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 21:37:20 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 4 2.36 25 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 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.102 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.850 0.459 0.064- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 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 0.339 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.69 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 15 2.36 35 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 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.35 37 2.37 17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.693- 15 2.37 38 2.37 18 2.37 17 2.41 21 0.095 0.229 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 39 2.38 24 2.38 23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36 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 0.353 0.540 0.434- 43 1.64 6 2.37 27 2.38 38 2.39 27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.38 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 0.193- 25 2.34 7 2.36 27 2.36 28 2.36 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 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.351 0.537 0.953- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.599 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.349 0.464 0.564- 23 2.36 40 2.37 20 2.37 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.604 0.660 0.738- 77 1.60 75 1.61 56 1.64 74 1.70 43 0.352 0.593 0.520- 11 1.64 26 1.64 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 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 0.124 0.598 0.752- 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 0.855 0.594 0.527- 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 0.595 0.743- 42 1.64 37 1.65 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 0.107- 47 1.01 63 0.026 0.623 0.737- 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 0.623 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.173 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 0.683 0.175 0.655- 58 1.01 73 0.434 0.747 0.656- 79 0.95 74 0.472 0.686 0.627- 11 1.69 42 1.70 75 0.806 0.675 0.720- 42 1.61 76 0.363 0.679 0.385- 11 1.58 77 0.558 0.680 0.874- 42 1.60 78 0.133 0.669 0.546- 11 1.62 79 0.417 0.784 0.675- 73 0.95 80 0.586 0.742 0.522- 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) 0.848443420 0.307148180 0.062999990 0.848613430 0.385310890 0.444974870 0.098439600 0.307038610 0.193215220 0.098517910 0.383362380 0.318060350 0.856439070 0.541076800 0.436832210 0.102417550 0.537306420 0.306658680 0.850167040 0.458996030 0.064283220 0.845232650 0.229288200 0.442204390 0.099141600 0.458451690 0.192605100 0.095102420 0.228537110 0.313979370 0.338722900 0.657952810 0.521342170 0.848900010 0.307680810 0.564534090 0.849365080 0.383932540 0.938987020 0.099079470 0.308298860 0.693870450 0.099371990 0.386481420 0.812009330 0.851371880 0.537856120 0.949291630 0.101587380 0.541614470 0.824818870 0.850013840 0.464053580 0.562954470 0.845143690 0.228435400 0.942605310 0.099102460 0.465089550 0.693139420 0.095277370 0.229426310 0.814677280 0.348253400 0.306976860 0.062962790 0.348729290 0.385455110 0.444752070 0.598228270 0.307113360 0.193241940 0.598837670 0.383564990 0.317864740 0.353394450 0.539936340 0.433999670 0.607257260 0.538112370 0.308246440 0.350598230 0.458014430 0.066911560 0.345155590 0.229271750 0.442069030 0.602009500 0.458905520 0.193202930 0.595166430 0.228569700 0.314028750 0.348661450 0.307823170 0.563980760 0.349019400 0.383587150 0.939241150 0.598503000 0.307943450 0.693509780 0.599035950 0.385880960 0.812152270 0.350618820 0.536657700 0.952500570 0.598689600 0.540055580 0.824020580 0.348796360 0.463554930 0.563610680 0.345071540 0.228392970 0.942725710 0.599297080 0.464133480 0.692374630 0.595039020 0.229266620 0.814674350 0.603620030 0.659841370 0.737714510 0.351578390 0.593324460 0.520259360 0.111005780 0.589750220 0.211881050 0.334142290 0.178018270 0.541167780 0.083812770 0.176879090 0.215984260 0.362824710 0.588882180 0.047608790 0.123819610 0.598493390 0.752106600 0.333963860 0.176873000 0.041085110 0.084180730 0.178533030 0.714578370 0.854836360 0.593501980 0.527377500 0.614393100 0.589997600 0.211800920 0.833993400 0.178072300 0.541406290 0.584110910 0.176935830 0.215951620 0.861731300 0.590071570 0.044727920 0.594139030 0.595147080 0.743224920 0.833984770 0.176912170 0.040994310 0.584117630 0.178306380 0.714748080 0.011198250 0.593414180 0.151491530 0.933221240 0.174661660 0.601518900 0.182793270 0.173241480 0.155875590 0.262074850 0.593944320 0.106539200 0.026078110 0.622590990 0.737194820 0.932978790 0.173331040 0.101140740 0.183508940 0.174896080 0.654616550 0.937589140 0.622742010 0.517516850 0.512935990 0.594094090 0.152653550 0.433326600 0.174436910 0.601236590 0.683054230 0.173383250 0.155767840 0.761553390 0.594225990 0.104834580 0.432948380 0.173321520 0.101227820 0.683413180 0.174793420 0.654693670 0.433515500 0.747413890 0.655927230 0.471697150 0.686047590 0.627392760 0.805783900 0.674600840 0.719709990 0.363111760 0.679022300 0.384885410 0.557691960 0.679857530 0.874253580 0.133223110 0.668532380 0.546258390 0.417094910 0.783842250 0.674740440 0.586182210 0.741946040 0.522044150 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) 0.84844342 0.30714818 0.06299999 0.84861343 0.38531089 0.44497487 0.09843960 0.30703861 0.19321522 0.09851791 0.38336238 0.31806035 0.85643907 0.54107680 0.43683221 0.10241755 0.53730642 0.30665868 0.85016704 0.45899603 0.06428322 0.84523265 0.22928820 0.44220439 0.09914160 0.45845169 0.19260510 0.09510242 0.22853711 0.31397937 0.33872290 0.65795281 0.52134217 0.84890001 0.30768081 0.56453409 0.84936508 0.38393254 0.93898702 0.09907947 0.30829886 0.69387045 0.09937199 0.38648142 0.81200933 0.85137188 0.53785612 0.94929163 0.10158738 0.54161447 0.82481887 0.85001384 0.46405358 0.56295447 0.84514369 0.22843540 0.94260531 0.09910246 0.46508955 0.69313942 0.09527737 0.22942631 0.81467728 0.34825340 0.30697686 0.06296279 0.34872929 0.38545511 0.44475207 0.59822827 0.30711336 0.19324194 0.59883767 0.38356499 0.31786474 0.35339445 0.53993634 0.43399967 0.60725726 0.53811237 0.30824644 0.35059823 0.45801443 0.06691156 0.34515559 0.22927175 0.44206903 0.60200950 0.45890552 0.19320293 0.59516643 0.22856970 0.31402875 0.34866145 0.30782317 0.56398076 0.34901940 0.38358715 0.93924115 0.59850300 0.30794345 0.69350978 0.59903595 0.38588096 0.81215227 0.35061882 0.53665770 0.95250057 0.59868960 0.54005558 0.82402058 0.34879636 0.46355493 0.56361068 0.34507154 0.22839297 0.94272571 0.59929708 0.46413348 0.69237463 0.59503902 0.22926662 0.81467435 0.60362003 0.65984137 0.73771451 0.35157839 0.59332446 0.52025936 0.11100578 0.58975022 0.21188105 0.33414229 0.17801827 0.54116778 0.08381277 0.17687909 0.21598426 0.36282471 0.58888218 0.04760879 0.12381961 0.59849339 0.75210660 0.33396386 0.17687300 0.04108511 0.08418073 0.17853303 0.71457837 0.85483636 0.59350198 0.52737750 0.61439310 0.58999760 0.21180092 0.83399340 0.17807230 0.54140629 0.58411091 0.17693583 0.21595162 0.86173130 0.59007157 0.04472792 0.59413903 0.59514708 0.74322492 0.83398477 0.17691217 0.04099431 0.58411763 0.17830638 0.71474808 0.01119825 0.59341418 0.15149153 0.93322124 0.17466166 0.60151890 0.18279327 0.17324148 0.15587559 0.26207485 0.59394432 0.10653920 0.02607811 0.62259099 0.73719482 0.93297879 0.17333104 0.10114074 0.18350894 0.17489608 0.65461655 0.93758914 0.62274201 0.51751685 0.51293599 0.59409409 0.15265355 0.43332660 0.17443691 0.60123659 0.68305423 0.17338325 0.15576784 0.76155339 0.59422599 0.10483458 0.43294838 0.17332152 0.10122782 0.68341318 0.17479342 0.65469367 0.43351550 0.74741389 0.65592723 0.47169715 0.68604759 0.62739276 0.80578390 0.67460084 0.71970999 0.36311176 0.67902230 0.38488541 0.55769196 0.67985753 0.87425358 0.13322311 0.66853238 0.54625839 0.41709491 0.78384225 0.67474044 0.58618221 0.74194604 0.52204415 position of ions in cartesian coordinates (Angst): 6.50170677 7.77889624 0.68274727 6.50300958 9.75846066 4.82230836 0.75435250 7.77612124 2.09392358 0.75495260 9.70911231 3.44690271 6.56297824 13.70341925 4.73406424 0.78483593 13.60792985 3.32333985 6.51491504 11.62462525 0.69665397 6.47710232 5.80699881 4.79228395 0.75973199 11.61083919 2.08731155 0.72877935 5.78797656 3.40267607 2.59566745 16.66344446 5.64992065 6.50520567 7.79238573 6.11800271 6.50876954 9.72355229 10.17604647 0.75925589 7.80803859 7.51965447 0.76149750 9.78810574 8.79995623 6.52414785 13.62185167 10.28772021 0.77847425 13.71703639 8.93877655 6.51374106 11.75271378 6.10088396 6.47642061 5.78540063 10.21525882 0.75943206 11.77895096 7.51173211 0.73012001 5.81049661 8.82886950 2.66870063 7.77455735 0.68234413 2.67234742 9.76211321 4.81989382 4.58428306 7.77801438 2.09421315 4.58895295 9.71424365 3.44478283 2.70809701 13.67453573 4.70336726 4.65347311 13.62834151 3.34054681 2.68666930 11.59976506 0.72513797 2.64496180 5.80658219 4.79081702 4.61325900 11.62233298 2.09379039 4.56081987 5.78880194 3.40321121 2.67182756 7.79599117 6.11200613 2.67457056 9.71480488 10.17880055 4.58638834 7.79903740 7.51574580 4.59047239 9.77289837 8.80150531 2.68682708 13.59150024 10.32249633 4.58781827 13.67755563 8.93012527 2.67286139 11.74008487 6.10799548 2.64431772 5.78432604 10.21656363 4.59247345 11.75473734 7.50344388 4.55984351 5.80645227 8.82883775 4.62560065 16.71127450 7.99480395 2.69418036 15.02665394 5.63818595 0.85064839 14.93613202 2.29621003 2.56056578 4.50852631 5.86477594 0.64226564 4.47967521 2.34067758 2.78036204 14.91414787 0.51594884 0.94884205 15.15756329 8.15077477 2.55919846 4.47952097 0.44525002 0.64508535 4.52156322 7.74407159 6.55069651 15.03114985 5.71532709 4.70815576 14.94239722 2.29534164 6.39097482 4.50989468 5.86736073 4.47610031 4.48111222 2.34032385 6.60353313 14.94427060 0.48472810 4.55294680 15.07281398 8.05452170 6.39090869 4.48051300 0.44426600 4.47615181 4.51582304 7.74591078 0.08581331 15.02892621 1.64175310 7.15136768 4.42351613 6.51881671 1.40076311 4.38754837 1.68926430 2.00830578 15.04235264 1.15459301 0.19983916 15.76786393 7.98917193 7.14950977 4.38981659 1.09608850 1.40624736 4.42945310 7.09424975 7.18483934 15.77168869 5.60846466 3.93067978 15.04614574 1.65434621 3.32062507 4.41782407 6.51575725 5.23431287 4.39113887 1.68809658 5.83585978 15.04948627 1.13611960 3.31772673 4.38957548 1.09703220 5.23706354 4.42685311 7.09508552 3.32207263 18.92915366 7.10845393 3.61466243 17.37497847 6.79921846 6.17480260 17.08507579 7.79968429 2.78256173 17.19705457 4.17110326 4.27364926 17.21820778 9.47451335 1.02090201 16.93138476 5.91994420 3.19624000 19.85174559 7.31233758 4.49197289 18.79067380 5.65752819 -------------------------------------------------------------------------------------------------------- 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 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. 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 2347 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2091779E+04 (-0.1161095E+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 = 22800.19927223 -Hartree energ DENC = -36978.85828019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76535866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00506421 eigenvalues EBANDS = -539.41951672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.77925107 eV energy without entropy = 2091.77418686 energy(sigma->0) = 2091.77756300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2230919E+04 (-0.2142247E+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 = 22800.19927223 -Hartree energ DENC = -36978.85828019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76535866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00863958 eigenvalues EBANDS = -2770.32435818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.13929418 eV energy without entropy = -139.13065460 energy(sigma->0) = -139.13641432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3257013E+03 (-0.3214539E+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 = 22800.19927223 -Hartree energ DENC = -36978.85828019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76535866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02957957 eigenvalues EBANDS = -3096.00473310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.84060909 eV energy without entropy = -464.81102951 energy(sigma->0) = -464.83074923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1274164E+02 (-0.1268991E+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 = 22800.19927223 -Hartree energ DENC = -36978.85828019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76535866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02989527 eigenvalues EBANDS = -3108.74605375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.58224543 eV energy without entropy = -477.55235016 energy(sigma->0) = -477.57228034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4739472E+00 (-0.4736605E+00) number of electron 325.9999853 magnetization augmentation part 12.2588824 magnetization Broyden mixing: rms(total) = 0.43024E+01 rms(broyden)= 0.42991E+01 rms(prec ) = 0.45001E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -36978.85828019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76535866 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02994386 eigenvalues EBANDS = -3109.21995236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.05619264 eV energy without entropy = -478.02624878 energy(sigma->0) = -478.04621135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2926650E+02 (-0.1484503E+02) number of electron 325.9999846 magnetization augmentation part 8.4513865 magnetization Broyden mixing: rms(total) = 0.37573E+01 rms(broyden)= 0.37551E+01 rms(prec ) = 0.40497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5995 0.5995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37379.62355186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45501024 PAW double counting = 19930.51496433 -19261.77420254 entropy T*S EENTRO = 0.00694529 eigenvalues EBANDS = -2699.45000472 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.78969282 eV energy without entropy = -448.79663811 energy(sigma->0) = -448.79200791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4613671E+01 (-0.2304058E+02) number of electron 325.9999878 magnetization augmentation part 9.4451394 magnetization Broyden mixing: rms(total) = 0.20595E+01 rms(broyden)= 0.20568E+01 rms(prec ) = 0.21824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7863 1.1644 0.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37406.19678723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38143536 PAW double counting = 24054.68380885 -23384.67477808 entropy T*S EENTRO = -0.02115307 eigenvalues EBANDS = -2678.65703625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.40336399 eV energy without entropy = -453.38221092 energy(sigma->0) = -453.39631297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.6131707E+01 (-0.9300069E+00) number of electron 325.9999879 magnetization augmentation part 9.5046906 magnetization Broyden mixing: rms(total) = 0.12793E+01 rms(broyden)= 0.12791E+01 rms(prec ) = 0.13841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 0.4627 0.9677 2.0674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37451.88135046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.73092347 PAW double counting = 29318.55043798 -28649.11922161 entropy T*S EENTRO = -0.00763678 eigenvalues EBANDS = -2630.62595608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.27165704 eV energy without entropy = -447.26402026 energy(sigma->0) = -447.26911145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.5127573E+00 (-0.3411615E+01) number of electron 325.9999856 magnetization augmentation part 8.9260276 magnetization Broyden mixing: rms(total) = 0.10422E+01 rms(broyden)= 0.10367E+01 rms(prec ) = 0.11036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 2.0447 0.9987 0.4332 0.3009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37478.76394796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56932682 PAW double counting = 35057.49938374 -34389.15297631 entropy T*S EENTRO = 0.01601741 eigenvalues EBANDS = -2608.00784991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.75889977 eV energy without entropy = -446.77491718 energy(sigma->0) = -446.76423891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.7811301E+00 (-0.4011057E+00) number of electron 325.9999855 magnetization augmentation part 8.9414933 magnetization Broyden mixing: rms(total) = 0.98621E+00 rms(broyden)= 0.98591E+00 rms(prec ) = 0.10458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 1.9202 0.9752 0.4627 0.5785 0.5785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37481.24027134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70132126 PAW double counting = 35260.00646841 -34591.41732399 entropy T*S EENTRO = 0.01504621 eigenvalues EBANDS = -2605.12415664 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97776965 eV energy without entropy = -445.99281586 energy(sigma->0) = -445.98278505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1225791E+01 (-0.1468954E+00) number of electron 325.9999859 magnetization augmentation part 9.0477428 magnetization Broyden mixing: rms(total) = 0.58834E+00 rms(broyden)= 0.58804E+00 rms(prec ) = 0.63826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 1.7706 1.0568 1.0568 0.9444 0.4735 0.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37481.21422690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.25677774 PAW double counting = 34570.64140572 -33901.67456731 entropy T*S EENTRO = 0.02024076 eigenvalues EBANDS = -2603.86275507 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.75197863 eV energy without entropy = -444.77221939 energy(sigma->0) = -444.75872555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.5023508E+00 (-0.1011945E+01) number of electron 325.9999879 magnetization augmentation part 9.4773220 magnetization Broyden mixing: rms(total) = 0.84389E+00 rms(broyden)= 0.83818E+00 rms(prec ) = 0.95682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 2.1591 0.9011 0.9011 0.9089 0.9089 0.4608 0.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37484.39854420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.17209428 PAW double counting = 34171.81736270 -33502.54202227 entropy T*S EENTRO = -0.01376447 eigenvalues EBANDS = -2601.37060187 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25432941 eV energy without entropy = -445.24056493 energy(sigma->0) = -445.24974125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.8015138E+00 (-0.8551803E-01) number of electron 325.9999862 magnetization augmentation part 9.1055828 magnetization Broyden mixing: rms(total) = 0.32844E+00 rms(broyden)= 0.32050E+00 rms(prec ) = 0.34132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9089 2.1738 1.1605 1.1605 0.8409 0.5951 0.5951 0.4572 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37486.41221381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19095032 PAW double counting = 34952.56153064 -34283.29794196 entropy T*S EENTRO = -0.02563354 eigenvalues EBANDS = -2599.55065367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45281558 eV energy without entropy = -444.42718204 energy(sigma->0) = -444.44427107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.5488112E-01 (-0.1311016E+00) number of electron 325.9999871 magnetization augmentation part 9.3342436 magnetization Broyden mixing: rms(total) = 0.40323E+00 rms(broyden)= 0.40112E+00 rms(prec ) = 0.45858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9889 2.1436 2.1436 0.8346 0.8346 1.0020 0.6582 0.5815 0.4442 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37487.02612811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15151841 PAW double counting = 34791.96585332 -34122.56101180 entropy T*S EENTRO = -0.05922095 eigenvalues EBANDS = -2599.05985401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50769670 eV energy without entropy = -444.44847575 energy(sigma->0) = -444.48795638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.8582324E-01 (-0.2928130E-01) number of electron 325.9999867 magnetization augmentation part 9.2497788 magnetization Broyden mixing: rms(total) = 0.17174E+00 rms(broyden)= 0.17092E+00 rms(prec ) = 0.19000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 2.1740 2.1740 1.0850 0.9494 0.9494 0.8261 0.8261 0.4955 0.4522 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37485.23496439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33155347 PAW double counting = 34741.62996983 -34072.15563285 entropy T*S EENTRO = -0.04290668 eigenvalues EBANDS = -2601.03103929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42187346 eV energy without entropy = -444.37896679 energy(sigma->0) = -444.40757124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.1970299E-03 (-0.8708633E-02) number of electron 325.9999864 magnetization augmentation part 9.1730318 magnetization Broyden mixing: rms(total) = 0.89090E-01 rms(broyden)= 0.85826E-01 rms(prec ) = 0.93421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0072 2.1195 2.1195 1.3372 0.9803 0.9803 0.7626 0.7626 0.7584 0.5535 0.4487 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37483.04712556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47843627 PAW double counting = 34805.55373462 -34136.09786578 entropy T*S EENTRO = 0.00666578 eigenvalues EBANDS = -2603.39666821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42167644 eV energy without entropy = -444.42834222 energy(sigma->0) = -444.42389836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6408705E-02 (-0.2341419E-02) number of electron 325.9999864 magnetization augmentation part 9.1690092 magnetization Broyden mixing: rms(total) = 0.90074E-01 rms(broyden)= 0.89425E-01 rms(prec ) = 0.94392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9838 2.2672 2.2672 1.4920 0.9459 0.9459 0.9609 0.7621 0.7621 0.5300 0.4493 0.2561 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37481.80078200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48091927 PAW double counting = 34788.14557430 -34118.67865698 entropy T*S EENTRO = -0.03060016 eigenvalues EBANDS = -2604.62568601 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42808514 eV energy without entropy = -444.39748498 energy(sigma->0) = -444.41788509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1010464E-02 (-0.4559864E-03) number of electron 325.9999864 magnetization augmentation part 9.1726564 magnetization Broyden mixing: rms(total) = 0.46233E-01 rms(broyden)= 0.46115E-01 rms(prec ) = 0.50232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 2.5297 2.5297 1.7011 0.9440 0.9440 0.9752 0.9752 0.7419 0.7419 0.4985 0.4510 0.2590 0.2590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37480.71639862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46846468 PAW double counting = 34788.02042015 -34118.53731202 entropy T*S EENTRO = -0.01887564 eigenvalues EBANDS = -2605.72451965 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42707468 eV energy without entropy = -444.40819903 energy(sigma->0) = -444.42078279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.6700886E-02 (-0.1160988E-02) number of electron 325.9999863 magnetization augmentation part 9.1632480 magnetization Broyden mixing: rms(total) = 0.67076E-01 rms(broyden)= 0.66677E-01 rms(prec ) = 0.76194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0586 2.5446 2.5446 2.1423 0.9976 0.9976 0.9679 0.8256 0.8256 0.7502 0.7502 0.5116 0.4504 0.2559 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37479.45718788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49026773 PAW double counting = 34801.63487211 -34132.15525038 entropy T*S EENTRO = -0.00320359 eigenvalues EBANDS = -2607.02442000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43377556 eV energy without entropy = -444.43057198 energy(sigma->0) = -444.43270770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1661781E-02 (-0.4463376E-03) number of electron 325.9999864 magnetization augmentation part 9.1746579 magnetization Broyden mixing: rms(total) = 0.29754E-01 rms(broyden)= 0.29398E-01 rms(prec ) = 0.33343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1135 2.6107 2.6107 2.5516 1.2102 1.2102 0.9077 0.9077 0.8652 0.8652 0.7450 0.7450 0.5056 0.4509 0.2584 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37478.89657553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48736842 PAW double counting = 34795.68125801 -34126.19601130 entropy T*S EENTRO = -0.01713656 eigenvalues EBANDS = -2607.57216326 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43211378 eV energy without entropy = -444.41497722 energy(sigma->0) = -444.42640159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2364301E-02 (-0.3826689E-03) number of electron 325.9999865 magnetization augmentation part 9.1898498 magnetization Broyden mixing: rms(total) = 0.90134E-02 rms(broyden)= 0.86836E-02 rms(prec ) = 0.10477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 3.0418 2.5828 2.5828 1.2834 1.2834 0.9271 0.9271 0.8994 0.8318 0.8318 0.7420 0.7420 0.5066 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37478.77609613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49247736 PAW double counting = 34807.14057138 -34137.65768644 entropy T*S EENTRO = -0.01653718 eigenvalues EBANDS = -2607.69835351 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43447808 eV energy without entropy = -444.41794090 energy(sigma->0) = -444.42896569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2672955E-02 (-0.1426269E-03) number of electron 325.9999865 magnetization augmentation part 9.1953347 magnetization Broyden mixing: rms(total) = 0.23458E-01 rms(broyden)= 0.23382E-01 rms(prec ) = 0.26322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 3.1971 2.2322 2.2322 1.5642 1.5642 0.9114 0.9114 0.9537 0.8660 0.8765 0.8765 0.7787 0.7787 0.5057 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37478.25446141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49998328 PAW double counting = 34800.24968400 -34130.76145349 entropy T*S EENTRO = -0.02048814 eigenvalues EBANDS = -2608.23156171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43715104 eV energy without entropy = -444.41666290 energy(sigma->0) = -444.43032166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4027784E-03 (-0.3167626E-04) number of electron 325.9999865 magnetization augmentation part 9.1930486 magnetization Broyden mixing: rms(total) = 0.18563E-01 rms(broyden)= 0.18560E-01 rms(prec ) = 0.20463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 3.3749 2.2184 2.2184 1.7575 1.7575 0.9200 0.9200 1.0943 1.0943 0.9014 0.9014 0.8413 0.7539 0.7539 0.5063 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37477.91672865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49873724 PAW double counting = 34796.24473212 -34126.75719026 entropy T*S EENTRO = -0.01970935 eigenvalues EBANDS = -2608.56854135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43755381 eV energy without entropy = -444.41784446 energy(sigma->0) = -444.43098403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1042232E-02 (-0.4932754E-04) number of electron 325.9999865 magnetization augmentation part 9.1924350 magnetization Broyden mixing: rms(total) = 0.86743E-02 rms(broyden)= 0.83831E-02 rms(prec ) = 0.94887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 3.9388 2.8266 2.1741 2.1741 1.3792 1.3792 0.9157 0.9157 0.9788 0.9788 0.9005 0.8050 0.8050 0.7541 0.7541 0.5064 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37477.56744781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49894934 PAW double counting = 34800.57027967 -34131.08591054 entropy T*S EENTRO = -0.01381340 eigenvalues EBANDS = -2608.92179974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43859605 eV energy without entropy = -444.42478265 energy(sigma->0) = -444.43399158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.7699725E-03 (-0.1385400E-04) number of electron 325.9999865 magnetization augmentation part 9.1918386 magnetization Broyden mixing: rms(total) = 0.77398E-02 rms(broyden)= 0.77215E-02 rms(prec ) = 0.84816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 4.9747 2.7762 2.2649 2.2649 1.4423 1.4423 0.9272 0.9272 0.9576 0.9576 0.8785 0.8785 0.8057 0.8057 0.7391 0.7391 0.5063 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37477.17763428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49272920 PAW double counting = 34798.60636494 -34129.12008241 entropy T*S EENTRO = -0.01372726 eigenvalues EBANDS = -2609.30816264 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43936602 eV energy without entropy = -444.42563876 energy(sigma->0) = -444.43479027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2782849E-03 (-0.1160674E-04) number of electron 325.9999865 magnetization augmentation part 9.1926681 magnetization Broyden mixing: rms(total) = 0.77712E-02 rms(broyden)= 0.77159E-02 rms(prec ) = 0.88856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 5.2711 2.8566 2.2874 2.2874 1.4015 1.4015 1.0125 1.0125 0.9178 0.9178 0.9699 0.8231 0.8231 0.7494 0.7494 0.7959 0.7959 0.5063 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37476.94236293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49066440 PAW double counting = 34796.15581830 -34126.66854114 entropy T*S EENTRO = -0.01644304 eigenvalues EBANDS = -2609.53992633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43964430 eV energy without entropy = -444.42320127 energy(sigma->0) = -444.43416329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1480 total energy-change (2. order) :-0.1045082E-03 (-0.6259652E-05) number of electron 325.9999864 magnetization augmentation part 9.1907766 magnetization Broyden mixing: rms(total) = 0.36750E-02 rms(broyden)= 0.36636E-02 rms(prec ) = 0.41358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 5.5961 2.8750 2.4219 2.1420 2.1420 1.1441 1.1441 0.9347 0.9347 1.0290 1.0290 0.9816 0.8585 0.8585 0.8364 0.8364 0.7553 0.7553 0.5063 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37476.80653407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49098586 PAW double counting = 34797.01446395 -34127.52884387 entropy T*S EENTRO = -0.01588868 eigenvalues EBANDS = -2609.67507844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43974881 eV energy without entropy = -444.42386013 energy(sigma->0) = -444.43445258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1150256E-03 (-0.7206601E-05) number of electron 325.9999864 magnetization augmentation part 9.1888837 magnetization Broyden mixing: rms(total) = 0.21464E-02 rms(broyden)= 0.20839E-02 rms(prec ) = 0.23210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 6.5309 2.6989 2.6989 2.2944 2.2944 1.2637 1.2637 1.0011 1.0011 0.9473 0.9473 0.9725 0.9725 0.8388 0.8388 0.7560 0.7560 0.8201 0.8201 0.5063 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37476.70012410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49207536 PAW double counting = 34799.68161101 -34130.19826762 entropy T*S EENTRO = -0.01476106 eigenvalues EBANDS = -2609.78154386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43986384 eV energy without entropy = -444.42510278 energy(sigma->0) = -444.43494348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.6903067E-04 (-0.1487166E-05) number of electron 325.9999864 magnetization augmentation part 9.1893178 magnetization Broyden mixing: rms(total) = 0.55056E-03 rms(broyden)= 0.54133E-03 rms(prec ) = 0.59683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 6.8080 3.2634 2.4564 2.1632 2.1632 1.4709 1.4709 1.0220 1.0220 0.9411 0.9411 1.0628 1.0628 0.8383 0.8383 0.8752 0.7489 0.7489 0.7646 0.7646 0.5063 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37476.62611085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49088141 PAW double counting = 34799.21624553 -34129.73221405 entropy T*S EENTRO = -0.01520071 eigenvalues EBANDS = -2609.85468064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43993287 eV energy without entropy = -444.42473216 energy(sigma->0) = -444.43486597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2435734E-04 (-0.3282212E-06) number of electron 325.9999864 magnetization augmentation part 9.1893808 magnetization Broyden mixing: rms(total) = 0.30855E-03 rms(broyden)= 0.30758E-03 rms(prec ) = 0.34348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 7.1236 3.2230 2.4501 2.4501 2.4614 1.3270 1.3270 1.1960 1.1960 0.9952 0.9952 0.9411 0.9411 0.8583 0.8583 0.8666 0.8666 0.8303 0.8303 0.7502 0.7502 0.5063 0.4508 0.2582 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37476.59103595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49026602 PAW double counting = 34798.99824612 -34129.51368091 entropy T*S EENTRO = -0.01521820 eigenvalues EBANDS = -2609.88968075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43995723 eV energy without entropy = -444.42473902 energy(sigma->0) = -444.43488449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9477568E-05 (-0.1495347E-06) number of electron 325.9999864 magnetization augmentation part 9.1893808 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22800.19927223 -Hartree energ DENC = -37476.57693864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49017876 PAW double counting = 34798.85721778 -34129.37258745 entropy T*S EENTRO = -0.01536205 eigenvalues EBANDS = -2609.90362154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43996670 eV energy without entropy = -444.42460465 energy(sigma->0) = -444.43484602 -------------------------------------------------------------------------------------------------------- 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 -89.8547 2 -89.8840 3 -89.8506 4 -89.8638 5 -89.9957 6 -90.0010 7 -89.7338 8 -90.1888 9 -89.7287 10 -90.1812 11 -90.6289 12 -89.8224 13 -89.8655 14 -89.8321 15 -89.9011 16 -89.9909 17 -89.9625 18 -89.8348 19 -90.1832 20 -89.8386 21 -90.1894 22 -89.8468 23 -89.8999 24 -89.8508 25 -89.8583 26 -90.1108 27 -89.9926 28 -89.7021 29 -90.1913 30 -89.7211 31 -90.1807 32 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----------------------------------------------------------------------------------- 6.50171 7.77890 0.68275 -0.008062 0.030710 0.008242 6.50301 9.75846 4.82231 -0.002849 -0.012958 -0.015357 0.75435 7.77612 2.09392 -0.005966 0.017315 -0.004878 0.75495 9.70911 3.44690 -0.024041 -0.015289 0.000787 6.56298 13.70342 4.73406 -0.036353 -0.045332 -0.020365 0.78484 13.60793 3.32334 0.113840 0.022056 0.112966 6.51492 11.62463 0.69665 -0.011877 -0.058894 0.005127 6.47710 5.80700 4.79228 -0.000607 -0.006105 -0.005416 0.75973 11.61084 2.08731 0.026901 -0.033714 0.001300 0.72878 5.78798 3.40268 0.001800 0.001018 0.004489 2.59567 16.66344 5.64992 -0.245974 0.155347 -0.262980 6.50521 7.79239 6.11800 0.000653 0.014533 0.006365 6.50877 9.72355 10.17605 -0.010327 -0.052220 -0.009792 0.75926 7.80804 7.51965 -0.008646 -0.021353 -0.030207 0.76150 9.78811 8.79996 -0.009069 -0.028637 0.035088 6.52415 13.62185 10.28772 -0.039432 0.040562 -0.054544 0.77847 13.71704 8.93878 0.057445 -0.071814 -0.049620 6.51374 11.75271 6.10088 -0.008262 -0.004847 -0.018019 6.47642 5.78540 10.21526 -0.001130 0.017080 -0.000018 0.75943 11.77895 7.51173 -0.018382 0.071835 0.082726 0.73012 5.81050 8.82887 -0.000450 -0.012056 0.014197 2.66870 7.77456 0.68234 0.008755 0.013943 0.017473 2.67235 9.76211 4.81989 0.004134 -0.040790 -0.070338 4.58428 7.77801 2.09421 0.005947 0.024451 -0.006675 4.58895 9.71424 3.44478 0.025911 -0.025395 0.002135 2.70810 13.67454 4.70337 0.049871 -0.186674 -0.088976 4.65347 13.62834 3.34055 -0.127739 0.054163 0.085520 2.68667 11.59977 0.72514 0.010896 0.007405 -0.020008 2.64496 5.80658 4.79082 0.004729 -0.010957 -0.010062 4.61326 11.62233 2.09379 -0.037101 -0.006231 0.052217 4.56082 5.78880 3.40321 0.006515 0.011185 -0.000198 2.67183 7.79599 6.11201 -0.003529 -0.026959 0.031345 2.67457 9.71480 10.17880 0.011218 -0.000095 0.006720 4.58639 7.79904 7.51575 0.010911 -0.006683 -0.020315 4.59047 9.77290 8.80151 0.015158 -0.021829 0.044919 2.68683 13.59150 10.32250 -0.002844 0.046141 -0.098632 4.58782 13.67756 8.93013 -0.063884 -0.031611 -0.005797 2.67286 11.74008 6.10800 0.012749 0.145759 -0.047750 2.64432 5.78433 10.21656 0.004199 -0.005645 -0.003037 4.59247 11.75474 7.50344 0.030580 0.084850 0.048640 4.55984 5.80645 8.82884 0.001670 -0.016531 0.014013 4.62560 16.71127 7.99480 0.400030 0.171214 0.284375 2.69418 15.02665 5.63819 0.153472 0.042918 0.006441 0.85065 14.93613 2.29621 -0.034542 -0.004488 -0.020671 2.56057 4.50853 5.86478 -0.005865 0.005831 0.004448 0.64227 4.47968 2.34068 0.002044 0.006400 0.004567 2.78036 14.91415 0.51595 -0.005489 0.000835 0.034610 0.94884 15.15756 8.15077 -0.073583 0.111527 -0.013474 2.55920 4.47952 0.44525 -0.001425 0.000212 -0.004288 0.64509 4.52156 7.74407 -0.004665 0.004712 -0.001884 6.55070 15.03115 5.71533 -0.040817 0.024115 0.009274 4.70816 14.94240 2.29534 0.004389 -0.013681 -0.015329 6.39097 4.50989 5.86736 -0.000346 0.002744 -0.001476 4.47610 4.48111 2.34032 0.001137 0.010054 0.006889 6.60353 14.94427 0.48473 -0.007541 0.001363 0.027682 4.55295 15.07281 8.05452 -0.086609 0.088820 -0.134970 6.39091 4.48051 0.44427 0.004385 0.014379 -0.009176 4.47615 4.51582 7.74591 -0.003418 0.005062 0.000594 0.08581 15.02893 1.64175 -0.003411 0.043997 -0.010573 7.15137 4.42352 6.51882 0.006478 -0.002682 0.003459 1.40076 4.38755 1.68926 0.004186 -0.000415 0.001153 2.00831 15.04235 1.15459 0.022677 -0.004258 -0.010024 0.19984 15.76786 7.98917 0.031086 -0.070592 0.026426 7.14951 4.38982 1.09609 -0.000085 -0.000763 -0.001935 1.40625 4.42945 7.09425 0.006771 0.002238 -0.000545 7.18484 15.77169 5.60846 -0.001028 0.006607 -0.022083 3.93068 15.04615 1.65435 0.027153 -0.007316 0.036428 3.32063 4.41782 6.51576 0.006186 0.005720 0.001713 5.23431 4.39114 1.68810 0.000261 -0.003101 0.002093 5.83586 15.04949 1.13612 0.007907 0.022261 0.003352 3.31773 4.38958 1.09703 0.002185 -0.001529 -0.001443 5.23706 4.42685 7.09509 0.004455 -0.000041 0.001566 3.32207 18.92915 7.10845 -0.035404 0.130897 -0.047016 3.61466 17.37498 6.79922 0.351490 -0.056943 -0.495127 6.17480 17.08508 7.79968 -0.009116 -0.030918 -0.041989 2.78256 17.19705 4.17110 0.151906 -0.056768 -0.241356 4.27365 17.21821 9.47451 -0.075931 -0.001832 -0.326137 1.02090 16.93138 5.91994 0.062990 0.111336 0.147108 3.19624 19.85175 7.31234 -0.719895 1.063886 0.933467 4.49197 18.79067 5.65753 0.120624 -1.637531 0.132563 ----------------------------------------------------------------------------------- total drift: 0.013707 0.039651 -0.030002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4399667035 eV energy without entropy= -444.4246046539 energy(sigma->0) = -444.43484602 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.922 0.056 1.703 2 0.723 0.925 0.061 1.709 3 0.725 0.924 0.057 1.705 4 0.723 0.931 0.062 1.716 5 0.705 0.924 0.166 1.795 6 0.710 0.927 0.153 1.790 7 0.726 0.940 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.726 0.941 0.060 1.727 10 0.706 0.916 0.149 1.771 11 0.626 0.951 0.482 2.059 12 0.725 0.925 0.057 1.707 13 0.723 0.929 0.062 1.714 14 0.725 0.924 0.057 1.706 15 0.724 0.923 0.060 1.707 16 0.710 0.928 0.153 1.791 17 0.705 0.923 0.166 1.794 18 0.725 0.920 0.056 1.702 19 0.706 0.916 0.149 1.771 20 0.726 0.916 0.055 1.697 21 0.706 0.915 0.149 1.770 22 0.724 0.924 0.057 1.705 23 0.723 0.927 0.061 1.711 24 0.725 0.923 0.056 1.704 25 0.723 0.930 0.062 1.715 26 0.705 0.913 0.168 1.786 27 0.711 0.919 0.151 1.781 28 0.726 0.942 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.726 0.939 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.710 0.929 0.153 1.791 37 0.704 0.914 0.167 1.785 38 0.725 0.922 0.056 1.703 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.623 0.943 0.476 2.043 43 1.238 2.971 0.005 4.214 44 1.248 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.245 2.942 0.010 4.197 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.945 0.010 4.198 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.934 0.009 4.191 56 1.236 2.969 0.005 4.211 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.146 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 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 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 0.141 0.008 0.001 0.149 74 1.000 2.075 0.007 3.082 75 1.473 3.752 0.005 5.230 76 1.475 3.752 0.006 5.233 77 1.475 3.745 0.006 5.226 78 1.472 3.755 0.005 5.232 79 1.470 3.764 0.008 5.241 80 1.499 3.571 0.001 5.070 -------------------------------------------------- tot 61.83 110.37 5.01 177.21 total amount of memory used by VASP MPI-rank0 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. 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): 792.269 User time (sec): 790.341 System time (sec): 1.928 Elapsed time (sec): 792.335 Maximum memory used (kb): 1582604. Average memory used (kb): N/A Minor page faults: 184776 Major page faults: 0 Voluntary context switches: 8931