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 15:36:45 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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35 5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.351 0.659 0.518- 76 1.61 43 1.69 80 1.69 74 1.72 78 1.78 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40 21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37 24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.352 0.541 0.436- 43 1.61 27 2.37 6 2.38 38 2.38 27 0.607 0.542 0.312- 52 1.67 26 2.37 30 2.38 5 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.352 0.464 0.560- 23 2.37 20 2.38 40 2.38 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.590 0.663 0.744- 75 1.60 77 1.60 56 1.67 74 1.68 43 0.336 0.593 0.522- 26 1.61 11 1.69 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.02 36 1.67 48 0.109 0.604 0.781- 63 1.01 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.874 0.591 0.540- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.596 0.597 0.744- 37 1.63 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.02 63 0.108 0.626 0.704- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.952 0.622 0.533- 51 0.99 67 0.515 0.596 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.441 0.752 0.650- 79 0.99 74 0.444 0.689 0.645- 42 1.68 11 1.72 75 0.788 0.680 0.721- 42 1.60 76 0.264 0.682 0.393- 11 1.61 77 0.543 0.680 0.882- 42 1.60 78 0.140 0.663 0.586- 11 1.78 79 0.436 0.791 0.661- 73 0.99 80 0.553 0.658 0.455- 11 1.69 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) 0.849542380 0.308012390 0.062474770 0.850194040 0.385340140 0.444318840 0.099506270 0.307679150 0.192487070 0.099589220 0.383638490 0.317663670 0.859993640 0.542913070 0.439803310 0.103407890 0.537793830 0.304848330 0.847286490 0.459109530 0.066631420 0.845915450 0.230042230 0.442235040 0.099341510 0.458701260 0.192306820 0.095663200 0.229242840 0.313621550 0.351152000 0.659166060 0.517680950 0.850168000 0.308277840 0.565101720 0.849408070 0.384736680 0.938980210 0.099824240 0.309639070 0.694744020 0.100559230 0.388265400 0.813194790 0.852484000 0.537554600 0.951018470 0.103784040 0.543153900 0.820665760 0.851215840 0.464468140 0.559960430 0.845953800 0.229327440 0.942558910 0.101282070 0.466573680 0.690218210 0.096155500 0.230534580 0.814896860 0.349619640 0.308020350 0.062585030 0.350175950 0.384896200 0.443364780 0.599646210 0.308250640 0.192458240 0.600745080 0.384148640 0.318116710 0.351564660 0.541455500 0.436024340 0.606962160 0.542050990 0.312043240 0.354111600 0.458964550 0.069038300 0.345502520 0.229681170 0.442099920 0.602534890 0.461245890 0.199592460 0.595781530 0.229797730 0.313863150 0.349097290 0.307917200 0.564791770 0.351269010 0.384920950 0.939759840 0.599479790 0.308769070 0.693559920 0.600225590 0.386902670 0.812114440 0.354112690 0.537145870 0.953541270 0.601021840 0.541553820 0.818860200 0.351661410 0.463871430 0.560363390 0.346190230 0.229324770 0.942690230 0.601589860 0.465012180 0.690780280 0.595997570 0.230034340 0.814593700 0.590449970 0.662891030 0.743633720 0.335841340 0.592791750 0.522473170 0.113166760 0.589477620 0.208440280 0.334853650 0.178100560 0.540289300 0.084557360 0.177497860 0.215909150 0.363823740 0.589497660 0.046706690 0.109239000 0.604317890 0.781451900 0.334855140 0.177822590 0.041059120 0.084974770 0.180008710 0.713813460 0.873986400 0.590986200 0.540011870 0.616684360 0.591484440 0.209951810 0.834600510 0.178579610 0.540736180 0.585037290 0.178139390 0.215886410 0.861514420 0.590129320 0.043708740 0.596285660 0.597015630 0.743527550 0.834868100 0.177819480 0.040896050 0.584742590 0.179240270 0.714260430 0.013011090 0.594384340 0.149018150 0.933739420 0.175342400 0.600974930 0.183566470 0.173946330 0.155799860 0.263513010 0.594152160 0.106894470 0.108338610 0.626243950 0.704120220 0.933871690 0.174141620 0.100991260 0.184551430 0.176114780 0.654120080 0.952219470 0.621958330 0.533457110 0.515156790 0.595609480 0.151201590 0.433853500 0.174732690 0.600553600 0.684003710 0.174493090 0.155758290 0.763088600 0.594501290 0.105595460 0.433854770 0.174310440 0.101203720 0.684091240 0.175683360 0.654258370 0.440898100 0.752120360 0.649540590 0.444372180 0.688613080 0.644743020 0.787864780 0.680435430 0.720662120 0.264395120 0.681943740 0.392791320 0.543359470 0.679787920 0.881700220 0.140142750 0.662822740 0.586497210 0.436115690 0.790944700 0.661002080 0.552837360 0.658217760 0.454959440 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) 0.84954238 0.30801239 0.06247477 0.85019404 0.38534014 0.44431884 0.09950627 0.30767915 0.19248707 0.09958922 0.38363849 0.31766367 0.85999364 0.54291307 0.43980331 0.10340789 0.53779383 0.30484833 0.84728649 0.45910953 0.06663142 0.84591545 0.23004223 0.44223504 0.09934151 0.45870126 0.19230682 0.09566320 0.22924284 0.31362155 0.35115200 0.65916606 0.51768095 0.85016800 0.30827784 0.56510172 0.84940807 0.38473668 0.93898021 0.09982424 0.30963907 0.69474402 0.10055923 0.38826540 0.81319479 0.85248400 0.53755460 0.95101847 0.10378404 0.54315390 0.82066576 0.85121584 0.46446814 0.55996043 0.84595380 0.22932744 0.94255891 0.10128207 0.46657368 0.69021821 0.09615550 0.23053458 0.81489686 0.34961964 0.30802035 0.06258503 0.35017595 0.38489620 0.44336478 0.59964621 0.30825064 0.19245824 0.60074508 0.38414864 0.31811671 0.35156466 0.54145550 0.43602434 0.60696216 0.54205099 0.31204324 0.35411160 0.45896455 0.06903830 0.34550252 0.22968117 0.44209992 0.60253489 0.46124589 0.19959246 0.59578153 0.22979773 0.31386315 0.34909729 0.30791720 0.56479177 0.35126901 0.38492095 0.93975984 0.59947979 0.30876907 0.69355992 0.60022559 0.38690267 0.81211444 0.35411269 0.53714587 0.95354127 0.60102184 0.54155382 0.81886020 0.35166141 0.46387143 0.56036339 0.34619023 0.22932477 0.94269023 0.60158986 0.46501218 0.69078028 0.59599757 0.23003434 0.81459370 0.59044997 0.66289103 0.74363372 0.33584134 0.59279175 0.52247317 0.11316676 0.58947762 0.20844028 0.33485365 0.17810056 0.54028930 0.08455736 0.17749786 0.21590915 0.36382374 0.58949766 0.04670669 0.10923900 0.60431789 0.78145190 0.33485514 0.17782259 0.04105912 0.08497477 0.18000871 0.71381346 0.87398640 0.59098620 0.54001187 0.61668436 0.59148444 0.20995181 0.83460051 0.17857961 0.54073618 0.58503729 0.17813939 0.21588641 0.86151442 0.59012932 0.04370874 0.59628566 0.59701563 0.74352755 0.83486810 0.17781948 0.04089605 0.58474259 0.17924027 0.71426043 0.01301109 0.59438434 0.14901815 0.93373942 0.17534240 0.60097493 0.18356647 0.17394633 0.15579986 0.26351301 0.59415216 0.10689447 0.10833861 0.62624395 0.70412022 0.93387169 0.17414162 0.10099126 0.18455143 0.17611478 0.65412008 0.95221947 0.62195833 0.53345711 0.51515679 0.59560948 0.15120159 0.43385350 0.17473269 0.60055360 0.68400371 0.17449309 0.15575829 0.76308860 0.59450129 0.10559546 0.43385477 0.17431044 0.10120372 0.68409124 0.17568336 0.65425837 0.44089810 0.75212036 0.64954059 0.44437218 0.68861308 0.64474302 0.78786478 0.68043543 0.72066212 0.26439512 0.68194374 0.39279132 0.54335947 0.67978792 0.88170022 0.14014275 0.66282274 0.58649721 0.43611569 0.79094470 0.66100208 0.55283736 0.65821776 0.45495944 position of ions in cartesian coordinates (Angst): 6.51012821 7.80078339 0.67705533 6.51512195 9.75920145 4.81519879 0.76252650 7.79234369 2.08603242 0.76316215 9.71610513 3.44260378 6.59021726 13.74992499 4.76626282 0.79242500 13.62027410 3.30372061 6.49284110 11.62749978 0.72210202 6.48233468 5.82609553 4.79261611 0.76126393 11.61715985 2.08407901 0.73307667 5.80585001 3.39879828 2.69091289 16.69417147 5.61024305 6.51492240 7.80750623 6.12415427 6.50909898 9.74391811 10.17597267 0.76496313 7.84198101 7.52912158 0.77059544 9.83328717 8.81280337 6.53267014 13.61421531 10.30643442 0.79530748 13.75602430 8.89376821 6.52295210 11.76321301 6.06843677 6.48262856 5.80799261 10.21475597 0.77613463 11.81653833 7.48007420 0.73684921 5.83856488 8.83124915 2.67917026 7.80098499 0.67825024 2.68343332 9.74795814 4.80485940 4.59514887 7.80681736 2.08571999 4.60356962 9.72902529 3.44751350 2.69407515 13.71301028 4.72530914 4.65121173 13.72809178 3.38169372 2.71359260 11.62382799 0.74818601 2.64762036 5.81695125 4.79115178 4.61728512 11.68160566 2.16303538 4.56553344 5.81990327 3.40141656 2.67516744 7.79837259 6.12079526 2.69180955 9.74858496 10.18442172 4.59387358 7.81994722 7.51628918 4.59958872 9.79877440 8.80109534 2.71360095 13.60386373 10.33377466 4.60569046 13.71550036 8.87420089 2.69481655 11.74810061 6.07280375 2.65289035 5.80792499 10.21617912 4.61004326 11.77699147 7.48616550 4.56718898 5.82589570 8.82796372 4.52467717 16.78851080 8.05895197 2.57358577 15.01316242 5.66217759 0.86720820 14.92922810 2.25892151 2.56601701 4.51061040 5.85525562 0.64797151 4.49534630 2.33986359 2.78801770 14.92973564 0.50617254 0.83710938 15.30507575 8.46879742 2.56602842 4.50357048 0.44496836 0.65117016 4.55893659 7.73578206 6.69744518 14.96743470 5.85224904 4.72571392 14.98005322 2.27530235 6.39562717 4.52274292 5.86009857 4.48319926 4.51159382 2.33961716 6.60187115 14.94573318 0.47368298 4.56939664 15.12013725 8.05780138 6.39767774 4.50349171 0.44320113 4.48094094 4.53947493 7.74062599 0.09970528 15.05349667 1.61494844 7.15533855 4.44075669 6.51292157 1.40668822 4.40539954 1.68844359 2.01932655 15.04761643 1.15844316 0.83020960 15.86037953 7.63073390 7.15635215 4.41034550 1.09446854 1.41423606 4.46031814 7.08886938 7.29695302 15.75184106 5.78121340 3.94769800 15.08452481 1.63861094 3.32466276 4.42531505 6.50835551 5.24158883 4.41924690 1.68799309 5.84762425 15.05645857 1.14436545 3.32467249 4.41462107 1.09677103 5.24225958 4.44939191 7.09036806 3.37864623 19.04835066 7.03924025 3.40526845 17.43995259 6.98724774 6.03748660 17.23284379 7.81000277 2.02608624 17.27104355 4.25678166 4.16381795 17.21644482 9.55521453 1.07392791 16.78678128 6.35602275 3.34199814 20.03162366 7.16345140 4.23644797 16.67015463 4.93051374 -------------------------------------------------------------------------------------------------------- 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 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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 2358 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) : 0.2097877E+04 (-0.1161218E+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 = 24172.85469756 -Hartree energ DENC = -38345.89354159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32449766 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00057705 eigenvalues EBANDS = -539.49624026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.87734331 eV energy without entropy = 2097.87676626 energy(sigma->0) = 2097.87715096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2240463E+04 (-0.2150781E+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 = 24172.85469756 -Hartree energ DENC = -38345.89354159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32449766 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01494631 eigenvalues EBANDS = -2779.97394662 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.58599378 eV energy without entropy = -142.60094009 energy(sigma->0) = -142.59097589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3238979E+03 (-0.3205486E+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 = 24172.85469756 -Hartree energ DENC = -38345.89354159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32449766 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01453088 eigenvalues EBANDS = -3103.84240428 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.48392864 eV energy without entropy = -466.46939776 energy(sigma->0) = -466.47908501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1275823E+02 (-0.1270978E+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 = 24172.85469756 -Hartree energ DENC = -38345.89354159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32449766 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01593768 eigenvalues EBANDS = -3116.59922868 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.24215984 eV energy without entropy = -479.22622216 energy(sigma->0) = -479.23684728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4602375E+00 (-0.4600020E+00) number of electron 325.9999769 magnetization augmentation part 12.2091715 magnetization Broyden mixing: rms(total) = 0.42807E+01 rms(broyden)= 0.42774E+01 rms(prec ) = 0.44636E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38345.89354159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32449766 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01597426 eigenvalues EBANDS = -3117.05942964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.70239737 eV energy without entropy = -479.68642311 energy(sigma->0) = -479.69707262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3259564E+02 (-0.1429711E+02) number of electron 325.9999807 magnetization augmentation part 9.4497606 magnetization Broyden mixing: rms(total) = 0.27138E+01 rms(broyden)= 0.27119E+01 rms(prec ) = 0.27744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 0.9105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38751.41156815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.56840049 PAW double counting = 19925.17320252 -19256.20698294 entropy T*S EENTRO = 0.01139147 eigenvalues EBANDS = -2698.97777584 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.10676068 eV energy without entropy = -447.11815215 energy(sigma->0) = -447.11055784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1941963E+01 (-0.7479789E+01) number of electron 325.9999815 magnetization augmentation part 9.1131908 magnetization Broyden mixing: rms(total) = 0.13672E+01 rms(broyden)= 0.13654E+01 rms(prec ) = 0.14342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9967 1.2020 0.7913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38806.46752163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.58930886 PAW double counting = 26943.09162984 -26274.16355224 entropy T*S EENTRO = -0.01435776 eigenvalues EBANDS = -2649.82080296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.04872411 eV energy without entropy = -449.03436635 energy(sigma->0) = -449.04393819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) : 0.2823651E+01 (-0.8121353E+00) number of electron 325.9999812 magnetization augmentation part 9.0870817 magnetization Broyden mixing: rms(total) = 0.85927E+00 rms(broyden)= 0.85751E+00 rms(prec ) = 0.91156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0539 1.4682 1.1557 0.5379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38815.03623753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.16901263 PAW double counting = 30911.03234710 -30241.70190276 entropy T*S EENTRO = -0.02324243 eigenvalues EBANDS = -2641.40162202 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.22507324 eV energy without entropy = -446.20183081 energy(sigma->0) = -446.21732577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5588722E+00 (-0.1453943E+01) number of electron 325.9999812 magnetization augmentation part 9.4150159 magnetization Broyden mixing: rms(total) = 0.48270E+00 rms(broyden)= 0.47978E+00 rms(prec ) = 0.55985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1436 2.1843 0.9673 0.9673 0.4554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38834.08482370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.85128548 PAW double counting = 33269.40584048 -32599.94754713 entropy T*S EENTRO = -0.00685898 eigenvalues EBANDS = -2624.73841342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.78394549 eV energy without entropy = -446.77708651 energy(sigma->0) = -446.78165916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.8018612E+00 (-0.6065141E-01) number of electron 325.9999810 magnetization augmentation part 9.2000301 magnetization Broyden mixing: rms(total) = 0.33880E+00 rms(broyden)= 0.33641E+00 rms(prec ) = 0.37365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 2.2535 1.0818 1.0818 0.8374 0.4057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.48116378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60134634 PAW double counting = 35040.18247531 -34370.97870872 entropy T*S EENTRO = -0.04920187 eigenvalues EBANDS = -2599.99340332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98208428 eV energy without entropy = -445.93288241 energy(sigma->0) = -445.96568365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1170559E+00 (-0.2505651E+00) number of electron 325.9999814 magnetization augmentation part 9.3301517 magnetization Broyden mixing: rms(total) = 0.41375E+00 rms(broyden)= 0.41122E+00 rms(prec ) = 0.48263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 2.3016 1.5122 0.9529 0.9529 0.5573 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38865.75928913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02589620 PAW double counting = 35092.36024702 -34423.09699250 entropy T*S EENTRO = 0.01420626 eigenvalues EBANDS = -2595.37977979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09914017 eV energy without entropy = -446.11334643 energy(sigma->0) = -446.10387559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1065534E+00 (-0.2190963E+00) number of electron 325.9999812 magnetization augmentation part 9.1308877 magnetization Broyden mixing: rms(total) = 0.32359E+00 rms(broyden)= 0.32025E+00 rms(prec ) = 0.36520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 2.3705 2.3705 0.9749 0.9749 0.9506 0.5159 0.3125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38864.40247183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23528306 PAW double counting = 35093.29487182 -34423.99085381 entropy T*S EENTRO = -0.04658019 eigenvalues EBANDS = -2596.81940759 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99258677 eV energy without entropy = -445.94600658 energy(sigma->0) = -445.97706004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.3662532E-01 (-0.1752353E+00) number of electron 325.9999813 magnetization augmentation part 9.3312776 magnetization Broyden mixing: rms(total) = 0.36312E+00 rms(broyden)= 0.36079E+00 rms(prec ) = 0.41975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 2.4120 2.4120 0.9672 0.9672 0.9179 0.6861 0.4770 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38861.85890623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96140584 PAW double counting = 34762.79467304 -34093.32715609 entropy T*S EENTRO = -0.01500237 eigenvalues EBANDS = -2599.32079804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02921210 eV energy without entropy = -446.01420972 energy(sigma->0) = -446.02421130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.9535032E-01 (-0.3738838E-01) number of electron 325.9999812 magnetization augmentation part 9.2382745 magnetization Broyden mixing: rms(total) = 0.32960E-01 rms(broyden)= 0.26094E-01 rms(prec ) = 0.30951E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 2.4722 2.4722 1.1202 0.9617 0.9617 0.7178 0.7178 0.4773 0.2941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38861.13281780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07245617 PAW double counting = 34774.06496523 -34104.60069214 entropy T*S EENTRO = -0.07627294 eigenvalues EBANDS = -2599.99807208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93386178 eV energy without entropy = -445.85758883 energy(sigma->0) = -445.90843746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.9997943E-02 (-0.2030150E-02) number of electron 325.9999812 magnetization augmentation part 9.2268228 magnetization Broyden mixing: rms(total) = 0.49588E-01 rms(broyden)= 0.49090E-01 rms(prec ) = 0.56097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 2.5852 2.5852 1.2271 0.9003 0.9003 0.7939 0.7939 0.6684 0.4826 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38861.42781906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11744919 PAW double counting = 34772.51768599 -34103.04935909 entropy T*S EENTRO = -0.07894678 eigenvalues EBANDS = -2599.75944174 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94385972 eV energy without entropy = -445.86491294 energy(sigma->0) = -445.91754413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4514733E-03 (-0.4606427E-03) number of electron 325.9999812 magnetization augmentation part 9.2388607 magnetization Broyden mixing: rms(total) = 0.11170E-01 rms(broyden)= 0.10882E-01 rms(prec ) = 0.14922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 2.9107 2.3261 1.6842 0.9860 0.9860 0.8819 0.6969 0.6969 0.5985 0.4727 0.2942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38861.48982826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14095055 PAW double counting = 34734.53204423 -34065.05313412 entropy T*S EENTRO = -0.07848131 eigenvalues EBANDS = -2599.73243406 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94431119 eV energy without entropy = -445.86582988 energy(sigma->0) = -445.91815076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2153481E-02 (-0.1686021E-03) number of electron 325.9999812 magnetization augmentation part 9.2307725 magnetization Broyden mixing: rms(total) = 0.16698E-01 rms(broyden)= 0.16647E-01 rms(prec ) = 0.19947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 3.0566 2.2344 2.2344 0.8498 0.8498 0.9401 0.9401 0.7587 0.7587 0.5784 0.4810 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38861.62939453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18102095 PAW double counting = 34728.55824170 -34059.08530540 entropy T*S EENTRO = -0.07905305 eigenvalues EBANDS = -2599.62854610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94646467 eV energy without entropy = -445.86741162 energy(sigma->0) = -445.92011366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3050279E-02 (-0.5050657E-03) number of electron 325.9999812 magnetization augmentation part 9.2441140 magnetization Broyden mixing: rms(total) = 0.37785E-01 rms(broyden)= 0.37598E-01 rms(prec ) = 0.44096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2152 3.4101 2.2599 2.2599 1.2715 0.9443 0.9443 0.9258 0.9258 0.7270 0.7270 0.6263 0.4821 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38861.51249949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17852815 PAW double counting = 34717.10288223 -34047.63471815 entropy T*S EENTRO = -0.07822294 eigenvalues EBANDS = -2599.74205653 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94951495 eV energy without entropy = -445.87129202 energy(sigma->0) = -445.92344064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) :-0.2381340E-02 (-0.8090438E-03) number of electron 325.9999812 magnetization augmentation part 9.2243527 magnetization Broyden mixing: rms(total) = 0.40135E-01 rms(broyden)= 0.39798E-01 rms(prec ) = 0.45898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 3.1168 2.5569 2.5569 1.6752 0.9152 0.9152 0.9798 0.9798 0.7718 0.7718 0.2944 0.4884 0.5969 0.5969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.86847343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17347528 PAW double counting = 34710.66785777 -34041.19817541 entropy T*S EENTRO = -0.07828812 eigenvalues EBANDS = -2600.38486414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95189629 eV energy without entropy = -445.87360817 energy(sigma->0) = -445.92580025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.7332704E-03 (-0.9940591E-04) number of electron 325.9999812 magnetization augmentation part 9.2349908 magnetization Broyden mixing: rms(total) = 0.68419E-02 rms(broyden)= 0.66452E-02 rms(prec ) = 0.75888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2682 3.6362 2.7948 2.3293 2.0016 0.9732 0.9732 1.0057 1.0057 0.7803 0.7803 0.6994 0.6994 0.2944 0.5633 0.4865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.68175189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16232923 PAW double counting = 34714.35253969 -34044.88068817 entropy T*S EENTRO = -0.07841405 eigenvalues EBANDS = -2600.56321612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95262956 eV energy without entropy = -445.87421551 energy(sigma->0) = -445.92649155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1185801E-02 (-0.5550501E-04) number of electron 325.9999812 magnetization augmentation part 9.2371348 magnetization Broyden mixing: rms(total) = 0.41435E-02 rms(broyden)= 0.40583E-02 rms(prec ) = 0.46064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 4.7329 2.7397 2.3785 1.6551 1.1403 1.1403 1.0215 1.0215 0.8004 0.8004 0.2944 0.7672 0.7154 0.7154 0.4872 0.5542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.64078361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16822887 PAW double counting = 34713.42797941 -34043.95572128 entropy T*S EENTRO = -0.07859414 eigenvalues EBANDS = -2600.61149638 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95381537 eV energy without entropy = -445.87522123 energy(sigma->0) = -445.92761732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5756855E-03 (-0.2301080E-04) number of electron 325.9999812 magnetization augmentation part 9.2374620 magnetization Broyden mixing: rms(total) = 0.10838E-01 rms(broyden)= 0.10813E-01 rms(prec ) = 0.12380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 4.9768 2.9343 2.4089 1.6698 1.1758 1.1758 0.8870 0.8870 0.9069 0.9069 0.2944 0.8045 0.8045 0.7118 0.7118 0.4873 0.5590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.67272795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17343547 PAW double counting = 34715.73992120 -34046.26991351 entropy T*S EENTRO = -0.07869771 eigenvalues EBANDS = -2600.58298032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95439105 eV energy without entropy = -445.87569334 energy(sigma->0) = -445.92815848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.1763962E-03 (-0.6611768E-05) number of electron 325.9999812 magnetization augmentation part 9.2363025 magnetization Broyden mixing: rms(total) = 0.43730E-02 rms(broyden)= 0.43586E-02 rms(prec ) = 0.49337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 5.6854 2.8372 2.3264 1.7750 1.7750 1.0378 1.0378 0.9482 0.9482 0.8254 0.8254 0.8291 0.8291 0.2944 0.6848 0.6848 0.4875 0.5510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.56853205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16976392 PAW double counting = 34717.26894183 -34047.79814972 entropy T*S EENTRO = -0.07876276 eigenvalues EBANDS = -2600.68440044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95456745 eV energy without entropy = -445.87580469 energy(sigma->0) = -445.92831319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.1797511E-03 (-0.6275123E-05) number of electron 325.9999812 magnetization augmentation part 9.2357696 magnetization Broyden mixing: rms(total) = 0.93629E-03 rms(broyden)= 0.88155E-03 rms(prec ) = 0.10423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 6.0441 3.0158 2.2672 2.2672 1.5342 1.0145 1.0145 0.9474 0.9474 0.8231 0.8231 0.2944 0.9682 0.9682 0.7505 0.7505 0.7065 0.4874 0.5567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.50874403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16794721 PAW double counting = 34716.50411880 -34047.03329866 entropy T*S EENTRO = -0.07877426 eigenvalues EBANDS = -2600.74256803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95474720 eV energy without entropy = -445.87597293 energy(sigma->0) = -445.92848911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.1519457E-03 (-0.1154428E-05) number of electron 325.9999812 magnetization augmentation part 9.2354276 magnetization Broyden mixing: rms(total) = 0.81325E-03 rms(broyden)= 0.79853E-03 rms(prec ) = 0.94007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 7.0004 3.0644 2.5350 2.5350 1.3639 1.3639 1.0422 1.0422 0.9736 0.9736 0.8318 0.8318 0.2944 0.8100 0.8100 0.7678 0.7678 0.4875 0.5544 0.6601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.49892489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16852628 PAW double counting = 34717.76477025 -34048.29435505 entropy T*S EENTRO = -0.07874768 eigenvalues EBANDS = -2600.75273983 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95489914 eV energy without entropy = -445.87615147 energy(sigma->0) = -445.92864992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.9306476E-04 (-0.7679581E-06) number of electron 325.9999812 magnetization augmentation part 9.2350386 magnetization Broyden mixing: rms(total) = 0.17163E-02 rms(broyden)= 0.17128E-02 rms(prec ) = 0.20001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 7.1990 3.3062 2.4745 2.4745 1.5327 1.1991 1.1991 1.0052 1.0052 0.9764 0.9764 0.2944 0.8418 0.8418 0.8640 0.7847 0.7847 0.6992 0.6992 0.4875 0.5543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.48957010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16928037 PAW double counting = 34718.16386293 -34048.69352395 entropy T*S EENTRO = -0.07873595 eigenvalues EBANDS = -2600.76287726 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95499221 eV energy without entropy = -445.87625626 energy(sigma->0) = -445.92874689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2907324E-04 (-0.4800803E-06) number of electron 325.9999812 magnetization augmentation part 9.2357951 magnetization Broyden mixing: rms(total) = 0.10997E-02 rms(broyden)= 0.10824E-02 rms(prec ) = 0.12508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 7.3892 3.0387 3.0387 2.4849 1.8105 1.8105 1.0467 1.0467 1.0802 1.0802 0.9801 0.9801 0.8326 0.8326 0.2944 0.7902 0.7902 0.8216 0.7028 0.7028 0.4874 0.5550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.49290113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16912884 PAW double counting = 34718.22606806 -34048.75586946 entropy T*S EENTRO = -0.07872945 eigenvalues EBANDS = -2600.75928991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95502128 eV energy without entropy = -445.87629183 energy(sigma->0) = -445.92877813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3431292E-04 (-0.2436194E-06) number of electron 325.9999812 magnetization augmentation part 9.2356067 magnetization Broyden mixing: rms(total) = 0.42366E-03 rms(broyden)= 0.42330E-03 rms(prec ) = 0.48491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 7.5997 3.8701 2.6831 2.2878 2.2878 1.6882 1.0120 1.0120 1.1059 1.1059 0.9758 0.9758 0.2944 0.8426 0.8426 0.7976 0.7976 0.8476 0.8476 0.7254 0.7254 0.4874 0.5550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.48313644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16923508 PAW double counting = 34717.88280325 -34048.41275871 entropy T*S EENTRO = -0.07873549 eigenvalues EBANDS = -2600.76903506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95505559 eV energy without entropy = -445.87632011 energy(sigma->0) = -445.92881043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1257038E-04 (-0.1079282E-06) number of electron 325.9999812 magnetization augmentation part 9.2353761 magnetization Broyden mixing: rms(total) = 0.42620E-03 rms(broyden)= 0.42185E-03 rms(prec ) = 0.47845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 7.6492 4.0601 2.8373 2.4117 2.4117 1.2352 1.2352 1.0186 1.0186 1.3096 1.0112 1.0112 0.2944 0.8359 0.8359 1.0305 0.8136 0.8136 0.8658 0.4874 0.7260 0.7260 0.7257 0.5550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.47903601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16934557 PAW double counting = 34718.12359288 -34048.65362524 entropy T*S EENTRO = -0.07873825 eigenvalues EBANDS = -2600.77317888 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95506817 eV energy without entropy = -445.87632991 energy(sigma->0) = -445.92882208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5170346E-05 (-0.7207561E-07) number of electron 325.9999812 magnetization augmentation part 9.2353761 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24172.85469756 -Hartree energ DENC = -38860.47922073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16949888 PAW double counting = 34718.09549744 -34048.62545774 entropy T*S EENTRO = -0.07874205 eigenvalues EBANDS = -2600.77322091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95507334 eV energy without entropy = -445.87633129 energy(sigma->0) = -445.92882599 -------------------------------------------------------------------------------------------------------- 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 -89.9318 2 -89.9391 3 -89.9269 4 -89.9201 5 -90.0722 6 -90.0884 7 -89.8120 8 -90.2794 9 -89.8073 10 -90.2717 11 -89.7366 12 -89.9018 13 -89.9390 14 -89.9308 15 -90.0243 16 -90.2344 17 -90.1971 18 -89.9163 19 -90.2625 20 -89.9782 21 -90.2782 22 -89.9329 23 -89.9492 24 -89.9321 25 -89.9091 26 -90.0039 27 -90.1525 28 -89.8136 29 -90.2814 30 -89.8365 31 -90.2749 32 -89.9040 33 -89.9490 34 -89.9128 35 -89.9841 36 -90.2140 37 -90.3151 38 -89.9200 39 -90.2640 40 -89.9737 41 -90.2749 42 -90.0357 43 -76.1342 44 -76.8576 45 -77.0506 46 -77.0507 47 -76.8108 48 -76.2905 49 -77.0523 50 -77.0593 51 -76.3771 52 -76.8325 53 -77.0438 54 -77.0508 55 -76.8487 56 -76.5414 57 -77.0526 58 -77.0475 59 -40.0555 60 -40.3590 61 -40.3873 62 -39.9284 63 -39.3671 64 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-.729E+01 0.224E-02 0.199E-02 0.116E-02 0.135E+02 -.821E+03 -.272E+02 -.154E+02 0.866E+03 0.329E+02 0.194E+01 -.449E+02 -.579E+01 0.607E-05 -.281E-02 -.158E-03 -.240E+03 -.695E+03 0.234E+03 0.273E+03 0.697E+03 -.248E+03 -.329E+02 -.226E+01 0.143E+02 -.711E-03 0.210E-02 0.377E-02 ----------------------------------------------------------------------------------------------- -.793E+02 0.696E+02 0.392E+02 -.568E-13 0.159E-11 0.256E-12 0.793E+02 -.697E+02 -.391E+02 0.269E-03 0.285E-01 0.338E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51013 7.80078 0.67706 0.003922 -0.001091 0.005167 6.51512 9.75920 4.81520 0.004160 -0.006060 -0.000461 0.76253 7.79234 2.08603 0.001970 -0.000377 -0.002303 0.76316 9.71611 3.44260 0.007470 -0.003275 0.008012 6.59022 13.74992 4.76626 0.020147 0.003775 -0.019738 0.79243 13.62027 3.30372 0.038619 0.016171 0.029463 6.49284 11.62750 0.72210 0.035649 -0.010915 -0.012658 6.48233 5.82610 4.79262 0.000783 -0.003653 0.000310 0.76126 11.61716 2.08408 0.012126 0.001152 0.011183 0.73308 5.80585 3.39880 0.000181 -0.000953 -0.000311 2.69091 16.69417 5.61024 -0.165808 0.062988 0.071921 6.51492 7.80751 6.12415 0.000222 -0.003587 0.008969 6.50910 9.74392 10.17597 0.001711 -0.013240 -0.007663 0.76496 7.84198 7.52912 0.004599 0.003111 -0.007494 0.77060 9.83329 8.81280 0.010228 0.018447 -0.008955 6.53267 13.61422 10.30643 -0.004912 0.006917 -0.003999 0.79531 13.75602 8.89377 -0.002713 -0.051357 0.024254 6.52295 11.76321 6.06844 0.002735 -0.026626 0.032354 6.48263 5.80799 10.21476 0.002486 -0.001817 -0.001240 0.77613 11.81654 7.48007 0.004450 0.033453 0.005281 0.73685 5.83856 8.83125 -0.000043 -0.002361 0.005722 2.67917 7.80098 0.67825 -0.000739 0.003791 0.006052 2.68343 9.74796 4.80486 -0.003465 0.053017 0.026008 4.59515 7.80682 2.08572 0.000155 -0.010508 -0.005589 4.60357 9.72903 3.44751 -0.003817 -0.002240 0.004307 2.69408 13.71301 4.72531 0.010530 -0.247638 -0.190824 4.65121 13.72809 3.38169 0.030374 -0.004421 -0.006849 2.71359 11.62383 0.74819 -0.012254 -0.010569 -0.003525 2.64762 5.81695 4.79115 0.001291 0.006984 -0.001537 4.61729 11.68161 2.16304 -0.005169 -0.020329 -0.015256 4.56553 5.81990 3.40142 0.003524 -0.006534 0.001253 2.67517 7.79837 6.12080 0.000566 0.020841 -0.000943 2.69181 9.74858 10.18442 -0.006355 -0.006660 -0.005625 4.59387 7.81995 7.51629 -0.001052 -0.001745 -0.002294 4.59959 9.79877 8.80110 -0.002874 -0.004935 0.010646 2.71360 13.60386 10.33377 -0.000715 -0.003567 -0.000521 4.60569 13.71550 8.87420 0.005053 0.049577 -0.024602 2.69482 11.74810 6.07280 -0.002710 0.039641 -0.009716 2.65289 5.80792 10.21618 0.004592 -0.002800 -0.000415 4.61004 11.77699 7.48617 -0.013163 0.009337 -0.005944 4.56719 5.82590 8.82796 0.000891 -0.002607 0.000452 4.52468 16.78851 8.05895 -0.011403 -0.077831 0.088236 2.57359 15.01316 5.66218 -0.183646 -0.260164 0.302132 0.86721 14.92923 2.25892 -0.012297 0.005391 -0.016089 2.56602 4.51061 5.85526 0.002207 0.008977 0.001455 0.64797 4.49535 2.33986 0.002759 0.001716 0.001206 2.78802 14.92974 0.50617 -0.000415 -0.006094 0.015805 0.83711 15.30508 8.46880 -0.012034 0.150574 -0.179978 2.56603 4.50357 0.44497 0.002437 0.003303 0.000012 0.65117 4.55894 7.73578 0.002385 0.004643 0.002101 6.69745 14.96743 5.85225 0.113911 0.046455 0.008910 4.72571 14.98005 2.27530 0.008494 -0.004846 -0.038423 6.39563 4.52274 5.86010 0.001502 0.000366 -0.000950 4.48320 4.51159 2.33962 0.000796 0.000359 -0.001179 6.60187 14.94573 0.47368 -0.006609 0.007757 0.033388 4.56940 15.12014 8.05780 -0.063960 0.073207 0.013711 6.39768 4.50349 0.44320 0.001910 0.002626 -0.000773 4.48094 4.53947 7.74063 0.003410 0.002609 0.001648 0.09971 15.05350 1.61495 -0.004469 0.001738 -0.005903 7.15534 4.44076 6.51292 0.001579 -0.001387 -0.000562 1.40669 4.40540 1.68844 0.001357 -0.001984 0.000088 2.01933 15.04762 1.15844 0.011116 0.006383 -0.004526 0.83021 15.86038 7.63073 0.145282 -0.044732 0.046269 7.15635 4.41035 1.09447 0.001351 -0.001774 -0.001099 1.41424 4.46032 7.08887 0.000779 -0.001263 0.000387 7.29695 15.75184 5.78121 -0.070355 -0.023410 -0.019306 3.94770 15.08452 1.63861 0.002226 0.015160 0.018549 3.32466 4.42532 6.50836 0.003125 -0.000005 -0.000642 5.24159 4.41925 1.68799 0.001535 -0.000843 0.000285 5.84762 15.05646 1.14437 -0.013487 0.016366 0.002416 3.32467 4.41462 1.09677 0.000924 -0.001513 -0.000571 5.24226 4.44939 7.09037 0.001457 -0.003628 0.000715 3.37865 19.04835 7.03924 -0.096531 0.401332 0.146156 3.40527 17.43995 6.98725 0.037206 0.144257 0.022590 6.03749 17.23284 7.81000 -0.097200 0.060550 -0.050505 2.02609 17.27104 4.25678 0.003711 0.191184 -0.060991 4.16382 17.21644 9.55521 0.028291 -0.036588 0.094113 1.07393 16.78678 6.35602 0.006928 -0.155758 0.061505 3.34200 20.03162 7.16345 0.038540 -0.294608 -0.082840 4.23645 16.67015 4.93051 0.164545 -0.107865 -0.310235 ----------------------------------------------------------------------------------- total drift: 0.022220 -0.003830 0.054041 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9550733354 eV energy without entropy= -445.8763312862 energy(sigma->0) = -445.92882599 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.173 1.796 6 0.714 0.918 0.153 1.785 7 0.727 0.940 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.599 0.904 0.469 1.972 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.903 0.153 1.776 17 0.709 0.906 0.186 1.801 18 0.727 0.919 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.727 0.910 0.054 1.690 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.725 0.924 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.706 0.929 0.188 1.823 27 0.714 0.904 0.153 1.771 28 0.727 0.939 0.059 1.724 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.906 0.154 1.778 37 0.707 0.903 0.176 1.785 38 0.727 0.918 0.055 1.700 39 0.706 0.917 0.149 1.772 40 0.726 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.951 0.481 2.060 43 1.242 2.968 0.006 4.216 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.241 2.954 0.008 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.946 0.009 4.198 52 1.247 2.939 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.964 0.005 4.207 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.135 0.006 0.000 0.141 63 0.132 0.006 0.000 0.138 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.140 0.006 0.000 0.146 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.128 0.007 0.000 0.135 74 1.009 2.082 0.006 3.097 75 1.475 3.748 0.006 5.228 76 1.473 3.753 0.005 5.232 77 1.474 3.749 0.006 5.229 78 1.471 3.739 0.003 5.213 79 1.471 3.737 0.006 5.215 80 1.476 3.732 0.004 5.212 -------------------------------------------------- tot 61.80 110.37 5.06 177.22 total amount of memory used by VASP MPI-rank0 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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): 809.113 User time (sec): 807.257 System time (sec): 1.856 Elapsed time (sec): 809.187 Maximum memory used (kb): 1600948. Average memory used (kb): N/A Minor page faults: 183563 Major page faults: 0 Voluntary context switches: 8522