 PAW double counting = 34781.11903073 -34111.58463340 entropy T*S EENTRO = -0.03860498 eigenvalues EBANDS = -2590.69162943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23422754 eV energy without entropy = -445.19562256 energy(sigma->0) = -445.22135921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2580863E-03 (-0.2633435E-04) number of electron 325.9999959 magnetization augmentation part 9.2019539 magnetization Broyden mixing: rms(total) = 0.75714E-02 rms(broyden)= 0.75702E-02 rms(prec ) = 0.86338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 3.3336 2.5127 1.5221 1.5221 0.9447 0.9447 1.1985 1.1985 0.8285 0.8285 0.7610 0.7610 0.7571 0.4558 0.6390 0.6390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.62388395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99727399 PAW double counting = 34775.79328212 -34106.25488350 entropy T*S EENTRO = -0.03898860 eigenvalues EBANDS = -2590.80995581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23448562 eV energy without entropy = -445.19549702 energy(sigma->0) = -445.22148942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1080283E-02 (-0.3816617E-04) number of electron 325.9999960 magnetization augmentation part 9.2077629 magnetization Broyden mixing: rms(total) = 0.90454E-02 rms(broyden)= 0.89435E-02 rms(prec ) = 0.10353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2044 2.9595 2.6234 2.0791 2.0791 0.9646 0.9646 1.1490 1.1490 0.8021 0.8021 0.8811 0.8811 0.7800 0.6490 0.6490 0.4558 0.6065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.41942687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98524268 PAW double counting = 34765.54237967 -34095.99779276 entropy T*S EENTRO = -0.04192394 eigenvalues EBANDS = -2591.00671483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23556591 eV energy without entropy = -445.19364197 energy(sigma->0) = -445.22159126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.7823024E-03 (-0.2917750E-04) number of electron 325.9999960 magnetization augmentation part 9.2111307 magnetization Broyden mixing: rms(total) = 0.14678E-01 rms(broyden)= 0.14663E-01 rms(prec ) = 0.16488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 3.6150 2.7551 1.8894 1.8894 1.3124 1.3124 0.9405 0.9405 0.8184 0.8184 0.8952 0.8952 0.4559 0.7911 0.7223 0.7223 0.6475 0.6475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.12552723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97248309 PAW double counting = 34760.49173974 -34090.94013983 entropy T*S EENTRO = -0.04274637 eigenvalues EBANDS = -2591.29482774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23634821 eV energy without entropy = -445.19360183 energy(sigma->0) = -445.22209942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.3573671E-03 (-0.7530977E-05) number of electron 325.9999960 magnetization augmentation part 9.2082526 magnetization Broyden mixing: rms(total) = 0.74102E-02 rms(broyden)= 0.73912E-02 rms(prec ) = 0.82660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 4.4913 2.7695 2.4619 1.7607 1.7607 0.9794 0.9794 1.0621 1.0621 0.8066 0.8066 0.9196 0.9196 0.4559 0.7859 0.7859 0.6492 0.6492 0.6287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.12753301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97893500 PAW double counting = 34766.02043110 -34096.47157604 entropy T*S EENTRO = -0.04136962 eigenvalues EBANDS = -2591.29826315 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23670558 eV energy without entropy = -445.19533596 energy(sigma->0) = -445.22291570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2602068E-03 (-0.2064742E-04) number of electron 325.9999959 magnetization augmentation part 9.2041361 magnetization Broyden mixing: rms(total) = 0.31326E-02 rms(broyden)= 0.29957E-02 rms(prec ) = 0.33777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 5.8934 2.8182 2.4361 1.7934 1.7934 0.9857 0.9857 1.1218 1.1218 0.9381 0.9381 0.8144 0.8144 0.4559 0.8400 0.8400 0.6446 0.6446 0.6780 0.6780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.12500686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98764072 PAW double counting = 34775.77441817 -34106.22937802 entropy T*S EENTRO = -0.03956885 eigenvalues EBANDS = -2591.30774108 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23696578 eV energy without entropy = -445.19739693 energy(sigma->0) = -445.22377616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.9157494E-04 (-0.3562248E-05) number of electron 325.9999960 magnetization augmentation part 9.2060090 magnetization Broyden mixing: rms(total) = 0.28101E-02 rms(broyden)= 0.27886E-02 rms(prec ) = 0.32202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 6.4637 2.8231 2.5300 1.8842 1.8842 0.9826 0.9826 1.0707 1.0707 1.1283 1.1283 0.8112 0.8112 0.8777 0.8777 0.4559 0.6576 0.6576 0.7056 0.7056 0.6695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.06924117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98490213 PAW double counting = 34773.80920753 -34104.26232411 entropy T*S EENTRO = -0.04070701 eigenvalues EBANDS = -2591.36156486 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23705736 eV energy without entropy = -445.19635035 energy(sigma->0) = -445.22348835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3419769E-04 (-0.7981172E-06) number of electron 325.9999960 magnetization augmentation part 9.2050396 magnetization Broyden mixing: rms(total) = 0.43294E-03 rms(broyden)= 0.37259E-03 rms(prec ) = 0.41431E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 7.0230 2.8127 2.4603 2.0167 2.0167 1.2914 1.2914 0.9811 0.9811 1.0377 1.0377 0.9169 0.9169 0.7929 0.7929 0.4559 0.7000 0.7000 0.6486 0.6486 0.7717 0.6629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.04290068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98595534 PAW double counting = 34774.36530050 -34104.81908962 entropy T*S EENTRO = -0.04008455 eigenvalues EBANDS = -2591.38894268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23709155 eV energy without entropy = -445.19700700 energy(sigma->0) = -445.22373004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2597253E-04 (-0.5691218E-06) number of electron 325.9999959 magnetization augmentation part 9.2045324 magnetization Broyden mixing: rms(total) = 0.11396E-02 rms(broyden)= 0.11330E-02 rms(prec ) = 0.12572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 7.2234 2.5852 2.5852 1.7472 1.7472 1.8035 0.9828 0.9828 1.1551 1.1551 0.9686 0.9686 0.8113 0.8113 0.9057 0.9057 0.4559 0.8172 0.6540 0.6540 0.7119 0.7119 0.6371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38317.02643258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98705138 PAW double counting = 34774.68801389 -34105.14283974 entropy T*S EENTRO = -0.03991142 eigenvalues EBANDS = -2591.40566920 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23711753 eV energy without entropy = -445.19720611 energy(sigma->0) = -445.22381372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1023396E-04 (-0.1399633E-06) number of electron 325.9999960 magnetization augmentation part 9.2049617 magnetization Broyden mixing: rms(total) = 0.47683E-03 rms(broyden)= 0.46614E-03 rms(prec ) = 0.52434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 7.4874 2.9843 2.3120 2.3120 1.9719 1.9719 0.9806 0.9806 1.2306 1.2306 1.0072 1.0072 0.9465 0.9465 0.8039 0.8039 0.9187 0.4559 0.7252 0.7252 0.6527 0.6527 0.7774 0.6738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38316.99671516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98618499 PAW double counting = 34774.08864595 -34104.54305651 entropy T*S EENTRO = -0.04017922 eigenvalues EBANDS = -2591.43467794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23712776 eV energy without entropy = -445.19694854 energy(sigma->0) = -445.22373469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2182844E-04 (-0.2971263E-06) number of electron 325.9999960 magnetization augmentation part 9.2049854 magnetization Broyden mixing: rms(total) = 0.24757E-03 rms(broyden)= 0.24739E-03 rms(prec ) = 0.27362E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 7.5625 2.9862 2.4029 2.4029 1.9690 1.9690 0.9798 0.9798 1.1697 1.1697 1.1741 0.8613 0.8613 0.9174 0.9174 0.8087 0.8087 0.4559 0.9264 0.6544 0.6544 0.7245 0.7245 0.8131 0.6726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38316.93610816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98491699 PAW double counting = 34773.15317840 -34103.60751670 entropy T*S EENTRO = -0.04012884 eigenvalues EBANDS = -2591.49416141 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23714959 eV energy without entropy = -445.19702074 energy(sigma->0) = -445.22377331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5985534E-05 (-0.7321985E-07) number of electron 325.9999960 magnetization augmentation part 9.2049854 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23620.82079593 -Hartree energ DENC = -38316.91972265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98470454 PAW double counting = 34772.79474782 -34103.24911270 entropy T*S EENTRO = -0.04015919 eigenvalues EBANDS = -2591.51028354 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23715558 eV energy without entropy = -445.19699639 energy(sigma->0) = -445.22376918 -------------------------------------------------------------------------------------------------------- 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 -89.7120 2 -89.7413 3 -89.7080 4 -89.7122 5 -89.8677 6 -89.8540 7 -89.5757 8 -90.0603 9 -89.5895 10 -90.0525 11 -90.6462 12 -89.6859 13 -89.7248 14 -89.7076 15 -89.8017 16 -89.8314 17 -89.8764 18 -89.7007 19 -90.0471 20 -89.7463 21 -90.0618 22 -89.7107 23 -89.7730 24 -89.7125 25 -89.7100 26 -89.9469 27 -89.8461 28 -89.5549 29 -90.0675 30 -89.5887 31 -90.0540 32 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-.742E+02 0.264E+03 0.813E+03 0.664E+02 -.446E+02 -.160E+02 0.767E+01 0.424E-02 -.360E-02 0.253E-02 0.902E+02 -.802E+03 0.360E+03 -.100E+03 0.815E+03 -.405E+03 0.101E+02 -.131E+02 0.443E+02 -.269E-02 -.355E-02 -.423E-02 0.475E+02 -.800E+03 -.334E+03 -.596E+02 0.817E+03 0.378E+03 0.120E+02 -.167E+02 -.439E+02 0.108E-02 -.319E-02 0.552E-02 0.199E+03 -.749E+03 -.163E+02 -.232E+03 0.758E+03 0.283E+02 0.328E+02 -.983E+01 -.121E+02 -.359E-02 -.460E-02 -.121E-02 0.250E+02 -.838E+03 -.440E+02 -.265E+02 0.886E+03 0.482E+02 0.144E+01 -.474E+02 -.423E+01 -.507E-03 0.516E-02 0.865E-03 -.228E+03 -.804E+03 0.265E+03 0.248E+03 0.814E+03 -.274E+03 -.202E+02 -.111E+02 0.908E+01 0.432E-02 -.138E-02 -.965E-02 ----------------------------------------------------------------------------------------------- -.771E+02 0.538E+02 0.389E+02 0.853E-13 0.114E-12 0.114E-12 0.772E+02 -.537E+02 -.388E+02 0.533E-03 -.635E-01 -.214E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50655 7.79131 0.68013 0.001318 -0.005285 0.018741 6.51084 9.75607 4.81696 0.012918 -0.000697 0.010093 0.75867 7.78436 2.08803 0.005042 0.006180 -0.006456 0.75838 9.71202 3.44156 0.013551 -0.000229 -0.001322 6.57021 13.71879 4.74122 0.030481 0.035926 -0.013084 0.79689 13.62113 3.32777 0.034173 0.053117 0.055605 6.49994 11.62072 0.71608 0.055172 -0.002722 0.003039 6.47870 5.81791 4.79142 -0.002579 -0.006387 -0.005612 0.76312 11.61567 2.08631 0.031251 0.021612 0.059116 0.72991 5.79911 3.40113 -0.000647 -0.006378 0.005499 2.59429 16.73606 5.63137 0.205279 0.263094 -0.069393 6.51006 7.79958 6.12179 -0.002210 0.003600 0.011446 6.50926 9.73278 10.17848 0.003925 -0.017705 -0.007936 0.76093 7.82407 7.52405 0.006028 0.017508 -0.018556 0.76654 9.80935 8.81099 0.008816 0.041096 -0.024505 6.51978 13.60302 10.29209 -0.046734 0.023329 -0.039125 0.77195 13.72892 8.92656 0.060811 0.127464 0.069858 6.52050 11.75625 6.07908 0.007613 -0.029155 0.069487 6.47885 5.79924 10.21505 -0.002455 -0.006560 -0.004005 0.76736 11.80272 7.49742 0.009521 0.020442 -0.024825 0.73257 5.82616 8.83174 -0.000296 -0.007876 0.010575 2.67522 7.79103 0.68096 -0.000800 0.004835 0.015444 2.67909 9.75502 4.80804 -0.018166 0.090974 0.048051 4.59132 7.79483 2.08800 -0.001950 -0.010639 -0.016250 4.59929 9.71787 3.44758 -0.010811 0.020495 -0.011233 2.72056 13.72863 4.70886 -0.004150 -0.391475 -0.278968 4.64755 13.67189 3.36296 0.031347 -0.047408 -0.029614 2.70080 11.62038 0.73500 -0.016672 -0.036347 0.016591 2.64566 5.81195 4.78945 0.002352 0.004517 -0.008267 4.61146 11.64797 2.13069 0.001138 -0.000381 -0.018836 4.56261 5.80872 3.40209 0.001339 -0.014977 0.009095 2.67323 7.79566 6.11955 0.004059 0.047563 0.004647 2.68516 9.73704 10.18516 0.000833 -0.014340 -0.010243 4.59116 7.80983 7.51648 -0.003379 -0.003775 -0.012856 4.59682 9.78666 8.80234 -0.007901 -0.011555 0.021836 2.68233 13.59538 10.31346 0.038046 -0.006801 -0.013980 4.59064 13.67391 8.92264 -0.002524 0.011415 0.054324 2.68702 11.76393 6.08723 -0.001507 0.091963 0.011965 2.64812 5.79894 10.21639 0.003318 -0.007721 -0.005378 4.60610 11.76729 7.49706 -0.030734 0.002278 -0.046911 4.56302 5.81719 8.82958 -0.000722 -0.007598 0.007887 4.58694 16.71638 8.06322 0.034134 -0.149058 0.178639 2.77693 15.10897 5.57257 0.087202 -0.111229 0.311809 0.85978 14.93206 2.27677 -0.023980 -0.010047 -0.016994 2.56312 4.50881 5.85914 0.001986 0.014810 -0.001301 0.64482 4.48848 2.34058 0.002698 0.002780 0.003264 2.79006 14.91917 0.50366 -0.019476 -0.024855 0.025133 0.97137 15.27490 8.41293 0.144120 -0.108194 -0.082097 2.56196 4.49279 0.44480 0.002106 0.005353 -0.002773 0.64750 4.54255 7.73925 0.001514 0.004903 0.002815 6.60806 15.00493 5.78720 0.084774 -0.048228 -0.000263 4.70859 14.96959 2.29911 0.019173 -0.002237 -0.046012 6.39284 4.51676 5.86319 0.000904 0.002727 -0.003907 4.47949 4.49937 2.33993 0.000090 0.001845 0.000204 6.60360 14.93626 0.47437 -0.020640 0.011021 0.044179 4.57564 15.08528 8.07296 -0.003024 -0.054082 -0.023781 6.39435 4.49320 0.44337 0.001746 0.004488 -0.003670 4.47788 4.52849 7.74321 0.002287 0.001939 0.001668 0.09548 15.03681 1.62470 -0.004013 -0.018895 0.009901 7.15293 4.43587 6.51593 0.001371 -0.001701 0.000403 1.40349 4.40046 1.68872 0.001056 -0.001387 -0.002177 2.01822 15.03764 1.14678 0.020672 0.024217 -0.002045 0.55944 15.80257 7.70024 -0.055258 -0.105626 0.059759 7.15268 4.40400 1.09572 0.000848 -0.001546 -0.000586 1.41005 4.44982 7.09089 0.001544 -0.001114 -0.002197 7.25277 15.74013 5.69370 -0.110789 0.032312 -0.114822 3.94060 15.05444 1.64444 0.001701 0.005608 0.037952 3.32230 4.42416 6.51207 0.003829 0.002433 0.000236 5.23773 4.40974 1.68770 0.000975 0.000010 -0.001376 5.84644 15.04651 1.13478 -0.016038 0.017340 -0.001932 3.32071 4.40627 1.09688 0.000332 -0.001691 0.000544 5.23911 4.44250 7.09226 0.003115 -0.005012 -0.003107 3.35911 19.02012 7.08151 -0.049339 0.445457 0.134926 3.44786 17.38097 6.97747 -0.247808 0.324061 0.482342 6.08124 17.19364 7.80217 0.025220 0.066104 -0.138784 2.23826 17.15903 4.13593 -0.120261 0.348016 -0.354802 4.20027 17.22764 9.51822 -0.071255 0.030439 0.183435 1.03381 16.90103 6.21109 0.129046 -0.118738 -0.053497 3.32833 19.99527 7.16815 -0.008270 -0.203574 -0.032655 4.35389 17.51057 5.30641 -0.236385 -0.630045 -0.424372 ----------------------------------------------------------------------------------- total drift: 0.065182 0.004586 0.092469 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.2371555750 eV energy without entropy= -445.1969963897 energy(sigma->0) = -445.22376918 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.705 0.922 0.163 1.789 6 0.710 0.923 0.152 1.784 7 0.726 0.941 0.060 1.727 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.604 0.912 0.474 1.991 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.725 0.923 0.057 1.705 15 0.724 0.918 0.060 1.701 16 0.712 0.925 0.152 1.790 17 0.705 0.916 0.171 1.792 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.691 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.923 0.060 1.707 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.703 0.922 0.176 1.802 27 0.711 0.922 0.152 1.785 28 0.726 0.942 0.059 1.727 29 0.706 0.915 0.148 1.769 30 0.726 0.936 0.059 1.721 31 0.706 0.916 0.148 1.770 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.712 0.925 0.153 1.790 37 0.705 0.914 0.167 1.786 38 0.725 0.912 0.054 1.692 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.628 0.962 0.495 2.085 43 1.236 2.983 0.005 4.223 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.241 2.952 0.009 4.202 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.940 0.010 4.194 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.974 0.005 4.215 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 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 0.136 0.006 0.000 0.142 63 0.145 0.006 0.000 0.151 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 0.136 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.133 0.007 0.000 0.140 74 1.026 2.038 0.008 3.072 75 1.474 3.752 0.006 5.232 76 1.474 3.756 0.006 5.236 77 1.475 3.750 0.006 5.230 78 1.471 3.751 0.004 5.226 79 1.471 3.743 0.007 5.221 80 1.493 3.634 0.003 5.130 -------------------------------------------------- tot 61.82 110.37 5.03 177.21 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 805.353 User time (sec): 803.362 System time (sec): 1.992 Elapsed time (sec): 805.495 Maximum memory used (kb): 1586032. Average memory used (kb): N/A Minor page faults: 178661 Major page faults: 0 Voluntary context switches: 8814