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 18:05:21 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.850 0.385 0.444- 4 2.34 25 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.384 0.318- 2 2.34 9 2.35 23 2.35 3 2.36 5 0.856 0.541 0.437- 51 1.67 6 2.36 27 2.36 18 2.38 6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.36 9 2.36 7 0.850 0.459 0.066- 13 2.35 9 2.35 30 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 28 2.34 4 2.35 7 2.35 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.317 0.655 0.521- 76 1.60 43 1.61 78 1.61 74 1.79 12 0.849 0.308 0.566- 2 2.36 34 2.36 14 2.36 8 2.39 13 0.849 0.384 0.938- 35 2.35 7 2.35 15 2.35 1 2.37 14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40 15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40 16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.37 7 2.37 17 0.104 0.543 0.825- 48 1.64 36 2.34 16 2.37 20 2.42 18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.40 17 2.42 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.308 0.064- 33 2.37 24 2.37 3 2.37 39 2.39 23 0.349 0.386 0.443- 4 2.35 25 2.35 32 2.37 38 2.38 24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.37 26 0.355 0.538 0.430- 43 1.70 27 2.34 6 2.34 38 2.36 27 0.608 0.539 0.309- 52 1.68 26 2.34 5 2.36 30 2.37 28 0.352 0.458 0.069- 36 2.34 9 2.34 33 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40 30 0.602 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40 33 0.350 0.384 0.939- 35 2.35 28 2.35 15 2.35 22 2.37 34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.350 0.536 0.952- 47 1.68 17 2.34 37 2.34 28 2.34 37 0.597 0.539 0.826- 56 1.68 36 2.34 16 2.35 40 2.38 38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.36 23 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.600 0.464 0.690- 38 2.36 18 2.36 37 2.38 35 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.602 0.659 0.739- 77 1.58 75 1.59 56 1.63 74 1.80 43 0.357 0.593 0.519- 11 1.61 26 1.70 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.046- 62 1.01 36 1.68 48 0.142 0.602 0.769- 63 0.96 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.857 0.592 0.533- 66 0.98 5 1.67 52 0.614 0.591 0.213- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.595 0.743- 42 1.63 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.105- 47 1.01 63 0.052 0.620 0.721- 48 0.96 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.621 0.520- 51 0.98 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.431 0.753 0.657- 79 1.02 74 0.473 0.688 0.618- 80 1.47 11 1.79 42 1.80 75 0.796 0.680 0.716- 42 1.59 76 0.312 0.680 0.385- 11 1.60 77 0.539 0.683 0.867- 42 1.58 78 0.126 0.670 0.573- 11 1.61 79 0.430 0.793 0.667- 73 1.02 80 0.601 0.700 0.522- 74 1.47 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) 0.849133320 0.307629940 0.063571550 0.849907110 0.385165080 0.443784080 0.099072090 0.307455760 0.192049630 0.099130940 0.383574770 0.318416940 0.856346990 0.540668860 0.437078010 0.102907980 0.537671460 0.307247470 0.849958710 0.458913910 0.066134470 0.845331970 0.229687840 0.441980060 0.099923880 0.458681070 0.191850840 0.095161830 0.228945600 0.314059180 0.317033170 0.655087350 0.520520390 0.849399110 0.307991780 0.565628310 0.849471730 0.384159430 0.938173030 0.099363420 0.308977640 0.693348190 0.100112320 0.387438590 0.813625550 0.849845990 0.537795310 0.948254930 0.104409020 0.543214090 0.825034660 0.850967760 0.463824860 0.563729860 0.845309900 0.228938910 0.942420210 0.099798400 0.466520900 0.691574310 0.095521210 0.229949570 0.815189590 0.349127390 0.307657750 0.063623280 0.348975730 0.385671630 0.443401090 0.599093990 0.307710570 0.192075660 0.599883780 0.383820740 0.318959090 0.354818030 0.537791740 0.429671010 0.607880330 0.538937680 0.308868170 0.351524470 0.458481650 0.068761380 0.345231370 0.229563010 0.441770040 0.601772350 0.459486370 0.193834620 0.595346120 0.229257220 0.314146940 0.348919120 0.308114850 0.565185090 0.350099480 0.384351000 0.938965990 0.599032790 0.308381010 0.692774780 0.599430320 0.386286370 0.813476410 0.349763830 0.536420350 0.952055740 0.597063970 0.538689100 0.825508480 0.349669940 0.464298980 0.564223510 0.345515930 0.228914230 0.942559810 0.600447230 0.464448470 0.690188500 0.595322670 0.229635090 0.814927590 0.602292440 0.659357550 0.739061170 0.356626840 0.592751770 0.519143040 0.111418860 0.590126170 0.211748500 0.334584650 0.178074930 0.540558490 0.084223090 0.177138020 0.216189460 0.364402080 0.589115600 0.046183760 0.141642440 0.602261460 0.768508610 0.334362890 0.177283380 0.040873960 0.084576090 0.179182260 0.714419200 0.857405560 0.592329850 0.533059430 0.613751230 0.591380580 0.213384150 0.834325340 0.178265260 0.540886100 0.584585670 0.177536780 0.216091950 0.860925850 0.590258900 0.044059670 0.593670700 0.594878890 0.742804330 0.834487850 0.177309640 0.040714690 0.584471410 0.178678110 0.714740180 0.012101320 0.593149390 0.150257720 0.933436600 0.175250860 0.601335200 0.183120070 0.173841500 0.155782240 0.263907390 0.593642250 0.105462020 0.052490810 0.619730120 0.721137950 0.933353470 0.173964340 0.101132250 0.183957980 0.175740500 0.654300200 0.940256920 0.621114410 0.519513340 0.513605160 0.593680640 0.152456810 0.433631070 0.174855400 0.600983450 0.683457190 0.174192710 0.155692720 0.762072790 0.594016120 0.104964510 0.433258860 0.174037370 0.101278450 0.683703550 0.175455730 0.654418200 0.431301580 0.752636210 0.656655660 0.472534480 0.687569050 0.617527480 0.796015530 0.679810910 0.716488450 0.312119850 0.680336720 0.385157320 0.539380180 0.682665100 0.866768510 0.126448100 0.669766640 0.573328880 0.429849250 0.792847940 0.666668010 0.601261890 0.699990670 0.521866850 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) 0.84913332 0.30762994 0.06357155 0.84990711 0.38516508 0.44378408 0.09907209 0.30745576 0.19204963 0.09913094 0.38357477 0.31841694 0.85634699 0.54066886 0.43707801 0.10290798 0.53767146 0.30724747 0.84995871 0.45891391 0.06613447 0.84533197 0.22968784 0.44198006 0.09992388 0.45868107 0.19185084 0.09516183 0.22894560 0.31405918 0.31703317 0.65508735 0.52052039 0.84939911 0.30799178 0.56562831 0.84947173 0.38415943 0.93817303 0.09936342 0.30897764 0.69334819 0.10011232 0.38743859 0.81362555 0.84984599 0.53779531 0.94825493 0.10440902 0.54321409 0.82503466 0.85096776 0.46382486 0.56372986 0.84530990 0.22893891 0.94242021 0.09979840 0.46652090 0.69157431 0.09552121 0.22994957 0.81518959 0.34912739 0.30765775 0.06362328 0.34897573 0.38567163 0.44340109 0.59909399 0.30771057 0.19207566 0.59988378 0.38382074 0.31895909 0.35481803 0.53779174 0.42967101 0.60788033 0.53893768 0.30886817 0.35152447 0.45848165 0.06876138 0.34523137 0.22956301 0.44177004 0.60177235 0.45948637 0.19383462 0.59534612 0.22925722 0.31414694 0.34891912 0.30811485 0.56518509 0.35009948 0.38435100 0.93896599 0.59903279 0.30838101 0.69277478 0.59943032 0.38628637 0.81347641 0.34976383 0.53642035 0.95205574 0.59706397 0.53868910 0.82550848 0.34966994 0.46429898 0.56422351 0.34551593 0.22891423 0.94255981 0.60044723 0.46444847 0.69018850 0.59532267 0.22963509 0.81492759 0.60229244 0.65935755 0.73906117 0.35662684 0.59275177 0.51914304 0.11141886 0.59012617 0.21174850 0.33458465 0.17807493 0.54055849 0.08422309 0.17713802 0.21618946 0.36440208 0.58911560 0.04618376 0.14164244 0.60226146 0.76850861 0.33436289 0.17728338 0.04087396 0.08457609 0.17918226 0.71441920 0.85740556 0.59232985 0.53305943 0.61375123 0.59138058 0.21338415 0.83432534 0.17826526 0.54088610 0.58458567 0.17753678 0.21609195 0.86092585 0.59025890 0.04405967 0.59367070 0.59487889 0.74280433 0.83448785 0.17730964 0.04071469 0.58447141 0.17867811 0.71474018 0.01210132 0.59314939 0.15025772 0.93343660 0.17525086 0.60133520 0.18312007 0.17384150 0.15578224 0.26390739 0.59364225 0.10546202 0.05249081 0.61973012 0.72113795 0.93335347 0.17396434 0.10113225 0.18395798 0.17574050 0.65430020 0.94025692 0.62111441 0.51951334 0.51360516 0.59368064 0.15245681 0.43363107 0.17485540 0.60098345 0.68345719 0.17419271 0.15569272 0.76207279 0.59401612 0.10496451 0.43325886 0.17403737 0.10127845 0.68370355 0.17545573 0.65441820 0.43130158 0.75263621 0.65665566 0.47253448 0.68756905 0.61752748 0.79601553 0.67981091 0.71648845 0.31211985 0.68033672 0.38515732 0.53938018 0.68266510 0.86676851 0.12644810 0.66976664 0.57332888 0.42984925 0.79284794 0.66666801 0.60126189 0.69999067 0.52186685 position of ions in cartesian coordinates (Angst): 6.50699354 7.79109739 0.68894142 6.51292317 9.75476785 4.80940346 0.75919933 7.78668607 2.08129177 0.75965031 9.71449134 3.45076717 6.56227262 13.69308768 4.73672803 0.78859414 13.61717493 3.32972072 6.51331859 11.62254547 0.71671645 6.47786342 5.81712017 4.78985283 0.76572668 11.61664852 2.07913743 0.72923462 5.79832205 3.40354099 2.42945689 16.59087324 5.64101480 6.50903032 7.80026142 6.12986106 6.50958681 9.72929856 10.16722505 0.76143182 7.82522951 7.51399461 0.76717072 9.81234722 8.81747163 6.51245481 13.62031158 10.27648522 0.80009676 13.75754869 8.94111512 6.52105104 11.74692117 6.10928706 6.47769429 5.79815262 10.21325285 0.76476512 11.81520162 7.49477061 0.73198858 5.82374880 8.83442154 2.67539810 7.79180171 0.68950203 2.67423592 9.76759684 4.80525290 4.59091715 7.79313944 2.08157387 4.59696939 9.72072083 3.45664259 2.71900605 13.62022117 4.65645645 4.65824776 13.64924347 3.34728466 2.69376717 11.61159796 0.74518495 2.64554251 5.81395870 4.78757678 4.61144170 11.63704370 2.10063617 4.56219685 5.80621421 3.40449207 2.67380211 7.80337831 6.12505777 2.68284733 9.73415030 10.17581856 4.59044817 7.81011914 7.50778041 4.59349449 9.78316586 8.81585536 2.68027521 13.58548907 10.31767559 4.57536091 13.64294788 8.94625003 2.67955572 11.75892883 6.11463688 2.64772312 5.79752757 10.21476573 4.60128717 11.76271484 7.47975222 4.56201715 5.81578422 8.83158217 4.61542720 16.69902118 8.00939806 2.73286714 15.01214988 5.62608810 0.85381387 14.94565341 2.29477355 2.56395563 4.50996129 5.85817290 0.64540996 4.48623292 2.34290139 2.79244958 14.92005951 0.50050541 1.08542018 15.25299419 8.32852762 2.56225626 4.48991434 0.44296173 0.64811504 4.53800575 7.74234662 6.57038455 15.00146425 5.77690364 4.70323705 14.97742285 2.31249951 6.39351851 4.51478163 5.86172330 4.47973845 4.49633200 2.34184465 6.59736088 14.94901495 0.47748610 4.54935794 15.06602174 8.04996365 6.39476384 4.49057940 0.44123568 4.47886286 4.52523755 7.74582516 0.09273363 15.02222008 1.62838198 7.15301801 4.43843833 6.51682591 1.40326741 4.40274460 1.68825264 2.02234872 15.03470235 1.14291933 0.40224233 15.69540897 7.81515946 7.15238098 4.40585567 1.09599649 1.40968840 4.45083905 7.09082139 7.20528280 15.73046777 5.63010114 3.93580770 15.03567462 1.65221409 3.32295825 4.42842283 6.51301390 5.23740079 4.41163941 1.68728249 5.83984000 15.04417106 1.13752769 3.32010597 4.40770524 1.09758090 5.23928867 4.44362691 7.09210018 3.30510714 19.06141518 7.11634812 3.62107897 17.41351127 6.69230586 6.09994661 17.21702707 7.76477162 2.39180562 17.23034384 4.17405002 4.13332426 17.28931286 9.39339570 0.96898444 16.96264388 6.21331414 3.29397779 20.07982550 7.22485456 4.60752999 17.72810371 5.65560674 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2363 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2099597E+04 (-0.1160215E+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 = 23386.58152510 -Hartree energ DENC = -37566.39158474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25598517 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03002164 eigenvalues EBANDS = -530.90668319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.59657359 eV energy without entropy = 2099.62659523 energy(sigma->0) = 2099.60658080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2238781E+04 (-0.2151871E+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 = 23386.58152510 -Hartree energ DENC = -37566.39158474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25598517 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00686328 eigenvalues EBANDS = -2769.72413185 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.18399015 eV energy without entropy = -139.19085342 energy(sigma->0) = -139.18627791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3232555E+03 (-0.3200621E+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 = 23386.58152510 -Hartree energ DENC = -37566.39158474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25598517 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00346766 eigenvalues EBANDS = -3092.97622728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.43948119 eV energy without entropy = -462.44294885 energy(sigma->0) = -462.44063708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1223978E+02 (-0.1218313E+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 = 23386.58152510 -Hartree energ DENC = -37566.39158474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25598517 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00368993 eigenvalues EBANDS = -3105.21622909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.67926073 eV energy without entropy = -474.68295067 energy(sigma->0) = -474.68049071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4526860E+00 (-0.4522078E+00) number of electron 325.9999974 magnetization augmentation part 11.8058112 magnetization Broyden mixing: rms(total) = 0.41995E+01 rms(broyden)= 0.41954E+01 rms(prec ) = 0.43541E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -37566.39158474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25598517 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00369996 eigenvalues EBANDS = -3105.66892512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.13194674 eV energy without entropy = -475.13564669 energy(sigma->0) = -475.13318006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2925851E+02 (-0.1258528E+02) number of electron 325.9999969 magnetization augmentation part 9.4617780 magnetization Broyden mixing: rms(total) = 0.24758E+01 rms(broyden)= 0.24749E+01 rms(prec ) = 0.25026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 1.0690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -37956.78412956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.07456633 PAW double counting = 19867.16557785 -19197.67485202 entropy T*S EENTRO = 0.00435843 eigenvalues EBANDS = -2705.12235744 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87343711 eV energy without entropy = -445.87779554 energy(sigma->0) = -445.87488992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1472578E+00 (-0.1584729E+01) number of electron 325.9999969 magnetization augmentation part 8.9029124 magnetization Broyden mixing: rms(total) = 0.10484E+01 rms(broyden)= 0.10481E+01 rms(prec ) = 0.10736E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1974 1.1974 1.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38023.35193878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.87514402 PAW double counting = 28164.49084422 -27495.00753809 entropy T*S EENTRO = 0.00352019 eigenvalues EBANDS = -2644.49412580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02069494 eV energy without entropy = -446.02421513 energy(sigma->0) = -446.02186834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5108442E+00 (-0.1855513E+00) number of electron 325.9999970 magnetization augmentation part 9.1320595 magnetization Broyden mixing: rms(total) = 0.44724E+00 rms(broyden)= 0.44720E+00 rms(prec ) = 0.46090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4766 1.0391 1.0391 2.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38036.61143401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.75099738 PAW double counting = 31473.10551301 -30803.35005709 entropy T*S EENTRO = 0.00331368 eigenvalues EBANDS = -2632.87158302 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50985074 eV energy without entropy = -445.51316442 energy(sigma->0) = -445.51095530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5405483E-01 (-0.5348432E-01) number of electron 325.9999970 magnetization augmentation part 9.1893123 magnetization Broyden mixing: rms(total) = 0.85329E-01 rms(broyden)= 0.85298E-01 rms(prec ) = 0.90860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4454 2.5117 1.0989 1.0989 1.0721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38083.09947035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93668476 PAW double counting = 34533.89382150 -33864.36328129 entropy T*S EENTRO = 0.00334522 eigenvalues EBANDS = -2590.29029506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45579591 eV energy without entropy = -445.45914113 energy(sigma->0) = -445.45691098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8653561E-02 (-0.1372333E-01) number of electron 325.9999970 magnetization augmentation part 9.1436648 magnetization Broyden mixing: rms(total) = 0.51850E-01 rms(broyden)= 0.51806E-01 rms(prec ) = 0.55604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 2.4119 1.7145 0.9885 1.0718 1.0718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38093.78061586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69831827 PAW double counting = 34914.42313934 -34244.84752258 entropy T*S EENTRO = 0.00333603 eigenvalues EBANDS = -2580.42450398 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46444947 eV energy without entropy = -445.46778550 energy(sigma->0) = -445.46556148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3852951E-02 (-0.1947308E-02) number of electron 325.9999970 magnetization augmentation part 9.1576391 magnetization Broyden mixing: rms(total) = 0.18893E-01 rms(broyden)= 0.18880E-01 rms(prec ) = 0.22853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 2.5593 1.9571 1.1664 0.9719 1.0559 1.0559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38092.18760429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55289032 PAW double counting = 34757.84087828 -34088.14806191 entropy T*S EENTRO = 0.00331722 eigenvalues EBANDS = -2581.99312135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46830242 eV energy without entropy = -445.47161964 energy(sigma->0) = -445.46940816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2891268E-02 (-0.6377910E-03) number of electron 325.9999970 magnetization augmentation part 9.1612810 magnetization Broyden mixing: rms(total) = 0.11083E-01 rms(broyden)= 0.11077E-01 rms(prec ) = 0.14509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 2.7428 2.4044 1.0523 1.0523 0.9204 1.0914 1.0914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38094.59062115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71703791 PAW double counting = 34749.13987067 -34079.44648754 entropy T*S EENTRO = 0.00331452 eigenvalues EBANDS = -2579.75770741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47119369 eV energy without entropy = -445.47450821 energy(sigma->0) = -445.47229853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2310308E-02 (-0.2451970E-03) number of electron 325.9999970 magnetization augmentation part 9.1566700 magnetization Broyden mixing: rms(total) = 0.61319E-02 rms(broyden)= 0.61255E-02 rms(prec ) = 0.89273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 2.6942 2.2714 1.1064 1.0335 1.1043 1.1043 1.0270 1.0270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38095.98784685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80439104 PAW double counting = 34729.99681276 -34060.29590226 entropy T*S EENTRO = 0.00331012 eigenvalues EBANDS = -2578.45766811 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47350400 eV energy without entropy = -445.47681412 energy(sigma->0) = -445.47460737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1233435E-02 (-0.5287821E-04) number of electron 325.9999970 magnetization augmentation part 9.1585661 magnetization Broyden mixing: rms(total) = 0.46320E-02 rms(broyden)= 0.46297E-02 rms(prec ) = 0.72432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 2.8395 2.0379 2.0379 1.0234 1.0234 1.1181 1.1181 0.9750 0.8133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38095.87619078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80465849 PAW double counting = 34723.82915969 -34054.13213859 entropy T*S EENTRO = 0.00330984 eigenvalues EBANDS = -2578.56693538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47473743 eV energy without entropy = -445.47804727 energy(sigma->0) = -445.47584071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2479726E-02 (-0.5055001E-04) number of electron 325.9999970 magnetization augmentation part 9.1578170 magnetization Broyden mixing: rms(total) = 0.29717E-02 rms(broyden)= 0.29697E-02 rms(prec ) = 0.46897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 3.5364 2.4845 2.2237 1.0273 1.0273 1.0671 1.0671 1.1606 0.9137 0.7502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38096.20659165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84019321 PAW double counting = 34714.29562823 -34044.61234945 entropy T*S EENTRO = 0.00330928 eigenvalues EBANDS = -2578.26080609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47721716 eV energy without entropy = -445.48052644 energy(sigma->0) = -445.47832025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2027539E-02 (-0.4239472E-04) number of electron 325.9999970 magnetization augmentation part 9.1589280 magnetization Broyden mixing: rms(total) = 0.24816E-02 rms(broyden)= 0.24800E-02 rms(prec ) = 0.32397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 3.9337 2.5930 2.3853 1.0313 1.0313 1.0687 1.0687 1.2222 1.0207 1.0207 0.7679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38095.94997729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83769868 PAW double counting = 34703.80123146 -34034.11705998 entropy T*S EENTRO = 0.00330786 eigenvalues EBANDS = -2578.51784474 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47924470 eV energy without entropy = -445.48255256 energy(sigma->0) = -445.48034732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1098427E-02 (-0.2684359E-04) number of electron 325.9999970 magnetization augmentation part 9.1607319 magnetization Broyden mixing: rms(total) = 0.20438E-02 rms(broyden)= 0.20421E-02 rms(prec ) = 0.24067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5979 4.6543 2.6421 2.1381 1.3895 1.3895 1.0120 1.0120 0.9651 0.9651 1.1431 1.0103 0.8532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38095.49640577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82828566 PAW double counting = 34711.40492075 -34041.71640185 entropy T*S EENTRO = 0.00330806 eigenvalues EBANDS = -2578.96744928 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48034313 eV energy without entropy = -445.48365118 energy(sigma->0) = -445.48144581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.4345075E-03 (-0.8530444E-05) number of electron 325.9999970 magnetization augmentation part 9.1599794 magnetization Broyden mixing: rms(total) = 0.15128E-02 rms(broyden)= 0.15116E-02 rms(prec ) = 0.17409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 5.6521 2.9261 2.3939 2.1394 1.0118 1.0118 1.0165 1.0165 1.0776 1.0776 0.9791 0.9791 0.8082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38095.31833298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83127414 PAW double counting = 34718.33272729 -34048.64459260 entropy T*S EENTRO = 0.00330798 eigenvalues EBANDS = -2579.14856077 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48077763 eV energy without entropy = -445.48408562 energy(sigma->0) = -445.48188029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.2547126E-03 (-0.4865191E-05) number of electron 325.9999970 magnetization augmentation part 9.1600270 magnetization Broyden mixing: rms(total) = 0.87385E-03 rms(broyden)= 0.87320E-03 rms(prec ) = 0.10024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6810 6.0928 2.9270 2.3444 2.3444 1.0836 1.0836 1.0279 1.0279 0.9097 0.9097 1.0459 0.9767 0.9767 0.7833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38095.00818406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82624844 PAW double counting = 34722.95268463 -34053.26468966 entropy T*S EENTRO = 0.00330830 eigenvalues EBANDS = -2579.45379929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48103235 eV energy without entropy = -445.48434064 energy(sigma->0) = -445.48213511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6083878E-04 (-0.3603495E-05) number of electron 325.9999970 magnetization augmentation part 9.1594886 magnetization Broyden mixing: rms(total) = 0.96903E-03 rms(broyden)= 0.96830E-03 rms(prec ) = 0.10554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 6.3268 3.0287 2.3884 2.3884 0.9331 0.9331 1.0798 1.0798 1.0680 1.0680 1.0159 1.0159 0.9001 0.9001 0.7141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38094.94023264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82760571 PAW double counting = 34722.97300008 -34053.28603978 entropy T*S EENTRO = 0.00330842 eigenvalues EBANDS = -2579.52213429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48109319 eV energy without entropy = -445.48440160 energy(sigma->0) = -445.48219599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.4434800E-04 (-0.9013575E-06) number of electron 325.9999970 magnetization augmentation part 9.1595538 magnetization Broyden mixing: rms(total) = 0.58260E-03 rms(broyden)= 0.58243E-03 rms(prec ) = 0.65203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6884 6.9668 3.0024 2.3785 2.3785 1.4374 1.0322 1.0322 1.1908 1.1908 1.0277 1.0277 0.9574 0.9574 0.8545 0.8545 0.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38094.83409046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82614665 PAW double counting = 34722.67358962 -34052.98537965 entropy T*S EENTRO = 0.00330841 eigenvalues EBANDS = -2579.62811142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48113753 eV energy without entropy = -445.48444595 energy(sigma->0) = -445.48224034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3984847E-04 (-0.9503743E-06) number of electron 325.9999970 magnetization augmentation part 9.1594528 magnetization Broyden mixing: rms(total) = 0.46900E-03 rms(broyden)= 0.46867E-03 rms(prec ) = 0.51973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6978 7.2299 3.1969 2.4320 2.2466 1.8498 0.9825 0.9825 1.0473 1.0473 1.0638 1.0638 1.1473 1.1473 0.9154 0.9154 0.8881 0.7065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38094.74694454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82674927 PAW double counting = 34721.63486420 -34051.94658125 entropy T*S EENTRO = 0.00330838 eigenvalues EBANDS = -2579.71597275 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48117738 eV energy without entropy = -445.48448576 energy(sigma->0) = -445.48228017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2435402E-04 (-0.2859850E-06) number of electron 325.9999970 magnetization augmentation part 9.1594454 magnetization Broyden mixing: rms(total) = 0.29325E-03 rms(broyden)= 0.29318E-03 rms(prec ) = 0.33066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7325 7.6085 3.4615 2.6082 2.2242 2.2242 1.0329 1.0329 1.0472 1.0472 1.1858 1.1858 1.0309 1.0309 1.0313 1.0313 0.8227 0.7899 0.7899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38094.65596472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82581174 PAW double counting = 34720.58922720 -34050.90110483 entropy T*S EENTRO = 0.00330832 eigenvalues EBANDS = -2579.80587875 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48120174 eV energy without entropy = -445.48451005 energy(sigma->0) = -445.48230451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.1872096E-04 (-0.4332606E-06) number of electron 325.9999970 magnetization augmentation part 9.1595088 magnetization Broyden mixing: rms(total) = 0.17872E-03 rms(broyden)= 0.17843E-03 rms(prec ) = 0.20021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7110 7.7274 3.6497 2.7759 2.3335 2.3335 1.0515 1.0515 1.0798 1.0798 1.0034 1.0034 1.0617 1.0617 0.9090 0.9090 0.9624 0.9624 0.8300 0.7235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38094.57232933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82508431 PAW double counting = 34719.62815197 -34049.94027302 entropy T*S EENTRO = 0.00330827 eigenvalues EBANDS = -2579.88856196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48122046 eV energy without entropy = -445.48452872 energy(sigma->0) = -445.48232321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.6068905E-05 (-0.1042603E-06) number of electron 325.9999970 magnetization augmentation part 9.1595088 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23386.58152510 -Hartree energ DENC = -38094.55219073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82541364 PAW double counting = 34719.62776379 -34049.93987966 entropy T*S EENTRO = 0.00330826 eigenvalues EBANDS = -2579.90904113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48122653 eV energy without entropy = -445.48453478 energy(sigma->0) = -445.48232928 -------------------------------------------------------------------------------------------------------- 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 -89.2962 2 -89.3319 3 -89.2937 4 -89.3083 5 -89.6639 6 -89.6224 7 -89.2072 8 -89.6468 9 -89.2114 10 -89.6423 11 -91.7147 12 -89.2548 13 -89.3141 14 -89.2738 15 -89.3859 16 -89.5588 17 -89.5808 18 -89.3348 19 -89.6359 20 -89.3676 21 -89.6479 22 -89.2895 23 -89.3539 24 -89.2961 25 -89.3108 26 -89.8428 27 -89.6069 28 -89.1714 29 -89.6514 30 -89.2119 31 -89.6409 32 -89.2629 33 -89.3163 34 -89.2637 35 -89.3635 36 -89.4753 37 -89.7681 38 -89.3784 39 -89.6343 40 -89.3847 41 -89.6442 42 -91.4986 43 -77.0776 44 -76.5260 45 -76.4634 46 -76.4659 47 -76.4450 48 -76.5981 49 -76.4648 50 -76.4672 51 -76.5525 52 -76.5020 53 -76.4562 54 -76.4648 55 -76.4971 56 -76.7929 57 -76.4662 58 -76.4577 59 -39.6947 60 -39.7676 61 -39.7985 62 -39.6945 63 -40.7442 64 -39.7981 65 -39.7705 66 -40.6399 67 -39.6540 68 -39.7751 69 -39.7982 70 -39.7203 71 -39.7989 72 -39.7636 73 -38.5035 74 -71.2764 75 -81.5940 76 -81.4912 77 -81.4437 78 -82.0887 79 -78.7633 80 -82.0464 E-fermi : -0.0867 XC(G=0): -5.5290 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5021 2.00000 2 -26.3058 2.00000 3 -25.9571 2.00000 4 -25.5357 2.00000 5 -25.4650 2.00000 6 -22.8077 2.00000 7 -21.2959 2.00000 8 -21.1951 2.00000 9 -21.1520 2.00000 10 -21.1315 2.00000 11 -21.0124 2.00000 12 -20.8446 2.00000 13 -20.7440 2.00000 14 -20.7241 2.00000 15 -20.6990 2.00000 16 -20.6670 2.00000 17 -20.6666 2.00000 18 -20.6630 2.00000 19 -20.6582 2.00000 20 -20.2292 2.00000 21 -20.1677 2.00000 22 -20.1617 2.00000 23 -16.5843 2.00000 24 -11.8750 2.00000 25 -11.2754 2.00000 26 -11.0953 2.00000 27 -10.8115 2.00000 28 -10.7761 2.00000 29 -10.6116 2.00000 30 -10.3994 2.00000 31 -10.3416 2.00000 32 -10.2312 2.00000 33 -10.1053 2.00000 34 -9.8963 2.00000 35 -9.8752 2.00000 36 -9.7494 2.00000 37 -9.7452 2.00000 38 -9.7024 2.00000 39 -9.6311 2.00000 40 -9.6214 2.00000 41 -9.5438 2.00000 42 -9.3862 2.00000 43 -9.2127 2.00000 44 -9.1790 2.00000 45 -9.1627 2.00000 46 -9.1016 2.00000 47 -8.9614 2.00000 48 -8.9374 2.00000 49 -8.8983 2.00000 50 -8.7144 2.00000 51 -8.6312 2.00000 52 -8.6299 2.00000 53 -8.3683 2.00000 54 -8.3338 2.00000 55 -8.2577 2.00000 56 -8.1611 2.00000 57 -8.1259 2.00000 58 -8.0162 2.00000 59 -7.8905 2.00000 60 -7.7847 2.00000 61 -7.7669 2.00000 62 -7.5147 2.00000 63 -7.4891 2.00000 64 -7.4156 2.00000 65 -7.3439 2.00000 66 -7.3026 2.00000 67 -7.1781 2.00000 68 -7.1445 2.00000 69 -7.1062 2.00000 70 -6.8632 2.00000 71 -6.8204 2.00000 72 -6.7122 2.00000 73 -6.6106 2.00000 74 -6.5982 2.00000 75 -6.4989 2.00000 76 -6.4467 2.00000 77 -6.3960 2.00000 78 -6.3465 2.00000 79 -6.3299 2.00000 80 -6.3229 2.00000 81 -6.2879 2.00000 82 -6.1712 2.00000 83 -6.0995 2.00000 84 -6.0869 2.00000 85 -6.0146 2.00000 86 -5.9267 2.00000 87 -5.8943 2.00000 88 -5.7920 2.00000 89 -5.7282 2.00000 90 -5.6700 2.00000 91 -5.4917 2.00000 92 -5.3640 2.00000 93 -5.3428 2.00000 94 -5.2636 2.00000 95 -5.2167 2.00000 96 -5.1712 2.00000 97 -5.1063 2.00000 98 -5.0561 2.00000 99 -4.9428 2.00000 100 -4.8533 2.00000 101 -4.8433 2.00000 102 -4.7301 2.00000 103 -4.6453 2.00000 104 -4.5622 2.00000 105 -4.5302 2.00000 106 -4.4874 2.00000 107 -4.4824 2.00000 108 -4.4021 2.00000 109 -4.3217 2.00000 110 -4.2787 2.00000 111 -4.2464 2.00000 112 -4.2137 2.00000 113 -4.1962 2.00000 114 -4.1754 2.00000 115 -4.1647 2.00000 116 -4.0739 2.00000 117 -4.0553 2.00000 118 -4.0326 2.00000 119 -3.9989 2.00000 120 -3.8901 2.00000 121 -3.8820 2.00000 122 -3.7372 2.00000 123 -3.7192 2.00000 124 -3.5970 2.00000 125 -3.5828 2.00000 126 -3.4032 2.00000 127 -3.3108 2.00000 128 -3.2451 2.00000 129 -3.2348 2.00000 130 -3.2153 2.00000 131 -3.1259 2.00000 132 -3.0898 2.00000 133 -3.0530 2.00000 134 -2.9951 2.00000 135 -2.9722 2.00000 136 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-.161E+02 0.492E-03 -.150E-02 0.293E-03 0.366E+02 -.814E+03 -.523E+02 -.371E+02 0.858E+03 0.568E+02 0.460E+00 -.458E+02 -.471E+01 0.126E-03 -.648E-03 -.218E-04 -.228E+03 -.829E+03 0.313E+03 0.258E+03 0.842E+03 -.342E+03 -.288E+02 -.130E+02 0.290E+02 -.102E-03 -.148E-02 0.129E-03 ----------------------------------------------------------------------------------------------- -.597E+02 0.439E+02 0.272E+02 0.000E+00 0.227E-11 0.114E-12 0.598E+02 -.439E+02 -.272E+02 0.499E-03 -.654E-02 0.123E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50699 7.79110 0.68894 0.001464 0.009097 -0.066559 6.51292 9.75477 4.80940 -0.022676 0.018681 0.082853 0.75920 7.78669 2.08129 0.006804 0.012211 0.074778 0.75965 9.71449 3.45077 0.000975 0.005478 -0.051117 6.56227 13.69309 4.73673 -0.008750 -0.213198 -0.109099 0.78859 13.61717 3.32972 -0.074810 -0.137045 0.035039 6.51332 11.62255 0.71672 0.008817 0.019920 -0.108363 6.47786 5.81712 4.78985 0.002242 0.040129 0.001220 0.76573 11.61665 2.07914 -0.037232 -0.031621 0.054799 0.72923 5.79832 3.40354 0.004911 0.042125 0.006287 2.42946 16.59087 5.64101 0.163937 0.299329 -0.075441 6.50903 7.80026 6.12986 0.005707 0.005978 -0.069514 6.50959 9.72930 10.16723 0.025142 0.025755 0.078137 0.76143 7.82523 7.51399 0.005822 0.021396 0.085723 0.76717 9.81235 8.81747 -0.000202 0.005197 -0.120504 6.51245 13.62031 10.27649 0.182339 -0.033152 -0.124506 0.80010 13.75755 8.94112 -0.141256 -0.995173 0.494360 6.52105 11.74692 6.10929 0.011033 -0.038957 -0.116380 6.47769 5.79815 10.21325 0.007388 0.036821 -0.003048 0.76477 11.81520 7.49477 0.006509 0.047110 0.164809 0.73199 5.82375 8.83442 0.005025 0.055803 -0.013794 2.67540 7.79180 0.68950 -0.000356 -0.006289 -0.072250 2.67424 9.76760 4.80525 0.027773 -0.027676 0.086655 4.59092 7.79314 2.08157 0.000145 0.036355 0.077760 4.59697 9.72072 3.45664 0.000220 0.012924 -0.060618 2.71901 13.62022 4.65646 -0.004601 0.102833 0.069497 4.65825 13.64924 3.34728 0.060035 -0.101728 0.061054 2.69377 11.61160 0.74518 0.009223 -0.030963 -0.054602 2.64554 5.81396 4.78758 0.001078 0.053876 0.008246 4.61144 11.63704 2.10064 0.059588 -0.035839 0.018376 4.56220 5.80621 3.40449 -0.000685 0.036733 0.009454 2.67380 7.80338 6.12506 -0.004047 0.011624 -0.085354 2.68285 9.73415 10.17582 -0.022753 -0.017112 0.081632 4.59045 7.81012 7.50778 -0.007279 0.003052 0.073321 4.59349 9.78317 8.81586 -0.003030 0.006433 -0.127328 2.68028 13.58549 10.31768 0.029860 -0.142372 -0.032526 4.57536 13.64295 8.94625 0.079130 0.086489 -0.079185 2.67956 11.75893 6.11464 -0.020437 -0.206104 -0.059421 2.64772 5.79753 10.21477 -0.002105 0.039447 0.000249 4.60129 11.76271 7.47975 -0.002697 -0.053370 0.152059 4.56202 5.81578 8.83158 0.001327 0.042185 -0.004211 4.61543 16.69902 8.00940 -0.052450 -1.021816 -0.099513 2.73287 15.01215 5.62609 -0.300254 0.310883 -0.155518 0.85381 14.94565 2.29477 -0.074260 0.076325 -0.104679 2.56396 4.50996 5.85817 0.021206 0.000768 0.035115 0.64541 4.48623 2.34290 0.019520 -0.006329 -0.033284 2.79245 14.92006 0.50051 0.007669 0.110267 0.162052 1.08542 15.25299 8.32853 0.361530 0.297763 -0.179776 2.56226 4.48991 0.44296 0.018059 -0.013376 0.034487 0.64812 4.53801 7.74235 0.018420 -0.007775 -0.030166 6.57038 15.00146 5.77690 0.118434 0.191776 0.082991 4.70324 14.97742 2.31250 -0.056138 0.020294 -0.058805 6.39352 4.51478 5.86172 0.019474 -0.016270 0.033323 4.47974 4.49633 2.34184 0.018387 -0.018946 -0.036003 6.59736 14.94901 0.47749 -0.015909 0.067987 0.060713 4.54936 15.06602 8.04996 0.002730 0.977053 -0.072568 6.39476 4.49058 0.44124 0.016254 -0.016041 0.036164 4.47886 4.52524 7.74583 0.021197 -0.018820 -0.034816 0.09273 15.02222 1.62838 0.052185 0.011795 0.060920 7.15302 4.43844 6.51683 -0.014424 0.000613 -0.012817 1.40327 4.40274 1.68825 -0.015736 0.002891 0.015443 2.02235 15.03470 1.14292 0.021832 0.014507 -0.015555 0.40224 15.69541 7.81516 -0.488042 0.369339 -0.253452 7.15238 4.40586 1.09600 -0.015077 0.002471 -0.015153 1.40969 4.45084 7.09082 -0.015288 0.005812 0.016823 7.20528 15.73047 5.63010 -0.206573 -0.027351 -0.059078 3.93581 15.03567 1.65221 0.028316 0.028520 0.013170 3.32296 4.42842 6.51301 -0.016980 0.008999 -0.016442 5.23740 4.41164 1.68728 -0.013958 0.001111 0.012107 5.83984 15.04417 1.13753 -0.018875 0.026353 0.019311 3.32011 4.40771 1.09758 -0.013372 0.001304 -0.012474 5.23929 4.44363 7.09210 -0.015341 0.000992 0.016702 3.30511 19.06142 7.11635 -0.033169 2.183036 0.152384 3.62108 17.41351 6.69231 -0.129100 -0.209447 -0.001888 6.09995 17.21703 7.76477 -0.009674 -0.074303 0.041376 2.39181 17.23034 4.17405 0.242143 -0.192898 0.517041 4.13332 17.28931 9.39340 -0.243585 0.161253 0.078522 0.96898 16.96264 6.21331 0.094911 -0.184295 -0.014628 3.29398 20.07983 7.22485 -0.026044 -2.194813 -0.175235 4.60753 17.72810 5.65561 0.338409 0.123987 -0.289282 ----------------------------------------------------------------------------------- total drift: 0.027428 0.014195 0.027462 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4812265255 eV energy without entropy= -445.4845347829 energy(sigma->0) = -445.48232928 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.927 0.057 1.707 2 0.722 0.930 0.061 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.924 0.157 1.785 6 0.707 0.934 0.152 1.793 7 0.724 0.942 0.060 1.725 8 0.706 0.915 0.148 1.769 9 0.723 0.946 0.061 1.730 10 0.706 0.916 0.148 1.770 11 0.627 0.934 0.467 2.027 12 0.724 0.930 0.058 1.711 13 0.722 0.934 0.062 1.718 14 0.724 0.924 0.057 1.705 15 0.723 0.919 0.060 1.702 16 0.709 0.925 0.149 1.783 17 0.706 0.932 0.168 1.807 18 0.723 0.929 0.057 1.709 19 0.706 0.918 0.148 1.772 20 0.724 0.917 0.055 1.695 21 0.706 0.915 0.148 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.927 0.061 1.710 24 0.723 0.926 0.057 1.707 25 0.722 0.933 0.062 1.718 26 0.710 0.915 0.146 1.771 27 0.708 0.930 0.152 1.790 28 0.723 0.950 0.061 1.734 29 0.706 0.914 0.147 1.768 30 0.723 0.943 0.060 1.726 31 0.706 0.917 0.148 1.771 32 0.724 0.927 0.057 1.708 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.926 0.061 1.709 36 0.709 0.941 0.153 1.803 37 0.707 0.912 0.152 1.770 38 0.722 0.931 0.058 1.710 39 0.706 0.918 0.148 1.772 40 0.722 0.926 0.057 1.705 41 0.706 0.916 0.148 1.770 42 0.624 0.937 0.473 2.034 43 1.240 2.959 0.006 4.205 44 1.247 2.933 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.248 2.952 0.011 4.212 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.937 0.010 4.193 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.934 0.009 4.190 56 1.236 2.959 0.005 4.199 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.154 0.006 0.000 0.161 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.150 0.006 0.000 0.156 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 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.123 0.005 0.000 0.128 74 1.002 2.027 0.019 3.047 75 1.474 3.751 0.006 5.231 76 1.476 3.741 0.006 5.222 77 1.476 3.749 0.006 5.231 78 1.474 3.752 0.005 5.231 79 1.473 3.718 0.006 5.196 80 1.494 3.638 0.010 5.141 -------------------------------------------------- tot 61.80 110.40 4.98 177.17 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 711.777 User time (sec): 710.081 System time (sec): 1.696 Elapsed time (sec): 711.906 Maximum memory used (kb): 1568164. Average memory used (kb): N/A Minor page faults: 158485 Major page faults: 0 Voluntary context switches: 7441