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 2024.09.20 00:31:36 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.36 7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.331 0.657 0.529- 76 1.60 78 1.62 43 1.63 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.37 1 2.38 20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.435- 43 1.64 27 2.36 6 2.36 38 2.38 27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.194- 25 2.34 28 2.36 7 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68 43 0.354 0.593 0.522- 11 1.63 26 1.64 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.125 0.599 0.754- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.593 0.528- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.594 0.594 0.743- 42 1.63 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.026 0.622 0.736- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.938 0.622 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.01 73 0.438 0.726 0.650- 74 1.07 74 0.448 0.683 0.645- 73 1.07 11 1.68 42 1.68 75 0.797 0.675 0.718- 42 1.61 76 0.367 0.680 0.393- 11 1.60 77 0.561 0.679 0.880- 42 1.60 78 0.124 0.668 0.546- 11 1.62 79 0.457 0.786 0.636- 80 1.72 80 0.581 0.765 0.514- 79 1.72 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) 0.848439840 0.307302360 0.063113090 0.848713430 0.385243720 0.444905970 0.098430600 0.307137210 0.193167560 0.098449170 0.383323020 0.318135430 0.855892450 0.540897560 0.436838710 0.103673070 0.537489530 0.307720910 0.850502320 0.458904960 0.064607650 0.845271990 0.229368030 0.442152830 0.099670290 0.458436250 0.193127990 0.095167850 0.228641630 0.314023840 0.331105920 0.657203410 0.528751350 0.849005820 0.307751930 0.564633990 0.849477980 0.383863380 0.939089340 0.099047000 0.308353460 0.693794150 0.099458160 0.386522750 0.812340360 0.851243490 0.537825410 0.949145750 0.102378390 0.541532870 0.824936620 0.849960220 0.463944360 0.562919990 0.845225320 0.228592430 0.942605040 0.099044470 0.465385480 0.693635760 0.095343490 0.229513180 0.814770020 0.348389480 0.307084230 0.063092650 0.348975130 0.385367700 0.444328420 0.598362300 0.307313990 0.193229780 0.599299710 0.383632510 0.317891060 0.354116940 0.540122180 0.434701320 0.606007420 0.538409200 0.309129780 0.350842800 0.457996970 0.067173000 0.345230190 0.229343200 0.442000370 0.601938920 0.459064630 0.193759230 0.595261090 0.228727080 0.314021850 0.348671510 0.307802940 0.564258040 0.349232870 0.383654220 0.939411950 0.598686030 0.307917920 0.693410610 0.599260070 0.385773680 0.812535410 0.350902680 0.536573170 0.952275330 0.598758070 0.539691640 0.824202940 0.348980650 0.463913310 0.563281020 0.345188930 0.228480330 0.942706400 0.599584710 0.464129430 0.692745060 0.595142090 0.229270610 0.814756420 0.596514130 0.658732460 0.743182460 0.354456580 0.593168490 0.522110810 0.110715920 0.589771640 0.211881670 0.334229480 0.178044100 0.541148340 0.083988330 0.176915420 0.216068450 0.363204560 0.588792790 0.047823340 0.125092090 0.598806830 0.754165950 0.334095820 0.176887690 0.041027250 0.084291170 0.178608700 0.714536720 0.853846540 0.593302020 0.527705820 0.614465460 0.590163560 0.212178820 0.834111600 0.178080750 0.541334390 0.584268310 0.177011410 0.216017900 0.861735090 0.590107160 0.044887530 0.593559420 0.594391450 0.743322910 0.834160630 0.176980460 0.040896190 0.584234330 0.178286090 0.714740280 0.011032590 0.593441290 0.151321830 0.933344990 0.174772120 0.601513160 0.182909320 0.173357440 0.155869830 0.262322890 0.593869340 0.106470700 0.026140800 0.622202830 0.736256890 0.933050350 0.173447510 0.101143510 0.183666880 0.175055760 0.654535010 0.937759620 0.622421780 0.517902760 0.513210260 0.594109970 0.153003950 0.433477380 0.174559440 0.601228600 0.683145590 0.173516760 0.155747310 0.761560780 0.594344570 0.104819400 0.433044570 0.173444970 0.101254790 0.683545670 0.174907750 0.654623770 0.438279220 0.725514460 0.650057680 0.447654580 0.683353450 0.644695850 0.796915970 0.674842470 0.717889470 0.366978030 0.679610570 0.393262820 0.560639420 0.679361860 0.880359480 0.123637430 0.667967930 0.546052710 0.457388830 0.786246080 0.636256100 0.581035100 0.764533070 0.513629890 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) 0.84843984 0.30730236 0.06311309 0.84871343 0.38524372 0.44490597 0.09843060 0.30713721 0.19316756 0.09844917 0.38332302 0.31813543 0.85589245 0.54089756 0.43683871 0.10367307 0.53748953 0.30772091 0.85050232 0.45890496 0.06460765 0.84527199 0.22936803 0.44215283 0.09967029 0.45843625 0.19312799 0.09516785 0.22864163 0.31402384 0.33110592 0.65720341 0.52875135 0.84900582 0.30775193 0.56463399 0.84947798 0.38386338 0.93908934 0.09904700 0.30835346 0.69379415 0.09945816 0.38652275 0.81234036 0.85124349 0.53782541 0.94914575 0.10237839 0.54153287 0.82493662 0.84996022 0.46394436 0.56291999 0.84522532 0.22859243 0.94260504 0.09904447 0.46538548 0.69363576 0.09534349 0.22951318 0.81477002 0.34838948 0.30708423 0.06309265 0.34897513 0.38536770 0.44432842 0.59836230 0.30731399 0.19322978 0.59929971 0.38363251 0.31789106 0.35411694 0.54012218 0.43470132 0.60600742 0.53840920 0.30912978 0.35084280 0.45799697 0.06717300 0.34523019 0.22934320 0.44200037 0.60193892 0.45906463 0.19375923 0.59526109 0.22872708 0.31402185 0.34867151 0.30780294 0.56425804 0.34923287 0.38365422 0.93941195 0.59868603 0.30791792 0.69341061 0.59926007 0.38577368 0.81253541 0.35090268 0.53657317 0.95227533 0.59875807 0.53969164 0.82420294 0.34898065 0.46391331 0.56328102 0.34518893 0.22848033 0.94270640 0.59958471 0.46412943 0.69274506 0.59514209 0.22927061 0.81475642 0.59651413 0.65873246 0.74318246 0.35445658 0.59316849 0.52211081 0.11071592 0.58977164 0.21188167 0.33422948 0.17804410 0.54114834 0.08398833 0.17691542 0.21606845 0.36320456 0.58879279 0.04782334 0.12509209 0.59880683 0.75416595 0.33409582 0.17688769 0.04102725 0.08429117 0.17860870 0.71453672 0.85384654 0.59330202 0.52770582 0.61446546 0.59016356 0.21217882 0.83411160 0.17808075 0.54133439 0.58426831 0.17701141 0.21601790 0.86173509 0.59010716 0.04488753 0.59355942 0.59439145 0.74332291 0.83416063 0.17698046 0.04089619 0.58423433 0.17828609 0.71474028 0.01103259 0.59344129 0.15132183 0.93334499 0.17477212 0.60151316 0.18290932 0.17335744 0.15586983 0.26232289 0.59386934 0.10647070 0.02614080 0.62220283 0.73625689 0.93305035 0.17344751 0.10114351 0.18366688 0.17505576 0.65453501 0.93775962 0.62242178 0.51790276 0.51321026 0.59410997 0.15300395 0.43347738 0.17455944 0.60122860 0.68314559 0.17351676 0.15574731 0.76156078 0.59434457 0.10481940 0.43304457 0.17344497 0.10125479 0.68354567 0.17490775 0.65462377 0.43827922 0.72551446 0.65005768 0.44765458 0.68335345 0.64469585 0.79691597 0.67484247 0.71788947 0.36697803 0.67961057 0.39326282 0.56063942 0.67936186 0.88035948 0.12363743 0.66796793 0.54605271 0.45738883 0.78624608 0.63625610 0.58103510 0.76453307 0.51362989 position of ions in cartesian coordinates (Angst): 6.50167934 7.78280103 0.68397297 6.50377589 9.75675950 4.82156167 0.75428353 7.77861841 2.09340707 0.75442583 9.70811547 3.44771637 6.55878943 13.69887978 4.73413468 0.79445710 13.61256733 3.33485151 6.51748433 11.62231880 0.70016990 6.47740379 5.80902060 4.79172518 0.76378340 11.61044815 2.09297824 0.72928075 5.79062365 3.40315800 2.53729778 16.64446500 5.73021586 6.50601650 7.79418693 6.11908535 6.50963471 9.72180073 10.17715534 0.75900707 7.80942140 7.51882759 0.76215783 9.78915247 8.80354369 6.52316399 13.62107390 10.28613927 0.78453584 13.71496977 8.94005263 6.51333016 11.74994765 6.10051029 6.47704615 5.78937760 10.21525590 0.75898768 11.78644574 7.51711108 0.73062670 5.81269670 8.82987455 2.66974342 7.77727663 0.68375145 2.67423132 9.75989944 4.81530261 4.58531014 7.78309557 2.09408137 4.59249361 9.71595367 3.44506807 2.71363352 13.67924236 4.71097123 4.64389546 13.63585908 3.35011980 2.68854346 11.59932286 0.72797127 2.64553347 5.80839175 4.79007293 4.61271814 11.62636263 2.09981915 4.56154526 5.79278777 3.40313643 2.67190465 7.79547882 6.11501109 2.67620641 9.71650351 10.18065155 4.58779092 7.79839083 7.51467107 4.59218984 9.77018137 8.80565750 2.68900233 13.58935942 10.32005534 4.58834297 13.66833841 8.93210155 2.67427362 11.74916127 6.10442287 2.64521729 5.78653853 10.21635436 4.59467759 11.75463477 7.50745833 4.56063335 5.80655332 8.82972716 4.57114743 16.68319003 8.05406155 2.71623622 15.02270381 5.65825060 0.84842717 14.93667451 2.29621675 2.56123393 4.50918049 5.86456526 0.64361097 4.48059531 2.34158997 2.78327286 14.91188396 0.51827397 0.95859319 15.16550154 8.17309248 2.56020968 4.47989301 0.44462298 0.64593166 4.52347966 7.74362021 6.54311142 15.02608562 5.71888517 4.70871027 14.94660035 2.29943704 6.39188060 4.51010869 5.86658153 4.47730649 4.48302637 2.34104215 6.60356217 14.94517196 0.48645783 4.54850519 15.05367674 8.05558364 6.39225632 4.48224253 0.44320264 4.47704609 4.51530917 7.74582625 0.08454384 15.02961280 1.63991402 7.15231599 4.42631367 6.51875451 1.40165241 4.39048520 1.68920187 2.01020654 15.04045368 1.15385066 0.20031956 15.75803331 7.97900734 7.15005814 4.39276633 1.09611852 1.40745767 4.43349719 7.09336608 7.18614574 15.76357848 5.61264686 3.93278154 15.04654792 1.65814359 3.32178051 4.42092729 6.51567066 5.23501297 4.39452017 1.68787409 5.83591641 15.05248945 1.13595509 3.31846384 4.39270200 1.09732449 5.23807882 4.42974866 7.09432800 3.35857749 18.37452432 7.04484409 3.43042181 17.30674615 6.98673655 6.10684677 17.09119536 7.77995484 2.81218934 17.21195322 4.26189143 4.29623594 17.20565434 9.54068458 0.94744599 16.91708939 5.91771519 3.50501634 19.91262547 6.89527278 4.45253007 19.36271744 5.56634066 -------------------------------------------------------------------------------------------------------- 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 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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 2359 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2098430E+04 (-0.1159927E+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 = 22492.92175275 -Hartree energ DENC = -36676.26101346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75659935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01124077 eigenvalues EBANDS = -528.08566687 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.43026542 eV energy without entropy = 2098.41902465 energy(sigma->0) = 2098.42651850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2237129E+04 (-0.2146298E+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 = 22492.92175275 -Hartree energ DENC = -36676.26101346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75659935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00430012 eigenvalues EBANDS = -2765.20814360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.69915196 eV energy without entropy = -138.70345208 energy(sigma->0) = -138.70058534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3246193E+03 (-0.3193061E+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 = 22492.92175275 -Hartree energ DENC = -36676.26101346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75659935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03188484 eigenvalues EBANDS = -3089.79124775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.31844107 eV energy without entropy = -463.28655623 energy(sigma->0) = -463.30781279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1319370E+02 (-0.1314724E+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 = 22492.92175275 -Hartree energ DENC = -36676.26101346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75659935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03004341 eigenvalues EBANDS = -3102.98678479 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.51213669 eV energy without entropy = -476.48209327 energy(sigma->0) = -476.50212222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4582668E+00 (-0.4580550E+00) number of electron 325.9999877 magnetization augmentation part 12.3333644 magnetization Broyden mixing: rms(total) = 0.43305E+01 rms(broyden)= 0.43275E+01 rms(prec ) = 0.45330E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -36676.26101346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75659935 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03000156 eigenvalues EBANDS = -3103.44509345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.97040349 eV energy without entropy = -476.94040193 energy(sigma->0) = -476.96040297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2273826E+02 (-0.1488750E+02) number of electron 325.9999936 magnetization augmentation part 7.8896111 magnetization Broyden mixing: rms(total) = 0.41668E+01 rms(broyden)= 0.41647E+01 rms(prec ) = 0.45707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5303 0.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37067.54447112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.91719476 PAW double counting = 19959.87792020 -19291.42216896 entropy T*S EENTRO = 0.01915077 eigenvalues EBANDS = -2709.88339769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.23214508 eV energy without entropy = -454.25129585 energy(sigma->0) = -454.23852867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.8960714E+00 (-0.3829186E+01) number of electron 325.9999897 magnetization augmentation part 9.6065691 magnetization Broyden mixing: rms(total) = 0.21847E+01 rms(broyden)= 0.21817E+01 rms(prec ) = 0.23228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7599 1.1604 0.3595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37101.08126552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.44646187 PAW double counting = 23510.55903351 -22840.15637044 entropy T*S EENTRO = -0.02063339 eigenvalues EBANDS = -2675.88692667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.33607370 eV energy without entropy = -453.31544030 energy(sigma->0) = -453.32919590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6665232E+01 (-0.9778007E+00) number of electron 325.9999900 magnetization augmentation part 9.6533046 magnetization Broyden mixing: rms(total) = 0.13609E+01 rms(broyden)= 0.13607E+01 rms(prec ) = 0.14976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1083 0.4013 0.9464 1.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37149.78269193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28127547 PAW double counting = 29063.45100513 -28394.01039201 entropy T*S EENTRO = -0.01285431 eigenvalues EBANDS = -2624.40081110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.67084181 eV energy without entropy = -446.65798749 energy(sigma->0) = -446.66655704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.6744354E+00 (-0.3023214E+01) number of electron 325.9999917 magnetization augmentation part 8.8234653 magnetization Broyden mixing: rms(total) = 0.12030E+01 rms(broyden)= 0.11932E+01 rms(prec ) = 0.12553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 1.9551 0.9646 0.3840 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37176.58609295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59563116 PAW double counting = 34787.56781647 -34119.28265222 entropy T*S EENTRO = 0.04047112 eigenvalues EBANDS = -2603.48407771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.34527719 eV energy without entropy = -447.38574830 energy(sigma->0) = -447.35876756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.8272906E+00 (-0.3304317E+00) number of electron 325.9999919 magnetization augmentation part 8.7978817 magnetization Broyden mixing: rms(total) = 0.10917E+01 rms(broyden)= 0.10912E+01 rms(prec ) = 0.11490E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8678 1.8788 0.9612 0.4026 0.5481 0.5481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37177.26033692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.60554815 PAW double counting = 34883.64156842 -34215.09131431 entropy T*S EENTRO = 0.02659219 eigenvalues EBANDS = -2602.24367109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.51798662 eV energy without entropy = -446.54457881 energy(sigma->0) = -446.52685068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.8911642E+00 (-0.5779100E-01) number of electron 325.9999915 magnetization augmentation part 8.8849074 magnetization Broyden mixing: rms(total) = 0.88886E+00 rms(broyden)= 0.88848E+00 rms(prec ) = 0.93674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9701 1.6358 1.2361 1.2361 0.8855 0.4048 0.4221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37176.32801789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29240581 PAW double counting = 34460.66355894 -33791.72040899 entropy T*S EENTRO = 0.02614546 eigenvalues EBANDS = -2602.36413269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62682241 eV energy without entropy = -445.65296787 energy(sigma->0) = -445.63553756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1360396E+01 (-0.2063594E+00) number of electron 325.9999906 magnetization augmentation part 9.4017480 magnetization Broyden mixing: rms(total) = 0.59178E+00 rms(broyden)= 0.58362E+00 rms(prec ) = 0.64558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 2.2869 0.9070 0.9070 1.0153 1.0153 0.4094 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37181.68596815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.72211685 PAW double counting = 33625.82915245 -32956.13681091 entropy T*S EENTRO = -0.07915768 eigenvalues EBANDS = -2595.71938557 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26642606 eV energy without entropy = -444.18726838 energy(sigma->0) = -444.24004017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1224548E+00 (-0.3170520E+00) number of electron 325.9999919 magnetization augmentation part 8.9581163 magnetization Broyden mixing: rms(total) = 0.47026E+00 rms(broyden)= 0.46249E+00 rms(prec ) = 0.51342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9005 2.3434 0.9444 0.9444 0.9422 0.9422 0.4240 0.4240 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37185.46963838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95653345 PAW double counting = 34625.50706796 -33955.94576423 entropy T*S EENTRO = 0.02063990 eigenvalues EBANDS = -2593.26134652 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38888086 eV energy without entropy = -444.40952077 energy(sigma->0) = -444.39576083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1548163E+00 (-0.1446371E-01) number of electron 325.9999917 magnetization augmentation part 9.0275857 magnetization Broyden mixing: rms(total) = 0.26615E+00 rms(broyden)= 0.26613E+00 rms(prec ) = 0.29545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 2.3273 1.1950 1.1950 0.9651 0.5706 0.5706 0.5316 0.3962 0.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37187.65246483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95960835 PAW double counting = 34612.71394206 -33943.12867776 entropy T*S EENTRO = -0.02428965 eigenvalues EBANDS = -2590.90580970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23406458 eV energy without entropy = -444.20977493 energy(sigma->0) = -444.22596803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2827012E-01 (-0.9607355E-02) number of electron 325.9999915 magnetization augmentation part 9.1033546 magnetization Broyden mixing: rms(total) = 0.13703E+00 rms(broyden)= 0.13614E+00 rms(prec ) = 0.14854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0310 2.3540 1.5973 1.5973 1.0435 1.0435 0.6870 0.6870 0.5330 0.3837 0.3837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37190.36405680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93770286 PAW double counting = 34653.00257995 -33983.38753201 entropy T*S EENTRO = -0.01996118 eigenvalues EBANDS = -2588.17815423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20579447 eV energy without entropy = -444.18583328 energy(sigma->0) = -444.19914074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.4424198E-01 (-0.3220770E-02) number of electron 325.9999910 magnetization augmentation part 9.2828675 magnetization Broyden mixing: rms(total) = 0.30355E+00 rms(broyden)= 0.30019E+00 rms(prec ) = 0.33169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 2.4958 1.5463 1.5463 1.2038 1.2038 0.8101 0.6204 0.6204 0.4778 0.3980 0.3554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37198.32207966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08753667 PAW double counting = 34747.42993234 -34077.80224239 entropy T*S EENTRO = -0.06573626 eigenvalues EBANDS = -2580.38107411 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25003645 eV energy without entropy = -444.18430019 energy(sigma->0) = -444.22812436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.2751664E-01 (-0.2101436E-02) number of electron 325.9999914 magnetization augmentation part 9.1325481 magnetization Broyden mixing: rms(total) = 0.62711E-01 rms(broyden)= 0.57059E-01 rms(prec ) = 0.61685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 2.4968 1.5227 1.5227 1.4832 0.9967 0.8340 0.8340 0.6056 0.6056 0.4463 0.4057 0.3454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37199.96333954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22641960 PAW double counting = 34853.50222306 -34183.91727100 entropy T*S EENTRO = -0.02247592 eigenvalues EBANDS = -2578.85170295 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22251982 eV energy without entropy = -444.20004389 energy(sigma->0) = -444.21502784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1320407E-01 (-0.5635039E-03) number of electron 325.9999913 magnetization augmentation part 9.1573520 magnetization Broyden mixing: rms(total) = 0.21929E-01 rms(broyden)= 0.21876E-01 rms(prec ) = 0.23735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0625 2.4857 1.9315 1.9315 1.2101 1.2101 0.9702 0.9702 0.6150 0.6150 0.6667 0.4562 0.4033 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37201.09266365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23541276 PAW double counting = 34847.68609305 -34178.09257193 entropy T*S EENTRO = -0.03069157 eigenvalues EBANDS = -2577.74492951 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23572388 eV energy without entropy = -444.20503232 energy(sigma->0) = -444.22549336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1880826E-02 (-0.2902531E-03) number of electron 325.9999914 magnetization augmentation part 9.1418343 magnetization Broyden mixing: rms(total) = 0.26889E-01 rms(broyden)= 0.26646E-01 rms(prec ) = 0.29379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 2.8313 1.9073 1.5299 1.3109 1.3109 1.0679 1.0679 0.7507 0.7507 0.6166 0.6166 0.4522 0.4039 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37202.38230769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28226826 PAW double counting = 34858.32955399 -34188.74971212 entropy T*S EENTRO = -0.02504861 eigenvalues EBANDS = -2576.49598549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23760471 eV energy without entropy = -444.21255610 energy(sigma->0) = -444.22925517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.7338813E-03 (-0.8880007E-04) number of electron 325.9999914 magnetization augmentation part 9.1562098 magnetization Broyden mixing: rms(total) = 0.14042E-01 rms(broyden)= 0.13690E-01 rms(prec ) = 0.15747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 2.7340 2.2628 1.5197 1.5197 1.1569 1.1569 0.8994 0.8994 0.6149 0.6149 0.8643 0.7032 0.4516 0.4039 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37203.84623534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30943965 PAW double counting = 34875.26978220 -34205.69694640 entropy T*S EENTRO = -0.03095650 eigenvalues EBANDS = -2575.04704915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23833859 eV energy without entropy = -444.20738209 energy(sigma->0) = -444.22801976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1716929E-02 (-0.6440603E-04) number of electron 325.9999913 magnetization augmentation part 9.1691652 magnetization Broyden mixing: rms(total) = 0.39481E-01 rms(broyden)= 0.39350E-01 rms(prec ) = 0.43762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 2.8189 2.2480 2.2480 1.4258 1.4258 0.9279 0.9279 0.8841 0.8841 0.6200 0.6200 0.7200 0.7200 0.4527 0.4038 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37204.17373936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29655943 PAW double counting = 34862.69544190 -34193.12034206 entropy T*S EENTRO = -0.03501242 eigenvalues EBANDS = -2574.70658997 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24005552 eV energy without entropy = -444.20504310 energy(sigma->0) = -444.22838471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1481443E-03 (-0.6159966E-04) number of electron 325.9999914 magnetization augmentation part 9.1496004 magnetization Broyden mixing: rms(total) = 0.70825E-02 rms(broyden)= 0.58712E-02 rms(prec ) = 0.67108E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 2.9576 2.3457 2.3457 1.3222 1.3222 1.3493 0.9130 0.9130 0.6187 0.6187 0.8671 0.8671 0.7715 0.7715 0.4530 0.4038 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37205.15383375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32650352 PAW double counting = 34875.78878873 -34206.22823421 entropy T*S EENTRO = -0.02753030 eigenvalues EBANDS = -2573.74922832 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23990738 eV energy without entropy = -444.21237708 energy(sigma->0) = -444.23073061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1693933E-02 (-0.3560850E-04) number of electron 325.9999914 magnetization augmentation part 9.1497699 magnetization Broyden mixing: rms(total) = 0.51380E-02 rms(broyden)= 0.50952E-02 rms(prec ) = 0.57618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0819 2.9242 2.4338 2.4338 1.3332 1.3332 1.2721 0.8935 0.8935 0.6190 0.6190 0.8636 0.8636 0.7669 0.7669 0.4532 0.4038 0.3467 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37205.69432850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33512185 PAW double counting = 34880.65658659 -34211.09896135 entropy T*S EENTRO = -0.02765609 eigenvalues EBANDS = -2573.21599076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24160131 eV energy without entropy = -444.21394522 energy(sigma->0) = -444.23238261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) :-0.3644814E-03 (-0.3863334E-05) number of electron 325.9999914 magnetization augmentation part 9.1456374 magnetization Broyden mixing: rms(total) = 0.13776E-01 rms(broyden)= 0.13735E-01 rms(prec ) = 0.15281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2247 3.8517 2.5964 2.5964 1.5653 1.5653 1.2192 1.2192 0.9522 0.9522 1.1136 0.6190 0.6190 0.8318 0.8318 0.7661 0.7661 0.4529 0.4038 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37205.87194177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34016947 PAW double counting = 34885.36293240 -34215.80755780 entropy T*S EENTRO = -0.02619071 eigenvalues EBANDS = -2573.04300432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24196579 eV energy without entropy = -444.21577508 energy(sigma->0) = -444.23323555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.5897512E-03 (-0.1815285E-04) number of electron 325.9999914 magnetization augmentation part 9.1471168 magnetization Broyden mixing: rms(total) = 0.92267E-02 rms(broyden)= 0.92206E-02 rms(prec ) = 0.10146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 4.1550 2.4303 2.4303 2.1743 1.3083 1.3083 1.2774 1.2774 0.9315 0.9315 0.6190 0.6190 0.7737 0.7737 0.7190 0.7190 0.3467 0.4038 0.4529 0.5361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37206.61955271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34740846 PAW double counting = 34892.93188611 -34223.37868644 entropy T*S EENTRO = -0.02702589 eigenvalues EBANDS = -2572.30021202 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24255554 eV energy without entropy = -444.21552965 energy(sigma->0) = -444.23354691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9317280E-04 (-0.4178217E-05) number of electron 325.9999914 magnetization augmentation part 9.1489231 magnetization Broyden mixing: rms(total) = 0.55342E-02 rms(broyden)= 0.55170E-02 rms(prec ) = 0.60357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 4.5998 2.4676 2.2955 2.2955 1.3001 1.3001 1.2602 1.2602 0.8232 0.8232 0.9128 0.9128 0.6192 0.6192 0.7396 0.7396 0.7465 0.7465 0.4529 0.4038 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37206.65870247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34362768 PAW double counting = 34890.29993559 -34220.74486693 entropy T*S EENTRO = -0.02763558 eigenvalues EBANDS = -2572.25863395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24264872 eV energy without entropy = -444.21501314 energy(sigma->0) = -444.23343686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.1080687E-03 (-0.1786167E-05) number of electron 325.9999914 magnetization augmentation part 9.1485751 magnetization Broyden mixing: rms(total) = 0.65126E-02 rms(broyden)= 0.65124E-02 rms(prec ) = 0.71651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 5.4561 2.7083 2.0896 1.7595 1.7595 1.2885 1.2885 1.1861 1.1861 0.9345 0.9345 0.6191 0.6191 0.9043 0.8378 0.8378 0.7764 0.6899 0.6899 0.3467 0.4038 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37206.69517802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34237550 PAW double counting = 34889.45957709 -34219.90402255 entropy T*S EENTRO = -0.02743138 eigenvalues EBANDS = -2572.22170438 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24275678 eV energy without entropy = -444.21532540 energy(sigma->0) = -444.23361299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.3655069E-04 (-0.1684646E-05) number of electron 325.9999914 magnetization augmentation part 9.1492060 magnetization Broyden mixing: rms(total) = 0.51076E-02 rms(broyden)= 0.51058E-02 rms(prec ) = 0.56058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 5.5182 2.7877 2.2438 1.7324 1.7324 1.3682 1.3682 1.1323 1.1323 0.9160 0.9160 0.6194 0.6194 0.8900 0.8900 0.9104 0.7216 0.7216 0.7226 0.7226 0.3467 0.4038 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37206.77321981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34224487 PAW double counting = 34888.12627436 -34218.57045649 entropy T*S EENTRO = -0.02765161 eigenvalues EBANDS = -2572.14361161 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24279333 eV energy without entropy = -444.21514172 energy(sigma->0) = -444.23357613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3523979E-04 (-0.4633089E-06) number of electron 325.9999914 magnetization augmentation part 9.1496979 magnetization Broyden mixing: rms(total) = 0.41457E-02 rms(broyden)= 0.41443E-02 rms(prec ) = 0.45594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 6.2263 2.8145 2.2878 2.2878 1.5671 1.3118 1.3118 1.4326 1.2552 1.2552 0.9505 0.9505 1.0171 0.6192 0.6192 0.8742 0.8742 0.7661 0.7661 0.7033 0.7033 0.3467 0.4038 0.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37206.78244480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34103604 PAW double counting = 34886.82982002 -34217.27319161 entropy T*S EENTRO = -0.02778843 eigenvalues EBANDS = -2572.13388674 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24282857 eV energy without entropy = -444.21504015 energy(sigma->0) = -444.23356577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.6493418E-04 (-0.1005368E-05) number of electron 325.9999914 magnetization augmentation part 9.1518569 magnetization Broyden mixing: rms(total) = 0.84127E-03 rms(broyden)= 0.69085E-03 rms(prec ) = 0.77169E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 6.7923 3.0552 2.2153 2.0899 2.0899 1.2243 1.2243 1.3145 1.3145 1.3692 1.3692 0.9334 0.9334 0.6192 0.6192 0.8826 0.8826 0.3467 0.4038 0.4529 0.7554 0.7461 0.7461 0.7116 0.7116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37206.83982476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33798796 PAW double counting = 34883.87376728 -34214.31491426 entropy T*S EENTRO = -0.02853740 eigenvalues EBANDS = -2572.07499927 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24289351 eV energy without entropy = -444.21435611 energy(sigma->0) = -444.23338104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3605198E-04 (-0.5001808E-06) number of electron 325.9999914 magnetization augmentation part 9.1520297 magnetization Broyden mixing: rms(total) = 0.88754E-03 rms(broyden)= 0.88047E-03 rms(prec ) = 0.97992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 6.9778 2.7880 2.4901 2.4901 1.6763 1.6763 1.6347 1.2219 1.2219 1.3157 1.3157 0.9299 0.9299 0.6192 0.6192 0.3467 0.4038 0.4529 0.9001 0.9001 0.7255 0.7255 0.7838 0.7838 0.7733 0.6454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37206.85643124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33747645 PAW double counting = 34883.37688268 -34213.81761936 entropy T*S EENTRO = -0.02857315 eigenvalues EBANDS = -2572.05829188 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24292956 eV energy without entropy = -444.21435641 energy(sigma->0) = -444.23340518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9222989E-05 (-0.8408169E-07) number of electron 325.9999914 magnetization augmentation part 9.1520297 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22492.92175275 -Hartree energ DENC = -37206.86935388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33767739 PAW double counting = 34883.46887948 -34213.90969515 entropy T*S EENTRO = -0.02857003 eigenvalues EBANDS = -2572.04550355 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24293878 eV energy without entropy = -444.21436876 energy(sigma->0) = -444.23341544 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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0.967E+01 0.112E-01 -.969E-02 -.159E-01 ----------------------------------------------------------------------------------------------- -.663E+02 0.652E+01 0.117E+02 -.114E-12 0.273E-11 0.000E+00 0.663E+02 -.637E+01 -.117E+02 -.641E-02 -.127E+00 0.115E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50168 7.78280 0.68397 -0.003403 -0.009731 0.019738 6.50378 9.75676 4.82156 0.007007 -0.002199 0.009093 0.75428 7.77862 2.09341 -0.001227 -0.002550 -0.012494 0.75443 9.70812 3.44772 0.001002 -0.010342 0.001694 6.55879 13.69888 4.73413 -0.013093 -0.028772 -0.039364 0.79446 13.61257 3.33485 -0.005583 0.018082 0.015819 6.51748 11.62232 0.70017 -0.008981 -0.004412 0.020862 6.47740 5.80902 4.79173 0.000704 -0.002705 -0.001350 0.76378 11.61045 2.09298 0.015499 0.014471 0.004545 0.72928 5.79062 3.40316 -0.001639 0.000686 0.001128 2.53730 16.64447 5.73022 -0.044260 -0.023613 -0.045202 6.50602 7.79419 6.11909 -0.004644 -0.009451 0.000348 6.50963 9.72180 10.17716 -0.003449 -0.011800 0.002869 0.75901 7.80942 7.51883 -0.002163 -0.010924 -0.010737 0.76216 9.78915 8.80354 0.004136 -0.004403 0.001827 6.52316 13.62107 10.28614 -0.015168 0.004069 0.001684 0.78454 13.71497 8.94005 -0.023737 -0.048934 0.029440 6.51333 11.74995 6.10051 0.008581 -0.001703 0.014255 6.47705 5.78938 10.21526 -0.001437 0.009903 0.005033 0.75899 11.78645 7.51711 0.004724 -0.011092 -0.003355 0.73063 5.81270 8.82987 -0.003316 -0.005364 0.008127 2.66974 7.77728 0.68375 0.002657 -0.000827 0.017722 2.67423 9.75990 4.81530 -0.001412 0.008532 0.009822 4.58531 7.78310 2.09408 0.004275 -0.007726 -0.015323 4.59249 9.71595 3.44507 0.008674 -0.012919 0.004131 2.71363 13.67924 4.71097 -0.000047 -0.111432 -0.086892 4.64390 13.63586 3.35012 0.001728 0.000313 0.009385 2.68854 11.59932 0.72797 0.007652 0.021336 -0.019595 2.64553 5.80839 4.79007 0.000641 -0.004386 -0.003064 4.61272 11.62636 2.09982 -0.013716 0.021557 0.031497 4.56155 5.79279 3.40314 0.004651 0.008727 0.000330 2.67190 7.79548 6.11501 0.005733 -0.001429 0.004225 2.67621 9.71650 10.18065 0.010125 -0.006059 0.010559 4.58779 7.79839 7.51467 0.003634 -0.001771 0.000554 4.59219 9.77018 8.80566 -0.001920 -0.001731 -0.001055 2.68900 13.58936 10.32006 0.007274 0.016718 -0.008735 4.58834 13.66834 8.93210 -0.007391 -0.140020 0.094239 2.67427 11.74916 6.10442 0.005003 -0.005132 0.015419 2.64522 5.78654 10.21635 0.002545 -0.000000 0.002744 4.59468 11.75463 7.50746 -0.000653 0.014632 -0.001164 4.56063 5.80655 8.82973 0.002684 -0.003161 0.004064 4.57115 16.68319 8.05406 -0.080576 0.046546 0.059076 2.71624 15.02270 5.65825 0.031910 -0.014868 0.047118 0.84843 14.93667 2.29622 0.007228 -0.012774 0.026679 2.56123 4.50918 5.86457 0.002322 -0.001211 0.003024 0.64361 4.48060 2.34159 0.003632 0.000776 0.000448 2.78327 14.91188 0.51827 0.008615 -0.017751 -0.021795 0.95859 15.16550 8.17309 -0.202906 0.206559 -0.086742 2.56021 4.47989 0.44462 0.002688 -0.003118 -0.000716 0.64593 4.52348 7.74362 0.001966 0.000188 -0.000695 6.54311 15.02609 5.71889 0.036890 0.108100 -0.013090 4.70871 14.94660 2.29944 0.010777 -0.004341 0.022213 6.39188 4.51011 5.86658 0.003733 0.000089 0.000580 4.47731 4.48303 2.34104 0.003159 0.007531 0.000658 6.60356 14.94517 0.48646 0.006353 -0.010527 -0.022251 4.54851 15.05368 8.05558 -0.009602 -0.052059 -0.077337 6.39226 4.48224 0.44320 0.004254 0.006075 -0.002046 4.47705 4.51531 7.74583 0.003521 -0.001118 0.001860 0.08454 15.02961 1.63991 -0.007518 -0.001154 0.010112 7.15232 4.42631 6.51875 0.000743 0.003226 -0.000593 1.40165 4.39049 1.68920 0.001473 0.005309 0.003483 2.01021 15.04045 1.15385 -0.005505 -0.016022 0.009556 0.20032 15.75803 7.97901 0.119945 -0.155016 0.056409 7.15006 4.39277 1.09612 0.000127 0.006472 -0.003541 1.40746 4.43350 7.09337 0.000797 0.008199 0.002684 7.18615 15.76358 5.61265 -0.091457 -0.100581 0.006174 3.93278 15.04655 1.65814 -0.003344 -0.005449 0.007244 3.32178 4.42093 6.51567 0.000763 0.008753 0.000236 5.23501 4.39452 1.68787 -0.001339 0.003957 0.004127 5.83592 15.05249 1.13596 -0.001006 0.001624 0.010432 3.31846 4.39270 1.09732 -0.001585 0.002922 -0.003483 5.23808 4.42975 7.09433 0.000579 0.002103 0.002385 3.35858 18.37452 7.04484 0.097082 -0.436863 -0.109198 3.43042 17.30675 6.98674 -0.082063 0.109838 0.102025 6.10685 17.09120 7.77995 -0.072625 0.007408 -0.017555 2.81219 17.21195 4.26189 0.070539 0.006367 0.118314 4.29624 17.20565 9.54068 0.047256 0.021617 -0.003998 0.94745 16.91709 5.91772 0.009423 0.051254 -0.060123 3.50502 19.91263 6.89527 0.151467 0.159258 -0.220445 4.45253 19.36272 5.56634 -0.019402 0.404245 0.055948 ----------------------------------------------------------------------------------- total drift: 0.019634 0.019341 -0.025786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2429387836 eV energy without entropy= -444.2143687579 energy(sigma->0) = -444.23341544 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.056 1.704 2 0.723 0.927 0.061 1.711 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.925 0.165 1.795 6 0.710 0.925 0.151 1.786 7 0.726 0.939 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.628 0.951 0.479 2.059 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.710 0.927 0.151 1.788 17 0.705 0.926 0.166 1.797 18 0.726 0.920 0.056 1.701 19 0.706 0.916 0.148 1.770 20 0.726 0.915 0.055 1.696 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.924 0.057 1.705 25 0.723 0.932 0.062 1.717 26 0.704 0.919 0.169 1.792 27 0.710 0.921 0.151 1.783 28 0.726 0.942 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.726 0.937 0.059 1.722 31 0.706 0.916 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.930 0.152 1.792 37 0.703 0.921 0.172 1.796 38 0.725 0.920 0.055 1.700 39 0.706 0.917 0.148 1.772 40 0.725 0.918 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.628 0.956 0.486 2.070 43 1.236 2.977 0.005 4.218 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 4.187 47 1.247 2.936 0.009 4.192 48 1.245 2.941 0.010 4.196 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.943 0.010 4.196 52 1.247 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.934 0.009 4.191 56 1.235 2.981 0.005 4.221 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.146 0.006 0.000 0.152 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 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.136 0.004 0.000 0.140 74 0.961 2.259 0.008 3.228 75 1.472 3.752 0.005 5.230 76 1.475 3.749 0.006 5.229 77 1.474 3.751 0.006 5.230 78 1.471 3.757 0.005 5.233 79 1.500 3.569 0.003 5.072 80 1.503 3.549 0.002 5.055 -------------------------------------------------- tot 61.82 110.38 5.01 177.21 total amount of memory used by VASP MPI-rank0 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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): 802.257 User time (sec): 800.377 System time (sec): 1.880 Elapsed time (sec): 802.403 Maximum memory used (kb): 1593800. Average memory used (kb): N/A Minor page faults: 180736 Major page faults: 0 Voluntary context switches: 9994