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 10:40:01 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38 6 0.103 0.538 0.306- 44 1.68 26 2.35 9 2.35 5 2.35 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.339 0.658 0.522- 76 1.62 78 1.65 43 1.68 74 1.74 80 2.01 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.38 17 0.102 0.540 0.824- 48 1.69 16 2.35 36 2.37 20 2.37 18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 17 2.37 18 2.37 38 2.38 15 2.38 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.539 0.433- 43 1.68 6 2.35 27 2.36 38 2.37 27 0.607 0.541 0.312- 52 1.69 26 2.36 5 2.36 30 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.37 37 2.37 37 0.600 0.541 0.821- 56 1.65 36 2.37 16 2.38 40 2.39 38 0.351 0.463 0.562- 23 2.36 40 2.37 26 2.37 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.601 0.660 0.745- 75 1.59 77 1.59 56 1.62 74 1.72 43 0.338 0.592 0.526- 11 1.68 26 1.68 44 0.113 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 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.114 0.603 0.773- 63 0.95 17 1.69 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.865 0.593 0.535- 66 0.98 5 1.66 52 0.616 0.591 0.209- 67 1.02 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.68 56 0.594 0.596 0.742- 42 1.62 37 1.65 57 0.834 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.082 0.627 0.710- 48 0.95 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.531- 51 0.98 67 0.514 0.595 0.150- 52 1.02 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.751 0.648- 79 0.91 74 0.454 0.687 0.642- 42 1.72 11 1.74 75 0.796 0.679 0.721- 42 1.59 76 0.297 0.681 0.385- 11 1.62 77 0.544 0.681 0.877- 42 1.59 78 0.139 0.665 0.576- 11 1.65 79 0.435 0.786 0.661- 73 0.91 80 0.566 0.694 0.482- 11 2.01 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) 0.849125920 0.307715520 0.062721600 0.849723100 0.385300790 0.444394590 0.099040670 0.307472560 0.192437690 0.099257910 0.383476020 0.317657420 0.859115640 0.542156610 0.437325790 0.102865130 0.537545630 0.305973830 0.847317490 0.459002740 0.066414650 0.845483110 0.229804280 0.442077150 0.099272020 0.458545590 0.192096710 0.095284000 0.229050570 0.313888220 0.338569240 0.658157820 0.521886090 0.849670020 0.308092570 0.564997850 0.849323370 0.384411720 0.938982980 0.099336140 0.309165810 0.694331220 0.100308070 0.387653110 0.812879060 0.851746470 0.537291440 0.949657390 0.101916790 0.539787060 0.824440400 0.851087140 0.464286900 0.560849360 0.845503840 0.229040240 0.942489660 0.100606460 0.465871240 0.690731510 0.095629030 0.230163570 0.815030100 0.349157150 0.307735730 0.062861230 0.349880790 0.384702690 0.443538750 0.599211690 0.307912060 0.192381340 0.600250600 0.384004380 0.317809560 0.350836110 0.539088640 0.433207330 0.606598220 0.541156580 0.312378770 0.353148970 0.458781790 0.068332620 0.345214600 0.229473940 0.441931240 0.601470790 0.460880710 0.198679710 0.595408940 0.229424290 0.314053260 0.348740130 0.307721370 0.564881760 0.350841470 0.384507300 0.939517380 0.599126440 0.308460340 0.693307390 0.599989560 0.386541890 0.812128820 0.352388700 0.536943730 0.951917050 0.600185850 0.540685590 0.821417290 0.351043000 0.463105560 0.561593070 0.345608080 0.229057260 0.942634980 0.601064120 0.464758660 0.690842710 0.595478870 0.229798440 0.814847410 0.601049540 0.660427180 0.744591320 0.338177590 0.592020600 0.525718950 0.112899610 0.589656760 0.209653090 0.334440510 0.177992700 0.540580840 0.084185360 0.177315600 0.215964140 0.363195540 0.589451720 0.046599240 0.113615290 0.602901500 0.773378810 0.334420030 0.177532490 0.041071590 0.084613870 0.179531870 0.714100550 0.865045820 0.592570690 0.535421590 0.616491130 0.590922600 0.209359180 0.834230770 0.178436130 0.541009090 0.584593760 0.177769340 0.215887430 0.862226120 0.590044470 0.043769360 0.593710720 0.596370700 0.742273540 0.834477370 0.177523270 0.040937200 0.584358470 0.178969870 0.714451880 0.012739860 0.594045730 0.149605170 0.933432860 0.175173270 0.601206010 0.183190010 0.173791570 0.155827270 0.262760620 0.593907370 0.106759360 0.082472120 0.627364710 0.710047290 0.933444550 0.173965030 0.101117570 0.184093610 0.175799600 0.654263190 0.950704810 0.621450310 0.531248350 0.514444780 0.594976990 0.150351000 0.433465450 0.174665790 0.600868390 0.683576620 0.174186010 0.155739460 0.763093420 0.593990740 0.105266360 0.433460870 0.174048590 0.101195750 0.683701720 0.175506270 0.654398280 0.442714850 0.750690260 0.648045680 0.454475740 0.687249280 0.641843290 0.795670200 0.679009940 0.720790810 0.296652890 0.680574100 0.384986510 0.544305970 0.680685380 0.877446730 0.139192800 0.665048250 0.575903660 0.435184050 0.786192540 0.661259700 0.565707790 0.693942310 0.481788770 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) 0.84912592 0.30771552 0.06272160 0.84972310 0.38530079 0.44439459 0.09904067 0.30747256 0.19243769 0.09925791 0.38347602 0.31765742 0.85911564 0.54215661 0.43732579 0.10286513 0.53754563 0.30597383 0.84731749 0.45900274 0.06641465 0.84548311 0.22980428 0.44207715 0.09927202 0.45854559 0.19209671 0.09528400 0.22905057 0.31388822 0.33856924 0.65815782 0.52188609 0.84967002 0.30809257 0.56499785 0.84932337 0.38441172 0.93898298 0.09933614 0.30916581 0.69433122 0.10030807 0.38765311 0.81287906 0.85174647 0.53729144 0.94965739 0.10191679 0.53978706 0.82444040 0.85108714 0.46428690 0.56084936 0.84550384 0.22904024 0.94248966 0.10060646 0.46587124 0.69073151 0.09562903 0.23016357 0.81503010 0.34915715 0.30773573 0.06286123 0.34988079 0.38470269 0.44353875 0.59921169 0.30791206 0.19238134 0.60025060 0.38400438 0.31780956 0.35083611 0.53908864 0.43320733 0.60659822 0.54115658 0.31237877 0.35314897 0.45878179 0.06833262 0.34521460 0.22947394 0.44193124 0.60147079 0.46088071 0.19867971 0.59540894 0.22942429 0.31405326 0.34874013 0.30772137 0.56488176 0.35084147 0.38450730 0.93951738 0.59912644 0.30846034 0.69330739 0.59998956 0.38654189 0.81212882 0.35238870 0.53694373 0.95191705 0.60018585 0.54068559 0.82141729 0.35104300 0.46310556 0.56159307 0.34560808 0.22905726 0.94263498 0.60106412 0.46475866 0.69084271 0.59547887 0.22979844 0.81484741 0.60104954 0.66042718 0.74459132 0.33817759 0.59202060 0.52571895 0.11289961 0.58965676 0.20965309 0.33444051 0.17799270 0.54058084 0.08418536 0.17731560 0.21596414 0.36319554 0.58945172 0.04659924 0.11361529 0.60290150 0.77337881 0.33442003 0.17753249 0.04107159 0.08461387 0.17953187 0.71410055 0.86504582 0.59257069 0.53542159 0.61649113 0.59092260 0.20935918 0.83423077 0.17843613 0.54100909 0.58459376 0.17776934 0.21588743 0.86222612 0.59004447 0.04376936 0.59371072 0.59637070 0.74227354 0.83447737 0.17752327 0.04093720 0.58435847 0.17896987 0.71445188 0.01273986 0.59404573 0.14960517 0.93343286 0.17517327 0.60120601 0.18319001 0.17379157 0.15582727 0.26276062 0.59390737 0.10675936 0.08247212 0.62736471 0.71004729 0.93344455 0.17396503 0.10111757 0.18409361 0.17579960 0.65426319 0.95070481 0.62145031 0.53124835 0.51444478 0.59497699 0.15035100 0.43346545 0.17466579 0.60086839 0.68357662 0.17418601 0.15573946 0.76309342 0.59399074 0.10526636 0.43346087 0.17404859 0.10119575 0.68370172 0.17550627 0.65439828 0.44271485 0.75069026 0.64804568 0.45447574 0.68724928 0.64184329 0.79567020 0.67900994 0.72079081 0.29665289 0.68057410 0.38498651 0.54430597 0.68068538 0.87744673 0.13919280 0.66504825 0.57590366 0.43518405 0.78619254 0.66125970 0.56570779 0.69394231 0.48178877 position of ions in cartesian coordinates (Angst): 6.50693684 7.79326480 0.67973029 6.51151309 9.75820487 4.81601971 0.75895856 7.78711155 2.08549728 0.76062329 9.71199038 3.44253605 6.58348906 13.73076674 4.73941329 0.78826578 13.61398813 3.31591795 6.49307866 11.62479519 0.71975283 6.47902162 5.82006916 4.79090501 0.76073142 11.61321732 2.08180199 0.73017082 5.80098055 3.40168825 2.59448994 16.66863658 5.65581525 6.51110633 7.80281405 6.12302860 6.50844992 9.73568810 10.17600269 0.76122277 7.82999514 7.52464796 0.76867077 9.81778019 8.80938172 6.52701837 13.60755047 10.29168405 0.78099855 13.67075504 8.93467497 6.52196586 11.75862289 6.07807034 6.47918048 5.80071893 10.21400549 0.77095736 11.79874820 7.48563696 0.73281482 5.82916861 8.83269310 2.67562616 7.79377665 0.68124349 2.68117148 9.74305727 4.80674475 4.59181910 7.79824241 2.08488660 4.59978037 9.72537173 3.44418483 2.68849219 13.65306671 4.69478047 4.64842282 13.70543978 3.38532995 2.70621587 11.61919937 0.74053837 2.64541400 5.81170290 4.78932375 4.60913081 11.67235704 2.15314367 4.56267825 5.81044545 3.40347683 2.67243049 7.79341296 6.12177050 2.68853327 9.73810878 10.18179412 4.59116582 7.81212826 7.51355245 4.59778000 9.78963721 8.80125118 2.70038985 13.59874429 10.31617257 4.59928419 13.69351139 8.90191274 2.69007761 11.72870403 6.08613011 2.64842928 5.80114998 10.21558036 4.60601446 11.77057077 7.48684207 4.56321413 5.81992125 8.83071324 4.60590273 16.72611085 8.06932973 2.59148869 14.99363212 5.69735295 0.86516100 14.93376504 2.27206505 2.56285107 4.50787872 5.85841511 0.64512083 4.49073035 2.34045954 2.78320374 14.92857215 0.50500808 0.87064533 15.26920397 8.38130724 2.56269413 4.49622335 0.44510350 0.64840455 4.54686005 7.73889333 6.62893262 15.00756381 5.80250298 4.72423318 14.96582395 2.26887987 6.39279381 4.51910912 5.86305617 4.47980044 4.50222186 2.33962821 6.60732498 14.94358426 0.47433993 4.54966462 15.10380362 8.04421134 6.39468353 4.49598984 0.44364708 4.47799739 4.53262672 7.74270078 0.09762682 15.04492097 1.62131012 7.15298935 4.43647327 6.51542584 1.40380337 4.40148006 1.68874064 2.01356091 15.04141683 1.15697894 0.63199210 15.88876412 7.69496709 7.15307893 4.40587314 1.09583740 1.41072774 4.45233583 7.09042030 7.28534603 15.73897484 5.75727649 3.94224179 15.06850624 1.62939288 3.32168909 4.42362073 6.51176697 5.23831600 4.41146973 1.68778902 5.84766119 15.04352828 1.14079891 3.32165399 4.40798940 1.09668465 5.23927465 4.44490690 7.09188430 3.39256817 19.01213166 7.02303953 3.48269304 17.40541272 6.95582261 6.09730031 17.19674154 7.81139741 2.27328076 17.23635577 4.17219891 4.17107108 17.23917407 9.50911835 1.06664835 16.84314499 6.24121770 3.33485889 19.91126951 7.16624330 4.33507537 17.57492173 5.22127017 -------------------------------------------------------------------------------------------------------- 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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 2363 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2102772E+04 (-0.1160259E+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 = 23658.32527188 -Hartree energ DENC = -37835.88885232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13243626 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02168997 eigenvalues EBANDS = -529.90619145 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.77170723 eV energy without entropy = 2102.75001726 energy(sigma->0) = 2102.76447724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239885E+04 (-0.2152867E+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 = 23658.32527188 -Hartree energ DENC = -37835.88885232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13243626 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00192991 eigenvalues EBANDS = -2769.77106823 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.11292961 eV energy without entropy = -137.11485953 energy(sigma->0) = -137.11357292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3266232E+03 (-0.3219895E+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 = 23658.32527188 -Hartree energ DENC = -37835.88885232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13243626 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02872641 eigenvalues EBANDS = -3096.36358175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.73609946 eV energy without entropy = -463.70737305 energy(sigma->0) = -463.72652399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1311549E+02 (-0.1306716E+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 = 23658.32527188 -Hartree energ DENC = -37835.88885232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13243626 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02977231 eigenvalues EBANDS = -3109.47802382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.85158743 eV energy without entropy = -476.82181512 energy(sigma->0) = -476.84166333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4642965E+00 (-0.4640119E+00) number of electron 325.9999877 magnetization augmentation part 12.2589730 magnetization Broyden mixing: rms(total) = 0.42768E+01 rms(broyden)= 0.42734E+01 rms(prec ) = 0.44731E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -37835.88885232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13243626 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02979814 eigenvalues EBANDS = -3109.94229453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.31588396 eV energy without entropy = -477.28608583 energy(sigma->0) = -477.30595125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2946399E+02 (-0.1481859E+02) number of electron 325.9999869 magnetization augmentation part 9.3667014 magnetization Broyden mixing: rms(total) = 0.27211E+01 rms(broyden)= 0.27185E+01 rms(prec ) = 0.27754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8895 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38243.67944292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.66084780 PAW double counting = 19855.05761973 -19186.23097893 entropy T*S EENTRO = 0.02766197 eigenvalues EBANDS = -2692.89475082 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.85189708 eV energy without entropy = -447.87955906 energy(sigma->0) = -447.86111774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2636368E+01 (-0.2589132E+01) number of electron 325.9999886 magnetization augmentation part 8.8956190 magnetization Broyden mixing: rms(total) = 0.12518E+01 rms(broyden)= 0.12515E+01 rms(prec ) = 0.12796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 1.0837 1.0837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38284.68464074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.25619271 PAW double counting = 26675.92583371 -26006.88906680 entropy T*S EENTRO = -0.03061233 eigenvalues EBANDS = -2653.00038207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.21552944 eV energy without entropy = -445.18491710 energy(sigma->0) = -445.20532532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.2792835E+00 (-0.5915117E+00) number of electron 325.9999897 magnetization augmentation part 9.3900903 magnetization Broyden mixing: rms(total) = 0.75214E+00 rms(broyden)= 0.74956E+00 rms(prec ) = 0.82618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 1.8488 0.8783 0.8783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38291.68717115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.02530055 PAW double counting = 30600.99828287 -29931.37513101 entropy T*S EENTRO = -0.05178204 eigenvalues EBANDS = -2648.05289128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.93624598 eV energy without entropy = -444.88446394 energy(sigma->0) = -444.91898530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) :-0.1697539E+01 (-0.3037118E+01) number of electron 325.9999873 magnetization augmentation part 9.0353768 magnetization Broyden mixing: rms(total) = 0.71771E+00 rms(broyden)= 0.71393E+00 rms(prec ) = 0.78692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 2.1509 0.8955 0.8955 0.4671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38332.78327213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.17372410 PAW double counting = 33410.99713344 -32741.89697813 entropy T*S EENTRO = 0.01437880 eigenvalues EBANDS = -2612.34591759 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.63378542 eV energy without entropy = -446.64816422 energy(sigma->0) = -446.63857835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.9507204E+00 (-0.1305718E+00) number of electron 325.9999874 magnetization augmentation part 9.0104416 magnetization Broyden mixing: rms(total) = 0.58343E+00 rms(broyden)= 0.58324E+00 rms(prec ) = 0.65025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 2.2875 1.0847 1.0847 0.6898 0.6898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38343.74581536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12006658 PAW double counting = 34309.26509265 -33640.08683750 entropy T*S EENTRO = 0.00368774 eigenvalues EBANDS = -2601.44640523 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68306503 eV energy without entropy = -445.68675277 energy(sigma->0) = -445.68429428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) : 0.1020155E+01 (-0.1932400E+00) number of electron 325.9999883 magnetization augmentation part 9.1790984 magnetization Broyden mixing: rms(total) = 0.98743E-01 rms(broyden)= 0.96012E-01 rms(prec ) = 0.10645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 2.4424 1.0962 1.0962 0.7058 0.7058 0.6560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38344.95406378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05356792 PAW double counting = 34288.25185391 -33618.70602623 entropy T*S EENTRO = -0.02697222 eigenvalues EBANDS = -2599.48841532 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66290963 eV energy without entropy = -444.63593742 energy(sigma->0) = -444.65391889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4433465E-01 (-0.3837651E-01) number of electron 325.9999885 magnetization augmentation part 9.2260988 magnetization Broyden mixing: rms(total) = 0.91102E-01 rms(broyden)= 0.90383E-01 rms(prec ) = 0.94279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0854 2.4262 1.1077 1.1077 0.7849 0.7849 0.6930 0.6930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38349.11280975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37880244 PAW double counting = 34460.59290888 -33791.04210082 entropy T*S EENTRO = -0.03960469 eigenvalues EBANDS = -2595.69158643 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70724429 eV energy without entropy = -444.66763960 energy(sigma->0) = -444.69404272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.1863503E-01 (-0.2452364E-02) number of electron 325.9999888 magnetization augmentation part 9.2649719 magnetization Broyden mixing: rms(total) = 0.17463E+00 rms(broyden)= 0.17400E+00 rms(prec ) = 0.19368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1453 2.5358 1.5607 0.9061 0.9061 0.9584 0.9584 0.6686 0.6686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38350.57225169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44516925 PAW double counting = 34477.66352445 -33808.11473844 entropy T*S EENTRO = -0.05912054 eigenvalues EBANDS = -2594.29560844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72587932 eV energy without entropy = -444.66675878 energy(sigma->0) = -444.70617247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.4126449E-01 (-0.3551269E-01) number of electron 325.9999880 magnetization augmentation part 9.1271866 magnetization Broyden mixing: rms(total) = 0.21738E+00 rms(broyden)= 0.21520E+00 rms(prec ) = 0.24915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 2.4652 2.2727 0.9894 0.9894 0.7931 0.7931 0.7943 0.7943 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38353.67020350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77148467 PAW double counting = 34601.75604129 -33932.27213692 entropy T*S EENTRO = -0.02173962 eigenvalues EBANDS = -2591.53773582 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76714381 eV energy without entropy = -444.74540419 energy(sigma->0) = -444.75989727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2929028E-01 (-0.2972304E-02) number of electron 325.9999881 magnetization augmentation part 9.1363122 magnetization Broyden mixing: rms(total) = 0.16770E+00 rms(broyden)= 0.16770E+00 rms(prec ) = 0.19136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 2.6682 2.4010 0.7627 0.7627 1.0190 1.0190 0.8288 0.8288 0.5566 0.5566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38355.31064301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82885176 PAW double counting = 34589.00456291 -33919.51849762 entropy T*S EENTRO = -0.02214016 eigenvalues EBANDS = -2589.92713350 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73785353 eV energy without entropy = -444.71571337 energy(sigma->0) = -444.73047348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2300856E-01 (-0.3332557E-02) number of electron 325.9999882 magnetization augmentation part 9.1649673 magnetization Broyden mixing: rms(total) = 0.97783E-01 rms(broyden)= 0.97569E-01 rms(prec ) = 0.11062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 2.6546 2.4195 0.8699 0.8699 1.0330 1.0330 0.8090 0.8090 0.7646 0.5997 0.5694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38355.73560846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82867536 PAW double counting = 34565.68387123 -33896.16701491 entropy T*S EENTRO = -0.02240004 eigenvalues EBANDS = -2589.50951424 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71484497 eV energy without entropy = -444.69244492 energy(sigma->0) = -444.70737829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.2965771E-02 (-0.1670106E-02) number of electron 325.9999884 magnetization augmentation part 9.2011101 magnetization Broyden mixing: rms(total) = 0.15736E-01 rms(broyden)= 0.12347E-01 rms(prec ) = 0.14166E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 2.7117 2.5216 0.8971 0.8971 0.7860 0.7860 1.0334 1.0334 0.8281 0.8281 0.6694 0.5349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.03403646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81483344 PAW double counting = 34539.81521226 -33870.28149123 entropy T*S EENTRO = -0.03821056 eigenvalues EBANDS = -2589.19533273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71187920 eV energy without entropy = -444.67366863 energy(sigma->0) = -444.69914234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3647725E-02 (-0.3688271E-03) number of electron 325.9999885 magnetization augmentation part 9.2072414 magnetization Broyden mixing: rms(total) = 0.16928E-01 rms(broyden)= 0.16650E-01 rms(prec ) = 0.19445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 2.6294 2.6294 0.8943 0.8943 0.8293 0.8293 1.1024 0.9485 0.9485 0.8123 0.8123 0.5107 0.5107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.19257219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80945275 PAW double counting = 34521.97015505 -33852.43552897 entropy T*S EENTRO = -0.04006647 eigenvalues EBANDS = -2589.03411317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71552692 eV energy without entropy = -444.67546045 energy(sigma->0) = -444.70217143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1785992E-02 (-0.1097630E-03) number of electron 325.9999885 magnetization augmentation part 9.2174909 magnetization Broyden mixing: rms(total) = 0.35304E-01 rms(broyden)= 0.35216E-01 rms(prec ) = 0.40718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 2.9627 2.4681 1.1417 1.1417 0.9307 0.9307 1.0659 1.0659 0.8120 0.8120 0.7786 0.6257 0.6257 0.5113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.30690001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80336298 PAW double counting = 34505.92517280 -33836.38948943 entropy T*S EENTRO = -0.04366590 eigenvalues EBANDS = -2588.91293944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71731291 eV energy without entropy = -444.67364701 energy(sigma->0) = -444.70275761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.8505414E-04 (-0.7701582E-04) number of electron 325.9999884 magnetization augmentation part 9.2059604 magnetization Broyden mixing: rms(total) = 0.53237E-02 rms(broyden)= 0.46437E-02 rms(prec ) = 0.64215E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1845 3.3572 2.4761 1.9277 0.9104 0.9104 0.8137 0.8137 1.0560 1.0560 1.0394 1.0394 0.6853 0.5990 0.5990 0.4847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.70608688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83281868 PAW double counting = 34513.65669476 -33844.13067894 entropy T*S EENTRO = -0.03771778 eigenvalues EBANDS = -2588.53957389 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71739797 eV energy without entropy = -444.67968019 energy(sigma->0) = -444.70482537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2344398E-02 (-0.4980733E-04) number of electron 325.9999885 magnetization augmentation part 9.2069740 magnetization Broyden mixing: rms(total) = 0.89300E-02 rms(broyden)= 0.89292E-02 rms(prec ) = 0.10410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1738 3.1851 2.5072 2.5072 0.9268 0.9268 0.8291 0.8291 0.9873 0.9873 0.9815 0.9815 0.8117 0.6255 0.6255 0.5950 0.4737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38357.04360419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84651269 PAW double counting = 34511.74264469 -33842.22198161 entropy T*S EENTRO = -0.03887809 eigenvalues EBANDS = -2588.21158195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.71974237 eV energy without entropy = -444.68086428 energy(sigma->0) = -444.70678300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5140867E-03 (-0.1436078E-04) number of electron 325.9999884 magnetization augmentation part 9.2056321 magnetization Broyden mixing: rms(total) = 0.52782E-02 rms(broyden)= 0.52604E-02 rms(prec ) = 0.61153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 3.1634 2.5789 2.4420 0.9408 0.9408 1.0090 1.0090 0.9397 0.9397 0.8057 0.8057 0.8739 0.8739 0.6746 0.5594 0.5594 0.4774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.95455888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84229406 PAW double counting = 34510.31451023 -33840.79196177 entropy T*S EENTRO = -0.03811578 eigenvalues EBANDS = -2588.29957039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72025645 eV energy without entropy = -444.68214068 energy(sigma->0) = -444.70755120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.6156534E-03 (-0.1700517E-04) number of electron 325.9999885 magnetization augmentation part 9.2075228 magnetization Broyden mixing: rms(total) = 0.94266E-02 rms(broyden)= 0.94191E-02 rms(prec ) = 0.10900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 3.3871 2.8885 2.3426 1.4562 0.9235 0.9235 1.1096 1.1096 0.8182 0.8182 1.0600 0.9239 0.9239 0.6768 0.6768 0.5900 0.5900 0.4728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.83173881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83617680 PAW double counting = 34509.72875028 -33840.20149468 entropy T*S EENTRO = -0.03906748 eigenvalues EBANDS = -2588.42064429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72087211 eV energy without entropy = -444.68180463 energy(sigma->0) = -444.70784962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.6955125E-03 (-0.1131349E-04) number of electron 325.9999885 magnetization augmentation part 9.2082485 magnetization Broyden mixing: rms(total) = 0.10407E-01 rms(broyden)= 0.10406E-01 rms(prec ) = 0.11914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2559 4.5163 2.6044 2.1616 2.1616 0.9363 0.9363 0.9214 0.9214 0.8167 0.8167 1.0884 0.9542 0.9542 0.8739 0.8739 0.6548 0.5992 0.5992 0.4725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.72247894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83170273 PAW double counting = 34510.19970153 -33840.67036037 entropy T*S EENTRO = -0.03914711 eigenvalues EBANDS = -2588.52813155 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72156762 eV energy without entropy = -444.68242051 energy(sigma->0) = -444.70851858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1802425E-03 (-0.1345215E-04) number of electron 325.9999884 magnetization augmentation part 9.2044586 magnetization Broyden mixing: rms(total) = 0.18295E-02 rms(broyden)= 0.15379E-02 rms(prec ) = 0.16499E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 5.3677 2.5827 2.3009 2.3009 0.9386 0.9386 1.0612 1.0612 1.2509 1.2509 0.8180 0.8180 0.9485 0.9485 0.7461 0.7461 0.7518 0.5930 0.5930 0.4737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.73670267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83685467 PAW double counting = 34513.40144699 -33843.87484819 entropy T*S EENTRO = -0.03712472 eigenvalues EBANDS = -2588.51852002 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72174786 eV energy without entropy = -444.68462315 energy(sigma->0) = -444.70937296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1586921E-03 (-0.8442567E-05) number of electron 325.9999884 magnetization augmentation part 9.2050907 magnetization Broyden mixing: rms(total) = 0.17747E-02 rms(broyden)= 0.17736E-02 rms(prec ) = 0.20622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 6.4081 2.8769 2.3884 1.7785 1.7785 0.9396 0.9396 1.0651 1.0651 1.0376 1.0376 0.8183 0.8183 0.8352 0.8352 0.7709 0.7709 0.6831 0.5896 0.5896 0.4742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.70475401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83736803 PAW double counting = 34514.79058331 -33845.26482562 entropy T*S EENTRO = -0.03755263 eigenvalues EBANDS = -2588.54987172 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72190655 eV energy without entropy = -444.68435392 energy(sigma->0) = -444.70938901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.5218132E-04 (-0.1144214E-05) number of electron 325.9999884 magnetization augmentation part 9.2040716 magnetization Broyden mixing: rms(total) = 0.12928E-02 rms(broyden)= 0.12655E-02 rms(prec ) = 0.13992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 6.8829 2.5992 2.3206 2.3206 1.3323 0.9412 0.9412 1.0882 1.0882 1.0963 0.9919 0.9919 0.8186 0.8186 0.9210 0.9210 0.7305 0.7305 0.6995 0.5933 0.5933 0.4740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.68597025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83856972 PAW double counting = 34515.76817343 -33846.24299827 entropy T*S EENTRO = -0.03704329 eigenvalues EBANDS = -2588.56983617 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72195874 eV energy without entropy = -444.68491545 energy(sigma->0) = -444.70961097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1402069E-04 (-0.4983800E-06) number of electron 325.9999884 magnetization augmentation part 9.2044183 magnetization Broyden mixing: rms(total) = 0.69056E-03 rms(broyden)= 0.68181E-03 rms(prec ) = 0.79644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 7.1307 2.7122 2.7122 2.3574 0.9410 0.9410 1.1408 1.1408 1.2295 1.2295 1.1443 1.1443 0.8170 0.8170 0.9038 0.9038 0.7440 0.7440 0.5904 0.5904 0.7162 0.6588 0.4743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.67724982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83870527 PAW double counting = 34515.33382239 -33845.80846771 entropy T*S EENTRO = -0.03736252 eigenvalues EBANDS = -2588.57856645 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72197276 eV energy without entropy = -444.68461024 energy(sigma->0) = -444.70951858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2755045E-04 (-0.4372732E-06) number of electron 325.9999884 magnetization augmentation part 9.2041899 magnetization Broyden mixing: rms(total) = 0.28563E-03 rms(broyden)= 0.28112E-03 rms(prec ) = 0.30587E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 7.4145 2.7189 2.7189 2.5402 1.5857 1.5857 1.1446 1.1446 0.9407 0.9407 1.0184 1.0184 0.8189 0.8189 0.9271 0.9271 0.8539 0.8539 0.6856 0.6694 0.6694 0.5918 0.5918 0.4742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.62383103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83799118 PAW double counting = 34515.26908096 -33845.74354853 entropy T*S EENTRO = -0.03722455 eigenvalues EBANDS = -2588.63161442 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72200031 eV energy without entropy = -444.68477576 energy(sigma->0) = -444.70959212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1497191E-04 (-0.1245036E-06) number of electron 325.9999884 magnetization augmentation part 9.2043791 magnetization Broyden mixing: rms(total) = 0.53678E-03 rms(broyden)= 0.53477E-03 rms(prec ) = 0.62192E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 7.5689 3.1233 2.5009 2.5009 2.4274 1.2021 1.2021 0.9404 0.9404 1.0898 1.0898 0.8178 0.8178 1.0938 1.0938 1.0220 0.8957 0.8957 0.7930 0.7259 0.7259 0.5908 0.5908 0.6289 0.4742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.58540277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83698596 PAW double counting = 34514.44720567 -33844.92151197 entropy T*S EENTRO = -0.03732630 eigenvalues EBANDS = -2588.66911195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72201528 eV energy without entropy = -444.68468898 energy(sigma->0) = -444.70957318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.9954234E-05 (-0.1337329E-06) number of electron 325.9999884 magnetization augmentation part 9.2043791 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23658.32527188 -Hartree energ DENC = -38356.54976497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83620524 PAW double counting = 34514.00770382 -33844.48180004 entropy T*S EENTRO = -0.03731911 eigenvalues EBANDS = -2588.70419626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72202523 eV energy without entropy = -444.68470612 energy(sigma->0) = -444.70958553 -------------------------------------------------------------------------------------------------------- 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 -89.7256 2 -89.7527 3 -89.7223 4 -89.7310 5 -89.8703 6 -89.8379 7 -89.5816 8 -90.0726 9 -89.5916 10 -90.0648 11 -90.6978 12 -89.6968 13 -89.7419 14 -89.7196 15 -89.8155 16 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50694 7.79326 0.67973 0.002150 -0.000262 -0.012813 6.51151 9.75820 4.81602 0.008306 -0.013208 0.019486 0.75896 7.78711 2.08550 0.001798 -0.004058 0.018343 0.76062 9.71199 3.44254 -0.007649 0.003033 -0.020229 6.58349 13.73077 4.73941 0.000021 0.227662 0.237517 0.78827 13.61399 3.31592 0.002546 0.042110 -0.076300 6.49308 11.62480 0.71975 -0.007323 -0.007633 -0.000149 6.47902 5.82007 4.79091 0.002705 0.000042 0.018967 0.76073 11.61322 2.08180 -0.002041 0.010833 0.005793 0.73017 5.80098 3.40169 0.000695 -0.000300 -0.019370 2.59449 16.66864 5.65582 0.429162 0.460604 -0.481663 6.51111 7.80281 6.12303 0.001569 -0.008587 -0.016719 6.50845 9.73569 10.17600 0.003851 0.012712 0.029012 0.76122 7.83000 7.52465 0.000150 -0.005101 0.016629 0.76867 9.81778 8.80938 -0.007072 -0.025258 -0.015784 6.52702 13.60755 10.29168 -0.109010 0.052756 0.056326 0.78100 13.67076 8.93467 0.042152 2.065634 -0.691814 6.52197 11.75862 6.07807 -0.009973 0.004179 -0.011619 6.47918 5.80072 10.21401 0.001770 0.002993 0.016178 0.77096 11.79875 7.48564 -0.012474 -0.155093 -0.062590 0.73281 5.82917 8.83269 0.002579 0.003438 -0.018555 2.67563 7.79378 0.68124 0.000785 -0.003380 -0.014552 2.68117 9.74306 4.80674 -0.011282 0.004581 0.011680 4.59182 7.79824 2.08489 0.002384 -0.001154 0.022730 4.59978 9.72537 3.44418 0.006363 -0.005660 -0.001650 2.68849 13.65307 4.69478 0.065204 0.613677 0.314617 4.64842 13.70544 3.38533 0.010597 -0.034793 -0.177935 2.70622 11.61920 0.74054 0.003526 0.016509 -0.004919 2.64541 5.81170 4.78932 0.003001 0.004483 0.019407 4.60913 11.67236 2.15314 0.021350 -0.058577 -0.049316 4.56268 5.81045 3.40348 0.002217 0.004035 -0.019339 2.67243 7.79341 6.12177 0.003876 0.002080 -0.022196 2.68853 9.73811 10.18179 -0.007411 0.010902 0.032156 4.59117 7.81213 7.51355 0.003324 0.000580 0.021487 4.59778 9.78964 8.80125 0.000275 0.005129 -0.018928 2.70039 13.59874 10.31617 0.033176 0.092781 0.028058 4.59928 13.69351 8.90191 -0.011869 0.005102 0.049839 2.69008 11.72870 6.08613 0.006054 0.059105 0.014085 2.64843 5.80115 10.21558 0.003971 0.000113 0.014426 4.60601 11.77057 7.48684 0.011180 0.014120 0.038322 4.56321 5.81992 8.83071 0.003832 -0.001432 -0.017351 4.60590 16.72611 8.06933 -0.270768 0.169065 -0.229123 2.59149 14.99363 5.69735 0.667303 0.305548 -0.691048 0.86516 14.93377 2.27207 -0.045666 -0.045902 0.016941 2.56285 4.50788 5.85842 0.003751 0.004817 -0.005091 0.64512 4.49073 2.34046 0.000890 -0.002104 0.003001 2.78320 14.92857 0.50501 -0.016329 -0.095820 -0.039596 0.87065 15.26920 8.38131 0.549691 -2.273594 1.837197 2.56269 4.49622 0.44510 -0.000557 -0.005842 -0.003218 0.64840 4.54686 7.73889 -0.001595 -0.004280 0.001698 6.62893 15.00756 5.80250 -0.014407 -0.169336 -0.177986 4.72423 14.96582 2.26888 -0.114560 -0.020653 0.144302 6.39279 4.51911 5.86306 0.002148 -0.002568 -0.005892 4.47980 4.50222 2.33963 0.001822 0.000532 0.004421 6.60732 14.94358 0.47434 0.000444 -0.075260 -0.043520 4.54966 15.10380 8.04421 0.096434 -0.409333 0.164357 6.39468 4.49599 0.44365 0.000707 -0.004646 -0.002677 4.47800 4.53263 7.74270 0.001730 -0.006154 0.003131 0.09763 15.04492 1.62131 0.030893 -0.024135 0.031847 7.15299 4.43647 6.51543 0.000780 0.005560 -0.001951 1.40380 4.40148 1.68874 0.000301 0.004425 0.001656 2.01356 15.04142 1.15698 0.038029 -0.011503 -0.052511 0.63199 15.88876 7.69497 -0.407210 0.309368 -0.889294 7.15308 4.40587 1.09584 0.001365 0.002181 -0.001617 1.41073 4.45234 7.09042 0.001735 0.003288 -0.000121 7.28535 15.73897 5.75728 -0.123234 -0.107874 -0.156710 3.94224 15.06851 1.62939 0.048215 -0.043624 0.075671 3.32169 4.42362 6.51177 0.002560 0.006222 -0.003432 5.23832 4.41147 1.68779 0.000531 0.004840 0.001137 5.84766 15.04353 1.14080 0.021263 -0.006894 -0.041872 3.32165 4.40799 1.09668 -0.000047 0.004406 0.000264 5.23927 4.44491 7.09188 0.000940 0.001732 0.001091 3.39257 19.01213 7.02304 0.092620 -2.753689 -0.325362 3.48269 17.40541 6.95582 -0.131291 -0.572886 -0.196988 6.09730 17.19674 7.81140 0.133345 0.108960 -0.048384 2.27328 17.23636 4.17220 -0.289130 -0.538304 0.292405 4.17107 17.23917 9.50912 0.021941 0.010585 0.201572 1.06665 16.84314 6.24122 -0.594688 0.323938 0.141330 3.33486 19.91127 7.16624 -0.199945 3.434371 0.480159 4.33508 17.57492 5.22127 -0.004474 -0.920133 0.282946 ----------------------------------------------------------------------------------- total drift: 0.053876 -0.001377 0.081479 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.7220252332 eV energy without entropy= -444.6847061196 energy(sigma->0) = -444.70958553 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.920 0.162 1.785 6 0.709 0.931 0.152 1.792 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.605 0.887 0.444 1.935 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.723 0.918 0.060 1.701 16 0.712 0.920 0.151 1.784 17 0.703 0.887 0.154 1.744 18 0.726 0.920 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.726 0.920 0.056 1.701 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.705 0.912 0.157 1.774 27 0.710 0.917 0.150 1.776 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.727 0.932 0.058 1.717 31 0.706 0.915 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.711 0.920 0.151 1.782 37 0.705 0.907 0.164 1.776 38 0.725 0.923 0.056 1.704 39 0.706 0.918 0.149 1.772 40 0.724 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.629 0.965 0.499 2.093 43 1.241 2.939 0.005 4.186 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.933 0.009 4.190 48 1.230 2.961 0.008 4.199 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.243 2.940 0.009 4.192 52 1.246 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.932 0.009 4.189 56 1.238 2.973 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.150 0.007 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.153 0.010 0.001 0.163 74 1.029 2.023 0.008 3.059 75 1.474 3.753 0.006 5.233 76 1.475 3.743 0.006 5.224 77 1.475 3.749 0.006 5.229 78 1.470 3.764 0.004 5.238 79 1.470 3.780 0.009 5.258 80 1.494 3.624 0.003 5.120 -------------------------------------------------- tot 61.83 110.28 4.96 177.07 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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): 855.592 User time (sec): 853.581 System time (sec): 2.012 Elapsed time (sec): 855.689 Maximum memory used (kb): 1596580. Average memory used (kb): N/A Minor page faults: 174116 Major page faults: 0 Voluntary context switches: 9339