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 12:19:28 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 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 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 2.36 3 2.36 23 2.36 5 0.857 0.542 0.436- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.35 9 2.35 7 0.848 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.331 0.657 0.523- 76 1.60 43 1.63 78 1.64 74 1.71 12 0.849 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 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36 17 0.099 0.541 0.825- 48 1.65 16 2.34 36 2.36 20 2.42 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.42 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.353 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.39 27 0.607 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.352 0.459 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 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 2.38 36 0.350 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.598 0.540 0.824- 56 1.67 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.605 0.660 0.742- 75 1.60 77 1.60 56 1.63 74 1.75 43 0.352 0.593 0.521- 11 1.63 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.126 0.600 0.763- 63 0.99 17 1.65 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 0.856 0.594 0.529- 66 0.98 5 1.66 52 0.615 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.592 0.596 0.742- 42 1.63 37 1.67 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.050 0.626 0.720- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.946 0.621 0.525- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 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 0.683 0.175 0.655- 58 1.01 73 0.440 0.748 0.650- 79 1.03 74 0.471 0.686 0.627- 11 1.71 42 1.75 80 1.75 75 0.804 0.677 0.720- 42 1.60 76 0.341 0.679 0.384- 11 1.60 77 0.549 0.681 0.876- 42 1.60 78 0.129 0.668 0.565- 11 1.64 79 0.427 0.787 0.670- 73 1.03 80 0.574 0.725 0.515- 74 1.75 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) 0.848648430 0.307332160 0.063020070 0.849192910 0.385188960 0.444550790 0.098561590 0.307160450 0.192688720 0.098731880 0.383293530 0.317701980 0.857205590 0.541607110 0.436498280 0.102941380 0.537354480 0.306836470 0.847645430 0.458639980 0.066150230 0.845058180 0.229481710 0.442003300 0.099237530 0.458408200 0.192204950 0.094929610 0.228732910 0.314061080 0.331125460 0.657380740 0.522758300 0.848980490 0.307826330 0.564741570 0.849232100 0.383963440 0.939124970 0.098759150 0.308506120 0.693977870 0.099767190 0.386721880 0.812542740 0.849228110 0.537040570 0.949198900 0.099085900 0.541080650 0.824839960 0.850547230 0.464042570 0.561787620 0.845099760 0.228700970 0.942520010 0.099552690 0.464723260 0.691062120 0.095183740 0.229693080 0.815036920 0.348630200 0.307327080 0.063107080 0.349361050 0.384760570 0.443838250 0.598703590 0.307444410 0.192658530 0.599667230 0.383584600 0.317867310 0.352831290 0.539181720 0.432894200 0.606506040 0.539256880 0.309924900 0.351767880 0.458535780 0.067485840 0.344983350 0.229222670 0.441824960 0.600771740 0.459611210 0.196120410 0.595065750 0.228953960 0.314101600 0.348420160 0.307549700 0.564697730 0.349979820 0.384028850 0.939560650 0.598695550 0.308069310 0.693272440 0.599538620 0.386051450 0.812196130 0.350426100 0.536774960 0.950708720 0.598174620 0.539982880 0.823851700 0.350391910 0.463168210 0.562847040 0.345092030 0.228699680 0.942645060 0.600660590 0.464455290 0.691432760 0.595033480 0.229451790 0.814976630 0.605177140 0.659905030 0.741914040 0.352141710 0.593320910 0.520940970 0.112136920 0.589684660 0.211013650 0.334046590 0.177895910 0.540958970 0.083784160 0.177047880 0.215937790 0.362546210 0.589041260 0.046381260 0.126110920 0.599927360 0.763350470 0.333923920 0.177142820 0.041113810 0.084127070 0.178931020 0.714359780 0.855973810 0.593857350 0.529185100 0.614526920 0.590355070 0.210657360 0.833890380 0.178227540 0.541323410 0.584129700 0.177301990 0.215860010 0.862347830 0.589651760 0.044013800 0.591638420 0.595774080 0.742397150 0.834041710 0.177164090 0.041032650 0.583944370 0.178586970 0.714594560 0.012506360 0.593638700 0.150686850 0.933159230 0.174933520 0.601478860 0.182849190 0.173525930 0.155843430 0.262462780 0.593601080 0.106089860 0.050483090 0.625770880 0.720337490 0.933037000 0.173656740 0.101209770 0.183606900 0.175332150 0.654483260 0.946124310 0.621084840 0.525196730 0.513849190 0.594091920 0.150782450 0.433157620 0.174544510 0.601186890 0.683113100 0.173746940 0.155694790 0.763005700 0.593664600 0.104650360 0.433003340 0.173664960 0.101209500 0.683342290 0.175168390 0.654573280 0.439648450 0.747821250 0.649718010 0.470761690 0.686050560 0.626638810 0.803645580 0.677163990 0.720239940 0.340893970 0.678663200 0.384312110 0.549178370 0.680901810 0.875731850 0.129222980 0.667883920 0.565223660 0.427481000 0.787408210 0.669533150 0.573607380 0.725310420 0.515076730 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) 0.84864843 0.30733216 0.06302007 0.84919291 0.38518896 0.44455079 0.09856159 0.30716045 0.19268872 0.09873188 0.38329353 0.31770198 0.85720559 0.54160711 0.43649828 0.10294138 0.53735448 0.30683647 0.84764543 0.45863998 0.06615023 0.84505818 0.22948171 0.44200330 0.09923753 0.45840820 0.19220495 0.09492961 0.22873291 0.31406108 0.33112546 0.65738074 0.52275830 0.84898049 0.30782633 0.56474157 0.84923210 0.38396344 0.93912497 0.09875915 0.30850612 0.69397787 0.09976719 0.38672188 0.81254274 0.84922811 0.53704057 0.94919890 0.09908590 0.54108065 0.82483996 0.85054723 0.46404257 0.56178762 0.84509976 0.22870097 0.94252001 0.09955269 0.46472326 0.69106212 0.09518374 0.22969308 0.81503692 0.34863020 0.30732708 0.06310708 0.34936105 0.38476057 0.44383825 0.59870359 0.30744441 0.19265853 0.59966723 0.38358460 0.31786731 0.35283129 0.53918172 0.43289420 0.60650604 0.53925688 0.30992490 0.35176788 0.45853578 0.06748584 0.34498335 0.22922267 0.44182496 0.60077174 0.45961121 0.19612041 0.59506575 0.22895396 0.31410160 0.34842016 0.30754970 0.56469773 0.34997982 0.38402885 0.93956065 0.59869555 0.30806931 0.69327244 0.59953862 0.38605145 0.81219613 0.35042610 0.53677496 0.95070872 0.59817462 0.53998288 0.82385170 0.35039191 0.46316821 0.56284704 0.34509203 0.22869968 0.94264506 0.60066059 0.46445529 0.69143276 0.59503348 0.22945179 0.81497663 0.60517714 0.65990503 0.74191404 0.35214171 0.59332091 0.52094097 0.11213692 0.58968466 0.21101365 0.33404659 0.17789591 0.54095897 0.08378416 0.17704788 0.21593779 0.36254621 0.58904126 0.04638126 0.12611092 0.59992736 0.76335047 0.33392392 0.17714282 0.04111381 0.08412707 0.17893102 0.71435978 0.85597381 0.59385735 0.52918510 0.61452692 0.59035507 0.21065736 0.83389038 0.17822754 0.54132341 0.58412970 0.17730199 0.21586001 0.86234783 0.58965176 0.04401380 0.59163842 0.59577408 0.74239715 0.83404171 0.17716409 0.04103265 0.58394437 0.17858697 0.71459456 0.01250636 0.59363870 0.15068685 0.93315923 0.17493352 0.60147886 0.18284919 0.17352593 0.15584343 0.26246278 0.59360108 0.10608986 0.05048309 0.62577088 0.72033749 0.93303700 0.17365674 0.10120977 0.18360690 0.17533215 0.65448326 0.94612431 0.62108484 0.52519673 0.51384919 0.59409192 0.15078245 0.43315762 0.17454451 0.60118689 0.68311310 0.17374694 0.15569479 0.76300570 0.59366460 0.10465036 0.43300334 0.17366496 0.10120950 0.68334229 0.17516839 0.65457328 0.43964845 0.74782125 0.64971801 0.47076169 0.68605056 0.62663881 0.80364558 0.67716399 0.72023994 0.34089397 0.67866320 0.38431211 0.54917837 0.68090181 0.87573185 0.12922298 0.66788392 0.56522366 0.42748100 0.78740821 0.66953315 0.57360738 0.72531042 0.51507673 position of ions in cartesian coordinates (Angst): 6.50327778 7.78355575 0.68296488 6.50745019 9.75537264 4.81771249 0.75528732 7.77920699 2.08821776 0.75659227 9.70736860 3.44301896 6.56885216 13.71684999 4.73044535 0.78885009 13.60914703 3.32526660 6.49559169 11.61560786 0.71688724 6.47576534 5.81189968 4.79010468 0.76046712 11.60973775 2.08297502 0.72745509 5.79293543 3.40356158 2.53744751 16.64895610 5.66526761 6.50582239 7.79607120 6.12025123 6.50775051 9.72433487 10.17754147 0.75680124 7.81328770 7.52081861 0.76452595 9.79419568 8.80573693 6.50771993 13.60119688 10.28671527 0.75930516 13.70351676 8.93900510 6.51782848 11.75243494 6.08823850 6.47608397 5.79212651 10.21433440 0.76288222 11.76967423 7.48921987 0.72940252 5.81725288 8.83276701 2.67158809 7.78342709 0.68390783 2.67718866 9.74452315 4.80999051 4.58792548 7.78639862 2.08789058 4.59530995 9.71474030 3.44481068 2.70378146 13.65542408 4.69138700 4.64771644 13.65732759 3.35873672 2.69563244 11.61296887 0.73136159 2.64364191 5.80533918 4.78817197 4.60377392 11.64020543 2.12540787 4.56004835 5.79853378 3.40400071 2.66997853 7.78906521 6.11977612 2.68193036 9.72599146 10.18226305 4.58786387 7.80222496 7.51317368 4.59432440 9.77721623 8.80198063 2.68535025 13.59446999 10.30307758 4.58387193 13.67571442 8.92829507 2.68508825 11.73029072 6.09971971 2.64447474 5.79209384 10.21568960 4.60292217 11.76288757 7.49323659 4.55980106 5.81114192 8.83211363 4.63753294 16.71288677 8.04031535 2.69849714 15.02656403 5.64557274 0.85931643 14.93447164 2.28680979 2.55983242 4.50542740 5.86251301 0.64204640 4.48395002 2.34017397 2.77822786 14.91817676 0.50264577 0.96640059 15.19388030 8.27262751 2.55889239 4.48635449 0.44556105 0.64467415 4.53164280 7.74170267 6.55941290 15.04015002 5.73491652 4.70918124 14.95145057 2.28294858 6.39018537 4.51382632 5.86646254 4.47624430 4.49038566 2.33933105 6.60825766 14.93363840 0.47698899 4.53378438 15.08869350 8.04555094 6.39134503 4.48689318 0.44468150 4.47482410 4.52292932 7.74424704 0.09583749 15.03461244 1.63303257 7.15089250 4.43040131 6.51838279 1.40119163 4.39475241 1.68891577 2.01127853 15.03365967 1.14972340 0.38685697 15.84839846 7.80648467 7.14995583 4.39806533 1.09683659 1.40699804 4.44049710 7.09280525 7.25024520 15.72971887 5.69169351 3.93767773 15.04609078 1.63406861 3.31933016 4.42054917 6.51521864 5.23476400 4.40034975 1.68730492 5.84698898 15.03526839 1.13412316 3.31814789 4.39827351 1.09683367 5.23652030 4.43634968 7.09378082 3.36907004 18.93947054 7.04116300 3.60749391 17.37505369 6.79104771 6.15841644 17.14999064 7.80542749 2.61230458 17.18795994 4.16489026 4.20840877 17.24465542 9.49053375 0.99024862 16.91496173 6.12547576 3.27582965 19.94205781 7.25590483 4.39561071 18.36935676 5.58202044 -------------------------------------------------------------------------------------------------------- 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 2353 Maximum index for augmentation-charges 4209 (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) : 0.2090238E+04 (-0.1160754E+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 = 23054.35951714 -Hartree energ DENC = -37239.09672732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81457538 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00196862 eigenvalues EBANDS = -534.92831401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.23837269 eV energy without entropy = 2090.23640407 energy(sigma->0) = 2090.23771649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2229788E+04 (-0.2136215E+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 = 23054.35951714 -Hartree energ DENC = -37239.09672732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81457538 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00347265 eigenvalues EBANDS = -2764.71779386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.54960313 eV energy without entropy = -139.55307578 energy(sigma->0) = -139.55076068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.3225423E+03 (-0.3181392E+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 = 23054.35951714 -Hartree energ DENC = -37239.09672732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81457538 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01179532 eigenvalues EBANDS = -3087.24480929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.09188652 eV energy without entropy = -462.08009120 energy(sigma->0) = -462.08795475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1327556E+02 (-0.1322805E+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 = 23054.35951714 -Hartree energ DENC = -37239.09672732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81457538 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02998139 eigenvalues EBANDS = -3100.50218799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.36745129 eV energy without entropy = -475.33746990 energy(sigma->0) = -475.35745749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4912225E+00 (-0.4908929E+00) number of electron 325.9999638 magnetization augmentation part 12.2337094 magnetization Broyden mixing: rms(total) = 0.42863E+01 rms(broyden)= 0.42830E+01 rms(prec ) = 0.44866E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37239.09672732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81457538 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03030368 eigenvalues EBANDS = -3100.99308823 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.85867383 eV energy without entropy = -475.82837015 energy(sigma->0) = -475.84857260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.2569725E+02 (-0.1687140E+02) number of electron 325.9999687 magnetization augmentation part 8.6251203 magnetization Broyden mixing: rms(total) = 0.33859E+01 rms(broyden)= 0.33838E+01 rms(prec ) = 0.36350E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 0.6737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37642.59993252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40116389 PAW double counting = 19871.97548429 -19203.17172238 entropy T*S EENTRO = -0.00771258 eigenvalues EBANDS = -2692.00009827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.16142622 eV energy without entropy = -450.15371365 energy(sigma->0) = -450.15885537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2036 total energy-change (2. order) : 0.2787374E+00 (-0.1229955E+02) number of electron 325.9999679 magnetization augmentation part 9.4103937 magnetization Broyden mixing: rms(total) = 0.19157E+01 rms(broyden)= 0.19135E+01 rms(prec ) = 0.20501E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8264 1.1902 0.4626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37660.53418630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.86994052 PAW double counting = 24533.82014928 -23863.87765287 entropy T*S EENTRO = -0.00868436 eigenvalues EBANDS = -2675.39364647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.88268884 eV energy without entropy = -449.87400448 energy(sigma->0) = -449.87979406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3982950E+01 (-0.1149322E+01) number of electron 325.9999683 magnetization augmentation part 9.1432429 magnetization Broyden mixing: rms(total) = 0.11124E+01 rms(broyden)= 0.11097E+01 rms(prec ) = 0.11578E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 1.3144 0.9905 0.4516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37706.13877609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.11575448 PAW double counting = 29643.27645957 -28973.81979811 entropy T*S EENTRO = 0.00328955 eigenvalues EBANDS = -2629.57805990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89973916 eV energy without entropy = -445.90302871 energy(sigma->0) = -445.90083568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.8360038E+00 (-0.1208372E+01) number of electron 325.9999691 magnetization augmentation part 9.0457066 magnetization Broyden mixing: rms(total) = 0.66725E+00 rms(broyden)= 0.66602E+00 rms(prec ) = 0.68825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 1.6805 0.9371 0.4780 0.6571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37724.26545970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.46586060 PAW double counting = 32364.86420599 -31695.85422197 entropy T*S EENTRO = -0.02713466 eigenvalues EBANDS = -2612.48837701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06373539 eV energy without entropy = -445.03660073 energy(sigma->0) = -445.05469050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.2710905E+00 (-0.1772354E+00) number of electron 325.9999688 magnetization augmentation part 9.1771041 magnetization Broyden mixing: rms(total) = 0.34405E+00 rms(broyden)= 0.34397E+00 rms(prec ) = 0.35620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 2.1244 1.0941 1.0941 0.6514 0.4573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37736.77782481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.07456176 PAW double counting = 34005.97826714 -33336.62070770 entropy T*S EENTRO = -0.02496918 eigenvalues EBANDS = -2601.66336345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79264490 eV energy without entropy = -444.76767572 energy(sigma->0) = -444.78432184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2666219E-01 (-0.1253010E+00) number of electron 325.9999686 magnetization augmentation part 9.1856854 magnetization Broyden mixing: rms(total) = 0.20018E+00 rms(broyden)= 0.19943E+00 rms(prec ) = 0.21299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 2.0456 1.3730 0.4564 0.8135 0.8375 0.8375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37755.22528378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78585847 PAW double counting = 34941.60070998 -34272.11105090 entropy T*S EENTRO = -0.02473818 eigenvalues EBANDS = -2585.08619403 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.81930709 eV energy without entropy = -444.79456892 energy(sigma->0) = -444.81106104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.5365075E-01 (-0.2204033E-01) number of electron 325.9999687 magnetization augmentation part 9.1764859 magnetization Broyden mixing: rms(total) = 0.83177E-01 rms(broyden)= 0.83082E-01 rms(prec ) = 0.91076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 2.2221 2.0522 0.4574 0.9500 0.9500 0.8129 0.8129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37754.07797260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91637856 PAW double counting = 34824.38959961 -34154.84739765 entropy T*S EENTRO = -0.02097424 eigenvalues EBANDS = -2586.36668137 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76565634 eV energy without entropy = -444.74468210 energy(sigma->0) = -444.75866493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1154431E-01 (-0.1661190E-01) number of electron 325.9999688 magnetization augmentation part 9.1269865 magnetization Broyden mixing: rms(total) = 0.11533E+00 rms(broyden)= 0.11464E+00 rms(prec ) = 0.12593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1577 2.3558 2.3558 0.8992 0.8992 0.4589 0.7853 0.7853 0.7222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37754.63670626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20546747 PAW double counting = 34785.85726915 -34116.25281576 entropy T*S EENTRO = -0.02256512 eigenvalues EBANDS = -2586.16924147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77720066 eV energy without entropy = -444.75463553 energy(sigma->0) = -444.76967895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.9788126E-02 (-0.5972140E-02) number of electron 325.9999687 magnetization augmentation part 9.1699664 magnetization Broyden mixing: rms(total) = 0.32683E-01 rms(broyden)= 0.31765E-01 rms(prec ) = 0.37358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1241 2.4271 2.4271 0.8870 0.8870 0.9111 0.9111 0.7488 0.4589 0.4589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37755.20720381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21044645 PAW double counting = 34698.93190118 -34029.28421063 entropy T*S EENTRO = -0.02350597 eigenvalues EBANDS = -2585.63623109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76741253 eV energy without entropy = -444.74390656 energy(sigma->0) = -444.75957721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.2546981E-02 (-0.7822555E-03) number of electron 325.9999687 magnetization augmentation part 9.1668755 magnetization Broyden mixing: rms(total) = 0.15190E-01 rms(broyden)= 0.15185E-01 rms(prec ) = 0.19198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 2.6833 2.2734 1.3937 0.9616 0.9616 0.8805 0.8805 0.7199 0.4723 0.4723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37754.80328673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24240986 PAW double counting = 34646.16118854 -33976.50457999 entropy T*S EENTRO = -0.02537788 eigenvalues EBANDS = -2586.08170466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76995951 eV energy without entropy = -444.74458163 energy(sigma->0) = -444.76150022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2107126E-02 (-0.2822373E-03) number of electron 325.9999687 magnetization augmentation part 9.1613120 magnetization Broyden mixing: rms(total) = 0.83465E-02 rms(broyden)= 0.82811E-02 rms(prec ) = 0.11386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 2.9130 2.3328 1.8654 0.8661 0.8661 0.9977 0.9977 0.7426 0.7426 0.4648 0.4935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37754.57473297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30272174 PAW double counting = 34632.26179723 -33962.60740456 entropy T*S EENTRO = -0.02626367 eigenvalues EBANDS = -2586.36957575 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77206664 eV energy without entropy = -444.74580296 energy(sigma->0) = -444.76331208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2035572E-02 (-0.7660466E-04) number of electron 325.9999687 magnetization augmentation part 9.1623471 magnetization Broyden mixing: rms(total) = 0.63424E-02 rms(broyden)= 0.63386E-02 rms(prec ) = 0.85454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 2.9883 2.3810 2.0028 1.0721 1.0721 0.9275 0.9275 0.8742 0.8742 0.7088 0.4651 0.4915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37753.98275532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31106813 PAW double counting = 34606.79039302 -33937.13489158 entropy T*S EENTRO = -0.02624260 eigenvalues EBANDS = -2586.97306522 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77410221 eV energy without entropy = -444.74785961 energy(sigma->0) = -444.76535468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.1915807E-02 (-0.9141561E-04) number of electron 325.9999687 magnetization augmentation part 9.1661897 magnetization Broyden mixing: rms(total) = 0.81301E-02 rms(broyden)= 0.81092E-02 rms(prec ) = 0.98214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 3.1714 2.4092 2.4092 1.1563 1.1563 0.8893 0.8893 0.9251 0.9251 0.9529 0.7286 0.4654 0.4901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37753.32476627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30560241 PAW double counting = 34600.31143368 -33930.65759499 entropy T*S EENTRO = -0.02588113 eigenvalues EBANDS = -2587.62620305 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77601802 eV energy without entropy = -444.75013688 energy(sigma->0) = -444.76739097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1933999E-02 (-0.6555176E-04) number of electron 325.9999687 magnetization augmentation part 9.1639533 magnetization Broyden mixing: rms(total) = 0.34388E-02 rms(broyden)= 0.33674E-02 rms(prec ) = 0.41932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 3.4986 2.5755 2.5755 1.1057 1.1057 1.1746 1.1746 0.8907 0.8907 0.9252 0.9252 0.7216 0.4655 0.4893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37752.53797557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30603178 PAW double counting = 34608.80117600 -33939.15124572 entropy T*S EENTRO = -0.02634969 eigenvalues EBANDS = -2588.41098016 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77795202 eV energy without entropy = -444.75160232 energy(sigma->0) = -444.76916878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1247411E-02 (-0.3187916E-04) number of electron 325.9999687 magnetization augmentation part 9.1633152 magnetization Broyden mixing: rms(total) = 0.30283E-02 rms(broyden)= 0.30239E-02 rms(prec ) = 0.33997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 4.9159 2.5437 2.5437 1.7313 1.2141 1.2141 0.9931 0.9931 0.8672 0.8672 0.8188 0.8188 0.7131 0.4655 0.4895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37752.03417652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30612849 PAW double counting = 34614.75405328 -33945.10410923 entropy T*S EENTRO = -0.02636250 eigenvalues EBANDS = -2588.91612429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77919943 eV energy without entropy = -444.75283693 energy(sigma->0) = -444.77041193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.6243197E-03 (-0.1163848E-04) number of electron 325.9999687 magnetization augmentation part 9.1629991 magnetization Broyden mixing: rms(total) = 0.31891E-02 rms(broyden)= 0.31858E-02 rms(prec ) = 0.34893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 5.6072 2.8938 2.2506 2.2506 1.1558 1.1558 0.8949 0.8949 1.0470 1.0470 0.8994 0.8994 0.9047 0.7195 0.4655 0.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37751.60475130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30328975 PAW double counting = 34614.56808615 -33944.91521820 entropy T*S EENTRO = -0.02645112 eigenvalues EBANDS = -2589.34617037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77982375 eV energy without entropy = -444.75337263 energy(sigma->0) = -444.77100671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1957482E-03 (-0.4836207E-05) number of electron 325.9999687 magnetization augmentation part 9.1638308 magnetization Broyden mixing: rms(total) = 0.82542E-03 rms(broyden)= 0.80379E-03 rms(prec ) = 0.94748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 6.4083 2.8610 2.2426 2.2426 1.3383 1.3383 1.0475 1.0475 0.8883 0.8883 0.9455 0.9455 0.8472 0.8472 0.7190 0.4894 0.4655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37751.43328697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30004496 PAW double counting = 34614.67346847 -33945.01998740 entropy T*S EENTRO = -0.02635784 eigenvalues EBANDS = -2589.51529206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78001949 eV energy without entropy = -444.75366166 energy(sigma->0) = -444.77123355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1512 total energy-change (2. order) :-0.1027281E-03 (-0.2529825E-05) number of electron 325.9999687 magnetization augmentation part 9.1641584 magnetization Broyden mixing: rms(total) = 0.10666E-02 rms(broyden)= 0.10630E-02 rms(prec ) = 0.11721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 6.9841 2.8350 2.3525 2.3525 1.4074 1.4074 1.1274 1.1274 0.8934 0.8934 0.9895 0.9895 0.4655 0.4894 0.8875 0.8875 0.7138 0.8056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37751.33323986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29958932 PAW double counting = 34613.45968274 -33943.80614233 entropy T*S EENTRO = -0.02633808 eigenvalues EBANDS = -2589.61506536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78012222 eV energy without entropy = -444.75378415 energy(sigma->0) = -444.77134286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6863956E-04 (-0.4578864E-06) number of electron 325.9999687 magnetization augmentation part 9.1641306 magnetization Broyden mixing: rms(total) = 0.86922E-03 rms(broyden)= 0.86905E-03 rms(prec ) = 0.96088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 7.2217 3.0148 2.5624 2.5624 1.6687 1.2978 1.2978 1.1347 1.1347 0.8919 0.8919 0.9797 0.9797 0.4655 0.4894 0.8486 0.8486 0.7206 0.7642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37751.25433822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29909215 PAW double counting = 34613.22193300 -33943.56805251 entropy T*S EENTRO = -0.02634323 eigenvalues EBANDS = -2589.69387340 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78019086 eV energy without entropy = -444.75384763 energy(sigma->0) = -444.77140978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.5749733E-04 (-0.9971188E-06) number of electron 325.9999687 magnetization augmentation part 9.1640133 magnetization Broyden mixing: rms(total) = 0.62523E-03 rms(broyden)= 0.62455E-03 rms(prec ) = 0.67027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5618 7.5287 2.9128 2.8111 2.2032 1.9259 1.4177 1.4177 1.0767 1.0767 0.8857 0.8857 0.9643 0.9643 0.4655 0.4894 0.8965 0.8965 0.9309 0.7121 0.7742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37751.17306693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29916925 PAW double counting = 34613.93818837 -33944.28437433 entropy T*S EENTRO = -0.02635511 eigenvalues EBANDS = -2589.77520096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78024836 eV energy without entropy = -444.75389325 energy(sigma->0) = -444.77146332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1191597E-04 (-0.2037787E-06) number of electron 325.9999687 magnetization augmentation part 9.1638972 magnetization Broyden mixing: rms(total) = 0.28251E-03 rms(broyden)= 0.28129E-03 rms(prec ) = 0.30882E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5732 7.5502 3.5637 2.6897 2.0363 2.0363 1.5359 1.5359 1.1361 1.1361 0.8890 0.8890 0.9646 0.9646 0.9590 0.9590 0.4655 0.4894 0.8598 0.8598 0.7149 0.8031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37751.14840747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29962648 PAW double counting = 34614.35770447 -33944.70454806 entropy T*S EENTRO = -0.02636055 eigenvalues EBANDS = -2589.79966648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78026027 eV energy without entropy = -444.75389972 energy(sigma->0) = -444.77147342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1251345E-04 (-0.3765646E-06) number of electron 325.9999687 magnetization augmentation part 9.1637418 magnetization Broyden mixing: rms(total) = 0.40977E-03 rms(broyden)= 0.40802E-03 rms(prec ) = 0.45258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 7.6635 3.8563 2.6525 2.1701 1.8540 1.5036 1.5036 1.0848 1.0848 1.2541 1.2541 0.8907 0.8907 0.9811 0.9811 0.4655 0.4894 0.8729 0.8729 0.8157 0.8157 0.7161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37751.10964186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29943062 PAW double counting = 34614.45943706 -33944.80656550 entropy T*S EENTRO = -0.02637382 eigenvalues EBANDS = -2589.83795064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78027279 eV energy without entropy = -444.75389897 energy(sigma->0) = -444.77148151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4817881E-05 (-0.7347143E-07) number of electron 325.9999687 magnetization augmentation part 9.1637418 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23054.35951714 -Hartree energ DENC = -37751.08813295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29916787 PAW double counting = 34614.15998849 -33944.50682662 entropy T*S EENTRO = -0.02637042 eigenvalues EBANDS = -2589.85949533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78027761 eV energy without entropy = -444.75390719 energy(sigma->0) = -444.77148747 -------------------------------------------------------------------------------------------------------- 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 -89.5929 2 -89.6304 3 -89.5933 4 -89.6133 5 -89.8152 6 -89.7886 7 -89.4837 8 -89.9411 9 -89.4909 10 -89.9342 11 -91.1991 12 -89.5679 13 -89.6156 14 -89.5782 15 -89.6657 16 -89.7413 17 -89.7701 18 -89.5845 19 -89.9278 20 -89.5914 21 -89.9365 22 -89.5901 23 -89.6494 24 -89.5927 25 -89.5971 26 -89.9596 27 -89.7899 28 -89.4510 29 -89.9440 30 -89.4765 31 -89.9357 32 -89.5733 33 -89.6155 34 -89.5764 35 -89.6627 36 -89.6969 37 -89.9643 38 -89.6272 39 -89.9268 40 -89.6462 41 -89.9397 42 -91.1428 43 -76.7642 44 -76.6324 45 -76.7302 46 -76.7337 47 -76.5232 48 -76.3789 49 -76.7318 50 -76.7316 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13.60915 3.32527 0.011186 0.030633 0.035238 6.49559 11.61561 0.71689 0.029980 -0.015292 -0.006753 6.47577 5.81190 4.79010 0.004315 -0.004746 0.014491 0.76047 11.60974 2.08298 0.007859 0.008595 -0.031536 0.72746 5.79294 3.40356 0.000970 -0.005651 -0.013838 2.53745 16.64896 5.66527 -0.356692 -0.337573 -0.447269 6.50582 7.79607 6.12025 0.002874 -0.003433 0.009036 6.50775 9.72433 10.17754 0.001540 -0.006309 -0.020420 0.75680 7.81329 7.52082 0.002743 -0.014982 -0.008346 0.76453 9.79420 8.80574 -0.003246 -0.019293 0.046407 6.50772 13.60120 10.28672 0.047641 0.067674 -0.041946 0.75931 13.70352 8.93901 0.058492 0.019821 -0.065577 6.51783 11.75243 6.08824 -0.003476 0.005156 0.008173 6.47608 5.79213 10.21433 0.002175 -0.005019 0.011631 0.76288 11.76967 7.48922 -0.012826 0.174421 0.101785 0.72940 5.81725 8.83277 0.001454 -0.011505 -0.012839 2.67159 7.78343 0.68391 0.004650 0.000091 0.003332 2.67719 9.74452 4.80999 0.002476 0.029577 -0.020121 4.58793 7.78640 2.08789 0.000092 -0.000846 0.002881 4.59531 9.71474 3.44481 0.003588 -0.032249 0.034424 2.70378 13.65542 4.69139 0.074614 0.086538 0.035687 4.64772 13.65733 3.35874 -0.012313 0.013981 0.009122 2.69563 11.61297 0.73136 -0.015143 0.007570 -0.003955 2.64364 5.80534 4.78817 0.000150 0.000421 0.018197 4.60377 11.64021 2.12541 0.005448 -0.038364 -0.082736 4.56005 5.79853 3.40400 0.002351 0.001359 -0.016652 2.66998 7.78907 6.11978 0.002038 0.001955 0.002285 2.68193 9.72599 10.18226 -0.002150 0.004737 -0.009642 4.58786 7.80222 7.51317 0.001171 0.001887 -0.003444 4.59432 9.77722 8.80198 0.001579 0.009577 0.021614 2.68535 13.59447 10.30308 -0.135992 -0.005044 0.016634 4.58387 13.67571 8.92830 -0.070376 -0.024543 -0.036034 2.68509 11.73029 6.09972 -0.024504 0.076640 0.016880 2.64447 5.79209 10.21569 0.001318 -0.004085 0.015256 4.60292 11.76289 7.49324 0.002091 0.016820 0.023174 4.55980 5.81114 8.83211 0.002147 -0.007212 -0.013074 4.63753 16.71289 8.04032 0.093923 0.006167 -0.050196 2.69850 15.02656 5.64557 -0.035852 0.108512 -0.088160 0.85932 14.93447 2.28681 0.006070 0.017649 0.040799 2.55983 4.50543 5.86251 0.001197 0.006064 -0.010216 0.64205 4.48395 2.34017 0.000080 0.000866 0.009884 2.77823 14.91818 0.50265 0.060206 -0.004438 -0.022604 0.96640 15.19388 8.27263 -0.066924 0.597405 -0.399403 2.55889 4.48635 0.44556 -0.000232 0.000238 -0.010507 0.64467 4.53164 7.74170 0.000058 -0.003237 0.009577 6.55941 15.04015 5.73492 -0.094928 -0.068312 0.018078 4.70918 14.95145 2.28295 0.002570 -0.000841 0.072678 6.39019 4.51383 5.86646 0.000521 0.001943 -0.009086 4.47624 4.49039 2.33933 -0.000061 0.004112 0.011837 6.60826 14.93364 0.47699 -0.019699 0.003035 -0.005531 4.53378 15.08869 8.04555 0.032905 0.195625 0.032111 6.39135 4.48689 0.44468 -0.000493 0.002389 -0.010737 4.47482 4.52293 7.74425 0.000518 -0.001206 0.010005 0.09584 15.03461 1.63303 -0.021877 -0.022144 -0.012855 7.15089 4.43040 6.51838 0.002958 0.006736 0.000734 1.40119 4.39475 1.68892 0.001920 0.005841 -0.001593 2.01128 15.03366 1.14972 -0.002238 -0.012130 -0.011703 0.38686 15.84840 7.80648 0.180420 -0.793959 0.539196 7.14996 4.39807 1.09684 0.001955 0.004630 -0.000048 1.40700 4.44050 7.09281 0.001827 0.004117 -0.001836 7.25025 15.72972 5.69169 -0.019981 0.050267 -0.132515 3.93768 15.04609 1.63407 -0.025098 -0.030142 0.027615 3.31933 4.42055 6.51522 0.004588 0.008634 -0.000712 5.23476 4.40035 1.68730 0.001834 0.008273 0.000852 5.84699 15.03527 1.13412 -0.027228 0.027726 0.023037 3.31815 4.39827 1.09683 0.001266 0.006432 0.001896 5.23652 4.43635 7.09378 0.002878 0.003428 -0.001358 3.36907 18.93947 7.04116 -0.374194 2.422943 0.653928 3.60749 17.37505 6.79105 0.374741 0.274133 -0.385318 6.15842 17.14999 7.80543 -0.202161 0.004692 0.038237 2.61230 17.18796 4.16489 -0.138850 -0.122642 0.334165 4.20841 17.24466 9.49053 0.064600 -0.030803 -0.524733 0.99025 16.91496 6.12548 0.412750 0.109114 -0.186199 3.27583 19.94206 7.25590 -0.034385 -1.757745 -0.125862 4.39561 18.36936 5.58202 0.250916 -0.973252 0.596644 ----------------------------------------------------------------------------------- total drift: 0.064797 -0.024789 0.016865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.7802776061 eV energy without entropy= -444.7539071902 energy(sigma->0) = -444.77148747 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.706 2 0.723 0.928 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.923 0.161 1.788 6 0.708 0.931 0.152 1.791 7 0.725 0.940 0.060 1.725 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.624 0.934 0.466 2.023 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.723 0.921 0.060 1.705 16 0.710 0.931 0.151 1.792 17 0.703 0.916 0.169 1.789 18 0.725 0.923 0.056 1.704 19 0.706 0.918 0.148 1.772 20 0.725 0.917 0.055 1.697 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.719 26 0.706 0.912 0.157 1.775 27 0.709 0.924 0.151 1.783 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.940 0.059 1.725 31 0.706 0.916 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.706 36 0.709 0.929 0.151 1.790 37 0.705 0.913 0.158 1.776 38 0.724 0.923 0.056 1.703 39 0.706 0.918 0.148 1.772 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.148 1.770 42 0.620 0.935 0.472 2.027 43 1.237 2.965 0.005 4.208 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 2.936 0.009 4.192 48 1.237 2.952 0.008 4.197 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.934 0.009 4.190 56 1.237 2.965 0.005 4.208 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 0.137 0.006 0.000 0.143 63 0.142 0.005 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.154 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 0.122 0.005 0.000 0.128 74 1.003 2.043 0.009 3.056 75 1.474 3.750 0.005 5.229 76 1.476 3.744 0.006 5.226 77 1.476 3.740 0.006 5.222 78 1.472 3.750 0.005 5.227 79 1.472 3.723 0.006 5.201 80 1.501 3.583 0.003 5.088 -------------------------------------------------- tot 61.78 110.29 4.96 177.04 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): 787.138 User time (sec): 785.406 System time (sec): 1.732 Elapsed time (sec): 787.238 Maximum memory used (kb): 1585452. Average memory used (kb): N/A Minor page faults: 170578 Major page faults: 0 Voluntary context switches: 8668