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 10:10:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.38 6 0.103 0.538 0.306- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.340 0.657 0.522- 76 1.63 78 1.64 43 1.66 74 1.74 80 2.00 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.38 17 0.102 0.540 0.824- 48 1.67 16 2.35 20 2.36 36 2.37 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 17 2.36 18 2.38 38 2.38 15 2.38 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.539 0.433- 43 1.68 6 2.35 27 2.36 38 2.37 27 0.606 0.541 0.313- 52 1.69 26 2.36 5 2.36 30 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 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 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.37 37 2.37 37 0.600 0.541 0.821- 56 1.66 36 2.37 16 2.38 40 2.39 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.37 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.601 0.661 0.744- 75 1.58 77 1.59 56 1.62 74 1.72 43 0.335 0.592 0.527- 11 1.66 26 1.68 44 0.113 0.590 0.210- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.113 0.602 0.774- 63 0.98 17 1.67 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 0.536- 66 0.98 5 1.66 52 0.617 0.591 0.209- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.597 0.742- 42 1.62 37 1.66 57 0.834 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.083 0.628 0.710- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.532- 51 0.98 67 0.514 0.595 0.150- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.751 0.648- 79 0.91 74 0.455 0.687 0.641- 42 1.72 11 1.74 75 0.795 0.679 0.721- 42 1.58 76 0.298 0.681 0.386- 11 1.63 77 0.544 0.681 0.877- 42 1.59 78 0.141 0.665 0.576- 11 1.64 79 0.435 0.786 0.661- 73 0.91 80 0.563 0.694 0.481- 11 2.00 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) 0.849130700 0.307723090 0.062689900 0.849727880 0.385306920 0.444361890 0.099042740 0.307479740 0.192444490 0.099290880 0.383474710 0.317685200 0.859063190 0.542140610 0.437364770 0.102914600 0.537522830 0.305948170 0.847331980 0.458989990 0.066409070 0.845491500 0.229812250 0.442089250 0.099256380 0.458545720 0.192103710 0.095294610 0.229058490 0.313876140 0.339755800 0.657287850 0.522252910 0.849675170 0.308103950 0.564990070 0.849331770 0.384412430 0.938950060 0.099342290 0.309179160 0.694356520 0.100324850 0.387682350 0.812911080 0.851968640 0.537306670 0.949726060 0.102115680 0.539909360 0.824002340 0.851114320 0.464303480 0.560822640 0.845503810 0.229048200 0.942493030 0.100671260 0.465967400 0.690820280 0.095634740 0.230173340 0.815028510 0.349162240 0.307744310 0.062831430 0.349905790 0.384695760 0.443547030 0.599220160 0.307917050 0.192393930 0.600245190 0.384005290 0.317809670 0.350750190 0.538940070 0.433273980 0.606448210 0.541315690 0.312625280 0.353154270 0.458760590 0.068337070 0.345210870 0.229479160 0.441953620 0.601490610 0.460948670 0.198767240 0.595406620 0.229435950 0.314036470 0.348741500 0.307718790 0.564860500 0.350865240 0.384512130 0.939484320 0.599121450 0.308468350 0.693325870 0.600010510 0.386546370 0.812117260 0.352443600 0.536934730 0.952039130 0.600183440 0.540692750 0.821134760 0.351017980 0.463097090 0.561480410 0.345611840 0.229068240 0.942642760 0.601059430 0.464753050 0.690830730 0.595482830 0.229807110 0.814836780 0.600573260 0.660571580 0.744265260 0.335461710 0.591735160 0.526863920 0.112916930 0.589686740 0.209530030 0.334444530 0.177992090 0.540575190 0.084196130 0.177323520 0.215964980 0.363137090 0.589493560 0.046673710 0.113103510 0.602263350 0.774037120 0.334435540 0.177545560 0.041070310 0.084631960 0.179547200 0.714100130 0.865484270 0.592571770 0.535540270 0.616757320 0.590891840 0.208960580 0.834237030 0.178442960 0.541007110 0.584603400 0.177780030 0.215887310 0.862118260 0.590083290 0.043875640 0.593791650 0.596674080 0.742160990 0.834488950 0.177534390 0.040934390 0.584368390 0.178982100 0.714451020 0.012742200 0.594071290 0.149562580 0.933433350 0.175174940 0.601201140 0.183191440 0.173794670 0.155826710 0.262776740 0.593924110 0.106810870 0.082849000 0.627816840 0.709535210 0.933447240 0.173970380 0.101117920 0.184098350 0.175807860 0.654258260 0.950859960 0.621473930 0.531698540 0.514483440 0.595023390 0.150334270 0.433460270 0.174665250 0.600864090 0.683582430 0.174192670 0.155740860 0.763108050 0.594002240 0.105313960 0.433469050 0.174053630 0.101194570 0.683702520 0.175513080 0.654395190 0.443141090 0.750623030 0.647735770 0.455260460 0.687426280 0.640761000 0.794836570 0.678906230 0.721047190 0.297875330 0.681098560 0.386027670 0.544479110 0.680603050 0.877109490 0.140818210 0.664866050 0.575506070 0.435117400 0.786154030 0.661314920 0.563045790 0.693883900 0.481342760 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) 0.84913070 0.30772309 0.06268990 0.84972788 0.38530692 0.44436189 0.09904274 0.30747974 0.19244449 0.09929088 0.38347471 0.31768520 0.85906319 0.54214061 0.43736477 0.10291460 0.53752283 0.30594817 0.84733198 0.45898999 0.06640907 0.84549150 0.22981225 0.44208925 0.09925638 0.45854572 0.19210371 0.09529461 0.22905849 0.31387614 0.33975580 0.65728785 0.52225291 0.84967517 0.30810395 0.56499007 0.84933177 0.38441243 0.93895006 0.09934229 0.30917916 0.69435652 0.10032485 0.38768235 0.81291108 0.85196864 0.53730667 0.94972606 0.10211568 0.53990936 0.82400234 0.85111432 0.46430348 0.56082264 0.84550381 0.22904820 0.94249303 0.10067126 0.46596740 0.69082028 0.09563474 0.23017334 0.81502851 0.34916224 0.30774431 0.06283143 0.34990579 0.38469576 0.44354703 0.59922016 0.30791705 0.19239393 0.60024519 0.38400529 0.31780967 0.35075019 0.53894007 0.43327398 0.60644821 0.54131569 0.31262528 0.35315427 0.45876059 0.06833707 0.34521087 0.22947916 0.44195362 0.60149061 0.46094867 0.19876724 0.59540662 0.22943595 0.31403647 0.34874150 0.30771879 0.56486050 0.35086524 0.38451213 0.93948432 0.59912145 0.30846835 0.69332587 0.60001051 0.38654637 0.81211726 0.35244360 0.53693473 0.95203913 0.60018344 0.54069275 0.82113476 0.35101798 0.46309709 0.56148041 0.34561184 0.22906824 0.94264276 0.60105943 0.46475305 0.69083073 0.59548283 0.22980711 0.81483678 0.60057326 0.66057158 0.74426526 0.33546171 0.59173516 0.52686392 0.11291693 0.58968674 0.20953003 0.33444453 0.17799209 0.54057519 0.08419613 0.17732352 0.21596498 0.36313709 0.58949356 0.04667371 0.11310351 0.60226335 0.77403712 0.33443554 0.17754556 0.04107031 0.08463196 0.17954720 0.71410013 0.86548427 0.59257177 0.53554027 0.61675732 0.59089184 0.20896058 0.83423703 0.17844296 0.54100711 0.58460340 0.17778003 0.21588731 0.86211826 0.59008329 0.04387564 0.59379165 0.59667408 0.74216099 0.83448895 0.17753439 0.04093439 0.58436839 0.17898210 0.71445102 0.01274220 0.59407129 0.14956258 0.93343335 0.17517494 0.60120114 0.18319144 0.17379467 0.15582671 0.26277674 0.59392411 0.10681087 0.08284900 0.62781684 0.70953521 0.93344724 0.17397038 0.10111792 0.18409835 0.17580786 0.65425826 0.95085996 0.62147393 0.53169854 0.51448344 0.59502339 0.15033427 0.43346027 0.17466525 0.60086409 0.68358243 0.17419267 0.15574086 0.76310805 0.59400224 0.10531396 0.43346905 0.17405363 0.10119457 0.68370252 0.17551308 0.65439519 0.44314109 0.75062303 0.64773577 0.45526046 0.68742628 0.64076100 0.79483657 0.67890623 0.72104719 0.29787533 0.68109856 0.38602767 0.54447911 0.68060305 0.87710949 0.14081821 0.66486605 0.57550607 0.43511740 0.78615403 0.66131492 0.56304579 0.69388390 0.48134276 position of ions in cartesian coordinates (Angst): 6.50697347 7.79345652 0.67938675 6.51154972 9.75836012 4.81566534 0.75897442 7.78729339 2.08557097 0.76087594 9.71195720 3.44283711 6.58308713 13.73036152 4.73983573 0.78864487 13.61341070 3.31563986 6.49318970 11.62447228 0.71969236 6.47908591 5.82027101 4.79103615 0.76061157 11.61322061 2.08187785 0.73025213 5.80118113 3.40155734 2.60358267 16.64660355 5.65979057 6.51114580 7.80310226 6.12294429 6.50851429 9.73570608 10.17564593 0.76126990 7.83033324 7.52492214 0.76879936 9.81852073 8.80972873 6.52872089 13.60793619 10.29242824 0.78252267 13.67385243 8.92992760 6.52217415 11.75904280 6.07778076 6.47918025 5.80092052 10.21404201 0.77145393 11.80118357 7.48659899 0.73285858 5.82941604 8.83267587 2.67566516 7.79399394 0.68092054 2.68136306 9.74288176 4.80683449 4.59188401 7.79836879 2.08502304 4.59973892 9.72539478 3.44418602 2.68783378 13.64930400 4.69550277 4.64727328 13.70946943 3.38800144 2.70625649 11.61866245 0.74058660 2.64538542 5.81183510 4.78956629 4.60928269 11.67407821 2.15409226 4.56266047 5.81074076 3.40329487 2.67244099 7.79334762 6.12154010 2.68871542 9.73823111 10.18143584 4.59112758 7.81233113 7.51375272 4.59794054 9.78975068 8.80112590 2.70081055 13.59851636 10.31749558 4.59926572 13.69369273 8.89885089 2.68988588 11.72848952 6.08490919 2.64845809 5.80142806 10.21566468 4.60597852 11.77042869 7.48671224 4.56324447 5.82014083 8.83059804 4.60225295 16.72976795 8.06579613 2.57067663 14.98640301 5.70976129 0.86529373 14.93452431 2.27073141 2.56288188 4.50786327 5.85835388 0.64520336 4.49093093 2.34046864 2.78275583 14.92963180 0.50581513 0.86672351 15.25304205 8.38844152 2.56281299 4.49655436 0.44508963 0.64854317 4.54724830 7.73888877 6.63229251 15.00759116 5.80378915 4.72627302 14.96504492 2.26456014 6.39284178 4.51928209 5.86303471 4.47987431 4.50249260 2.33962691 6.60649844 14.94456742 0.47549172 4.55028479 15.11148708 8.04299161 6.39477227 4.49627147 0.44361663 4.47807341 4.53293646 7.74269146 0.09764475 15.04556830 1.62084857 7.15299310 4.43651557 6.51537307 1.40381432 4.40155857 1.68873457 2.01368444 15.04184079 1.15753717 0.63488017 15.90021485 7.68941755 7.15309954 4.40600864 1.09584119 1.41076407 4.45254502 7.09036687 7.28653496 15.73957305 5.76215532 3.94253805 15.06968138 1.62921157 3.32164940 4.42360705 6.51172037 5.23836052 4.41163840 1.68780419 5.84777330 15.04381953 1.14131477 3.32171668 4.40811704 1.09667187 5.23928078 4.44507937 7.09185082 3.39583449 19.01042898 7.01968095 3.48870643 17.40989545 6.94409355 6.09091212 17.19411496 7.81417587 2.28264844 17.24963835 4.18348223 4.17239787 17.23708896 9.50546359 1.07910403 16.83853056 6.23690891 3.33434815 19.91029419 7.16684173 4.31467619 17.57344243 5.21643664 -------------------------------------------------------------------------------------------------------- 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 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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 2365 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) : 0.2103798E+04 (-0.1160278E+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 = 23681.93941379 -Hartree energ DENC = -37858.67844598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21073076 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02196757 eigenvalues EBANDS = -529.78349381 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.79752522 eV energy without entropy = 2103.77555764 energy(sigma->0) = 2103.79020269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240173E+04 (-0.2151006E+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 = 23681.93941379 -Hartree energ DENC = -37858.67844598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21073076 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01477701 eigenvalues EBANDS = -2769.94971391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.37588544 eV energy without entropy = -136.39066245 energy(sigma->0) = -136.38081111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3271386E+03 (-0.3223379E+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 = 23681.93941379 -Hartree energ DENC = -37858.67844598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21073076 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02696333 eigenvalues EBANDS = -3097.04658092 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.51449279 eV energy without entropy = -463.48752946 energy(sigma->0) = -463.50550502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1321566E+02 (-0.1316532E+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 = 23681.93941379 -Hartree energ DENC = -37858.67844598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21073076 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02791628 eigenvalues EBANDS = -3110.26129044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.73015527 eV energy without entropy = -476.70223899 energy(sigma->0) = -476.72084984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4742823E+00 (-0.4739665E+00) number of electron 325.9999935 magnetization augmentation part 12.2570610 magnetization Broyden mixing: rms(total) = 0.42815E+01 rms(broyden)= 0.42781E+01 rms(prec ) = 0.44774E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -37858.67844598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.21073076 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02793580 eigenvalues EBANDS = -3110.73555320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.20443755 eV energy without entropy = -477.17650175 energy(sigma->0) = -477.19512562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2934252E+02 (-0.1479579E+02) number of electron 325.9999921 magnetization augmentation part 9.3713535 magnetization Broyden mixing: rms(total) = 0.27229E+01 rms(broyden)= 0.27203E+01 rms(prec ) = 0.27765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38266.33343652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.73509386 PAW double counting = 19873.21625001 -19204.40149233 entropy T*S EENTRO = 0.03035434 eigenvalues EBANDS = -2693.92997919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.86192183 eV energy without entropy = -447.89227617 energy(sigma->0) = -447.87203994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2668132E+01 (-0.2550090E+01) number of electron 325.9999935 magnetization augmentation part 8.8732991 magnetization Broyden mixing: rms(total) = 0.12621E+01 rms(broyden)= 0.12618E+01 rms(prec ) = 0.12918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 1.0915 1.0915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38307.52365937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.35532957 PAW double counting = 26730.49251559 -26061.47596790 entropy T*S EENTRO = -0.02891528 eigenvalues EBANDS = -2653.83438081 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.19379022 eV energy without entropy = -445.16487494 energy(sigma->0) = -445.18415179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1667522E+00 (-0.9241405E+00) number of electron 325.9999957 magnetization augmentation part 9.4853063 magnetization Broyden mixing: rms(total) = 0.97961E+00 rms(broyden)= 0.97508E+00 rms(prec ) = 0.10937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0492 1.5890 0.7793 0.7793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38314.26128351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.98942531 PAW double counting = 30612.93546563 -29943.28391404 entropy T*S EENTRO = -0.00094475 eigenvalues EBANDS = -2649.56057906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36054241 eV energy without entropy = -445.35959766 energy(sigma->0) = -445.36022750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) :-0.6726906E+00 (-0.8134014E+00) number of electron 325.9999924 magnetization augmentation part 9.0760804 magnetization Broyden mixing: rms(total) = 0.68643E+00 rms(broyden)= 0.67956E+00 rms(prec ) = 0.74047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 2.1685 0.8918 0.8918 0.3991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38342.98950690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.97377859 PAW double counting = 32527.44061751 -31858.23591174 entropy T*S EENTRO = 0.00484832 eigenvalues EBANDS = -2624.04834675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.03323298 eV energy without entropy = -446.03808131 energy(sigma->0) = -446.03484909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.3399573E+00 (-0.1255129E+00) number of electron 325.9999925 magnetization augmentation part 9.0268770 magnetization Broyden mixing: rms(total) = 0.57369E+00 rms(broyden)= 0.57345E+00 rms(prec ) = 0.63914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.2888 1.0513 1.0513 0.5989 0.5989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38368.70554233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30480401 PAW double counting = 34472.75499528 -33803.62544066 entropy T*S EENTRO = 0.00378501 eigenvalues EBANDS = -2600.24716500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69327570 eV energy without entropy = -445.69706071 energy(sigma->0) = -445.69453737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) : 0.8120218E+00 (-0.8261939E-01) number of electron 325.9999926 magnetization augmentation part 9.0511698 magnetization Broyden mixing: rms(total) = 0.40396E+00 rms(broyden)= 0.40385E+00 rms(prec ) = 0.46183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0928 2.4176 1.1348 1.1348 0.7091 0.7091 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38370.03848342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39126276 PAW double counting = 34497.27572819 -33827.85771565 entropy T*S EENTRO = 0.02125912 eigenvalues EBANDS = -2598.49459287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.88125387 eV energy without entropy = -444.90251299 energy(sigma->0) = -444.88834025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.2261344E+00 (-0.8300390E-01) number of electron 325.9999934 magnetization augmentation part 9.1823685 magnetization Broyden mixing: rms(total) = 0.84056E-01 rms(broyden)= 0.79476E-01 rms(prec ) = 0.90403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 2.4593 1.1974 0.7660 0.7660 0.9378 0.9378 0.5019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38372.33601979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45976392 PAW double counting = 34518.16319588 -33848.62910395 entropy T*S EENTRO = -0.02784983 eigenvalues EBANDS = -2596.10639366 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65511943 eV energy without entropy = -444.62726960 energy(sigma->0) = -444.64583616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2618946E-01 (-0.7832468E-02) number of electron 325.9999934 magnetization augmentation part 9.1871594 magnetization Broyden mixing: rms(total) = 0.93127E-01 rms(broyden)= 0.93087E-01 rms(prec ) = 0.10662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0538 2.4725 1.3964 0.9101 0.9101 0.8390 0.8390 0.6300 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38373.76645725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62269969 PAW double counting = 34564.57383362 -33895.05528275 entropy T*S EENTRO = -0.02616629 eigenvalues EBANDS = -2594.85122392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68130889 eV energy without entropy = -444.65514260 energy(sigma->0) = -444.67258680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.3789953E-02 (-0.1310819E-02) number of electron 325.9999935 magnetization augmentation part 9.1934930 magnetization Broyden mixing: rms(total) = 0.40655E-01 rms(broyden)= 0.40205E-01 rms(prec ) = 0.46091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 2.5663 2.1718 1.0853 1.0853 0.8377 0.8377 0.7192 0.7192 0.4681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38375.61884954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73638959 PAW double counting = 34612.85782055 -33943.36040560 entropy T*S EENTRO = -0.03423744 eigenvalues EBANDS = -2593.07952450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67751894 eV energy without entropy = -444.64328150 energy(sigma->0) = -444.66610646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6646513E-02 (-0.1374594E-02) number of electron 325.9999935 magnetization augmentation part 9.1803128 magnetization Broyden mixing: rms(total) = 0.48100E-01 rms(broyden)= 0.48094E-01 rms(prec ) = 0.55809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1555 2.5936 2.4305 0.8744 0.8744 1.0598 1.0598 0.7276 0.7276 0.7462 0.4615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38378.04347941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90023889 PAW double counting = 34643.75400326 -33974.26564589 entropy T*S EENTRO = -0.03122464 eigenvalues EBANDS = -2590.81934566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68416545 eV energy without entropy = -444.65294081 energy(sigma->0) = -444.67375724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.4102045E-03 (-0.4319683E-03) number of electron 325.9999935 magnetization augmentation part 9.1895520 magnetization Broyden mixing: rms(total) = 0.30728E-01 rms(broyden)= 0.30644E-01 rms(prec ) = 0.34671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1227 2.5543 2.5543 0.9786 0.9786 1.0421 1.0421 0.7519 0.7519 0.7712 0.4769 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38378.73156093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91051916 PAW double counting = 34619.73185428 -33950.22726106 entropy T*S EENTRO = -0.03474924 eigenvalues EBANDS = -2590.15466586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68457566 eV energy without entropy = -444.64982642 energy(sigma->0) = -444.67299258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1368536E-02 (-0.3500396E-03) number of electron 325.9999936 magnetization augmentation part 9.2126972 magnetization Broyden mixing: rms(total) = 0.31646E-01 rms(broyden)= 0.31166E-01 rms(prec ) = 0.36212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0864 2.5423 2.2214 1.2903 1.0786 1.0786 0.7817 0.7817 0.7846 0.7846 0.4648 0.6142 0.6142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38378.83238609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88734221 PAW double counting = 34587.92585852 -33918.40730905 entropy T*S EENTRO = -0.04258502 eigenvalues EBANDS = -2590.03815276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68594419 eV energy without entropy = -444.64335917 energy(sigma->0) = -444.67174919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3344773E-03 (-0.1729478E-03) number of electron 325.9999936 magnetization augmentation part 9.2057059 magnetization Broyden mixing: rms(total) = 0.95005E-02 rms(broyden)= 0.93215E-02 rms(prec ) = 0.10935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0969 2.5697 2.3369 1.1973 1.0939 1.0939 0.9344 0.9344 0.8695 0.8695 0.7005 0.7005 0.4796 0.4796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38378.89593410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88945477 PAW double counting = 34585.86286800 -33916.34628936 entropy T*S EENTRO = -0.03739160 eigenvalues EBANDS = -2589.97960542 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68560972 eV energy without entropy = -444.64821812 energy(sigma->0) = -444.67314585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1665057E-02 (-0.1321844E-03) number of electron 325.9999936 magnetization augmentation part 9.2025966 magnetization Broyden mixing: rms(total) = 0.70112E-02 rms(broyden)= 0.69534E-02 rms(prec ) = 0.86962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 3.0911 2.4152 1.4037 1.4037 1.0308 1.0308 0.9830 0.9830 0.7404 0.7404 0.4680 0.6259 0.5931 0.5931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.34798874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91115206 PAW double counting = 34588.02058823 -33918.51484858 entropy T*S EENTRO = -0.03612118 eigenvalues EBANDS = -2589.54134455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68727477 eV energy without entropy = -444.65115359 energy(sigma->0) = -444.67523438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1732942E-02 (-0.7289223E-04) number of electron 325.9999936 magnetization augmentation part 9.2012295 magnetization Broyden mixing: rms(total) = 0.10046E-01 rms(broyden)= 0.10038E-01 rms(prec ) = 0.11365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 3.2714 2.4147 1.9691 1.0930 1.0930 0.8096 0.8096 0.9181 0.9181 0.8473 0.8473 0.8296 0.4690 0.5709 0.5709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.70009124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93490886 PAW double counting = 34592.57626009 -33923.07713484 entropy T*S EENTRO = -0.03570128 eigenvalues EBANDS = -2589.20853730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68900772 eV energy without entropy = -444.65330644 energy(sigma->0) = -444.67710729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.9097212E-03 (-0.2430185E-04) number of electron 325.9999936 magnetization augmentation part 9.2028279 magnetization Broyden mixing: rms(total) = 0.56938E-02 rms(broyden)= 0.56876E-02 rms(prec ) = 0.66080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 3.4051 2.4661 1.4196 1.4196 1.2243 1.2243 0.9753 0.9753 0.8711 0.8711 0.7525 0.7525 0.6947 0.4683 0.5624 0.5624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.76541732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93350867 PAW double counting = 34587.68619355 -33918.18503426 entropy T*S EENTRO = -0.03630209 eigenvalues EBANDS = -2589.14415397 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68991744 eV energy without entropy = -444.65361535 energy(sigma->0) = -444.67781674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6828618E-03 (-0.2396084E-04) number of electron 325.9999936 magnetization augmentation part 9.2059914 magnetization Broyden mixing: rms(total) = 0.47790E-02 rms(broyden)= 0.47190E-02 rms(prec ) = 0.56231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1380 3.0831 2.3848 1.6203 1.6203 1.1917 1.1917 0.9964 0.9964 0.8219 0.8219 0.8441 0.8441 0.4686 0.6474 0.6474 0.5834 0.5834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.68464795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92972880 PAW double counting = 34585.84620660 -33916.34114678 entropy T*S EENTRO = -0.03772497 eigenvalues EBANDS = -2589.22430400 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69060030 eV energy without entropy = -444.65287533 energy(sigma->0) = -444.67802531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3544279E-03 (-0.1193761E-04) number of electron 325.9999936 magnetization augmentation part 9.2073887 magnetization Broyden mixing: rms(total) = 0.70286E-02 rms(broyden)= 0.70185E-02 rms(prec ) = 0.81395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 3.6555 2.7457 2.3721 1.4449 1.4449 0.9922 0.9922 1.1672 1.1672 0.8309 0.8309 0.7395 0.7395 0.7215 0.7215 0.4684 0.5654 0.5654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.56310504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92422939 PAW double counting = 34586.36761648 -33916.86083333 entropy T*S EENTRO = -0.03819653 eigenvalues EBANDS = -2589.34195369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69095473 eV energy without entropy = -444.65275820 energy(sigma->0) = -444.67822255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.9944176E-03 (-0.1537615E-04) number of electron 325.9999936 magnetization augmentation part 9.2040443 magnetization Broyden mixing: rms(total) = 0.28975E-02 rms(broyden)= 0.27781E-02 rms(prec ) = 0.31494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 4.5191 2.7160 2.1138 1.6224 1.6224 1.0191 1.0191 1.1104 1.1104 0.9552 0.9552 0.7913 0.7913 0.7243 0.7243 0.4684 0.5709 0.5709 0.6223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.53892132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92825343 PAW double counting = 34590.38180350 -33920.87800736 entropy T*S EENTRO = -0.03668211 eigenvalues EBANDS = -2589.36968328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69194915 eV energy without entropy = -444.65526704 energy(sigma->0) = -444.67972178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2550128E-03 (-0.1170222E-04) number of electron 325.9999936 magnetization augmentation part 9.2049776 magnetization Broyden mixing: rms(total) = 0.17098E-02 rms(broyden)= 0.16962E-02 rms(prec ) = 0.19475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 5.1603 2.7194 2.3040 1.7365 1.7365 1.1664 1.1664 1.0029 1.0029 0.9307 0.9307 0.8071 0.8071 0.7414 0.7414 0.7671 0.4685 0.5670 0.5670 0.6226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.45777453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92782731 PAW double counting = 34591.54883766 -33922.04490347 entropy T*S EENTRO = -0.03740004 eigenvalues EBANDS = -2589.45007907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69220416 eV energy without entropy = -444.65480412 energy(sigma->0) = -444.67973748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.9932914E-04 (-0.2018475E-05) number of electron 325.9999936 magnetization augmentation part 9.2058681 magnetization Broyden mixing: rms(total) = 0.35900E-02 rms(broyden)= 0.35797E-02 rms(prec ) = 0.41636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 5.9208 2.6897 2.3718 1.9407 1.9407 1.0246 1.0246 1.1788 1.1788 1.0706 0.9193 0.9193 0.8164 0.8164 0.4684 0.6902 0.6902 0.7808 0.7012 0.5711 0.5711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.41861762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92694286 PAW double counting = 34591.06065520 -33921.55537253 entropy T*S EENTRO = -0.03777154 eigenvalues EBANDS = -2589.48942785 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69230349 eV energy without entropy = -444.65453195 energy(sigma->0) = -444.67971297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.4731292E-04 (-0.2093105E-05) number of electron 325.9999936 magnetization augmentation part 9.2059690 magnetization Broyden mixing: rms(total) = 0.36128E-02 rms(broyden)= 0.36124E-02 rms(prec ) = 0.41582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 6.4217 2.7668 2.2826 1.9057 1.9057 1.6519 1.1902 1.1902 0.9940 0.9940 0.9194 0.9194 0.8023 0.8023 0.8101 0.8101 0.7312 0.7312 0.4684 0.5691 0.5691 0.6560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.38539079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92624066 PAW double counting = 34589.93554949 -33920.42939739 entropy T*S EENTRO = -0.03770087 eigenvalues EBANDS = -2589.52293989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69235080 eV energy without entropy = -444.65464993 energy(sigma->0) = -444.67978384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2137959E-04 (-0.4105992E-06) number of electron 325.9999936 magnetization augmentation part 9.2053445 magnetization Broyden mixing: rms(total) = 0.17392E-02 rms(broyden)= 0.17300E-02 rms(prec ) = 0.19901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 7.1761 2.7558 2.5386 1.8344 1.8344 1.5011 1.5011 1.0277 1.0277 1.0290 1.0290 1.0176 1.0176 0.8132 0.8132 0.8773 0.8773 0.7217 0.7217 0.4684 0.5695 0.5695 0.6556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.33757413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92579614 PAW double counting = 34590.14990217 -33920.64401752 entropy T*S EENTRO = -0.03737330 eigenvalues EBANDS = -2589.57039353 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69237218 eV energy without entropy = -444.65499888 energy(sigma->0) = -444.67991441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.2417209E-04 (-0.1135389E-05) number of electron 325.9999936 magnetization augmentation part 9.2043245 magnetization Broyden mixing: rms(total) = 0.11515E-02 rms(broyden)= 0.11126E-02 rms(prec ) = 0.12576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 7.3414 2.8780 2.5558 1.9109 1.9109 1.5527 1.5527 1.0147 1.0147 1.1147 1.1147 0.9809 0.9809 0.8154 0.8154 0.8698 0.8698 0.7205 0.7205 0.4684 0.5696 0.5696 0.6835 0.6835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.30127670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92660543 PAW double counting = 34591.15219101 -33921.64732480 entropy T*S EENTRO = -0.03692148 eigenvalues EBANDS = -2589.60695779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69239635 eV energy without entropy = -444.65547487 energy(sigma->0) = -444.68008919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8109659E-05 (-0.3872087E-06) number of electron 325.9999936 magnetization augmentation part 9.2043245 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23681.93941379 -Hartree energ DENC = -38379.28225209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92589123 PAW double counting = 34590.83542559 -33921.33022686 entropy T*S EENTRO = -0.03711877 eigenvalues EBANDS = -2589.62541156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69240446 eV energy without entropy = -444.65528569 energy(sigma->0) = -444.68003154 -------------------------------------------------------------------------------------------------------- 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 -89.7186 2 -89.7475 3 -89.7150 4 -89.7262 5 -89.8727 6 -89.8389 7 -89.5778 8 -90.0642 9 -89.5880 10 -90.0566 11 -90.6738 12 -89.6889 13 -89.7380 14 -89.7122 15 -89.8116 16 -89.8728 17 -89.9350 18 -89.7182 19 -90.0501 20 -89.7526 21 -90.0634 22 -89.7171 23 -89.7616 24 -89.7206 25 -89.7147 26 -89.9737 27 -89.9192 28 -89.5761 29 -90.0671 30 -89.6096 31 -90.0613 32 -89.6922 33 -89.7426 34 -89.6999 35 -89.7851 36 -89.8693 37 -90.0872 38 -89.7539 39 -90.0502 40 -89.7741 41 -90.0626 42 -90.5582 43 -76.4936 44 -76.6366 45 -76.8507 46 -76.8505 47 -76.5722 48 -76.0145 49 -76.8527 50 -76.8563 51 -76.3226 52 -76.6674 53 -76.8456 54 -76.8522 55 -76.5999 56 -76.6843 57 -76.8539 58 -76.8477 59 -39.8114 60 -40.1606 61 -40.1882 62 -39.7100 63 -39.9455 64 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-.112E+02 -.135E-02 -.302E-02 0.303E-04 0.299E+02 -.868E+03 -.540E+02 -.338E+02 0.923E+03 0.629E+02 0.364E+01 -.516E+02 -.836E+01 -.390E-03 0.215E-02 0.399E-03 -.233E+03 -.798E+03 0.264E+03 0.249E+03 0.809E+03 -.275E+03 -.158E+02 -.124E+02 0.108E+02 0.116E-02 -.510E-03 -.441E-02 ----------------------------------------------------------------------------------------------- -.104E+03 0.525E+02 0.471E+02 0.284E-13 0.114E-12 -.227E-12 0.104E+03 -.525E+02 -.470E+02 -.438E-03 -.339E-01 -.107E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50697 7.79346 0.67939 0.001769 -0.000734 -0.002843 6.51155 9.75836 4.81567 0.007826 -0.012611 0.022432 0.75897 7.78729 2.08557 0.002438 -0.002360 0.010352 0.76088 9.71196 3.44284 -0.009158 0.004838 -0.022769 6.58309 13.73036 4.73984 0.024800 0.258158 0.232175 0.78864 13.61341 3.31564 -0.012110 0.072838 -0.089754 6.49319 11.62447 0.71969 -0.014819 0.006836 0.008082 6.47909 5.82027 4.79104 0.001822 0.001011 0.009680 0.76061 11.61322 2.08188 0.002299 0.004967 -0.002552 0.73025 5.80118 3.40156 -0.000338 -0.000259 -0.010955 2.60358 16.64660 5.65979 0.278653 0.988034 -0.713033 6.51115 7.80310 6.12294 0.003346 -0.007456 -0.009500 6.50851 9.73571 10.17565 0.002594 0.014123 0.026948 0.76127 7.83033 7.52492 0.001246 -0.002304 0.008420 0.76880 9.81852 8.80973 -0.005333 -0.022392 -0.021969 6.52872 13.60794 10.29243 -0.115140 0.059279 0.049038 0.78252 13.67385 8.92993 0.017767 1.681568 -0.478988 6.52217 11.75904 6.07778 -0.008760 -0.005947 0.001454 6.47918 5.80092 10.21404 0.002438 0.002966 0.008822 0.77145 11.80118 7.48660 -0.017229 -0.184264 -0.088800 0.73286 5.82942 8.83268 0.002686 0.004567 -0.012040 2.67567 7.79399 0.68092 0.001235 -0.002709 -0.004910 2.68136 9.74288 4.80683 -0.011306 0.001502 0.005947 4.59188 7.79837 2.08502 0.001509 0.002385 0.011923 4.59974 9.72539 3.44419 0.007182 0.004439 -0.005063 2.68783 13.64930 4.69550 0.029914 0.624896 0.313088 4.64727 13.70947 3.38800 0.034029 -0.035649 -0.207924 2.70626 11.61866 0.74059 0.011233 0.024891 0.005330 2.64539 5.81184 4.78957 0.003930 0.003252 0.007358 4.60928 11.67408 2.15409 0.012635 -0.065484 -0.040924 4.56266 5.81074 3.40329 0.003040 0.002937 -0.008837 2.67244 7.79335 6.12154 0.002801 0.004823 -0.009290 2.68872 9.73823 10.18144 -0.004516 0.010120 0.029741 4.59113 7.81233 7.51375 0.004341 -0.000031 0.009189 4.59794 9.78975 8.80113 -0.002415 0.006081 -0.011744 2.70081 13.59852 10.31750 0.033377 0.096199 0.017248 4.59927 13.69369 8.89885 -0.006681 0.122309 0.034378 2.68989 11.72849 6.08491 0.008654 0.031265 0.042287 2.64846 5.80143 10.21566 0.002886 -0.000113 0.007163 4.60598 11.77043 7.48671 0.010276 0.017006 0.014614 4.56324 5.82014 8.83060 0.003354 0.000849 -0.007971 4.60225 16.72977 8.06580 -0.287910 0.138174 -0.214523 2.57068 14.98640 5.70976 0.798080 -0.001582 -0.773520 0.86529 14.93452 2.27073 -0.027832 -0.076465 0.061917 2.56288 4.50786 5.85835 0.002820 0.004359 -0.003985 0.64520 4.49093 2.34047 0.000079 -0.003662 0.001236 2.78276 14.92963 0.50582 0.003934 -0.112501 -0.075383 0.86672 15.25304 8.38844 0.230599 -1.024599 0.731390 2.56281 4.49655 0.44509 -0.001489 -0.007578 -0.001770 0.64854 4.54725 7.73889 -0.002950 -0.006002 -0.000373 6.63229 15.00759 5.80379 -0.061765 -0.211029 -0.174503 4.72627 14.96504 2.26456 -0.110336 -0.032443 0.214434 6.39284 4.51928 5.86303 0.001084 -0.003737 -0.004691 4.47987 4.50249 2.33963 0.000917 -0.001146 0.002316 6.60650 14.94457 0.47549 0.048524 -0.096084 -0.102684 4.55028 15.11149 8.04299 0.057897 -0.675621 0.203301 6.39477 4.49627 0.44362 -0.000040 -0.006348 -0.000886 4.47807 4.53294 7.74269 0.000599 -0.006997 0.000727 0.09764 15.04557 1.62085 0.016460 -0.023748 0.022223 7.15299 4.43652 6.51537 0.001479 0.006068 -0.001637 1.40381 4.40156 1.68873 0.001046 0.004883 0.001012 2.01368 15.04184 1.15754 0.015243 -0.009384 -0.036149 0.63488 15.90021 7.68942 -0.061181 -0.469468 -0.007050 7.15310 4.40601 1.09584 0.001760 0.002790 -0.001816 1.41076 4.45255 7.09037 0.002478 0.003752 -0.000602 7.28653 15.73957 5.76216 -0.087602 -0.085848 -0.180992 3.94254 15.06968 1.62921 0.025556 -0.041227 0.048757 3.32165 4.42361 6.51172 0.003443 0.006245 -0.002997 5.23836 4.41164 1.68780 0.000862 0.005235 0.000689 5.84777 15.04382 1.14131 -0.013033 -0.006413 -0.015871 3.32172 4.40812 1.09667 0.000546 0.005129 0.000379 5.23928 4.44508 7.09185 0.001861 0.002093 0.000194 3.39583 19.01043 7.01968 0.077547 -2.647649 -0.337026 3.48871 17.40990 6.94409 -0.145104 -0.630220 -0.041642 6.09091 17.19411 7.81418 0.347092 0.195575 -0.101816 2.28265 17.24964 4.18348 -0.364988 -0.715058 0.301941 4.17240 17.23709 9.50546 -0.049493 0.078341 0.291713 1.07910 16.83853 6.23691 -0.806875 0.318444 0.305893 3.33435 19.91029 7.16684 -0.198451 3.340907 0.486195 4.31468 17.57344 5.21644 0.266873 -0.927017 0.279794 ----------------------------------------------------------------------------------- total drift: 0.061807 -0.014952 0.100311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.6924044614 eV energy without entropy= -444.6552856898 energy(sigma->0) = -444.68003154 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.919 0.162 1.784 6 0.708 0.930 0.152 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.607 0.894 0.450 1.951 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.715 14 0.725 0.923 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.712 0.919 0.151 1.782 17 0.703 0.895 0.163 1.761 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 1.702 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.911 0.154 1.772 27 0.709 0.916 0.149 1.775 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.727 0.931 0.058 1.716 31 0.706 0.915 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.711 0.919 0.151 1.781 37 0.705 0.904 0.161 1.769 38 0.725 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.631 0.972 0.506 2.109 43 1.242 2.941 0.005 4.189 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.934 0.009 4.190 48 1.230 2.956 0.007 4.193 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.941 0.009 4.193 52 1.246 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.189 56 1.237 2.973 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.142 63 0.141 0.006 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.152 0.010 0.001 0.163 74 1.030 2.023 0.008 3.061 75 1.474 3.756 0.006 5.236 76 1.475 3.742 0.005 5.223 77 1.475 3.750 0.006 5.231 78 1.470 3.766 0.004 5.240 79 1.470 3.779 0.009 5.257 80 1.494 3.625 0.003 5.122 -------------------------------------------------- tot 61.83 110.30 4.97 177.10 total amount of memory used by VASP MPI-rank0 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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): 843.706 User time (sec): 841.918 System time (sec): 1.788 Elapsed time (sec): 843.744 Maximum memory used (kb): 1587284. Average memory used (kb): N/A Minor page faults: 181398 Major page faults: 0 Voluntary context switches: 8646