vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 00:31:37 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- 25 2.34 4 2.34 12 2.35 18 2.37 3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38 4 0.099 0.384 0.319- 2 2.34 9 2.35 23 2.35 3 2.36 5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.103 0.537 0.307- 44 1.69 26 2.34 5 2.35 9 2.35 7 0.851 0.459 0.064- 13 2.34 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 0.099 0.458 0.191- 4 2.35 28 2.35 7 2.35 6 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.319 0.656 0.521- 76 1.59 43 1.59 78 1.61 74 1.77 12 0.850 0.308 0.566- 2 2.35 34 2.36 14 2.36 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37 14 0.100 0.309 0.693- 32 2.36 12 2.36 15 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.38 16 0.852 0.538 0.948- 55 1.69 37 2.35 17 2.35 7 2.37 17 0.108 0.541 0.828- 48 1.67 36 2.34 16 2.35 20 2.40 18 0.851 0.463 0.564- 40 2.36 20 2.36 2 2.37 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.466 0.693- 18 2.36 38 2.36 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.064- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.350 0.385 0.443- 4 2.35 25 2.35 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.34 23 2.35 24 2.36 26 0.354 0.538 0.430- 43 1.68 6 2.34 27 2.34 38 2.38 27 0.608 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.352 0.458 0.069- 36 2.34 33 2.35 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.604 0.459 0.193- 25 2.34 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- 23 2.36 14 2.36 34 2.36 29 2.39 33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 32 2.36 12 2.36 35 2.36 41 2.39 35 0.600 0.386 0.814- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.355 0.536 0.954- 47 1.69 17 2.34 37 2.34 28 2.34 37 0.600 0.539 0.825- 56 1.69 36 2.34 16 2.35 40 2.38 38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.38 23 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.691- 18 2.36 38 2.36 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.600 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.78 43 0.347 0.594 0.514- 11 1.59 26 1.68 44 0.110 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.366 0.589 0.048- 62 1.01 36 1.69 48 0.140 0.600 0.762- 63 0.97 17 1.67 49 0.335 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.591 0.534- 66 0.98 5 1.68 52 0.614 0.591 0.214- 67 1.01 27 1.69 53 0.835 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.743- 42 1.60 37 1.69 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.043 0.619 0.725- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.930 0.622 0.514- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 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 0.429 0.756 0.657- 79 0.97 74 0.480 0.686 0.613- 80 1.46 11 1.77 42 1.78 75 0.795 0.679 0.719- 42 1.59 76 0.323 0.683 0.389- 11 1.59 77 0.526 0.684 0.862- 42 1.59 78 0.129 0.669 0.575- 11 1.61 79 0.425 0.794 0.669- 73 0.97 80 0.613 0.697 0.519- 74 1.46 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) 0.849309000 0.307855810 0.063652470 0.849733490 0.385077650 0.444235670 0.099312960 0.307595480 0.192502550 0.099021930 0.383614540 0.318848920 0.856449050 0.539661040 0.436807970 0.102651430 0.537030480 0.307306180 0.851106550 0.459255270 0.063914960 0.845472050 0.229807190 0.442014580 0.099268100 0.458447300 0.191417420 0.095302100 0.229185790 0.314168290 0.319174490 0.655837320 0.521418490 0.849693960 0.307968260 0.565610870 0.850233220 0.384180230 0.937680490 0.099708620 0.309158170 0.693392290 0.100067150 0.387335180 0.812906880 0.852388840 0.538406630 0.947839200 0.107683950 0.541327240 0.828072770 0.850923980 0.463436610 0.564478060 0.845563510 0.229177550 0.942437530 0.099678660 0.466224970 0.693256690 0.095760770 0.230288720 0.815066130 0.349295060 0.307616330 0.063674010 0.349516710 0.385412870 0.443311930 0.599248350 0.307967410 0.192657530 0.600394450 0.384071600 0.319030910 0.353679850 0.537831910 0.430007730 0.607640620 0.538277000 0.309407000 0.352341100 0.457855780 0.069374860 0.345272120 0.229895310 0.441788400 0.604032180 0.459128380 0.192572290 0.595421930 0.229439660 0.314213290 0.348958350 0.308143260 0.564974560 0.349545040 0.384091160 0.938598760 0.598992020 0.308404590 0.692690410 0.599576820 0.386129710 0.813580930 0.354898650 0.536081730 0.953725420 0.600170580 0.539038960 0.824752900 0.349032040 0.463744300 0.564822180 0.345601720 0.229036780 0.942572390 0.600168270 0.464267680 0.691273660 0.595431320 0.229785020 0.814958310 0.600303840 0.658873280 0.738612090 0.347175560 0.593612240 0.514363640 0.110132930 0.590011000 0.212375530 0.334719950 0.178455200 0.540767290 0.084473950 0.177377390 0.216208800 0.365815330 0.589154980 0.048041790 0.140255240 0.600103160 0.762258400 0.334567530 0.177383560 0.040922670 0.084799380 0.179438170 0.714448310 0.858379810 0.591337130 0.533602750 0.613882940 0.590955750 0.213992490 0.834586900 0.178330340 0.540921410 0.584775720 0.177674500 0.216079080 0.859924430 0.590797210 0.044355030 0.591357660 0.595687540 0.743134550 0.834719410 0.177460260 0.040667740 0.584784980 0.178772990 0.714750990 0.011348270 0.593354370 0.151088060 0.933611650 0.175316290 0.601322850 0.183267190 0.173970130 0.155878600 0.263988910 0.593868800 0.105893120 0.042827920 0.618705190 0.725322800 0.933464890 0.174060740 0.101050820 0.184105500 0.175916760 0.654410310 0.930455840 0.622043170 0.513961820 0.513548260 0.593781770 0.153424760 0.433868450 0.175103670 0.600916690 0.683563290 0.174296210 0.155728640 0.760896390 0.594207930 0.105426460 0.433403970 0.174124450 0.101274870 0.683939370 0.175498470 0.654494710 0.429470100 0.756076450 0.656726000 0.480387850 0.686443230 0.613438060 0.795448820 0.678688460 0.718883860 0.322706990 0.682560390 0.388993080 0.526176650 0.684224010 0.862022820 0.128641490 0.669244490 0.574865620 0.425225840 0.793850340 0.669268210 0.613318510 0.696583350 0.519340630 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) 0.84930900 0.30785581 0.06365247 0.84973349 0.38507765 0.44423567 0.09931296 0.30759548 0.19250255 0.09902193 0.38361454 0.31884892 0.85644905 0.53966104 0.43680797 0.10265143 0.53703048 0.30730618 0.85110655 0.45925527 0.06391496 0.84547205 0.22980719 0.44201458 0.09926810 0.45844730 0.19141742 0.09530210 0.22918579 0.31416829 0.31917449 0.65583732 0.52141849 0.84969396 0.30796826 0.56561087 0.85023322 0.38418023 0.93768049 0.09970862 0.30915817 0.69339229 0.10006715 0.38733518 0.81290688 0.85238884 0.53840663 0.94783920 0.10768395 0.54132724 0.82807277 0.85092398 0.46343661 0.56447806 0.84556351 0.22917755 0.94243753 0.09967866 0.46622497 0.69325669 0.09576077 0.23028872 0.81506613 0.34929506 0.30761633 0.06367401 0.34951671 0.38541287 0.44331193 0.59924835 0.30796741 0.19265753 0.60039445 0.38407160 0.31903091 0.35367985 0.53783191 0.43000773 0.60764062 0.53827700 0.30940700 0.35234110 0.45785578 0.06937486 0.34527212 0.22989531 0.44178840 0.60403218 0.45912838 0.19257229 0.59542193 0.22943966 0.31421329 0.34895835 0.30814326 0.56497456 0.34954504 0.38409116 0.93859876 0.59899202 0.30840459 0.69269041 0.59957682 0.38612971 0.81358093 0.35489865 0.53608173 0.95372542 0.60017058 0.53903896 0.82475290 0.34903204 0.46374430 0.56482218 0.34560172 0.22903678 0.94257239 0.60016827 0.46426768 0.69127366 0.59543132 0.22978502 0.81495831 0.60030384 0.65887328 0.73861209 0.34717556 0.59361224 0.51436364 0.11013293 0.59001100 0.21237553 0.33471995 0.17845520 0.54076729 0.08447395 0.17737739 0.21620880 0.36581533 0.58915498 0.04804179 0.14025524 0.60010316 0.76225840 0.33456753 0.17738356 0.04092267 0.08479938 0.17943817 0.71444831 0.85837981 0.59133713 0.53360275 0.61388294 0.59095575 0.21399249 0.83458690 0.17833034 0.54092141 0.58477572 0.17767450 0.21607908 0.85992443 0.59079721 0.04435503 0.59135766 0.59568754 0.74313455 0.83471941 0.17746026 0.04066774 0.58478498 0.17877299 0.71475099 0.01134827 0.59335437 0.15108806 0.93361165 0.17531629 0.60132285 0.18326719 0.17397013 0.15587860 0.26398891 0.59386880 0.10589312 0.04282792 0.61870519 0.72532280 0.93346489 0.17406074 0.10105082 0.18410550 0.17591676 0.65441031 0.93045584 0.62204317 0.51396182 0.51354826 0.59378177 0.15342476 0.43386845 0.17510367 0.60091669 0.68356329 0.17429621 0.15572864 0.76089639 0.59420793 0.10542646 0.43340397 0.17412445 0.10127487 0.68393937 0.17549847 0.65449471 0.42947010 0.75607645 0.65672600 0.48038785 0.68644323 0.61343806 0.79544882 0.67868846 0.71888386 0.32270699 0.68256039 0.38899308 0.52617665 0.68422401 0.86202282 0.12864149 0.66924449 0.57486562 0.42522584 0.79385034 0.66926821 0.61331851 0.69658335 0.51934063 position of ions in cartesian coordinates (Angst): 6.50833980 7.79681782 0.68981837 6.51159271 9.75255358 4.81429746 0.76104514 7.79022465 2.08620019 0.75881495 9.71549856 3.45544865 6.56305472 13.66756343 4.73380154 0.78662817 13.60094134 3.33035697 6.52211460 11.63119082 0.69266304 6.47893687 5.82014286 4.79022693 0.76070138 11.61072801 2.07444035 0.73030952 5.80440515 3.40472344 2.44586603 16.60986713 5.65074774 6.51128978 7.79966575 6.12967206 6.51542219 9.72982534 10.16188727 0.76407713 7.82980165 7.51447253 0.76682458 9.80972824 8.80968321 6.53194092 13.63579399 10.27197985 0.82519288 13.70976195 8.97403991 6.52071555 11.73708827 6.11739550 6.47963773 5.80419647 10.21344055 0.76384754 11.80770684 7.51300300 0.73382436 5.83233818 8.83308357 2.67668297 7.79075270 0.69005180 2.67838150 9.76104343 4.80428665 4.59210003 7.79964422 2.08787974 4.60088271 9.72707416 3.45742092 2.71028406 13.62123852 4.66010557 4.65641084 13.63251096 3.35312410 2.70002508 11.59574706 0.75183340 2.64585478 5.82237460 4.78777576 4.62875900 11.62797718 2.08695598 4.56277779 5.81083472 3.40521112 2.67410273 7.80409783 6.12277620 2.67859860 9.72756954 10.17183880 4.59013575 7.81071633 7.50686607 4.59461713 9.77919826 8.81698807 2.71962384 13.57691311 10.33577035 4.59916717 13.65180851 8.93806161 2.67466743 11.74488089 6.12112482 2.64838054 5.80063130 10.21490206 4.59914947 11.75813612 7.49151238 4.56284975 5.81958137 8.83191509 4.60018836 16.68675646 8.00453126 2.66044103 15.03394231 5.57429250 0.84395966 14.94273659 2.30156884 2.56499245 4.51959209 5.86043572 0.64733233 4.49229525 2.34311098 2.80327946 14.92105685 0.52064137 1.07478993 15.19833265 8.26079247 2.56382444 4.49245152 0.44348961 0.64982613 4.54448698 7.74266209 6.57785032 14.97632242 5.78279174 4.70424636 14.96666352 2.31909225 6.39552287 4.51642986 5.86210596 4.48119482 4.49981992 2.34170517 6.58968690 14.96264830 0.48068699 4.53163288 15.08650178 8.05354233 6.39653831 4.49439404 0.44072687 4.48126578 4.52764050 7.74594231 0.08696293 15.02741145 1.63738059 7.15435944 4.44009542 6.51669207 1.40439480 4.40600231 1.68929692 2.02297342 15.04044000 1.14759127 0.32819463 15.66945138 7.86051177 7.15323480 4.40829711 1.09511401 1.41081886 4.45530305 7.09201468 7.13017615 15.75398973 5.56993787 3.93537167 15.03823586 1.66270401 3.32477732 4.43471057 6.51229041 5.23821385 4.41426067 1.68767176 5.83082513 15.04902888 1.14253396 3.32121796 4.40991065 1.09754210 5.24109579 4.44470935 7.09292934 3.29107232 19.14854339 7.11711041 3.68126013 17.38499853 6.64798775 6.09560385 17.18859968 7.79073130 2.47293594 17.28666095 4.21561915 4.03214429 17.32879412 9.34196543 0.98579260 16.94941980 6.22996819 3.25854813 20.10521248 7.25303360 4.69992107 17.64180924 5.62822944 -------------------------------------------------------------------------------------------------------- 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 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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 2355 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101527E+04 (-0.1160560E+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 = 23470.61278490 -Hartree energ DENC = -37645.32296649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44965956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02306584 eigenvalues EBANDS = -534.27627291 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.52749210 eV energy without entropy = 2101.55055794 energy(sigma->0) = 2101.53518071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2241362E+04 (-0.2154230E+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 = 23470.61278490 -Hartree energ DENC = -37645.32296649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44965956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00665009 eigenvalues EBANDS = -2775.66843905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.83495811 eV energy without entropy = -139.84160819 energy(sigma->0) = -139.83717480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3227604E+03 (-0.3195908E+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 = 23470.61278490 -Hartree energ DENC = -37645.32296649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44965956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00343485 eigenvalues EBANDS = -3098.42566256 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.59539686 eV energy without entropy = -462.59883171 energy(sigma->0) = -462.59654181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1239861E+02 (-0.1234117E+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 = 23470.61278490 -Hartree energ DENC = -37645.32296649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44965956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00360062 eigenvalues EBANDS = -3110.82443634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.99400487 eV energy without entropy = -474.99760549 energy(sigma->0) = -474.99520508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4369389E+00 (-0.4364710E+00) number of electron 326.0000115 magnetization augmentation part 11.8266062 magnetization Broyden mixing: rms(total) = 0.42191E+01 rms(broyden)= 0.42149E+01 rms(prec ) = 0.43731E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -37645.32296649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.44965956 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00360831 eigenvalues EBANDS = -3111.26138291 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.43094376 eV energy without entropy = -475.43455206 energy(sigma->0) = -475.43214652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2933520E+02 (-0.1259568E+02) number of electron 326.0000107 magnetization augmentation part 9.4925770 magnetization Broyden mixing: rms(total) = 0.24885E+01 rms(broyden)= 0.24876E+01 rms(prec ) = 0.25150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.0709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38038.72225251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.34457182 PAW double counting = 19918.41379442 -19248.97790294 entropy T*S EENTRO = 0.00418466 eigenvalues EBANDS = -2707.65279806 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09574352 eV energy without entropy = -446.09992818 energy(sigma->0) = -446.09713840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1628831E+00 (-0.1589557E+01) number of electron 326.0000108 magnetization augmentation part 8.9321676 magnetization Broyden mixing: rms(total) = 0.10504E+01 rms(broyden)= 0.10502E+01 rms(prec ) = 0.10753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1966 1.1966 1.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38107.64460339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23250638 PAW double counting = 28315.40702092 -27646.04286183 entropy T*S EENTRO = 0.00346135 eigenvalues EBANDS = -2644.70880921 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.25862666 eV energy without entropy = -446.26208802 energy(sigma->0) = -446.25978045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5046289E+00 (-0.1815287E+00) number of electron 326.0000108 magnetization augmentation part 9.1528696 magnetization Broyden mixing: rms(total) = 0.44982E+00 rms(broyden)= 0.44978E+00 rms(prec ) = 0.46323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 1.0401 1.0401 2.3441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38122.68202976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.15863847 PAW double counting = 31660.24022121 -30990.64393105 entropy T*S EENTRO = 0.00327554 eigenvalues EBANDS = -2631.32483131 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75399781 eV energy without entropy = -445.75727335 energy(sigma->0) = -445.75508966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.5043830E-01 (-0.5191557E-01) number of electron 326.0000108 magnetization augmentation part 9.2119502 magnetization Broyden mixing: rms(total) = 0.85122E-01 rms(broyden)= 0.85089E-01 rms(prec ) = 0.90420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 2.5024 1.0959 1.0959 1.0593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38170.01664684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31894585 PAW double counting = 34726.54330195 -34057.15841658 entropy T*S EENTRO = 0.00330342 eigenvalues EBANDS = -2587.88870642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70355951 eV energy without entropy = -445.70686293 energy(sigma->0) = -445.70466065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8604764E-02 (-0.1283127E-01) number of electron 326.0000108 magnetization augmentation part 9.1683351 magnetization Broyden mixing: rms(total) = 0.50086E-01 rms(broyden)= 0.50042E-01 rms(prec ) = 0.53713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 2.3879 1.7752 0.9907 1.0794 1.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38181.13970697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07911471 PAW double counting = 35113.34098643 -34443.91172486 entropy T*S EENTRO = 0.00329401 eigenvalues EBANDS = -2577.57878671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71216428 eV energy without entropy = -445.71545829 energy(sigma->0) = -445.71326228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4262930E-02 (-0.2003612E-02) number of electron 326.0000108 magnetization augmentation part 9.1828011 magnetization Broyden mixing: rms(total) = 0.18150E-01 rms(broyden)= 0.18135E-01 rms(prec ) = 0.21848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 2.5363 1.9766 1.1351 0.9670 1.0524 1.0524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38180.09222973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94131661 PAW double counting = 34961.52804778 -34291.97493523 entropy T*S EENTRO = 0.00327578 eigenvalues EBANDS = -2578.61656153 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71642721 eV energy without entropy = -445.71970298 energy(sigma->0) = -445.71751913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2422011E-02 (-0.5688914E-03) number of electron 326.0000108 magnetization augmentation part 9.1856418 magnetization Broyden mixing: rms(total) = 0.11240E-01 rms(broyden)= 0.11236E-01 rms(prec ) = 0.14397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 2.7842 2.4501 0.9485 1.1168 1.1168 1.0555 1.0555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38182.94715896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11561842 PAW double counting = 34967.63838811 -34298.08670449 entropy T*S EENTRO = 0.00327436 eigenvalues EBANDS = -2575.93692577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71884922 eV energy without entropy = -445.72212357 energy(sigma->0) = -445.71994067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2427406E-02 (-0.3396595E-03) number of electron 326.0000108 magnetization augmentation part 9.1788994 magnetization Broyden mixing: rms(total) = 0.69470E-02 rms(broyden)= 0.69398E-02 rms(prec ) = 0.91716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.6847 2.2812 1.0622 1.0622 1.1131 1.1131 1.0037 1.0037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38185.02768919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22169579 PAW double counting = 34951.50244657 -34281.94648969 entropy T*S EENTRO = 0.00326923 eigenvalues EBANDS = -2573.96916843 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72127662 eV energy without entropy = -445.72454585 energy(sigma->0) = -445.72236637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.8132575E-03 (-0.5497052E-04) number of electron 326.0000108 magnetization augmentation part 9.1816745 magnetization Broyden mixing: rms(total) = 0.48608E-02 rms(broyden)= 0.48585E-02 rms(prec ) = 0.72488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 2.8001 2.2124 1.6362 1.1188 1.1188 1.0276 1.0276 0.9711 0.8035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38184.84805046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21153180 PAW double counting = 34945.21393864 -34275.65948758 entropy T*S EENTRO = 0.00326942 eigenvalues EBANDS = -2574.13795080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72208988 eV energy without entropy = -445.72535930 energy(sigma->0) = -445.72317969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2040926E-02 (-0.4872065E-04) number of electron 326.0000108 magnetization augmentation part 9.1813180 magnetization Broyden mixing: rms(total) = 0.30628E-02 rms(broyden)= 0.30604E-02 rms(prec ) = 0.48327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 3.4219 2.4289 2.2422 1.0124 1.0124 1.0733 1.0733 1.1476 0.8895 0.7686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38185.43075131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24327330 PAW double counting = 34934.52151828 -34264.97842603 entropy T*S EENTRO = 0.00326893 eigenvalues EBANDS = -2573.57767308 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72413081 eV energy without entropy = -445.72739974 energy(sigma->0) = -445.72522045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2252164E-02 (-0.3975938E-04) number of electron 326.0000108 magnetization augmentation part 9.1823493 magnetization Broyden mixing: rms(total) = 0.28340E-02 rms(broyden)= 0.28327E-02 rms(prec ) = 0.35219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 3.9758 2.6073 2.3384 1.0124 1.0124 1.0635 1.0635 1.1087 1.1087 0.9015 0.8898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38185.56819112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24744410 PAW double counting = 34922.06328257 -34252.52065822 entropy T*S EENTRO = 0.00326738 eigenvalues EBANDS = -2573.44618679 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72638297 eV energy without entropy = -445.72965035 energy(sigma->0) = -445.72747210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1090246E-02 (-0.2974861E-04) number of electron 326.0000108 magnetization augmentation part 9.1840508 magnetization Broyden mixing: rms(total) = 0.21354E-02 rms(broyden)= 0.21337E-02 rms(prec ) = 0.24823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 4.2473 2.5910 2.3525 1.1903 1.1903 1.0627 1.0627 1.0658 0.9959 0.9959 0.8712 0.8712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38185.36099849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24182994 PAW double counting = 34926.79018963 -34257.24463360 entropy T*S EENTRO = 0.00326730 eigenvalues EBANDS = -2573.65178709 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72747322 eV energy without entropy = -445.73074051 energy(sigma->0) = -445.72856232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.4206947E-03 (-0.1072971E-04) number of electron 326.0000108 magnetization augmentation part 9.1834939 magnetization Broyden mixing: rms(total) = 0.18817E-02 rms(broyden)= 0.18801E-02 rms(prec ) = 0.21102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6420 5.1859 2.7441 2.1929 2.1929 1.0205 1.0205 1.0131 1.0131 1.1360 1.0076 1.0076 0.9058 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38185.25178021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24401605 PAW double counting = 34936.38964706 -34266.84399735 entropy T*S EENTRO = 0.00326728 eigenvalues EBANDS = -2573.76370585 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72789391 eV energy without entropy = -445.73116119 energy(sigma->0) = -445.72898301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3030759E-03 (-0.4707783E-05) number of electron 326.0000108 magnetization augmentation part 9.1831936 magnetization Broyden mixing: rms(total) = 0.11615E-02 rms(broyden)= 0.11611E-02 rms(prec ) = 0.12958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6890 6.1345 2.9802 2.3552 2.3552 1.0432 1.0432 0.9822 0.9822 0.9689 0.9689 0.9309 0.9309 0.9850 0.9850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38185.07579459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24209894 PAW double counting = 34941.33261431 -34271.78742395 entropy T*S EENTRO = 0.00326759 eigenvalues EBANDS = -2573.93761839 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72819699 eV energy without entropy = -445.73146458 energy(sigma->0) = -445.72928618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1041707E-03 (-0.3628518E-05) number of electron 326.0000108 magnetization augmentation part 9.1829906 magnetization Broyden mixing: rms(total) = 0.70915E-03 rms(broyden)= 0.70836E-03 rms(prec ) = 0.79153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6734 6.4334 3.0759 2.3615 2.3615 1.0274 1.0274 1.0216 1.0216 1.0917 1.0917 0.9804 0.9804 0.9357 0.9357 0.7554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38184.93755174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23976060 PAW double counting = 34942.25670877 -34272.71128569 entropy T*S EENTRO = 0.00326775 eigenvalues EBANDS = -2574.07385994 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72830116 eV energy without entropy = -445.73156891 energy(sigma->0) = -445.72939041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.4690673E-04 (-0.8279644E-06) number of electron 326.0000108 magnetization augmentation part 9.1830254 magnetization Broyden mixing: rms(total) = 0.43699E-03 rms(broyden)= 0.43674E-03 rms(prec ) = 0.50946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6978 7.0280 3.0517 2.4011 2.4011 1.3363 1.3363 1.0173 1.0173 1.0386 1.0386 0.9441 0.9441 0.9104 0.9104 0.8946 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38184.84636733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23834280 PAW double counting = 34940.96897484 -34271.42285469 entropy T*S EENTRO = 0.00326775 eigenvalues EBANDS = -2574.16437054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72834807 eV energy without entropy = -445.73161582 energy(sigma->0) = -445.72943732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4240838E-04 (-0.3778716E-06) number of electron 326.0000108 magnetization augmentation part 9.1830230 magnetization Broyden mixing: rms(total) = 0.33850E-03 rms(broyden)= 0.33840E-03 rms(prec ) = 0.39407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7237 7.2833 3.2657 2.5495 2.1490 2.1490 1.0010 1.0010 1.0334 1.0334 1.0735 1.0735 1.0456 1.0456 0.9244 0.9244 0.8959 0.8543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38184.76801542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23836114 PAW double counting = 34939.25268557 -34269.70656499 entropy T*S EENTRO = 0.00326773 eigenvalues EBANDS = -2574.24278360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72839047 eV energy without entropy = -445.73165820 energy(sigma->0) = -445.72947972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3483070E-04 (-0.2173067E-06) number of electron 326.0000108 magnetization augmentation part 9.1829728 magnetization Broyden mixing: rms(total) = 0.21622E-03 rms(broyden)= 0.21617E-03 rms(prec ) = 0.25024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7614 7.5991 3.6618 2.7120 2.2792 2.2792 1.0312 1.0312 1.2110 1.2110 1.1764 0.9441 0.9441 1.0001 1.0001 0.9503 0.9503 0.8617 0.8617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38184.68264323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23867473 PAW double counting = 34938.52778691 -34268.98225818 entropy T*S EENTRO = 0.00326769 eigenvalues EBANDS = -2574.32791232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72842531 eV energy without entropy = -445.73169299 energy(sigma->0) = -445.72951453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1877175E-04 (-0.4131132E-06) number of electron 326.0000108 magnetization augmentation part 9.1829372 magnetization Broyden mixing: rms(total) = 0.22712E-03 rms(broyden)= 0.22689E-03 rms(prec ) = 0.24320E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6972 7.6479 3.7437 2.7570 2.2868 2.2868 1.0178 1.0178 1.1705 1.1705 0.9465 0.9465 1.0782 0.9849 0.9849 0.9753 0.9753 0.8473 0.8473 0.5614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38184.61059961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23821914 PAW double counting = 34938.26725391 -34268.72194550 entropy T*S EENTRO = 0.00326764 eigenvalues EBANDS = -2574.39929876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72844408 eV energy without entropy = -445.73171171 energy(sigma->0) = -445.72953329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3384594E-05 (-0.1005781E-06) number of electron 326.0000108 magnetization augmentation part 9.1829372 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23470.61278490 -Hartree energ DENC = -38184.59572129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23801388 PAW double counting = 34938.16846752 -34268.62289674 entropy T*S EENTRO = 0.00326763 eigenvalues EBANDS = -2574.41423756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72844746 eV energy without entropy = -445.73171509 energy(sigma->0) = -445.72953667 -------------------------------------------------------------------------------------------------------- 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 -89.2927 2 -89.3280 3 -89.2838 4 -89.3105 5 -89.6181 6 -89.5748 7 -89.2117 8 -89.6426 9 -89.1995 10 -89.6344 11 -91.4422 12 -89.2490 13 -89.3077 14 -89.2675 15 -89.3558 16 -89.5875 17 -89.5614 18 -89.3317 19 -89.6380 20 -89.3424 21 -89.6451 22 -89.2829 23 -89.3619 24 -89.2892 25 -89.3062 26 -89.8108 27 -89.5766 28 -89.1657 29 -89.6454 30 -89.1980 31 -89.6387 32 -89.2632 33 -89.3080 34 -89.2650 35 -89.3594 36 -89.5179 37 -89.8347 38 -89.3768 39 -89.6311 40 -89.3926 41 -89.6452 42 -91.3398 43 -76.9674 44 -76.4817 45 -76.4569 46 -76.4566 47 -76.4536 48 -76.3646 49 -76.4561 50 -76.4577 51 -76.4657 52 -76.4429 53 -76.4481 54 -76.4590 55 -76.4839 56 -76.8878 57 -76.4621 58 -76.4518 59 -39.6976 60 -39.7693 61 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2.00000 86 -5.9076 2.00000 87 -5.8709 2.00000 88 -5.7545 2.00000 89 -5.6809 2.00000 90 -5.6036 2.00000 91 -5.4371 2.00000 92 -5.3551 2.00000 93 -5.3175 2.00000 94 -5.2076 2.00000 95 -5.1946 2.00000 96 -5.1303 2.00000 97 -5.0832 2.00000 98 -5.0497 2.00000 99 -4.9364 2.00000 100 -4.8154 2.00000 101 -4.7653 2.00000 102 -4.7103 2.00000 103 -4.5944 2.00000 104 -4.5087 2.00000 105 -4.4879 2.00000 106 -4.4793 2.00000 107 -4.4589 2.00000 108 -4.3528 2.00000 109 -4.2981 2.00000 110 -4.2490 2.00000 111 -4.2153 2.00000 112 -4.1885 2.00000 113 -4.1505 2.00000 114 -4.1465 2.00000 115 -4.1364 2.00000 116 -4.0685 2.00000 117 -4.0416 2.00000 118 -4.0098 2.00000 119 -3.9529 2.00000 120 -3.8808 2.00000 121 -3.8544 2.00000 122 -3.7221 2.00000 123 -3.6581 2.00000 124 -3.6057 2.00000 125 -3.5832 2.00000 126 -3.3839 2.00000 127 -3.3100 2.00000 128 -3.2585 2.00000 129 -3.2426 2.00000 130 -3.2405 2.00000 131 -3.2341 2.00000 132 -3.1978 2.00000 133 -3.1187 2.00000 134 -3.0867 2.00000 135 -3.0257 2.00000 136 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-.168E+02 -.381E-03 -.781E-03 0.475E-03 0.365E+02 -.807E+03 -.522E+02 -.382E+02 0.858E+03 0.592E+02 0.159E+01 -.506E+02 -.707E+01 0.133E-03 -.657E-03 -.827E-04 -.235E+03 -.821E+03 0.310E+03 0.265E+03 0.832E+03 -.339E+03 -.296E+02 -.111E+02 0.288E+02 0.922E-04 -.112E-02 0.217E-03 ----------------------------------------------------------------------------------------------- -.617E+02 0.393E+02 0.222E+02 -.284E-12 0.136E-11 0.114E-12 0.618E+02 -.393E+02 -.222E+02 0.108E-03 -.365E-02 0.680E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50834 7.79682 0.68982 -0.001078 0.002091 -0.024204 6.51159 9.75255 4.81430 0.008384 0.007553 0.069501 0.76105 7.79022 2.08620 -0.001423 0.011240 0.022853 0.75881 9.71550 3.45545 -0.003344 0.005673 -0.070448 6.56305 13.66756 4.73380 -0.011756 -0.018918 0.015571 0.78663 13.60094 3.33036 -0.065770 -0.036399 -0.097969 6.52211 11.63119 0.69266 -0.019734 -0.025539 0.000006 6.47894 5.82014 4.79023 -0.000666 0.002238 0.014119 0.76070 11.61073 2.07444 0.013206 -0.014381 0.019166 0.73031 5.80441 3.40472 -0.003480 0.004915 -0.010989 2.44587 16.60987 5.65075 -0.058314 0.330942 -0.072875 6.51129 7.79967 6.12967 -0.003390 -0.003159 -0.036521 6.51542 9.72983 10.16189 -0.010929 -0.005460 0.065693 0.76408 7.82980 7.51447 -0.005211 -0.020879 0.031485 0.76682 9.80973 8.80968 0.018910 -0.041466 -0.046152 6.53194 13.63579 10.27198 0.073644 0.005308 0.045275 0.82519 13.70976 8.97404 -0.026845 -0.004869 -0.031401 6.52072 11.73709 6.11740 0.003379 -0.015092 -0.028622 6.47964 5.80420 10.21344 0.001729 0.019214 0.015576 0.76385 11.80771 7.51300 0.008761 -0.069410 0.016317 0.73382 5.83234 8.83308 -0.000109 0.001623 -0.007155 2.67668 7.79075 0.69005 0.002752 0.012147 -0.025256 2.67838 9.76104 4.80429 0.000425 0.043386 0.064187 4.59210 7.79964 2.08788 0.008291 0.002944 0.019461 4.60088 9.72707 3.45742 0.012024 -0.012680 -0.059822 2.71028 13.62124 4.66011 -0.033540 0.023978 0.052677 4.65641 13.63251 3.35312 0.032405 -0.019227 -0.037942 2.70003 11.59575 0.75183 0.015579 -0.004577 -0.056099 2.64585 5.82237 4.78778 0.004779 -0.005592 0.005549 4.62876 11.62798 2.08696 -0.011995 0.013977 0.079393 4.56278 5.81083 3.40521 0.010228 0.007973 -0.009186 2.67410 7.80410 6.12278 0.010526 0.009839 -0.037716 2.67860 9.72757 10.17184 0.013761 -0.004734 0.072548 4.59014 7.81072 7.50687 0.012524 0.003206 0.041486 4.59462 9.77920 8.81699 -0.011555 -0.000660 -0.072321 2.71962 13.57691 10.33577 -0.036753 0.005401 0.043120 4.59917 13.65181 8.93806 -0.003473 0.114005 -0.057558 2.67467 11.74488 6.12112 0.002314 -0.033864 -0.033727 2.64838 5.80063 10.21490 0.005522 0.009605 0.019072 4.59915 11.75814 7.49151 -0.003241 -0.024827 0.032994 4.56285 5.81958 8.83192 0.006846 0.007217 -0.013211 4.60019 16.68676 8.00453 -0.079605 0.098891 -0.029778 2.66044 15.03394 5.57429 0.018350 -0.289757 -0.066746 0.84396 14.94274 2.30157 0.032887 -0.012745 0.029906 2.56499 4.51959 5.86044 -0.005719 -0.008829 0.001281 0.64733 4.49230 2.34311 -0.003900 -0.004436 -0.000396 2.80328 14.92106 0.52064 0.017351 -0.020259 -0.020775 1.07479 15.19833 8.26079 0.136170 -0.193422 0.107623 2.56382 4.49245 0.44349 -0.004022 -0.008666 -0.001763 0.64983 4.54449 7.74266 -0.006735 -0.003643 0.001689 6.57785 14.97632 5.78279 0.064051 0.078626 -0.026570 4.70425 14.96666 2.31909 0.028045 -0.017916 0.047654 6.39552 4.51643 5.86211 -0.002720 -0.006759 -0.002480 4.48119 4.49982 2.34171 -0.004668 0.002461 0.001929 6.58969 14.96265 0.48069 0.019422 0.003551 -0.038672 4.53163 15.08650 8.05354 -0.029675 -0.157557 0.109061 6.39654 4.49439 0.44073 -0.000190 0.006909 -0.003746 4.48127 4.52764 7.74594 -0.002324 -0.000058 0.005193 0.08696 15.02741 1.63738 -0.023824 0.002836 0.022036 7.15436 4.44010 6.51669 0.005278 0.005056 0.001740 1.40439 4.40600 1.68930 0.006461 0.009590 0.000901 2.02297 15.04044 1.14759 -0.003106 -0.019388 0.015855 0.32819 15.66945 7.86051 -0.238277 0.110267 -0.096659 7.15323 4.40830 1.09511 0.004703 0.008717 -0.001223 1.41082 4.45530 7.09201 0.006253 0.013165 0.000541 7.13018 15.75399 5.56994 -0.145440 -0.062606 -0.007239 3.93537 15.03824 1.66270 -0.011874 -0.005666 0.009351 3.32478 4.43471 6.51229 0.006039 0.011765 0.004907 5.23821 4.41426 1.68767 0.003915 0.007390 0.001489 5.83083 15.04903 1.14253 -0.008796 -0.012471 0.015980 3.32122 4.40991 1.09754 0.003937 0.004706 0.000418 5.24110 4.44471 7.09293 0.005844 0.005075 0.002319 3.29107 19.14854 7.11711 0.045136 0.523073 -0.007563 3.68126 17.38500 6.64799 -0.131440 -0.001917 0.167187 6.09560 17.18860 7.79073 0.073463 -0.033794 0.203757 2.47294 17.28666 4.21562 0.030514 0.016175 0.010473 4.03214 17.32879 9.34197 -0.041827 -0.019661 -0.088120 0.98579 16.94942 6.22997 0.130926 0.114738 -0.037943 3.25855 20.10521 7.25303 -0.035571 -0.553060 -0.046728 4.69992 17.64181 5.62823 0.187582 0.126876 -0.201761 ----------------------------------------------------------------------------------- total drift: 0.046965 0.008207 0.025741 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7284474618 eV energy without entropy= -445.7317150947 energy(sigma->0) = -445.72953667 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.706 2 0.722 0.932 0.062 1.716 3 0.723 0.927 0.057 1.708 4 0.722 0.936 0.063 1.720 5 0.705 0.924 0.155 1.784 6 0.708 0.934 0.150 1.792 7 0.724 0.944 0.060 1.727 8 0.706 0.915 0.147 1.769 9 0.723 0.947 0.061 1.731 10 0.706 0.917 0.148 1.771 11 0.630 0.958 0.491 2.079 12 0.724 0.931 0.058 1.712 13 0.722 0.935 0.063 1.720 14 0.724 0.927 0.057 1.708 15 0.722 0.926 0.061 1.710 16 0.708 0.928 0.149 1.786 17 0.706 0.926 0.158 1.790 18 0.723 0.929 0.057 1.709 19 0.706 0.917 0.148 1.770 20 0.724 0.922 0.056 1.702 21 0.706 0.915 0.148 1.769 22 0.723 0.927 0.057 1.707 23 0.722 0.928 0.061 1.711 24 0.723 0.926 0.057 1.706 25 0.722 0.935 0.063 1.720 26 0.708 0.915 0.151 1.774 27 0.708 0.928 0.150 1.786 28 0.723 0.950 0.061 1.735 29 0.706 0.916 0.148 1.770 30 0.723 0.944 0.060 1.727 31 0.706 0.916 0.147 1.770 32 0.724 0.930 0.058 1.711 33 0.722 0.934 0.063 1.719 34 0.724 0.928 0.057 1.709 35 0.722 0.928 0.061 1.711 36 0.708 0.937 0.150 1.795 37 0.706 0.910 0.150 1.766 38 0.722 0.926 0.057 1.706 39 0.706 0.918 0.148 1.772 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.627 0.954 0.489 2.071 43 1.237 2.978 0.005 4.220 44 1.247 2.932 0.009 4.188 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.248 2.939 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.246 2.932 0.009 4.188 51 1.246 2.935 0.010 4.191 52 1.247 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 2.933 0.009 4.189 56 1.236 2.971 0.005 4.212 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.187 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 0.138 0.006 0.000 0.144 63 0.152 0.006 0.000 0.159 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.007 0.001 0.144 74 0.998 2.042 0.019 3.060 75 1.474 3.752 0.006 5.232 76 1.475 3.749 0.006 5.230 77 1.476 3.746 0.006 5.228 78 1.473 3.754 0.005 5.233 79 1.472 3.740 0.007 5.219 80 1.494 3.638 0.010 5.141 -------------------------------------------------- tot 61.80 110.52 5.00 177.33 total amount of memory used by VASP MPI-rank0 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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): 715.029 User time (sec): 713.381 System time (sec): 1.648 Elapsed time (sec): 715.153 Maximum memory used (kb): 1573048. Average memory used (kb): N/A Minor page faults: 168103 Major page faults: 0 Voluntary context switches: 7803