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 12:19:28 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.542 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.337 0.659 0.526- 76 1.60 78 1.63 43 1.66 74 1.69 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37 17 0.099 0.541 0.824- 48 1.63 16 2.35 36 2.37 20 2.41 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.41 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36 26 0.353 0.540 0.434- 43 1.66 6 2.36 27 2.36 38 2.39 27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.36 5 2.36 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.660 0.741- 77 1.60 75 1.61 56 1.65 74 1.71 43 0.355 0.593 0.520- 26 1.66 11 1.66 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.125 0.598 0.757- 63 0.99 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 0.595 0.743- 37 1.65 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.040 0.625 0.726- 48 0.99 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.524- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.444 0.742 0.648- 79 1.07 74 0.462 0.687 0.636- 11 1.69 42 1.71 75 0.804 0.675 0.721- 42 1.61 76 0.357 0.679 0.387- 11 1.60 77 0.553 0.681 0.877- 42 1.60 78 0.131 0.668 0.558- 11 1.63 79 0.427 0.783 0.667- 73 1.07 80 0.579 0.747 0.515- 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) 0.848418610 0.307157890 0.062895830 0.848858400 0.385144510 0.444656710 0.098315960 0.307035920 0.193000330 0.098544080 0.383179260 0.317778330 0.856448600 0.541538070 0.436461670 0.103177570 0.537312190 0.306968150 0.848106510 0.458396080 0.065765840 0.844859720 0.229327660 0.442136530 0.099163480 0.458324820 0.192669310 0.094778210 0.228602140 0.313966360 0.336639700 0.658557470 0.525643150 0.848698520 0.307705040 0.564464430 0.849151210 0.383745430 0.939092940 0.098566260 0.308223220 0.693971960 0.099548080 0.386367700 0.812361070 0.848921430 0.536896260 0.949971480 0.098569990 0.541233700 0.823733900 0.850240270 0.464016820 0.561770480 0.844924910 0.228542860 0.942689710 0.099306220 0.464507400 0.691862820 0.094958710 0.229483160 0.814878240 0.348338640 0.307140620 0.062980370 0.349129230 0.384744370 0.444068090 0.598404410 0.307198630 0.192917780 0.599307730 0.383357430 0.317733010 0.353387200 0.539594750 0.433761260 0.606149090 0.538704170 0.309015770 0.351000020 0.458316200 0.066879690 0.344859460 0.229088680 0.442021830 0.600529650 0.459198590 0.195385910 0.594888070 0.228718560 0.313914740 0.348302590 0.307444020 0.564392950 0.349633950 0.383777530 0.939496070 0.598480220 0.307903450 0.693491420 0.599328210 0.385835510 0.812171280 0.349939780 0.536684080 0.951186490 0.597915890 0.540104100 0.822864390 0.350060260 0.463215820 0.562699380 0.344873940 0.228532210 0.942793260 0.600298720 0.464216190 0.692067480 0.594852120 0.229302680 0.814872660 0.602252380 0.660222840 0.741412580 0.354848070 0.593440690 0.520302770 0.112021270 0.589506630 0.211315750 0.333876630 0.177853010 0.541135830 0.083638050 0.176967890 0.215955960 0.361875510 0.588835520 0.046331980 0.124578150 0.598498260 0.756755520 0.333740650 0.177015610 0.041123890 0.083944980 0.178704260 0.714499690 0.853147450 0.594247950 0.526209520 0.614483570 0.589809770 0.210401910 0.833763270 0.178162070 0.541452220 0.583949050 0.177104690 0.215844780 0.862170810 0.589431080 0.044165680 0.592884730 0.595276580 0.742701540 0.833893480 0.177043450 0.041063090 0.583782550 0.178451020 0.714697540 0.012343070 0.593598480 0.151188580 0.933013990 0.174793730 0.601599390 0.182675400 0.173379000 0.155869000 0.262149790 0.593580420 0.106226840 0.040130240 0.625257100 0.726312920 0.932846350 0.173492750 0.101258680 0.183377740 0.175095990 0.654594480 0.944823880 0.621225600 0.523760110 0.513617740 0.593910770 0.150983390 0.432991910 0.174454840 0.601346090 0.682905070 0.173516390 0.155674700 0.762772120 0.593630310 0.104718270 0.432795610 0.173461810 0.101213200 0.683151020 0.174993550 0.654672680 0.444069470 0.741641090 0.648096030 0.462286690 0.686841980 0.635974500 0.803845400 0.675267480 0.720958710 0.357490320 0.679141260 0.386959030 0.553466940 0.680611840 0.876716200 0.130633060 0.668128350 0.557502330 0.426849150 0.782712620 0.667047980 0.579081520 0.746752450 0.514754840 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) 0.84841861 0.30715789 0.06289583 0.84885840 0.38514451 0.44465671 0.09831596 0.30703592 0.19300033 0.09854408 0.38317926 0.31777833 0.85644860 0.54153807 0.43646167 0.10317757 0.53731219 0.30696815 0.84810651 0.45839608 0.06576584 0.84485972 0.22932766 0.44213653 0.09916348 0.45832482 0.19266931 0.09477821 0.22860214 0.31396636 0.33663970 0.65855747 0.52564315 0.84869852 0.30770504 0.56446443 0.84915121 0.38374543 0.93909294 0.09856626 0.30822322 0.69397196 0.09954808 0.38636770 0.81236107 0.84892143 0.53689626 0.94997148 0.09856999 0.54123370 0.82373390 0.85024027 0.46401682 0.56177048 0.84492491 0.22854286 0.94268971 0.09930622 0.46450740 0.69186282 0.09495871 0.22948316 0.81487824 0.34833864 0.30714062 0.06298037 0.34912923 0.38474437 0.44406809 0.59840441 0.30719863 0.19291778 0.59930773 0.38335743 0.31773301 0.35338720 0.53959475 0.43376126 0.60614909 0.53870417 0.30901577 0.35100002 0.45831620 0.06687969 0.34485946 0.22908868 0.44202183 0.60052965 0.45919859 0.19538591 0.59488807 0.22871856 0.31391474 0.34830259 0.30744402 0.56439295 0.34963395 0.38377753 0.93949607 0.59848022 0.30790345 0.69349142 0.59932821 0.38583551 0.81217128 0.34993978 0.53668408 0.95118649 0.59791589 0.54010410 0.82286439 0.35006026 0.46321582 0.56269938 0.34487394 0.22853221 0.94279326 0.60029872 0.46421619 0.69206748 0.59485212 0.22930268 0.81487266 0.60225238 0.66022284 0.74141258 0.35484807 0.59344069 0.52030277 0.11202127 0.58950663 0.21131575 0.33387663 0.17785301 0.54113583 0.08363805 0.17696789 0.21595596 0.36187551 0.58883552 0.04633198 0.12457815 0.59849826 0.75675552 0.33374065 0.17701561 0.04112389 0.08394498 0.17870426 0.71449969 0.85314745 0.59424795 0.52620952 0.61448357 0.58980977 0.21040191 0.83376327 0.17816207 0.54145222 0.58394905 0.17710469 0.21584478 0.86217081 0.58943108 0.04416568 0.59288473 0.59527658 0.74270154 0.83389348 0.17704345 0.04106309 0.58378255 0.17845102 0.71469754 0.01234307 0.59359848 0.15118858 0.93301399 0.17479373 0.60159939 0.18267540 0.17337900 0.15586900 0.26214979 0.59358042 0.10622684 0.04013024 0.62525710 0.72631292 0.93284635 0.17349275 0.10125868 0.18337774 0.17509599 0.65459448 0.94482388 0.62122560 0.52376011 0.51361774 0.59391077 0.15098339 0.43299191 0.17445484 0.60134609 0.68290507 0.17351639 0.15567470 0.76277212 0.59363031 0.10471827 0.43279561 0.17346181 0.10121320 0.68315102 0.17499355 0.65467268 0.44406947 0.74164109 0.64809603 0.46228669 0.68684198 0.63597450 0.80384540 0.67526748 0.72095871 0.35749032 0.67914126 0.38695903 0.55346694 0.68061184 0.87671620 0.13063306 0.66812835 0.55750233 0.42684915 0.78271262 0.66704798 0.57908152 0.74675245 0.51475484 position of ions in cartesian coordinates (Angst): 6.50151665 7.77914215 0.68161846 6.50488681 9.75424689 4.81886038 0.75340503 7.77605312 2.09159476 0.75515314 9.70447457 3.44384638 6.56305127 13.71510147 4.73004860 0.79066004 13.60807599 3.32669365 6.49912500 11.60943080 0.71272151 6.47424452 5.80799818 4.79154853 0.75989966 11.60762606 2.08800741 0.72629490 5.78962352 3.40253507 2.57970369 16.67875820 5.69653148 6.50366163 7.79299938 6.11724779 6.50713064 9.71881351 10.17719435 0.75532311 7.80612291 7.52075456 0.76284689 9.78522564 8.80376813 6.50536981 13.59754206 10.29508792 0.75535169 13.70739293 8.92701845 6.51547621 11.75178279 6.08805275 6.47474408 5.78812218 10.21617349 0.76099349 11.76420731 7.49789726 0.72767809 5.81193641 8.83104736 2.66935383 7.77870477 0.68253464 2.67541220 9.74411286 4.81248135 4.58563283 7.78017394 2.09070014 4.59255507 9.70898694 3.44335524 2.70804145 13.66588456 4.70078355 4.64498109 13.64332955 3.34888424 2.68974825 11.60740774 0.72479259 2.64269253 5.80194573 4.79030550 4.60191876 11.62975533 2.11744791 4.55868677 5.79257199 3.40197566 2.66907758 7.78638874 6.11647314 2.67927992 9.71962648 10.18156318 4.58621377 7.79802436 7.51554683 4.59271201 9.77174729 8.80171133 2.68162353 13.59216835 10.30825530 4.58188926 13.67878446 8.91759534 2.68254678 11.73149650 6.09811948 2.64280349 5.78785246 10.21729568 4.60014912 11.75683207 7.50011522 4.55841128 5.80736553 8.83098688 4.61512021 16.72093569 8.03488090 2.71923625 15.02959760 5.63865640 0.85843019 14.92996281 2.29008372 2.55853000 4.50434090 5.86442969 0.64092674 4.48192418 2.34037089 2.77308822 14.91296615 0.50211171 0.95465482 15.15768663 8.20115633 2.55748798 4.48313274 0.44567029 0.64327878 4.52589983 7.74321891 6.53775422 15.05004243 5.70266938 4.70884905 14.93764020 2.28018020 6.38921131 4.51216822 5.86785849 4.47485997 4.48538880 2.33916600 6.60690113 14.92804942 0.47863496 4.54333497 15.07609372 8.04884969 6.39020913 4.48383782 0.44501138 4.47358406 4.51948622 7.74536306 0.09458618 15.03359382 1.63846995 7.14977951 4.42686096 6.51968901 1.39985986 4.39103123 1.68919288 2.00888006 15.03313643 1.15120788 0.30752204 15.83538637 7.87124196 7.14849486 4.39391209 1.09736664 1.40524196 4.43451606 7.09401057 7.24027987 15.73328379 5.67612449 3.93590410 15.04150294 1.63624625 3.31806031 4.41827817 6.51694393 5.23316984 4.39451080 1.68708720 5.84519903 15.03439996 1.13485912 3.31655604 4.39312849 1.09687376 5.23505458 4.43192165 7.09485805 3.40294876 18.78295057 7.02358518 3.54254913 17.39509735 6.89222101 6.15994768 17.10195925 7.81321699 2.73948407 17.20006738 4.19357562 4.24127251 17.23731158 9.50120141 1.00105420 16.92115222 6.04179770 3.27098772 19.82313636 7.22897239 4.43755960 18.91240190 5.57853204 -------------------------------------------------------------------------------------------------------- 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 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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 2352 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2089383E+04 (-0.1160800E+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 = 22714.77110917 -Hartree energ DENC = -36899.33007547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63243162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01835874 eigenvalues EBANDS = -535.79568320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.38349374 eV energy without entropy = 2089.36513500 energy(sigma->0) = 2089.37737416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2229497E+04 (-0.2138571E+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 = 22714.77110917 -Hartree energ DENC = -36899.33007547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63243162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00628148 eigenvalues EBANDS = -2765.26814199 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.11360527 eV energy without entropy = -140.10732379 energy(sigma->0) = -140.11151144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3251146E+03 (-0.3215310E+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 = 22714.77110917 -Hartree energ DENC = -36899.33007547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63243162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02993401 eigenvalues EBANDS = -3090.35911619 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.22823199 eV energy without entropy = -465.19829798 energy(sigma->0) = -465.21825399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1261205E+02 (-0.1255622E+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 = 22714.77110917 -Hartree energ DENC = -36899.33007547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63243162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03165103 eigenvalues EBANDS = -3102.96944795 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.84028077 eV energy without entropy = -477.80862974 energy(sigma->0) = -477.82973043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4800359E+00 (-0.4797614E+00) number of electron 325.9999905 magnetization augmentation part 12.2510466 magnetization Broyden mixing: rms(total) = 0.42850E+01 rms(broyden)= 0.42818E+01 rms(prec ) = 0.44823E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -36899.33007547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63243162 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03167305 eigenvalues EBANDS = -3103.44946184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.32031668 eV energy without entropy = -478.28864364 energy(sigma->0) = -478.30975900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3049447E+02 (-0.1465322E+02) number of electron 325.9999928 magnetization augmentation part 8.4074994 magnetization Broyden mixing: rms(total) = 0.37575E+01 rms(broyden)= 0.37549E+01 rms(prec ) = 0.40394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5965 0.5965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37294.58797729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29556558 PAW double counting = 19897.27596799 -19228.52363909 entropy T*S EENTRO = -0.00777371 eigenvalues EBANDS = -2697.93097741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.82585055 eV energy without entropy = -447.81807684 energy(sigma->0) = -447.82325931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5869312E+01 (-0.2294227E+02) number of electron 325.9999918 magnetization augmentation part 9.4459168 magnetization Broyden mixing: rms(total) = 0.20659E+01 rms(broyden)= 0.20627E+01 rms(prec ) = 0.21852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7820 1.1572 0.4068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37322.96257375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12231307 PAW double counting = 23998.43592788 -23328.33595914 entropy T*S EENTRO = -0.02728370 eigenvalues EBANDS = -2676.58057048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.69516275 eV energy without entropy = -453.66787904 energy(sigma->0) = -453.68606818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6150927E+01 (-0.9007746E+00) number of electron 325.9999918 magnetization augmentation part 9.5077896 magnetization Broyden mixing: rms(total) = 0.12781E+01 rms(broyden)= 0.12778E+01 rms(prec ) = 0.13889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 0.4620 0.9608 2.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37364.89991517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43676603 PAW double counting = 29179.26932962 -28509.80818566 entropy T*S EENTRO = 0.00194202 eigenvalues EBANDS = -2632.19715601 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.54423580 eV energy without entropy = -447.54617782 energy(sigma->0) = -447.54488314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1632781E+01 (-0.2488192E+01) number of electron 325.9999920 magnetization augmentation part 8.7688457 magnetization Broyden mixing: rms(total) = 0.11595E+01 rms(broyden)= 0.11542E+01 rms(prec ) = 0.12567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 2.0382 1.0061 0.4024 0.3502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37389.11435665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.46615723 PAW double counting = 35013.65824626 -34345.27569077 entropy T*S EENTRO = -0.05860157 eigenvalues EBANDS = -2611.24019291 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91145503 eV energy without entropy = -445.85285346 energy(sigma->0) = -445.89192117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.1143883E+01 (-0.4601477E+00) number of electron 325.9999923 magnetization augmentation part 8.9106711 magnetization Broyden mixing: rms(total) = 0.91601E+00 rms(broyden)= 0.91563E+00 rms(prec ) = 0.97480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 1.9928 0.9830 0.4600 0.4445 0.4445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37391.44992853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30992090 PAW double counting = 35096.43041117 -34427.75076624 entropy T*S EENTRO = -0.01314761 eigenvalues EBANDS = -2607.94704526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76757219 eV energy without entropy = -444.75442458 energy(sigma->0) = -444.76318966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4492173E+00 (-0.1134294E+00) number of electron 325.9999901 magnetization augmentation part 8.8619259 magnetization Broyden mixing: rms(total) = 0.83456E+00 rms(broyden)= 0.82819E+00 rms(prec ) = 0.89178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7956 1.8990 0.9713 0.6324 0.6324 0.4689 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37390.83906111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.24296800 PAW double counting = 34801.65783820 -34132.80209474 entropy T*S EENTRO = -0.09952207 eigenvalues EBANDS = -2608.13146660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31835494 eV energy without entropy = -444.21883287 energy(sigma->0) = -444.28518091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3417868E+00 (-0.3252256E+00) number of electron 325.9999923 magnetization augmentation part 9.1529058 magnetization Broyden mixing: rms(total) = 0.47629E+00 rms(broyden)= 0.46882E+00 rms(prec ) = 0.50023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 1.8409 1.2157 1.2157 0.6499 0.6499 0.4789 0.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37393.15766405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99983258 PAW double counting = 34551.48515962 -33882.32157554 entropy T*S EENTRO = 0.00725251 eigenvalues EBANDS = -2605.64255663 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97656813 eV energy without entropy = -443.98382064 energy(sigma->0) = -443.97898563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.1848847E+00 (-0.4986475E+00) number of electron 325.9999923 magnetization augmentation part 9.4398478 magnetization Broyden mixing: rms(total) = 0.66476E+00 rms(broyden)= 0.66006E+00 rms(prec ) = 0.76711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8273 2.0716 0.9556 0.9556 0.8326 0.8326 0.4684 0.3556 0.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37399.41628584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.48877752 PAW double counting = 34369.47602553 -33700.07269900 entropy T*S EENTRO = 0.00724141 eigenvalues EBANDS = -2600.29749579 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16145279 eV energy without entropy = -444.16869420 energy(sigma->0) = -444.16386660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1960285E+00 (-0.4283836E+00) number of electron 325.9999919 magnetization augmentation part 8.9525786 magnetization Broyden mixing: rms(total) = 0.53682E+00 rms(broyden)= 0.53338E+00 rms(prec ) = 0.58285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 2.0056 1.0556 1.0556 0.8739 0.5236 0.5236 0.3460 0.3460 0.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37397.14726127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88308498 PAW double counting = 34737.56070235 -34068.22495552 entropy T*S EENTRO = -0.11518463 eigenvalues EBANDS = -2602.57479361 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96542432 eV energy without entropy = -443.85023969 energy(sigma->0) = -443.92702944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1372145E+00 (-0.1129734E+00) number of electron 325.9999917 magnetization augmentation part 9.2105603 magnetization Broyden mixing: rms(total) = 0.13348E+00 rms(broyden)= 0.12968E+00 rms(prec ) = 0.15362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8414 2.0687 1.5590 1.0188 0.9179 0.7110 0.7110 0.5841 0.3469 0.3469 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37398.31771114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72092838 PAW double counting = 34596.12919961 -33926.70849161 entropy T*S EENTRO = -0.08369187 eigenvalues EBANDS = -2601.22142657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.82820983 eV energy without entropy = -443.74451796 energy(sigma->0) = -443.80031254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.6501062E-01 (-0.1760594E-01) number of electron 325.9999917 magnetization augmentation part 9.3009750 magnetization Broyden mixing: rms(total) = 0.31873E+00 rms(broyden)= 0.31830E+00 rms(prec ) = 0.36132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 2.2992 1.8292 1.0541 1.0541 1.1353 0.5416 0.5416 0.5519 0.3672 0.3672 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37398.20479021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87998500 PAW double counting = 34575.45852825 -33905.91161742 entropy T*S EENTRO = -0.08030955 eigenvalues EBANDS = -2601.68799990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.89322045 eV energy without entropy = -443.81291089 energy(sigma->0) = -443.86645059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.4654365E-01 (-0.2568396E-01) number of electron 325.9999913 magnetization augmentation part 9.1674933 magnetization Broyden mixing: rms(total) = 0.19101E+00 rms(broyden)= 0.19008E+00 rms(prec ) = 0.20048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 2.5199 1.3438 1.3438 1.1413 1.1413 0.8583 0.5814 0.5814 0.5330 0.3511 0.3511 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37397.61895078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04095282 PAW double counting = 34641.39848689 -33971.85271206 entropy T*S EENTRO = -0.08919391 eigenvalues EBANDS = -2602.37824313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.84667680 eV energy without entropy = -443.75748289 energy(sigma->0) = -443.81694550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7095598E-02 (-0.4705141E-02) number of electron 325.9999915 magnetization augmentation part 9.1219387 magnetization Broyden mixing: rms(total) = 0.12503E+00 rms(broyden)= 0.12449E+00 rms(prec ) = 0.13496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9195 2.4752 1.5841 1.5841 1.0804 1.0804 0.8685 0.7827 0.5684 0.5684 0.5054 0.3531 0.3531 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37397.46181552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10650538 PAW double counting = 34714.12490026 -34044.58612824 entropy T*S EENTRO = -0.08233939 eigenvalues EBANDS = -2602.59368708 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.83958120 eV energy without entropy = -443.75724182 energy(sigma->0) = -443.81213474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5180440E-02 (-0.1035312E-02) number of electron 325.9999917 magnetization augmentation part 9.1479988 magnetization Broyden mixing: rms(total) = 0.45962E-01 rms(broyden)= 0.44677E-01 rms(prec ) = 0.50036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9779 2.6140 1.9585 1.9585 1.0581 1.0581 0.8591 0.8229 0.8229 0.5822 0.5822 0.5191 0.3524 0.3524 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37397.28067417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09058682 PAW double counting = 34699.33844640 -34029.78585066 entropy T*S EENTRO = -0.07856692 eigenvalues EBANDS = -2602.78168648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.84476164 eV energy without entropy = -443.76619472 energy(sigma->0) = -443.81857267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1158741E-01 (-0.7531054E-03) number of electron 325.9999918 magnetization augmentation part 9.1677731 magnetization Broyden mixing: rms(total) = 0.39396E-01 rms(broyden)= 0.38182E-01 rms(prec ) = 0.40789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 2.6944 2.4132 1.6026 1.0697 1.0697 0.8108 0.8108 0.9915 0.8594 0.5767 0.5767 0.5163 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37397.32062591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10034708 PAW double counting = 34683.63911852 -34014.07728890 entropy T*S EENTRO = -0.07339222 eigenvalues EBANDS = -2602.77749100 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.85634905 eV energy without entropy = -443.78295683 energy(sigma->0) = -443.83188498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2603690E-02 (-0.7373940E-04) number of electron 325.9999918 magnetization augmentation part 9.1655888 magnetization Broyden mixing: rms(total) = 0.23932E-01 rms(broyden)= 0.23928E-01 rms(prec ) = 0.25860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 2.8640 2.4966 1.7999 1.1183 1.1183 0.9880 0.9880 0.8922 0.8922 0.5767 0.5767 0.7170 0.5192 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37397.18861271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10360468 PAW double counting = 34666.09255582 -33996.53064198 entropy T*S EENTRO = -0.07558541 eigenvalues EBANDS = -2602.91325651 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.85895274 eV energy without entropy = -443.78336733 energy(sigma->0) = -443.83375760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1773669E-02 (-0.4830364E-04) number of electron 325.9999918 magnetization augmentation part 9.1685411 magnetization Broyden mixing: rms(total) = 0.20608E-01 rms(broyden)= 0.20603E-01 rms(prec ) = 0.22040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0794 3.5248 2.3577 2.0095 1.0837 1.0837 1.1754 1.0845 1.0845 0.8187 0.8187 0.7760 0.5804 0.5804 0.5177 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37397.23797738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11277064 PAW double counting = 34663.49754501 -33993.94272755 entropy T*S EENTRO = -0.07597853 eigenvalues EBANDS = -2602.86734197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86072641 eV energy without entropy = -443.78474788 energy(sigma->0) = -443.83540023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2326765E-02 (-0.6568170E-04) number of electron 325.9999918 magnetization augmentation part 9.1705804 magnetization Broyden mixing: rms(total) = 0.83036E-02 rms(broyden)= 0.81150E-02 rms(prec ) = 0.93982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1217 3.5306 2.7902 2.0832 1.5335 1.0723 1.0723 1.0678 1.0678 0.9428 0.9428 0.7778 0.7778 0.5792 0.5792 0.5182 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37397.15940890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12116468 PAW double counting = 34655.68064329 -33986.12886952 entropy T*S EENTRO = -0.07802907 eigenvalues EBANDS = -2602.95153702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86305317 eV energy without entropy = -443.78502411 energy(sigma->0) = -443.83704348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1541579E-02 (-0.3065803E-04) number of electron 325.9999918 magnetization augmentation part 9.1731328 magnetization Broyden mixing: rms(total) = 0.94436E-02 rms(broyden)= 0.94001E-02 rms(prec ) = 0.11021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1202 3.7144 2.6794 2.1997 1.6806 1.0638 1.0638 1.1310 1.1310 1.0428 0.7866 0.7866 0.7362 0.7362 0.5793 0.5793 0.5179 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37396.93673731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11525171 PAW double counting = 34652.62898591 -33983.07644880 entropy T*S EENTRO = -0.07858523 eigenvalues EBANDS = -2603.17004441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86459475 eV energy without entropy = -443.78600952 energy(sigma->0) = -443.83839968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) :-0.4566413E-03 (-0.6760229E-05) number of electron 325.9999918 magnetization augmentation part 9.1729448 magnetization Broyden mixing: rms(total) = 0.11568E-01 rms(broyden)= 0.11538E-01 rms(prec ) = 0.13110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 3.2930 3.2930 2.3633 1.5416 1.4226 1.4226 1.0700 1.0700 0.9665 0.9665 0.9208 0.9208 0.7614 0.7614 0.5793 0.5793 0.5181 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37396.83243754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11629966 PAW double counting = 34654.63802164 -33985.08572511 entropy T*S EENTRO = -0.07918132 eigenvalues EBANDS = -2603.27501209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86505139 eV energy without entropy = -443.78587007 energy(sigma->0) = -443.83865762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3672966E-03 (-0.1998927E-04) number of electron 325.9999918 magnetization augmentation part 9.1696491 magnetization Broyden mixing: rms(total) = 0.49234E-02 rms(broyden)= 0.48983E-02 rms(prec ) = 0.53739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 5.3939 2.6151 2.6151 1.6691 1.6691 1.4380 1.0701 1.0701 1.0378 1.0378 0.8467 0.8467 0.9177 0.5793 0.5793 0.7334 0.7334 0.5181 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37396.60765421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11503945 PAW double counting = 34661.39761604 -33991.84686524 entropy T*S EENTRO = -0.07852880 eigenvalues EBANDS = -2603.49800932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86541869 eV energy without entropy = -443.78688989 energy(sigma->0) = -443.83924242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.2663504E-03 (-0.1796411E-04) number of electron 325.9999918 magnetization augmentation part 9.1666280 magnetization Broyden mixing: rms(total) = 0.30949E-02 rms(broyden)= 0.30458E-02 rms(prec ) = 0.35174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 5.8781 2.5998 2.5998 1.6725 1.6725 1.2408 1.2408 1.0657 1.0657 1.0798 1.0798 0.8817 0.8817 0.5793 0.5793 0.8020 0.7580 0.7580 0.5181 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37396.47570219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11537187 PAW double counting = 34664.39535098 -33994.84575337 entropy T*S EENTRO = -0.07803490 eigenvalues EBANDS = -2603.62990080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86568504 eV energy without entropy = -443.78765014 energy(sigma->0) = -443.83967341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.3978660E-04 (-0.2946450E-05) number of electron 325.9999918 magnetization augmentation part 9.1675118 magnetization Broyden mixing: rms(total) = 0.13787E-02 rms(broyden)= 0.13751E-02 rms(prec ) = 0.15114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 6.4448 2.9017 2.3416 1.6278 1.6278 1.4734 1.4734 1.0828 1.0828 1.0980 1.0980 0.9992 0.8879 0.8879 0.5793 0.5793 0.8382 0.7553 0.7553 0.5181 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37396.48431235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11492804 PAW double counting = 34662.10219455 -33992.55166740 entropy T*S EENTRO = -0.07825556 eigenvalues EBANDS = -2603.62159549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86572483 eV energy without entropy = -443.78746927 energy(sigma->0) = -443.83963964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.6197977E-04 (-0.3557616E-05) number of electron 325.9999918 magnetization augmentation part 9.1687998 magnetization Broyden mixing: rms(total) = 0.13116E-02 rms(broyden)= 0.12940E-02 rms(prec ) = 0.14825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 6.7578 2.9028 2.2147 1.9556 1.9556 1.4129 1.4129 1.0542 1.0542 1.0716 1.0716 1.0051 1.0051 0.8733 0.8733 0.7874 0.7546 0.7546 0.5793 0.5793 0.5181 0.3525 0.3525 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37396.45060046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11311913 PAW double counting = 34660.89868548 -33991.34695574 entropy T*S EENTRO = -0.07827045 eigenvalues EBANDS = -2603.65474815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86578681 eV energy without entropy = -443.78751636 energy(sigma->0) = -443.83969666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1647271E-04 (-0.4114346E-06) number of electron 325.9999918 magnetization augmentation part 9.1685649 magnetization Broyden mixing: rms(total) = 0.77379E-03 rms(broyden)= 0.77353E-03 rms(prec ) = 0.88900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 7.1373 2.7161 2.7161 2.1078 2.1078 1.5001 1.5001 1.1360 1.1360 1.0844 1.0844 0.9982 0.9982 0.9780 0.8699 0.8699 0.1494 0.5793 0.5793 0.3525 0.3525 0.5181 0.7448 0.7448 0.7850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37396.44234998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11346220 PAW double counting = 34661.30556602 -33991.75457989 entropy T*S EENTRO = -0.07823678 eigenvalues EBANDS = -2603.66264823 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86580328 eV energy without entropy = -443.78756650 energy(sigma->0) = -443.83972435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2954496E-04 (-0.6321714E-06) number of electron 325.9999918 magnetization augmentation part 9.1683873 magnetization Broyden mixing: rms(total) = 0.53302E-03 rms(broyden)= 0.53210E-03 rms(prec ) = 0.58510E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 7.2853 3.1535 2.5159 2.0242 2.0242 1.6289 1.6289 1.0399 1.0399 1.0657 1.0657 1.0187 1.0187 0.1494 0.3525 0.3525 0.5793 0.5793 0.8685 0.8685 0.5181 0.9555 0.7541 0.7541 0.8641 0.8641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37396.42004561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11359312 PAW double counting = 34662.06550093 -33992.51476923 entropy T*S EENTRO = -0.07819965 eigenvalues EBANDS = -2603.68489577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86583283 eV energy without entropy = -443.78763317 energy(sigma->0) = -443.83976628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8437761E-05 (-0.1862190E-06) number of electron 325.9999918 magnetization augmentation part 9.1683873 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.77110917 -Hartree energ DENC = -37396.40741465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11345225 PAW double counting = 34662.32756063 -33992.77668943 entropy T*S EENTRO = -0.07817029 eigenvalues EBANDS = -2603.69756316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86584126 eV energy without entropy = -443.78767097 energy(sigma->0) = -443.83978450 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.844E+00 0.465E+01 -.172E-04 -.167E-03 0.750E-04 0.117E+02 -.732E+02 -.124E+02 -.115E+02 0.713E+02 0.120E+02 -.504E+00 0.332E+01 0.856E+00 0.484E-03 -.976E-03 -.560E-03 0.232E+02 -.471E+03 -.379E+02 -.261E+02 0.482E+03 0.408E+02 0.316E+01 -.118E+02 -.312E+01 0.149E-02 0.187E-02 -.187E-02 -.210E+03 -.753E+03 -.722E+02 0.252E+03 0.767E+03 0.652E+02 -.424E+02 -.142E+02 0.700E+01 -.295E-02 0.396E-02 -.351E-02 0.253E+01 -.751E+03 0.348E+03 0.322E+01 0.769E+03 -.392E+03 -.579E+01 -.181E+02 0.448E+02 0.226E-02 0.337E-02 0.497E-02 0.482E+02 -.780E+03 -.334E+03 -.600E+02 0.797E+03 0.377E+03 0.118E+02 -.170E+02 -.433E+02 -.135E-02 0.303E-02 -.518E-02 0.192E+03 -.738E+03 0.351E+02 -.230E+03 0.750E+03 -.256E+02 0.383E+02 -.114E+02 -.959E+01 0.351E-02 0.357E-02 0.158E-02 0.920E+02 -.874E+03 -.133E+03 -.955E+02 0.909E+03 0.138E+03 0.310E+01 -.354E+02 -.488E+01 0.197E-02 -.407E-02 -.208E-02 -.175E+03 -.810E+03 0.241E+03 0.178E+03 0.815E+03 -.245E+03 -.261E+01 -.575E+01 0.298E+01 -.181E-02 -.301E-02 0.412E-02 ----------------------------------------------------------------------------------------------- -.790E+02 0.431E+02 0.214E+02 -.199E-12 0.250E-11 -.369E-12 0.790E+02 -.432E+02 -.214E+02 0.247E-02 0.352E-01 -.382E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50152 7.77914 0.68162 -0.002669 0.002150 0.005087 6.50489 9.75425 4.81886 -0.009681 0.001500 -0.015338 0.75341 7.77605 2.09159 -0.000531 -0.001320 -0.006837 0.75515 9.70447 3.44385 -0.002144 -0.004482 0.012765 6.56305 13.71510 4.73005 -0.047339 -0.046481 0.010467 0.79066 13.60808 3.32669 0.019782 0.028056 0.025165 6.49912 11.60943 0.71272 0.026631 -0.020439 -0.010264 6.47424 5.80800 4.79155 0.003695 0.001128 0.001777 0.75990 11.60763 2.08801 0.006984 0.002204 -0.001129 0.72629 5.78962 3.40254 0.002591 -0.001482 -0.001091 2.57970 16.67876 5.69653 0.027121 -0.015203 -0.128009 6.50366 7.79300 6.11725 0.003088 -0.005133 0.008643 6.50713 9.71881 10.17719 -0.000107 -0.012974 -0.013715 0.75532 7.80612 7.52075 0.003531 -0.013419 -0.009730 0.76285 9.78523 8.80377 -0.001685 -0.019958 0.029099 6.50537 13.59754 10.29509 0.053800 0.067484 -0.057866 0.75535 13.70739 8.92702 0.045896 -0.160584 0.017829 6.51548 11.75178 6.08805 -0.005304 0.007829 -0.009143 6.47474 5.78812 10.21617 0.003571 0.000903 0.000079 0.76099 11.76421 7.49790 -0.005896 0.162278 0.103056 0.72768 5.81194 8.83105 0.003690 -0.007731 -0.000596 2.66935 7.77870 0.68253 0.002180 -0.001133 0.001404 2.67541 9.74411 4.81248 0.002717 0.027405 -0.008733 4.58563 7.78017 2.09070 0.001054 -0.001154 -0.003286 4.59256 9.70899 3.44336 0.000655 -0.031401 0.019020 2.70804 13.66588 4.70078 0.057707 0.271658 0.163428 4.64498 13.64333 3.34888 -0.021086 0.023863 0.003338 2.68975 11.60741 0.72479 -0.013558 -0.000812 -0.017534 2.64269 5.80195 4.79031 0.003511 0.000902 0.001862 4.60192 11.62976 2.11745 0.003528 -0.039971 -0.038069 4.55869 5.79257 3.40198 0.003157 0.002454 -0.002303 2.66908 7.78639 6.11647 0.003549 -0.000094 0.003849 2.67928 9.71963 10.18156 -0.003163 -0.002284 -0.003916 4.58621 7.79802 7.51555 0.001239 -0.002677 -0.005878 4.59271 9.77175 8.80171 -0.000147 0.008228 0.013694 2.68162 13.59217 10.30826 -0.108866 0.009881 -0.013578 4.58189 13.67878 8.91760 -0.059126 0.050411 -0.063230 2.68255 11.73150 6.09812 -0.022275 0.086275 -0.016610 2.64280 5.78785 10.21730 0.003312 -0.000396 0.000805 4.60015 11.75683 7.50012 -0.001290 0.020997 0.029853 4.55841 5.80737 8.83099 0.003936 -0.002847 -0.002164 4.61512 16.72094 8.03488 -0.227648 0.215461 -0.283321 2.71924 15.02960 5.63866 -0.008081 0.073793 -0.109348 0.85843 14.92996 2.29008 0.003930 0.000850 0.015232 2.55853 4.50434 5.86443 0.000754 -0.001814 0.001179 0.64093 4.48192 2.34037 -0.000559 -0.003967 -0.001627 2.77309 14.91297 0.50211 0.051727 -0.012774 -0.004665 0.95465 15.15769 8.20116 -0.296574 0.731807 -0.386562 2.55749 4.48313 0.44567 -0.000549 -0.004062 -0.000487 0.64328 4.52590 7.74322 -0.000547 -0.007602 -0.002844 6.53775 15.05004 5.70267 -0.018886 -0.058855 0.013773 4.70885 14.93764 2.28018 0.012306 -0.020223 0.040785 6.38921 4.51217 5.86786 -0.000133 -0.002446 0.000537 4.47486 4.48539 2.33917 -0.000502 -0.002574 0.000340 6.60690 14.92805 0.47863 -0.010080 -0.009252 0.005100 4.54333 15.07609 8.04885 0.059566 0.045969 0.070323 6.39021 4.48384 0.44501 -0.000341 -0.001838 -0.000678 4.47358 4.51949 7.74536 0.000559 -0.005552 -0.001656 0.09459 15.03359 1.63847 -0.019989 -0.000707 -0.010983 7.14978 4.42686 6.51969 0.002612 -0.001961 -0.001541 1.39986 4.39103 1.68919 0.001658 -0.002586 -0.000868 2.00888 15.03314 1.15121 -0.007996 0.007535 0.003901 0.30752 15.83539 7.87124 0.327150 -0.692100 0.422529 7.14849 4.39391 1.09737 0.002052 -0.003451 -0.001942 1.40524 4.43452 7.09401 0.001915 -0.005023 -0.001547 7.24028 15.73328 5.67612 -0.014899 0.080937 -0.089783 3.93590 15.04150 1.63625 -0.020107 0.004112 0.025691 3.31806 4.41828 6.51694 0.004324 -0.001505 -0.001216 5.23317 4.39451 1.68709 0.001785 -0.001249 0.000936 5.84520 15.03440 1.13486 -0.032869 0.049896 0.032904 3.31656 4.39313 1.09687 0.001201 -0.002013 -0.000426 5.23505 4.43192 7.09486 0.002579 -0.005396 -0.000820 3.40295 18.78295 7.02359 -0.360780 1.399642 0.474811 3.54255 17.39510 6.89222 0.227367 -0.719466 -0.227353 6.15995 17.10196 7.81322 -0.086225 -0.050083 0.026537 2.73948 17.20007 4.19358 -0.043604 -0.134141 0.302908 4.24127 17.23731 9.50120 0.099088 -0.077542 -0.084167 1.00105 16.92115 6.04180 0.186603 0.001749 -0.176786 3.27099 19.82314 7.22897 -0.361893 -0.441409 0.472913 4.43756 18.91240 5.57853 0.543029 -0.725794 -0.543978 ----------------------------------------------------------------------------------- total drift: 0.016488 0.005197 0.036780 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.8658412630 eV energy without entropy= -443.7876709715 energy(sigma->0) = -443.83978450 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.725 0.925 0.057 1.706 2 0.724 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.923 0.165 1.793 6 0.710 0.927 0.153 1.790 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.624 0.929 0.459 2.011 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.712 0.926 0.153 1.790 17 0.705 0.918 0.173 1.796 18 0.726 0.919 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.915 0.055 1.696 21 0.706 0.915 0.149 1.771 22 0.725 0.925 0.057 1.706 23 0.723 0.926 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.704 0.912 0.165 1.781 27 0.711 0.921 0.152 1.784 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.939 0.059 1.724 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.711 0.924 0.153 1.789 37 0.704 0.915 0.168 1.787 38 0.725 0.919 0.056 1.700 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.698 41 0.706 0.915 0.149 1.771 42 0.624 0.941 0.474 2.039 43 1.237 2.961 0.005 4.203 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.239 2.950 0.009 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.944 0.010 4.198 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.192 56 1.237 2.966 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.140 0.005 0.000 0.146 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.152 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 0.115 0.006 0.000 0.121 74 0.997 2.107 0.007 3.111 75 1.473 3.751 0.005 5.229 76 1.475 3.744 0.006 5.225 77 1.475 3.747 0.006 5.227 78 1.472 3.752 0.005 5.228 79 1.478 3.695 0.005 5.178 80 1.497 3.575 0.001 5.073 -------------------------------------------------- tot 61.80 110.30 4.99 177.08 total amount of memory used by VASP MPI-rank0 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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): 828.185 User time (sec): 826.330 System time (sec): 1.856 Elapsed time (sec): 828.217 Maximum memory used (kb): 1599772. Average memory used (kb): N/A Minor page faults: 178550 Major page faults: 0 Voluntary context switches: 8866