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 23:37:46 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 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36 5 0.861 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.39 6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.39 7 0.852 0.459 0.065- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.355 0.662 0.517- 76 1.62 43 1.70 80 1.72 74 1.74 78 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.851 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.103 0.543 0.824- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 5 2.37 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.350 0.386 0.445- 4 2.35 32 2.35 25 2.35 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.358 0.543 0.436- 43 1.61 27 2.38 6 2.39 38 2.39 27 0.611 0.539 0.307- 52 1.67 30 2.37 26 2.38 5 2.39 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.309 0.564- 23 2.35 14 2.37 34 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 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.536 0.954- 47 1.67 28 2.34 37 2.37 17 2.38 37 0.599 0.541 0.822- 56 1.63 36 2.37 40 2.39 16 2.39 38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.587 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.363 0.595 0.518- 26 1.61 11 1.70 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.179 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.048- 62 1.01 36 1.67 48 0.129 0.603 0.776- 63 0.99 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.871 0.591 0.536- 66 0.99 5 1.64 52 0.617 0.591 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.02 16 1.67 56 0.593 0.596 0.747- 37 1.63 42 1.66 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 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.091 0.623 0.703- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.624 0.520- 51 0.99 67 0.514 0.595 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 0.595 0.106- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.429 0.754 0.662- 79 1.00 74 0.435 0.688 0.654- 42 1.69 11 1.74 75 0.781 0.681 0.716- 42 1.60 76 0.275 0.682 0.385- 11 1.62 77 0.552 0.678 0.889- 42 1.60 78 0.140 0.662 0.573- 11 1.76 79 0.436 0.794 0.660- 73 1.00 80 0.562 0.674 0.464- 11 1.72 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) 0.849484920 0.307667530 0.062991950 0.849726790 0.385225430 0.444692080 0.099573900 0.307459950 0.193078230 0.099943810 0.383517310 0.318724040 0.860556210 0.541664440 0.439047250 0.106333050 0.538443680 0.306125330 0.851882700 0.458640560 0.065443230 0.845569600 0.229685670 0.442253620 0.100943990 0.458790600 0.194519440 0.095497790 0.228952230 0.313872240 0.354576830 0.662293070 0.516503560 0.849690100 0.307958390 0.565026340 0.850597970 0.384144930 0.938330790 0.099975320 0.309244200 0.693997230 0.100405820 0.387818000 0.811725870 0.850541790 0.537606220 0.951009010 0.102730940 0.543088870 0.823764110 0.850831120 0.464100840 0.561855260 0.845684830 0.228969210 0.942664930 0.100424220 0.466859470 0.692223520 0.095920560 0.230212870 0.814725110 0.349210190 0.307480630 0.062851520 0.349618350 0.386206440 0.444884550 0.599064210 0.307827870 0.193117430 0.599615250 0.383943550 0.318750850 0.358078000 0.542596830 0.435538070 0.610733210 0.539290150 0.307388800 0.352093570 0.458124090 0.068004670 0.345442130 0.229980550 0.442098570 0.603711890 0.459297910 0.194601060 0.595489540 0.229233550 0.313900770 0.349202090 0.308549120 0.564132860 0.349772590 0.384085440 0.939185630 0.598932770 0.308442530 0.693524830 0.599765780 0.386552160 0.812388100 0.351734850 0.536499020 0.953982430 0.598557760 0.540946590 0.821870440 0.350197890 0.465232160 0.561817330 0.345754160 0.228880420 0.942763960 0.600063980 0.464913780 0.691897570 0.595532370 0.229652440 0.814565540 0.587173950 0.661971810 0.748018410 0.362682730 0.595249250 0.518086360 0.111542850 0.589731820 0.209013630 0.334617660 0.178603790 0.540814230 0.084404510 0.177260240 0.216012080 0.364317300 0.588734850 0.047854880 0.129086490 0.603025630 0.775848610 0.334438710 0.177373160 0.041085660 0.084641010 0.179499710 0.714148010 0.870806490 0.591239220 0.535761790 0.616651370 0.590743080 0.210635740 0.834407150 0.178277660 0.540931840 0.584638420 0.177591980 0.215844610 0.860769120 0.589857140 0.045132810 0.593078200 0.596443990 0.746561910 0.834588750 0.177380730 0.040834360 0.584673740 0.178748670 0.714506050 0.010850560 0.593597080 0.149230470 0.933578000 0.175043810 0.601179410 0.183343170 0.173671870 0.155796740 0.263081110 0.594317900 0.106367060 0.090973380 0.623409750 0.702783610 0.933551080 0.173772470 0.101016050 0.184138540 0.175733070 0.654312770 0.939851500 0.623509890 0.519912710 0.514042090 0.595043790 0.152646800 0.433905260 0.174850860 0.600738860 0.683632120 0.174015030 0.155661480 0.760812510 0.594771570 0.105602390 0.433492200 0.173872610 0.101235690 0.683996140 0.175240550 0.654419960 0.429457380 0.754200740 0.662074180 0.434513140 0.688095170 0.653922400 0.780887080 0.680715400 0.715763210 0.275250150 0.681856720 0.385294710 0.552404470 0.677854950 0.888646960 0.139950960 0.661600570 0.573086700 0.435918230 0.793717550 0.659616900 0.562432380 0.673731530 0.464013120 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) 0.84948492 0.30766753 0.06299195 0.84972679 0.38522543 0.44469208 0.09957390 0.30745995 0.19307823 0.09994381 0.38351731 0.31872404 0.86055621 0.54166444 0.43904725 0.10633305 0.53844368 0.30612533 0.85188270 0.45864056 0.06544323 0.84556960 0.22968567 0.44225362 0.10094399 0.45879060 0.19451944 0.09549779 0.22895223 0.31387224 0.35457683 0.66229307 0.51650356 0.84969010 0.30795839 0.56502634 0.85059797 0.38414493 0.93833079 0.09997532 0.30924420 0.69399723 0.10040582 0.38781800 0.81172587 0.85054179 0.53760622 0.95100901 0.10273094 0.54308887 0.82376411 0.85083112 0.46410084 0.56185526 0.84568483 0.22896921 0.94266493 0.10042422 0.46685947 0.69222352 0.09592056 0.23021287 0.81472511 0.34921019 0.30748063 0.06285152 0.34961835 0.38620644 0.44488455 0.59906421 0.30782787 0.19311743 0.59961525 0.38394355 0.31875085 0.35807800 0.54259683 0.43553807 0.61073321 0.53929015 0.30738880 0.35209357 0.45812409 0.06800467 0.34544213 0.22998055 0.44209857 0.60371189 0.45929791 0.19460106 0.59548954 0.22923355 0.31390077 0.34920209 0.30854912 0.56413286 0.34977259 0.38408544 0.93918563 0.59893277 0.30844253 0.69352483 0.59976578 0.38655216 0.81238810 0.35173485 0.53649902 0.95398243 0.59855776 0.54094659 0.82187044 0.35019789 0.46523216 0.56181733 0.34575416 0.22888042 0.94276396 0.60006398 0.46491378 0.69189757 0.59553237 0.22965244 0.81456554 0.58717395 0.66197181 0.74801841 0.36268273 0.59524925 0.51808636 0.11154285 0.58973182 0.20901363 0.33461766 0.17860379 0.54081423 0.08440451 0.17726024 0.21601208 0.36431730 0.58873485 0.04785488 0.12908649 0.60302563 0.77584861 0.33443871 0.17737316 0.04108566 0.08464101 0.17949971 0.71414801 0.87080649 0.59123922 0.53576179 0.61665137 0.59074308 0.21063574 0.83440715 0.17827766 0.54093184 0.58463842 0.17759198 0.21584461 0.86076912 0.58985714 0.04513281 0.59307820 0.59644399 0.74656191 0.83458875 0.17738073 0.04083436 0.58467374 0.17874867 0.71450605 0.01085056 0.59359708 0.14923047 0.93357800 0.17504381 0.60117941 0.18334317 0.17367187 0.15579674 0.26308111 0.59431790 0.10636706 0.09097338 0.62340975 0.70278361 0.93355108 0.17377247 0.10101605 0.18413854 0.17573307 0.65431277 0.93985150 0.62350989 0.51991271 0.51404209 0.59504379 0.15264680 0.43390526 0.17485086 0.60073886 0.68363212 0.17401503 0.15566148 0.76081251 0.59477157 0.10560239 0.43349220 0.17387261 0.10123569 0.68399614 0.17524055 0.65441996 0.42945738 0.75420074 0.66207418 0.43451314 0.68809517 0.65392240 0.78088708 0.68071540 0.71576321 0.27525015 0.68185672 0.38529471 0.55240447 0.67785495 0.88864696 0.13995096 0.66160057 0.57308670 0.43591823 0.79371755 0.65961690 0.56243238 0.67373153 0.46401312 position of ions in cartesian coordinates (Angst): 6.50968789 7.79204940 0.68266014 6.51154136 9.75629629 4.81924369 0.76304475 7.78679219 2.09243898 0.76587941 9.71303610 3.45409529 6.59452829 13.71830194 4.75806920 0.81484080 13.63673233 3.31755979 6.52806232 11.61562255 0.70922530 6.47968440 5.81706522 4.79281747 0.77354389 11.61942249 2.10805775 0.73180911 5.79848997 3.40151507 2.71715771 16.77336675 5.59748337 6.51126021 7.79941578 6.12333735 6.51821730 9.72893133 10.16893474 0.76612087 7.83198046 7.52102842 0.76941984 9.82195623 8.79688430 6.51778679 13.61552265 10.30633190 0.78723747 13.75437734 8.92734584 6.52000396 11.75391069 6.08897153 6.48056742 5.79892001 10.21590494 0.76956084 11.82377631 7.50180626 0.73504884 5.83041719 8.82938785 2.67603261 7.78731593 0.68113826 2.67916038 9.78114154 4.82132954 4.59068895 7.79611020 2.09286380 4.59491162 9.72383114 3.45438584 2.74398752 13.74191584 4.72003930 4.68010966 13.65817020 3.33125235 2.69812824 11.60254233 0.73698429 2.64715759 5.82453341 4.79113715 4.62630458 11.63227073 2.10894228 4.56329589 5.80561473 3.40182426 2.67597054 7.81437672 6.11365448 2.68034233 9.72742467 10.17819886 4.58968171 7.81167720 7.51590890 4.59606515 9.78989731 8.80406106 2.69537933 13.58748148 10.33855563 4.58680797 13.70012153 8.90682364 2.68360145 11.78256273 6.08856048 2.64954870 5.79667129 10.21697815 4.59835029 11.77449938 7.49827386 4.56362410 5.81622363 8.82765854 4.49957270 16.76523045 8.10646999 2.77927403 15.07540156 5.61463659 0.85476401 14.93566602 2.26513505 2.56420859 4.52335531 5.86094442 0.64680020 4.48932829 2.34097907 2.79179990 14.91041656 0.51861578 0.98920268 15.27234771 8.40807311 2.56283728 4.49218812 0.44525598 0.64861252 4.54604556 7.73940766 6.67307721 14.97384273 5.80618982 4.72546111 14.96127739 2.28271428 6.39414543 4.51509567 5.86221899 4.48014268 4.49773000 2.33916416 6.59615984 14.93883990 0.48911600 4.54481755 15.10565978 8.09068552 6.39553705 4.49237984 0.44253258 4.48041334 4.52702457 7.74328784 0.08314893 15.03355837 1.61724940 7.15410157 4.43319454 6.51513757 1.40497705 4.39844851 1.68840978 2.01601685 15.05181400 1.15272748 0.69713811 15.78860001 7.61624871 7.15389528 4.40099633 1.09473720 1.41107205 4.45065088 7.09095761 7.20217603 15.79113618 5.63442922 3.93915594 15.07019803 1.65427306 3.32505940 4.42830785 6.51036322 5.23874130 4.40713945 1.68694393 5.83018235 15.06330374 1.14444056 3.32189408 4.40353250 1.09711749 5.24153082 4.43817722 7.09211926 3.29097485 19.10103878 7.17507003 3.32971764 17.42683589 7.08672707 5.98401578 17.23993436 7.75691201 2.10926942 17.26883966 4.17553895 4.23313069 17.16749003 9.63049815 1.07245820 16.75582836 6.21068957 3.34048499 20.10184941 7.14843985 4.30997557 17.06305948 5.02863082 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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 2354 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) : 0.2101818E+04 (-0.1160212E+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 = 23797.46518584 -Hartree energ DENC = -37974.00952529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03638246 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01896752 eigenvalues EBANDS = -531.78000293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.81836050 eV energy without entropy = 2101.79939298 energy(sigma->0) = 2101.81203799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2243909E+04 (-0.2153692E+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 = 23797.46518584 -Hartree energ DENC = -37974.00952529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03638246 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02038202 eigenvalues EBANDS = -2775.69068786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.09090994 eV energy without entropy = -142.11129196 energy(sigma->0) = -142.09770395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3241445E+03 (-0.3208456E+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 = 23797.46518584 -Hartree energ DENC = -37974.00952529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03638246 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02195691 eigenvalues EBANDS = -3099.79289829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.23545929 eV energy without entropy = -466.21350239 energy(sigma->0) = -466.22814033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1282280E+02 (-0.1277124E+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 = 23797.46518584 -Hartree energ DENC = -37974.00952529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03638246 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02475041 eigenvalues EBANDS = -3112.61290785 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.05826236 eV energy without entropy = -479.03351195 energy(sigma->0) = -479.05001222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4530946E+00 (-0.4528641E+00) number of electron 326.0000227 magnetization augmentation part 12.2074287 magnetization Broyden mixing: rms(total) = 0.42734E+01 rms(broyden)= 0.42701E+01 rms(prec ) = 0.44587E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -37974.00952529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03638246 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02484491 eigenvalues EBANDS = -3113.06590790 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.51135691 eV energy without entropy = -479.48651200 energy(sigma->0) = -479.50307527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3212935E+02 (-0.1435968E+02) number of electron 326.0000198 magnetization augmentation part 9.4285909 magnetization Broyden mixing: rms(total) = 0.27072E+01 rms(broyden)= 0.27054E+01 rms(prec ) = 0.27670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38380.15973834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32254542 PAW double counting = 19899.21963128 -19230.25127572 entropy T*S EENTRO = 0.00884203 eigenvalues EBANDS = -2694.86907181 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.38200710 eV energy without entropy = -447.39084912 energy(sigma->0) = -447.38495444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1242381E+01 (-0.6599443E+01) number of electron 326.0000206 magnetization augmentation part 9.1134717 magnetization Broyden mixing: rms(total) = 0.13677E+01 rms(broyden)= 0.13659E+01 rms(prec ) = 0.14366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 1.2019 0.7901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38433.40274615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30717094 PAW double counting = 26854.84290561 -26185.87974938 entropy T*S EENTRO = -0.01671638 eigenvalues EBANDS = -2646.82231289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.62438822 eV energy without entropy = -448.60767184 energy(sigma->0) = -448.61881609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) : 0.2043612E+01 (-0.8484254E+00) number of electron 326.0000197 magnetization augmentation part 9.0143804 magnetization Broyden mixing: rms(total) = 0.10048E+01 rms(broyden)= 0.10023E+01 rms(prec ) = 0.10852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 1.2817 1.2817 0.4943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38441.26472931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.91340052 PAW double counting = 30819.62990174 -30150.28313286 entropy T*S EENTRO = 0.02100433 eigenvalues EBANDS = -2639.94428094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.58077648 eV energy without entropy = -446.60178081 energy(sigma->0) = -446.58777793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1627960E+00 (-0.1991625E+01) number of electron 326.0000211 magnetization augmentation part 9.4161799 magnetization Broyden mixing: rms(total) = 0.55526E+00 rms(broyden)= 0.55104E+00 rms(prec ) = 0.64165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1384 2.2141 0.9630 0.9630 0.4138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38457.92085238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.22242193 PAW double counting = 32879.75985877 -32210.23531508 entropy T*S EENTRO = -0.01401638 eigenvalues EBANDS = -2624.90272943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.74357252 eV energy without entropy = -446.72955613 energy(sigma->0) = -446.73890039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) : 0.9156706E+00 (-0.8889092E-01) number of electron 326.0000198 magnetization augmentation part 9.1744371 magnetization Broyden mixing: rms(total) = 0.35460E+00 rms(broyden)= 0.35153E+00 rms(prec ) = 0.39196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 2.2715 1.0469 1.0469 0.8014 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38488.28447894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27228721 PAW double counting = 34961.34432786 -34292.05384618 entropy T*S EENTRO = -0.03759366 eigenvalues EBANDS = -2596.41565821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82790187 eV energy without entropy = -445.79030822 energy(sigma->0) = -445.81537065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5594518E-01 (-0.2098090E+00) number of electron 326.0000210 magnetization augmentation part 9.3206093 magnetization Broyden mixing: rms(total) = 0.38760E+00 rms(broyden)= 0.38475E+00 rms(prec ) = 0.45124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0713 2.2783 1.4088 0.9555 0.9555 0.4990 0.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38492.64658066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65722756 PAW double counting = 35031.37919413 -34362.02025153 entropy T*S EENTRO = -0.01887169 eigenvalues EBANDS = -2592.58162491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88384706 eV energy without entropy = -445.86497537 energy(sigma->0) = -445.87755649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.6467174E-01 (-0.1667304E+00) number of electron 326.0000198 magnetization augmentation part 9.1340880 magnetization Broyden mixing: rms(total) = 0.28637E+00 rms(broyden)= 0.28314E+00 rms(prec ) = 0.32041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1269 2.1542 2.1542 0.9149 0.9149 0.9477 0.4915 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38491.10766353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82719541 PAW double counting = 35008.09676971 -34338.71643541 entropy T*S EENTRO = -0.04679032 eigenvalues EBANDS = -2594.21931122 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81917532 eV energy without entropy = -445.77238500 energy(sigma->0) = -445.80357854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2815184E-01 (-0.1237392E+00) number of electron 326.0000209 magnetization augmentation part 9.3085641 magnetization Broyden mixing: rms(total) = 0.33303E+00 rms(broyden)= 0.33086E+00 rms(prec ) = 0.38494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1293 2.4114 2.4114 0.9247 0.9247 0.8157 0.8157 0.4405 0.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38490.24724160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69113099 PAW double counting = 34757.30328527 -34087.80634109 entropy T*S EENTRO = -0.04234637 eigenvalues EBANDS = -2595.09287440 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84732716 eV energy without entropy = -445.80498079 energy(sigma->0) = -445.83321170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.7032443E-01 (-0.3393422E-01) number of electron 326.0000202 magnetization augmentation part 9.2166466 magnetization Broyden mixing: rms(total) = 0.31005E-01 rms(broyden)= 0.23247E-01 rms(prec ) = 0.27226E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 2.5240 2.5240 1.2660 0.8908 0.8908 0.8195 0.8195 0.4319 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38489.19092267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77960560 PAW double counting = 34680.95900149 -34011.44920746 entropy T*S EENTRO = -0.08043142 eigenvalues EBANDS = -2596.14210831 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77700273 eV energy without entropy = -445.69657131 energy(sigma->0) = -445.75019225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1494843E-01 (-0.3235404E-02) number of electron 326.0000201 magnetization augmentation part 9.1977235 magnetization Broyden mixing: rms(total) = 0.10381E+00 rms(broyden)= 0.10322E+00 rms(prec ) = 0.11837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1482 2.6736 2.5892 1.2084 0.9565 0.9565 0.7823 0.7823 0.8037 0.4403 0.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38488.82446517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82368897 PAW double counting = 34655.95027213 -33986.42198312 entropy T*S EENTRO = -0.07326926 eigenvalues EBANDS = -2596.59325474 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79195115 eV energy without entropy = -445.71868189 energy(sigma->0) = -445.76752807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.4981797E-02 (-0.1886385E-02) number of electron 326.0000203 magnetization augmentation part 9.2233999 magnetization Broyden mixing: rms(total) = 0.11372E-01 rms(broyden)= 0.10011E-01 rms(prec ) = 0.13139E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 2.8811 2.0848 1.9452 0.9958 0.9958 0.8290 0.8290 0.9035 0.7380 0.4372 0.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38488.95793140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83974930 PAW double counting = 34622.05733816 -33952.52304685 entropy T*S EENTRO = -0.08060510 eigenvalues EBANDS = -2596.46953351 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78696936 eV energy without entropy = -445.70636426 energy(sigma->0) = -445.76010099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3314704E-02 (-0.2178047E-03) number of electron 326.0000202 magnetization augmentation part 9.2146891 magnetization Broyden mixing: rms(total) = 0.25373E-01 rms(broyden)= 0.25363E-01 rms(prec ) = 0.29681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 2.9488 2.3245 2.3245 0.9309 0.9309 0.8612 0.8612 0.8704 0.8704 0.6746 0.4382 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38489.15601890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88338102 PAW double counting = 34641.33733359 -33971.81157728 entropy T*S EENTRO = -0.07975482 eigenvalues EBANDS = -2596.31070772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79028406 eV energy without entropy = -445.71052924 energy(sigma->0) = -445.76369912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2376388E-02 (-0.2516572E-03) number of electron 326.0000203 magnetization augmentation part 9.2296597 magnetization Broyden mixing: rms(total) = 0.31987E-01 rms(broyden)= 0.31697E-01 rms(prec ) = 0.37035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 3.0215 2.4462 2.4462 1.0166 1.0166 0.9796 0.9796 0.8172 0.8172 0.7028 0.7028 0.4384 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38488.85968896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87485101 PAW double counting = 34631.21144100 -33961.68567504 entropy T*S EENTRO = -0.08157685 eigenvalues EBANDS = -2596.59907165 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79266045 eV energy without entropy = -445.71108360 energy(sigma->0) = -445.76546817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1397520E-02 (-0.7648159E-04) number of electron 326.0000203 magnetization augmentation part 9.2277541 magnetization Broyden mixing: rms(total) = 0.17810E-01 rms(broyden)= 0.17807E-01 rms(prec ) = 0.20943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 3.5638 2.4480 2.4480 1.2958 1.2958 1.0132 1.0132 0.8305 0.8305 0.7478 0.7478 0.2891 0.4385 0.5701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38488.37461283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86357907 PAW double counting = 34620.23233501 -33950.70668488 entropy T*S EENTRO = -0.08139188 eigenvalues EBANDS = -2597.07434250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79405797 eV energy without entropy = -445.71266609 energy(sigma->0) = -445.76692734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1942467E-02 (-0.1302645E-03) number of electron 326.0000202 magnetization augmentation part 9.2213989 magnetization Broyden mixing: rms(total) = 0.12448E-01 rms(broyden)= 0.12223E-01 rms(prec ) = 0.13785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2674 3.9447 2.5147 2.0341 2.0341 1.0181 1.0181 0.9834 0.9834 0.8148 0.8148 0.7817 0.7817 0.2891 0.4384 0.5603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.91849815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86174725 PAW double counting = 34619.02093023 -33949.49699241 entropy T*S EENTRO = -0.08034469 eigenvalues EBANDS = -2597.52990271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79600044 eV energy without entropy = -445.71565574 energy(sigma->0) = -445.76921887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5424554E-03 (-0.3122766E-04) number of electron 326.0000203 magnetization augmentation part 9.2249041 magnetization Broyden mixing: rms(total) = 0.45963E-02 rms(broyden)= 0.45472E-02 rms(prec ) = 0.52438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 4.3445 2.7694 2.3488 1.9562 1.1167 1.1167 0.8783 0.8783 0.9233 0.9233 0.8742 0.8742 0.2891 0.4384 0.6984 0.5725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.87259394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86273109 PAW double counting = 34621.80435657 -33952.27821578 entropy T*S EENTRO = -0.08088628 eigenvalues EBANDS = -2597.57899459 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79654289 eV energy without entropy = -445.71565661 energy(sigma->0) = -445.76958080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.6441229E-03 (-0.2551413E-04) number of electron 326.0000202 magnetization augmentation part 9.2210622 magnetization Broyden mixing: rms(total) = 0.69026E-02 rms(broyden)= 0.68663E-02 rms(prec ) = 0.80043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 5.5797 2.9875 2.3544 2.0841 1.0826 1.0826 1.0062 1.0062 1.0183 1.0183 0.8328 0.8328 0.2891 0.4384 0.7399 0.7399 0.5781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.80789353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86880668 PAW double counting = 34631.61801498 -33962.09251491 entropy T*S EENTRO = -0.08050289 eigenvalues EBANDS = -2597.65015739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79718701 eV energy without entropy = -445.71668412 energy(sigma->0) = -445.77035272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3403813E-03 (-0.1299239E-04) number of electron 326.0000203 magnetization augmentation part 9.2241636 magnetization Broyden mixing: rms(total) = 0.58624E-02 rms(broyden)= 0.57976E-02 rms(prec ) = 0.66735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 6.0560 3.0726 2.2228 2.2228 1.1172 1.1172 1.0974 1.0974 0.9632 0.9632 0.8634 0.8634 0.2891 0.8298 0.8298 0.4384 0.7006 0.5818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.72492441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86558673 PAW double counting = 34632.90858547 -33963.38298382 entropy T*S EENTRO = -0.08099167 eigenvalues EBANDS = -2597.72985975 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79752740 eV energy without entropy = -445.71653573 energy(sigma->0) = -445.77053017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1224008E-03 (-0.4725946E-05) number of electron 326.0000202 magnetization augmentation part 9.2219906 magnetization Broyden mixing: rms(total) = 0.24591E-02 rms(broyden)= 0.24105E-02 rms(prec ) = 0.28148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4564 6.6419 3.1183 2.3446 2.3446 1.3333 1.3333 1.0959 1.0959 1.0249 1.0249 1.0883 0.2891 0.8393 0.8393 0.4384 0.7728 0.7728 0.6915 0.5825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.65795944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86484683 PAW double counting = 34632.02980273 -33962.50431316 entropy T*S EENTRO = -0.08070123 eigenvalues EBANDS = -2597.79638558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79764980 eV energy without entropy = -445.71694856 energy(sigma->0) = -445.77074939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.1094288E-03 (-0.1432800E-05) number of electron 326.0000202 magnetization augmentation part 9.2229103 magnetization Broyden mixing: rms(total) = 0.45803E-03 rms(broyden)= 0.44450E-03 rms(prec ) = 0.50960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 7.0290 3.2922 2.5571 2.1058 1.9400 1.1072 1.1072 1.2232 1.2232 1.0020 1.0020 0.8466 0.8466 0.2891 0.4384 0.7996 0.7996 0.7225 0.7225 0.5826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.60348949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86229320 PAW double counting = 34630.54472706 -33961.01808677 entropy T*S EENTRO = -0.08079302 eigenvalues EBANDS = -2597.84947025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79775923 eV energy without entropy = -445.71696620 energy(sigma->0) = -445.77082822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.5737587E-04 (-0.5296749E-06) number of electron 326.0000202 magnetization augmentation part 9.2228955 magnetization Broyden mixing: rms(total) = 0.34491E-03 rms(broyden)= 0.34480E-03 rms(prec ) = 0.39047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4922 7.3699 3.1835 2.6116 2.4621 2.0250 1.1146 1.1146 1.1610 1.1610 1.0147 1.0147 0.9712 0.9712 0.8412 0.8412 0.2891 0.4384 0.7448 0.7448 0.6786 0.5821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.60571171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86381042 PAW double counting = 34631.02508251 -33961.49852509 entropy T*S EENTRO = -0.08078255 eigenvalues EBANDS = -2597.84875023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79781660 eV energy without entropy = -445.71703405 energy(sigma->0) = -445.77088909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2111300E-04 (-0.2442299E-06) number of electron 326.0000202 magnetization augmentation part 9.2228809 magnetization Broyden mixing: rms(total) = 0.36805E-03 rms(broyden)= 0.36578E-03 rms(prec ) = 0.41420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 7.5269 3.2816 2.9410 2.3097 1.8587 1.2657 1.2657 1.1226 1.1226 1.2590 1.0002 1.0002 0.2891 0.8435 0.8435 0.9448 0.9448 0.4384 0.7432 0.7432 0.6758 0.5825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.61190184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86478030 PAW double counting = 34630.73138846 -33961.20515805 entropy T*S EENTRO = -0.08080111 eigenvalues EBANDS = -2597.84320552 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79783771 eV energy without entropy = -445.71703660 energy(sigma->0) = -445.77090401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1814858E-04 (-0.1234421E-06) number of electron 326.0000202 magnetization augmentation part 9.2227036 magnetization Broyden mixing: rms(total) = 0.29198E-03 rms(broyden)= 0.28931E-03 rms(prec ) = 0.34436E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 7.7156 3.6030 2.8264 2.4295 2.1106 1.4763 1.1216 1.1216 1.1795 1.1795 1.2346 1.0084 1.0084 0.2891 0.8426 0.8426 0.4384 0.9410 0.9410 0.7405 0.7405 0.6779 0.5823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.59592444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86450852 PAW double counting = 34630.56700666 -33961.04086489 entropy T*S EENTRO = -0.08077937 eigenvalues EBANDS = -2597.85886238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79785586 eV energy without entropy = -445.71707649 energy(sigma->0) = -445.77092940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1158358E-04 (-0.8049309E-07) number of electron 326.0000202 magnetization augmentation part 9.2228440 magnetization Broyden mixing: rms(total) = 0.18890E-03 rms(broyden)= 0.18655E-03 rms(prec ) = 0.21373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 7.7469 3.9132 3.0802 2.5345 2.0368 1.5233 1.2625 1.2625 1.1374 1.1374 1.1478 1.1478 0.9943 0.9943 0.2891 0.8444 0.8444 0.4384 0.9185 0.9185 0.7443 0.7443 0.5824 0.6726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.58329535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86414850 PAW double counting = 34630.39772239 -33960.87160329 entropy T*S EENTRO = -0.08079626 eigenvalues EBANDS = -2597.87110348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79786745 eV energy without entropy = -445.71707119 energy(sigma->0) = -445.77093536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4832415E-05 (-0.2664468E-07) number of electron 326.0000202 magnetization augmentation part 9.2228440 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23797.46518584 -Hartree energ DENC = -38487.57509017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86405959 PAW double counting = 34630.33400192 -33960.80778370 entropy T*S EENTRO = -0.08079065 eigenvalues EBANDS = -2597.87932932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79787228 eV energy without entropy = -445.71708163 energy(sigma->0) = -445.77094206 -------------------------------------------------------------------------------------------------------- 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 -89.9305 2 -89.9426 3 -89.9248 4 -89.9163 5 -90.1095 6 -90.1338 7 -89.8028 8 -90.2700 9 -89.8051 10 -90.2595 11 -89.8426 12 -89.8904 13 -89.9249 14 -89.9116 15 -89.9929 16 -90.1349 17 -90.0943 18 -89.9239 19 -90.2605 20 -89.9560 21 -90.2733 22 -89.9229 23 -89.9583 24 -89.9299 25 -89.9138 26 -90.0572 27 -90.1536 28 -89.7780 29 -90.2723 30 -89.8069 31 -90.2629 32 -89.9001 33 -89.9283 34 -89.9024 35 -89.9771 36 -90.0905 37 -90.2069 38 -89.9222 39 -90.2540 40 -89.9574 41 -90.2699 42 -90.0858 43 -76.1405 44 -76.8321 45 -77.0451 46 -77.0429 47 -76.7807 48 -76.3305 49 -77.0419 50 -77.0476 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13.63673 3.31756 0.073763 -0.012715 0.014446 6.52806 11.61562 0.70923 -0.017775 0.003407 -0.024798 6.47968 5.81707 4.79282 -0.000172 -0.001827 -0.003659 0.77354 11.61942 2.10806 0.006832 -0.012844 -0.034070 0.73181 5.79849 3.40152 -0.000999 0.009479 -0.006648 2.71716 16.77337 5.59748 0.042821 -0.108967 -0.037995 6.51126 7.79942 6.12334 -0.003028 0.004651 -0.004518 6.51822 9.72893 10.16893 -0.008034 -0.006291 0.000736 0.76612 7.83198 7.52103 -0.010806 -0.008620 -0.006921 0.76942 9.82196 8.79688 0.007320 -0.022844 0.028065 6.51779 13.61552 10.30633 0.024930 0.024971 -0.035780 0.78724 13.75438 8.92735 0.005374 -0.074852 -0.025069 6.52000 11.75391 6.08897 -0.002795 -0.015828 0.013912 6.48057 5.79892 10.21590 -0.000315 0.014012 0.003375 0.76956 11.82378 7.50181 -0.008641 0.003659 0.018901 0.73505 5.83042 8.82939 -0.003669 -0.003066 0.009677 2.67603 7.78732 0.68114 0.010264 0.013871 0.008727 2.67916 9.78114 4.82133 0.010577 -0.004377 -0.016921 4.59069 7.79611 2.09286 0.015428 0.004796 -0.008958 4.59491 9.72383 3.45439 0.033627 -0.022128 -0.017944 2.74399 13.74192 4.72004 0.018916 -0.233579 -0.124729 4.68011 13.65817 3.33125 -0.072478 0.024613 0.063666 2.69813 11.60254 0.73698 0.022796 -0.018322 -0.000059 2.64716 5.82453 4.79114 0.001987 -0.012016 -0.010682 4.62630 11.63227 2.10894 -0.002334 0.029606 0.039700 4.56330 5.80561 3.40182 0.007274 0.014236 -0.006071 2.67597 7.81438 6.11365 0.006371 -0.026542 0.016993 2.68034 9.72742 10.17820 0.018947 0.009690 -0.004747 4.58968 7.81168 7.51591 0.016048 0.006697 0.009547 4.59607 9.78990 8.80406 0.010645 -0.009635 0.019473 2.69538 13.58748 10.33856 -0.002596 0.007739 -0.000304 4.58681 13.70012 8.90682 0.007600 -0.020876 0.008723 2.68360 11.78256 6.08856 0.016398 0.045787 -0.025569 2.64955 5.79667 10.21698 0.002874 -0.003801 -0.000564 4.59835 11.77450 7.49827 0.015660 0.030803 0.024486 4.56362 5.81622 8.82766 0.006404 0.002116 0.004208 4.49957 16.76523 8.10647 -0.026384 -0.048616 0.020333 2.77927 15.07540 5.61464 0.027577 0.110941 0.025897 0.85476 14.93567 2.26514 -0.031803 0.003968 -0.009029 2.56421 4.52336 5.86094 0.000705 -0.000980 0.017634 0.64680 4.48933 2.34098 0.010635 0.004642 -0.002942 2.79180 14.91042 0.51862 -0.007288 0.015203 0.043625 0.98920 15.27235 8.40807 -0.064784 0.057680 -0.042709 2.56284 4.49219 0.44526 0.005660 -0.006248 0.004465 0.64861 4.54605 7.73941 0.005204 0.006086 -0.007824 6.67308 14.97384 5.80619 0.068295 0.095477 0.028244 4.72546 14.96128 2.28271 -0.018961 0.010061 -0.009513 6.39415 4.51510 5.86222 0.007873 0.000696 0.006637 4.48014 4.49773 2.33916 0.007119 0.007995 -0.001785 6.59616 14.93884 0.48912 -0.009648 0.018548 0.022242 4.54482 15.10566 8.09069 0.024171 0.087586 -0.053054 6.39554 4.49238 0.44253 0.012540 0.007527 -0.000767 4.48041 4.52702 7.74329 0.009578 0.005899 -0.005376 0.08315 15.03356 1.61725 0.001984 0.021404 -0.016351 7.15410 4.43319 6.51514 -0.003779 -0.002620 -0.004687 1.40498 4.39845 1.68841 -0.004534 0.000368 0.008291 2.01602 15.05181 1.15273 0.002391 0.005389 0.003859 0.69714 15.78860 7.61625 0.209468 0.006400 -0.065809 7.15390 4.40100 1.09474 -0.007176 -0.001880 -0.007954 1.41107 4.45065 7.09096 -0.003099 0.008377 0.004663 7.20218 15.79114 5.63443 -0.045060 -0.041303 0.069388 3.93916 15.07020 1.65427 0.025897 -0.009685 -0.011137 3.32506 4.42831 6.51036 -0.001710 0.011747 -0.002481 5.23874 4.40714 1.68694 -0.007804 -0.002104 0.008909 5.83018 15.06330 1.14444 0.035166 -0.002472 -0.008182 3.32189 4.40353 1.09712 -0.006782 -0.004002 -0.006148 5.24153 4.43818 7.09212 -0.004915 -0.002908 0.007491 3.29097 19.10104 7.17507 0.045078 0.918354 -0.078430 3.32972 17.42684 7.08673 -0.120936 0.308524 -0.017834 5.98402 17.23993 7.75691 -0.039718 -0.000594 0.033455 2.10927 17.26884 4.17554 0.022758 0.103209 0.030666 4.23313 17.16749 9.63050 -0.005984 0.022184 0.011707 1.07246 16.75583 6.21069 0.091353 -0.015539 0.079939 3.34048 20.10185 7.14844 -0.072631 -0.996607 0.076674 4.30998 17.06306 5.02863 -0.315039 -0.316784 -0.003764 ----------------------------------------------------------------------------------- total drift: 0.041352 0.013975 0.071713 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7978722785 eV energy without entropy= -445.7170816300 energy(sigma->0) = -445.77094206 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.922 0.056 1.703 2 0.723 0.929 0.061 1.713 3 0.725 0.924 0.057 1.705 4 0.723 0.934 0.063 1.720 5 0.707 0.918 0.171 1.796 6 0.714 0.915 0.154 1.783 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.593 0.883 0.452 1.928 12 0.725 0.926 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.922 0.057 1.704 15 0.724 0.919 0.060 1.703 16 0.716 0.912 0.153 1.782 17 0.707 0.914 0.182 1.803 18 0.726 0.920 0.055 1.701 19 0.706 0.916 0.149 1.771 20 0.727 0.911 0.054 1.692 21 0.706 0.913 0.148 1.768 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.712 24 0.725 0.923 0.056 1.704 25 0.723 0.933 0.062 1.719 26 0.705 0.921 0.188 1.815 27 0.716 0.906 0.152 1.774 28 0.727 0.942 0.060 1.728 29 0.707 0.914 0.148 1.769 30 0.727 0.936 0.059 1.722 31 0.706 0.915 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.706 36 0.716 0.918 0.155 1.788 37 0.706 0.912 0.177 1.794 38 0.727 0.917 0.055 1.699 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.696 41 0.706 0.914 0.149 1.769 42 0.629 0.951 0.481 2.061 43 1.241 2.961 0.006 4.208 44 1.248 2.937 0.009 4.194 45 1.247 2.933 0.009 4.189 46 1.247 2.931 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.241 2.955 0.009 4.205 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.938 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.237 2.968 0.005 4.211 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.138 0.006 0.000 0.144 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.135 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.138 0.006 0.000 0.145 73 0.126 0.006 0.000 0.132 74 1.012 2.061 0.006 3.080 75 1.474 3.748 0.006 5.228 76 1.473 3.750 0.005 5.229 77 1.474 3.749 0.006 5.229 78 1.470 3.741 0.003 5.215 79 1.472 3.731 0.006 5.208 80 1.478 3.714 0.004 5.196 -------------------------------------------------- tot 61.80 110.32 5.04 177.16 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 791.574 User time (sec): 789.870 System time (sec): 1.704 Elapsed time (sec): 791.661 Maximum memory used (kb): 1588868. Average memory used (kb): N/A Minor page faults: 180014 Major page faults: 0 Voluntary context switches: 8290