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 2025.07.01 16:41:36 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 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!!) 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 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.62 59 1.64 15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.821 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68 25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.857 0.545- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66 31 0.574 0.508 0.694- 92 1.63 95 1.63 94 1.65 100 1.65 32 0.071 0.016 0.103- 102 1.00 11 1.61 33 0.081 0.029 0.438- 12 1.62 1 1.63 34 0.301 0.241 0.268- 2 1.63 6 1.63 35 0.300 0.186 0.552- 3 1.64 7 1.65 36 0.154 0.269 0.107- 103 0.97 4 1.67 37 0.155 0.277 0.415- 1 1.62 5 1.62 38 0.417 0.490 0.268- 9 1.62 6 1.63 39 0.359 0.436 0.595- 10 1.62 7 1.64 40 0.464 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.481- 19 1.62 7 1.67 42 0.222 0.436 0.194- 6 1.63 4 1.63 43 0.198 0.407 0.513- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.149 0.071 0.637- 111 0.98 3 1.63 46 0.013 0.145 0.336- 16 1.62 1 1.62 47 0.895 0.232 0.659- 17 1.65 29 1.67 48 0.050 0.521 0.110- 104 1.00 4 1.61 49 0.070 0.527 0.431- 5 1.63 8 1.63 50 0.307 0.742 0.268- 9 1.63 13 1.63 51 0.388 0.689 0.567- 14 1.62 10 1.64 52 0.165 0.763 0.107- 105 0.97 11 1.67 53 0.143 0.779 0.412- 12 1.62 8 1.62 54 0.421 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.62 56 0.476 0.810 0.185- 13 1.63 25 1.63 57 0.439 0.871 0.484- 14 1.62 26 1.62 58 0.233 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.858 0.519- 14 1.64 12 1.64 60 0.276 0.578 0.358- 8 1.63 9 1.63 61 0.028 0.643 0.327- 23 1.62 8 1.62 62 0.925 0.538 0.680- 29 1.67 24 1.68 63 0.557 0.988 0.104- 106 1.00 25 1.61 64 0.575 0.081 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.202 0.556- 21 1.64 17 1.64 67 0.650 0.237 0.108- 107 0.97 18 1.67 68 0.658 0.325 0.410- 15 1.63 19 1.63 69 0.878 0.445 0.283- 23 1.62 20 1.62 70 0.924 0.429 0.586- 21 1.61 29 1.63 71 0.974 0.330 0.186- 20 1.62 4 1.62 72 0.946 0.327 0.487- 21 1.57 5 1.63 73 0.715 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.758 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.097 0.650- 17 1.65 30 1.66 77 0.507 0.186 0.338- 15 1.62 2 1.62 78 0.392 0.148 0.661- 30 1.62 3 1.64 79 0.553 0.489 0.106- 108 1.00 18 1.61 80 0.587 0.579 0.438- 19 1.62 22 1.62 81 0.825 0.696 0.251- 23 1.62 27 1.63 82 0.844 0.720 0.585- 28 1.64 24 1.65 83 0.654 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.889 0.945 0.281- 16 1.62 27 1.63 86 0.887 0.980 0.594- 17 1.66 28 1.72 87 0.984 0.835 0.183- 27 1.62 11 1.62 88 0.936 0.829 0.486- 12 1.63 28 1.67 89 0.726 0.910 0.192- 27 1.62 25 1.63 90 0.693 0.907 0.519- 28 1.64 26 1.67 91 0.775 0.622 0.360- 22 1.61 23 1.62 92 0.676 0.573 0.646- 24 1.63 31 1.63 93 0.519 0.682 0.334- 22 1.62 9 1.62 94 0.429 0.585 0.679- 31 1.65 10 1.67 95 0.567 0.341 0.690- 30 1.61 31 1.63 96 0.540 0.263 0.581- 110 0.98 30 1.65 97 0.828 0.776 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.183 0.649 0.634- 114 0.98 10 1.63 100 0.637 0.533 0.759- 115 0.98 31 1.65 101 0.402 0.660 0.792- 117 0.97 116 0.98 102 0.102 0.112 0.107- 32 1.00 103 0.199 0.298 0.073- 36 0.97 104 0.095 0.612 0.110- 48 1.00 105 0.209 0.788 0.071- 52 0.97 106 0.591 0.084 0.108- 63 1.00 107 0.688 0.264 0.072- 67 0.97 108 0.592 0.584 0.108- 79 1.00 109 0.694 0.762 0.071- 83 0.97 110 0.616 0.225 0.558- 96 0.98 111 0.079 0.013 0.619- 45 0.98 112 0.769 0.856 0.695- 97 0.97 113 0.150 0.269 0.675- 98 0.98 114 0.130 0.610 0.665- 99 0.98 115 0.736 0.537 0.762- 100 0.98 116 0.493 0.621 0.800- 101 0.98 117 0.396 0.660 0.751- 101 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained 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 : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.127292260 0.128399010 0.385875680 0.372961410 0.122297560 0.307011420 0.300692190 0.087020080 0.608130840 0.099671470 0.395842480 0.149536170 0.092667310 0.380296580 0.462427070 0.350710730 0.369184480 0.228489360 0.344440220 0.345315550 0.536177460 0.128097570 0.629523470 0.381833810 0.378854250 0.622593460 0.306521930 0.336022480 0.589554770 0.619140830 0.112758130 0.894357160 0.146443180 0.087529420 0.874328690 0.463423810 0.358862160 0.870088210 0.228354700 0.346698230 0.836725170 0.539461750 0.624037550 0.171534420 0.386589610 0.868708390 0.097247340 0.308061050 0.813729220 0.122736790 0.616944220 0.595908050 0.367344790 0.148398230 0.599261110 0.423024210 0.460845430 0.846143760 0.345892770 0.229347060 0.838145680 0.353809770 0.535914060 0.631416250 0.677160250 0.385005610 0.875105840 0.602964120 0.304935110 0.821306400 0.655795570 0.649701750 0.603214640 0.867870400 0.147460620 0.589281300 0.923216420 0.463085900 0.856241350 0.848644390 0.226295450 0.841647560 0.856882960 0.544552510 0.966337280 0.387233620 0.650895670 0.541762720 0.212656520 0.648012450 0.574460080 0.507869160 0.693942570 0.070714090 0.015555820 0.103213310 0.080628660 0.029074540 0.438349610 0.300600280 0.241095780 0.268275650 0.299741630 0.185754360 0.551564030 0.153543980 0.269015060 0.107462500 0.155313720 0.276908670 0.414850650 0.417300300 0.489915190 0.267753070 0.358998660 0.435666650 0.594775310 0.464312050 0.309261900 0.183952980 0.447571270 0.375272510 0.480522270 0.221845310 0.435845830 0.194267980 0.197891600 0.407064830 0.513413100 0.266469850 0.070596270 0.356161400 0.149055280 0.071060660 0.636545510 0.013143400 0.145037230 0.335993460 0.895308000 0.231919840 0.658841650 0.049918470 0.520674400 0.109576520 0.070029880 0.527430350 0.431134110 0.307453160 0.742494970 0.268099190 0.387635380 0.688905900 0.566648360 0.164932150 0.762956370 0.106521040 0.143175140 0.778628660 0.411992180 0.420884690 0.992586500 0.268166750 0.375323630 0.944343270 0.591017840 0.475729770 0.809741780 0.185460580 0.438970980 0.870580210 0.483504980 0.232650970 0.935321540 0.192038640 0.187462830 0.857859490 0.519222110 0.276213680 0.577709010 0.358288880 0.027860030 0.642646800 0.326852800 0.925198990 0.538186800 0.679518780 0.557103240 0.988154500 0.104382000 0.574680560 0.080601720 0.441368540 0.816568610 0.195257670 0.256357540 0.785304400 0.201725390 0.556234890 0.649630210 0.237167430 0.108145120 0.657947410 0.325034500 0.410079800 0.878215430 0.445231650 0.283426820 0.923733800 0.428906890 0.585745280 0.974254540 0.329665280 0.185763600 0.945593960 0.326838710 0.486993970 0.715403500 0.405654950 0.194417700 0.705401650 0.436142130 0.514358470 0.757940430 0.097847130 0.359697430 0.667428430 0.097252440 0.650399620 0.507396410 0.186302410 0.337791170 0.392304730 0.148080800 0.661351180 0.553335650 0.489347550 0.105589290 0.587004470 0.579372160 0.437938440 0.825293320 0.696036310 0.251298590 0.843772190 0.719537930 0.585106690 0.653746100 0.736215110 0.107381270 0.647579130 0.831070090 0.410800980 0.888703810 0.944959390 0.281443250 0.886877520 0.979647770 0.593707080 0.984242290 0.834967410 0.182736220 0.935789950 0.828946840 0.485877750 0.725910400 0.909884240 0.191503380 0.692947040 0.906711810 0.519246900 0.775356140 0.622372230 0.359647080 0.676483170 0.572950390 0.645717960 0.519321740 0.681792840 0.334086530 0.428704120 0.585321720 0.679023270 0.566857780 0.340588660 0.690351730 0.540149000 0.263105130 0.580807960 0.828238730 0.776340400 0.698223850 0.122769100 0.365216860 0.672673330 0.183476420 0.648942110 0.633720010 0.636721620 0.533424090 0.758610610 0.401969040 0.660257230 0.792304060 0.102292360 0.112412470 0.107321790 0.198865400 0.298167950 0.072601200 0.095080560 0.612451630 0.109616750 0.209179350 0.788478100 0.070919850 0.591497090 0.084283250 0.108099100 0.688240550 0.264416260 0.071642070 0.591767400 0.583985550 0.108371110 0.693729260 0.762150320 0.070965380 0.616020950 0.225113470 0.558134760 0.078761650 0.013260820 0.618964110 0.769246010 0.856325020 0.694910970 0.149693560 0.268523780 0.674795980 0.129734600 0.609869700 0.664878060 0.736492740 0.537369590 0.762083150 0.492642660 0.621414550 0.799837240 0.395845080 0.659825820 0.750815020 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 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 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 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.217E-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 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 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 = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 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 59 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 : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 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 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12729226 0.12839901 0.38587568 0.37296141 0.12229756 0.30701142 0.30069219 0.08702008 0.60813084 0.09967147 0.39584248 0.14953617 0.09266731 0.38029658 0.46242707 0.35071073 0.36918448 0.22848936 0.34444022 0.34531555 0.53617746 0.12809757 0.62952347 0.38183381 0.37885425 0.62259346 0.30652193 0.33602248 0.58955477 0.61914083 0.11275813 0.89435716 0.14644318 0.08752942 0.87432869 0.46342381 0.35886216 0.87008821 0.22835470 0.34669823 0.83672517 0.53946175 0.62403755 0.17153442 0.38658961 0.86870839 0.09724734 0.30806105 0.81372922 0.12273679 0.61694422 0.59590805 0.36734479 0.14839823 0.59926111 0.42302421 0.46084543 0.84614376 0.34589277 0.22934706 0.83814568 0.35380977 0.53591406 0.63141625 0.67716025 0.38500561 0.87510584 0.60296412 0.30493511 0.82130640 0.65579557 0.64970175 0.60321464 0.86787040 0.14746062 0.58928130 0.92321642 0.46308590 0.85624135 0.84864439 0.22629545 0.84164756 0.85688296 0.54455251 0.96633728 0.38723362 0.65089567 0.54176272 0.21265652 0.64801245 0.57446008 0.50786916 0.69394257 0.07071409 0.01555582 0.10321331 0.08062866 0.02907454 0.43834961 0.30060028 0.24109578 0.26827565 0.29974163 0.18575436 0.55156403 0.15354398 0.26901506 0.10746250 0.15531372 0.27690867 0.41485065 0.41730030 0.48991519 0.26775307 0.35899866 0.43566665 0.59477531 0.46431205 0.30926190 0.18395298 0.44757127 0.37527251 0.48052227 0.22184531 0.43584583 0.19426798 0.19789160 0.40706483 0.51341310 0.26646985 0.07059627 0.35616140 0.14905528 0.07106066 0.63654551 0.01314340 0.14503723 0.33599346 0.89530800 0.23191984 0.65884165 0.04991847 0.52067440 0.10957652 0.07002988 0.52743035 0.43113411 0.30745316 0.74249497 0.26809919 0.38763538 0.68890590 0.56664836 0.16493215 0.76295637 0.10652104 0.14317514 0.77862866 0.41199218 0.42088469 0.99258650 0.26816675 0.37532363 0.94434327 0.59101784 0.47572977 0.80974178 0.18546058 0.43897098 0.87058021 0.48350498 0.23265097 0.93532154 0.19203864 0.18746283 0.85785949 0.51922211 0.27621368 0.57770901 0.35828888 0.02786003 0.64264680 0.32685280 0.92519899 0.53818680 0.67951878 0.55710324 0.98815450 0.10438200 0.57468056 0.08060172 0.44136854 0.81656861 0.19525767 0.25635754 0.78530440 0.20172539 0.55623489 0.64963021 0.23716743 0.10814512 0.65794741 0.32503450 0.41007980 0.87821543 0.44523165 0.28342682 0.92373380 0.42890689 0.58574528 0.97425454 0.32966528 0.18576360 0.94559396 0.32683871 0.48699397 0.71540350 0.40565495 0.19441770 0.70540165 0.43614213 0.51435847 0.75794043 0.09784713 0.35969743 0.66742843 0.09725244 0.65039962 0.50739641 0.18630241 0.33779117 0.39230473 0.14808080 0.66135118 0.55333565 0.48934755 0.10558929 0.58700447 0.57937216 0.43793844 0.82529332 0.69603631 0.25129859 0.84377219 0.71953793 0.58510669 0.65374610 0.73621511 0.10738127 0.64757913 0.83107009 0.41080098 0.88870381 0.94495939 0.28144325 0.88687752 0.97964777 0.59370708 0.98424229 0.83496741 0.18273622 0.93578995 0.82894684 0.48587775 0.72591040 0.90988424 0.19150338 0.69294704 0.90671181 0.51924690 0.77535614 0.62237223 0.35964708 0.67648317 0.57295039 0.64571796 0.51932174 0.68179284 0.33408653 0.42870412 0.58532172 0.67902327 0.56685778 0.34058866 0.69035173 0.54014900 0.26310513 0.58080796 0.82823873 0.77634040 0.69822385 0.12276910 0.36521686 0.67267333 0.18347642 0.64894211 0.63372001 0.63672162 0.53342409 0.75861061 0.40196904 0.66025723 0.79230406 0.10229236 0.11241247 0.10732179 0.19886540 0.29816795 0.07260120 0.09508056 0.61245163 0.10961675 0.20917935 0.78847810 0.07091985 0.59149709 0.08428325 0.10809910 0.68824055 0.26441626 0.07164207 0.59176740 0.58398555 0.10837111 0.69372926 0.76215032 0.07096538 0.61602095 0.22511347 0.55813476 0.07876165 0.01326082 0.61896411 0.76924601 0.85632502 0.69491097 0.14969356 0.26852378 0.67479598 0.12973460 0.60986970 0.66487806 0.73649274 0.53736959 0.76208315 0.49264266 0.62141455 0.79983724 0.39584508 0.65982582 0.75081502 position of ions in cartesian coordinates (Angst): 1.24037651 1.25116104 9.04017195 3.63425533 1.19170656 7.19256530 2.93004092 0.84795151 14.24709472 0.97123070 3.85721579 3.50328554 0.90297992 3.70573157 10.83359342 3.41743758 3.59745171 5.35297561 3.35633572 3.36486522 12.56139396 1.24822371 6.13427814 8.94548031 3.69167705 6.06674990 7.18109769 3.27431057 5.74481034 14.50503324 1.09875130 8.71490236 3.43082396 0.85291468 8.51973854 10.85694473 3.49686772 8.47841795 5.34982084 3.37833850 8.15331781 12.63833725 6.08082158 1.67148628 9.05689767 8.46497254 0.94760920 7.21715570 7.92923791 1.19598656 14.45357176 5.80671873 3.57952518 3.47662625 5.83939202 4.12208327 10.79653926 8.24509556 3.37048984 5.37306953 8.16715971 3.44763562 12.55522311 6.15272199 6.59846617 9.01978823 8.52731134 5.87547533 7.14392218 8.00307238 6.39028189 15.22100469 5.87791648 8.45680690 3.45466022 5.74214556 8.99611623 10.84902828 8.34348971 8.26946250 5.30157739 8.20128315 8.34974176 12.75760195 9.41629968 3.77332831 15.24897547 5.27910931 2.07219318 15.18142831 5.59772285 4.94883961 16.25746447 0.68906072 0.15158089 2.41804840 0.78567146 0.28331162 10.26951439 2.92914532 2.34931443 6.28507608 2.92077836 1.81004993 12.92186559 1.49618168 2.62136883 2.51759706 1.51342659 2.69828669 9.71898828 4.06630766 4.77389038 6.27283324 3.49819782 4.24527525 13.93420563 4.52440520 3.01354692 4.30959155 4.36127768 3.65677542 11.25752197 2.16173169 4.24702124 4.55124807 1.92831908 3.96656996 12.02807781 2.59656749 0.68791265 8.34403531 1.45244235 0.69243781 14.91278451 0.12807350 1.41328918 7.87154726 8.72416765 2.25990114 15.43513135 0.48642155 5.07361797 2.56712365 0.68239356 5.13945011 10.10047197 2.99592198 7.23510859 6.28094203 3.77724319 6.71291954 13.27525645 1.60715165 7.43449102 2.49554084 1.39514438 7.58720682 9.65202096 4.10123510 9.67208048 6.28252481 3.65727355 9.20198301 13.84617683 4.63566311 7.89038302 4.34491112 4.27747370 8.48321215 11.32739995 2.26702550 9.11407239 4.49901981 1.82669780 8.35925739 12.16416944 2.69151449 5.62938146 8.39387723 0.27147705 6.26215607 7.65740281 9.01543502 5.24426440 15.91954853 5.42859224 9.62889366 2.44542809 5.59987127 0.78540895 10.34024092 7.95690584 1.90265322 6.00586241 7.65225737 1.96567675 13.03129301 6.33020465 2.31103533 2.53358926 6.41125011 3.16724018 9.60721833 8.55761218 4.33847967 6.64003284 9.00115774 4.17940599 13.72265298 9.49344800 3.21236398 4.35201018 9.21417014 3.18482098 11.40913889 6.97112063 3.95283164 4.55475566 6.87365941 4.24990848 12.05022564 7.38561409 0.95345375 8.42687629 6.50363620 0.94765890 15.23735417 4.94423299 1.81539030 7.91366344 3.82274283 1.44294670 15.49392381 5.39187964 4.76835912 2.47371210 5.71995940 5.64558773 10.25988163 8.04192220 6.78240054 5.88734295 8.22198623 7.01140784 13.70769230 6.37031120 7.17391562 2.51569403 6.31021827 8.09821290 9.62411390 8.65981431 9.20798668 6.59356240 8.64201836 9.54600136 13.90917948 9.59077183 8.13618963 4.28108569 9.11863673 8.07752327 11.38298845 7.07350323 8.86620320 4.48647991 6.75229770 8.83529002 12.16475021 7.55531834 6.06459417 8.42569670 6.59186848 5.58301194 15.12767374 5.06043722 6.64360761 7.82687232 4.17743013 5.70356214 15.90793988 5.52364360 3.31880489 16.17333942 5.26338470 2.56378058 13.60698303 8.07062322 7.56490929 16.35776493 1.19630140 3.55878995 15.75917552 1.78785295 6.32349958 14.84658960 6.20441922 5.19785503 17.77248662 3.91691496 6.43375773 18.56184598 0.99676949 1.09538308 2.51430055 1.93780809 2.90544392 1.70087768 0.92649540 5.96792467 2.56806614 2.03831052 7.68318292 1.66148755 5.76373692 0.82128296 2.53251112 6.70643616 2.57655665 1.67840749 5.76637091 5.69054207 2.53888369 6.75991990 7.42663661 1.66255421 6.00270526 2.19357769 13.07580255 0.76747872 0.12921767 14.50089310 7.49577928 8.34430502 16.28015183 1.45866195 2.61658164 15.80890428 1.26417546 5.94276552 15.57655043 7.17662094 5.23630124 17.85384017 4.80046772 6.05526223 18.73833091 3.85724113 6.42955393 17.58985403 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 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 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 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 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1351 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236205E+04 (-0.2386760E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -76243.39910991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15911763 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01652442 eigenvalues EBANDS = -1933.85394479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.20450657 eV energy without entropy = 4236.18798215 energy(sigma->0) = 4236.19899843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4666401E+04 (-0.4566665E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -76243.39910991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15911763 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02446344 eigenvalues EBANDS = -6600.26317295 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.19678257 eV energy without entropy = -430.22124601 energy(sigma->0) = -430.20493705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129403E+03 (-0.5107324E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -76243.39910991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15911763 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01245732 eigenvalues EBANDS = -7113.19145679 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.13707254 eV energy without entropy = -943.14952986 energy(sigma->0) = -943.14122498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222977E+02 (-0.1218410E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -76243.39910991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15911763 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01232505 eigenvalues EBANDS = -7125.42109919 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.36684720 eV energy without entropy = -955.37917225 energy(sigma->0) = -955.37095555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4023392E+00 (-0.4018115E+00) number of electron 559.9999875 magnetization augmentation part 51.8920169 magnetization Broyden mixing: rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01 rms(prec ) = 0.84382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -76243.39910991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.15911763 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01229829 eigenvalues EBANDS = -7125.82341161 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.76918638 eV energy without entropy = -955.78148468 energy(sigma->0) = -955.77328581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080680E+03 (-0.4704418E+02) number of electron 559.9999901 magnetization augmentation part 42.2552281 magnetization Broyden mixing: rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01 rms(prec ) = 0.37973E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 1.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -77545.72487324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.09142977 PAW double counting = 45925.43344501 -45528.80989290 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5775.64203502 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.70115675 eV energy without entropy = -847.71275258 energy(sigma->0) = -847.70502203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4644102E+00 (-0.1446868E+01) number of electron 559.9999903 magnetization augmentation part 41.5730670 magnetization Broyden mixing: rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01 rms(prec ) = 0.14892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.2788 1.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -77752.53042785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.26863396 PAW double counting = 65620.80505141 -65223.86660348 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5579.86417027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23674657 eV energy without entropy = -847.24834243 energy(sigma->0) = -847.24061186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3329920E+00 (-0.9637553E-01) number of electron 559.9999902 magnetization augmentation part 41.7865153 magnetization Broyden mixing: rms(total) = 0.59335E+00 rms(broyden)= 0.59333E+00 rms(prec ) = 0.61058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0863 1.0863 2.4987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -77847.49221437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.21885500 PAW double counting = 75660.22037129 -75263.34340715 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5488.45812899 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90375454 eV energy without entropy = -846.91535040 energy(sigma->0) = -846.90761983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4522819E-01 (-0.4071154E-01) number of electron 559.9999903 magnetization augmentation part 41.7119775 magnetization Broyden mixing: rms(total) = 0.85507E-01 rms(broyden)= 0.85462E-01 rms(prec ) = 0.96023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 2.5213 1.0379 1.0379 1.4080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -77969.62664072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11715208 PAW double counting = 83504.00261671 -83107.70325517 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5371.59916892 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85852635 eV energy without entropy = -846.87012222 energy(sigma->0) = -846.86239164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6785974E-02 (-0.7413105E-02) number of electron 559.9999903 magnetization augmentation part 41.6682174 magnetization Broyden mixing: rms(total) = 0.59785E-01 rms(broyden)= 0.59755E-01 rms(prec ) = 0.67870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.5537 1.6531 1.0263 1.0263 0.6435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -77992.36330776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67892545 PAW double counting = 83077.30831763 -82680.97352407 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5349.46649324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86531233 eV energy without entropy = -846.87690819 energy(sigma->0) = -846.86917762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7717342E-04 (-0.6667476E-03) number of electron 559.9999903 magnetization augmentation part 41.6818874 magnetization Broyden mixing: rms(total) = 0.34371E-01 rms(broyden)= 0.34368E-01 rms(prec ) = 0.43054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.5072 2.2230 1.0347 1.0347 1.0105 1.0105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78002.34500750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77611299 PAW double counting = 82870.91875780 -82474.50442196 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5339.66144616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86523515 eV energy without entropy = -846.87683102 energy(sigma->0) = -846.86910044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1441299E-02 (-0.7033225E-03) number of electron 559.9999903 magnetization augmentation part 41.6821890 magnetization Broyden mixing: rms(total) = 0.11944E-01 rms(broyden)= 0.11932E-01 rms(prec ) = 0.20989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 2.9360 2.5224 1.1427 1.1427 0.9006 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78018.66859499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91644514 PAW double counting = 82547.80036148 -82151.32079627 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5323.54486149 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86667645 eV energy without entropy = -846.87827232 energy(sigma->0) = -846.87054174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.3672503E-02 (-0.4451091E-03) number of electron 559.9999903 magnetization augmentation part 41.6874012 magnetization Broyden mixing: rms(total) = 0.13583E-01 rms(broyden)= 0.13577E-01 rms(prec ) = 0.17699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 3.1171 2.5427 1.1290 1.1290 1.1449 1.1449 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78030.87018507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98479488 PAW double counting = 82442.12067130 -82045.59096482 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5311.46543492 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87034896 eV energy without entropy = -846.88194482 energy(sigma->0) = -846.87421424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4355980E-02 (-0.2970769E-03) number of electron 559.9999903 magnetization augmentation part 41.6873439 magnetization Broyden mixing: rms(total) = 0.95005E-02 rms(broyden)= 0.94923E-02 rms(prec ) = 0.12333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5782 3.4419 2.4799 2.0578 1.1266 1.1266 0.9077 1.0373 1.0128 1.0128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78037.97032709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00887746 PAW double counting = 82489.84193878 -82093.30996573 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5304.39599803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87470494 eV energy without entropy = -846.88630080 energy(sigma->0) = -846.87857022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4703076E-02 (-0.1112495E-03) number of electron 559.9999903 magnetization augmentation part 41.6848843 magnetization Broyden mixing: rms(total) = 0.33756E-02 rms(broyden)= 0.33695E-02 rms(prec ) = 0.54186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7023 4.7650 2.7536 2.4999 1.0887 1.0887 1.0712 1.0712 0.9062 0.9062 0.8723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78045.76070247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04328165 PAW double counting = 82580.78095137 -82184.25743556 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5296.63627267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87940801 eV energy without entropy = -846.89100388 energy(sigma->0) = -846.88327330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2528183E-02 (-0.4553705E-04) number of electron 559.9999903 magnetization augmentation part 41.6837511 magnetization Broyden mixing: rms(total) = 0.37390E-02 rms(broyden)= 0.37376E-02 rms(prec ) = 0.44154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7144 5.3172 2.8285 2.4707 1.0413 1.0413 1.2231 1.0103 1.0103 1.1131 0.8650 0.9372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78050.26164046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04872688 PAW double counting = 82607.40979146 -82210.89052473 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5292.13905902 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88193619 eV energy without entropy = -846.89353206 energy(sigma->0) = -846.88580148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1068859E-02 (-0.2176658E-04) number of electron 559.9999903 magnetization augmentation part 41.6837686 magnetization Broyden mixing: rms(total) = 0.25514E-02 rms(broyden)= 0.25496E-02 rms(prec ) = 0.30252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7003 5.5928 2.8112 2.4607 1.3463 1.1962 1.1962 1.0085 1.0085 1.0480 1.0480 0.8435 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78051.40086688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04334725 PAW double counting = 82590.37965175 -82193.86117179 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.99473505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88300505 eV energy without entropy = -846.89460092 energy(sigma->0) = -846.88687034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.6733874E-03 (-0.3130794E-05) number of electron 559.9999903 magnetization augmentation part 41.6840965 magnetization Broyden mixing: rms(total) = 0.13650E-02 rms(broyden)= 0.13647E-02 rms(prec ) = 0.17604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8474 6.7410 3.1461 2.4931 2.4931 0.9705 0.9705 1.1746 1.1746 1.0222 1.0222 0.9704 0.9704 0.8676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78052.05486983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04008232 PAW double counting = 82579.90018499 -82183.38194020 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5290.33790539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88367844 eV energy without entropy = -846.89527431 energy(sigma->0) = -846.88754373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5856531E-03 (-0.4016772E-05) number of electron 559.9999903 magnetization augmentation part 41.6844135 magnetization Broyden mixing: rms(total) = 0.69787E-03 rms(broyden)= 0.69710E-03 rms(prec ) = 0.86550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8459 7.0257 3.3897 2.5949 2.4754 0.9863 0.9863 1.1943 1.1943 1.0291 1.0291 1.0996 1.0996 0.8689 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78052.81091689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03734009 PAW double counting = 82573.10046757 -82176.58308094 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.57884359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88426409 eV energy without entropy = -846.89585996 energy(sigma->0) = -846.88812938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1098464E-03 (-0.3184473E-05) number of electron 559.9999903 magnetization augmentation part 41.6841738 magnetization Broyden mixing: rms(total) = 0.64709E-03 rms(broyden)= 0.64595E-03 rms(prec ) = 0.73088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8101 7.2825 3.5545 2.8013 2.4796 1.2288 1.2288 0.9819 0.9819 1.2166 0.9227 0.9227 1.0331 0.9856 0.8403 0.6909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78052.99088784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03994334 PAW double counting = 82574.69041855 -82178.17309320 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.40152446 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88437394 eV energy without entropy = -846.89596981 energy(sigma->0) = -846.88823923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4193999E-04 (-0.3173310E-06) number of electron 559.9999903 magnetization augmentation part 41.6842985 magnetization Broyden mixing: rms(total) = 0.56516E-03 rms(broyden)= 0.56512E-03 rms(prec ) = 0.61517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8204 7.3694 3.7644 2.8115 2.4507 1.7278 1.2070 1.2070 0.9669 0.9669 1.0541 1.0541 0.8560 0.8706 0.8706 0.9747 0.9747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78053.05515818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03991209 PAW double counting = 82573.63632115 -82177.11793564 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.33832498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88441588 eV energy without entropy = -846.89601175 energy(sigma->0) = -846.88828117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2256049E-04 (-0.2144982E-06) number of electron 559.9999903 magnetization augmentation part 41.6843347 magnetization Broyden mixing: rms(total) = 0.24909E-03 rms(broyden)= 0.24896E-03 rms(prec ) = 0.28588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8959 7.7613 4.6484 2.9414 2.4957 2.2727 0.9844 0.9844 1.1569 1.1569 0.9861 0.9861 1.1062 1.0256 1.0256 0.9957 0.8516 0.8516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78053.11105107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04047026 PAW double counting = 82575.98669222 -82179.46770373 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.28361580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88443844 eV energy without entropy = -846.89603431 energy(sigma->0) = -846.88830373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9085947E-05 (-0.1539512E-06) number of electron 559.9999903 magnetization augmentation part 41.6843347 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.22200281 -Hartree energ DENC = -78053.17882751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04134287 PAW double counting = 82576.63921344 -82180.11996725 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5289.21697875 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88444753 eV energy without entropy = -846.89604339 energy(sigma->0) = -846.88831282 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.3500 2 -90.3228 3 -90.2613 4 -89.9573 5 -90.1060 6 -90.2332 7 -90.4568 8 -90.2036 9 -90.2613 10 -90.3063 11 -89.9295 12 -90.4866 13 -90.2203 14 -90.3937 15 -90.4865 16 -90.3050 17 -91.2330 18 -89.9711 19 -90.4340 20 -90.2049 21 -90.5136 22 -90.2711 23 -90.1915 24 -90.7023 25 -89.9501 26 -90.6237 27 -90.1984 28 -91.2433 29 -90.8466 30 -90.6367 31 -90.6030 32 -75.4408 33 -76.3817 34 -76.1693 35 -76.0523 36 -76.4538 37 -76.1607 38 -76.1596 39 -75.9769 40 -76.0686 41 -76.2886 42 -76.0777 43 -75.7717 44 -76.2255 45 -76.3656 46 -76.2285 47 -76.7969 48 -75.4690 49 -76.0117 50 -76.1185 51 -76.2203 52 -76.4210 53 -76.2152 54 -76.1767 55 -76.2373 56 -76.0562 57 -76.3705 58 -76.0575 59 -76.3895 60 -76.1430 61 -76.0922 62 -76.5878 63 -75.4701 64 -76.5451 65 -76.1510 66 -76.9827 67 -76.5062 68 -76.4643 69 -76.1341 70 -76.6503 71 -76.0797 72 -76.4090 73 -76.0643 74 -76.5903 75 -76.3010 76 -76.8249 77 -76.3161 78 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----------------------------------------------------------------------------------- 1.24038 1.25116 9.04017 0.034153 0.097422 0.020423 3.63426 1.19171 7.19257 -0.078483 -0.055565 -0.097577 2.93004 0.84795 14.24709 -0.016443 0.000969 -0.042456 0.97123 3.85722 3.50329 -0.011157 -0.027227 -0.042205 0.90298 3.70573 10.83359 -0.086355 0.520499 -0.607914 3.41744 3.59745 5.35298 -0.004513 0.012043 -0.097995 3.35634 3.36487 12.56139 0.002872 -0.003779 0.013812 1.24822 6.13428 8.94548 -0.102492 -0.188242 0.219143 3.69168 6.06675 7.18110 -0.040318 0.005218 0.022661 3.27431 5.74481 14.50503 0.080597 -0.014240 0.049308 1.09875 8.71490 3.43082 -0.001804 -0.012377 -0.057115 0.85291 8.51974 10.85694 0.485256 -0.339748 -0.009821 3.49687 8.47842 5.34982 -0.014330 -0.036255 -0.102350 3.37834 8.15332 12.63834 0.008811 -0.004390 -0.012595 6.08082 1.67149 9.05690 0.022161 -0.048033 -0.239015 8.46497 0.94761 7.21716 0.066973 -0.031656 -0.134804 7.92924 1.19599 14.45357 0.065830 -0.004852 0.007692 5.80672 3.57953 3.47663 0.043333 -0.015085 -0.030454 5.83939 4.12208 10.79654 -0.268191 0.866122 -0.225628 8.24510 3.37049 5.37307 0.017561 0.063347 -0.101447 8.16716 3.44764 12.55522 0.026523 0.040074 0.016531 6.15272 6.59847 9.01979 -0.059106 -0.090084 0.092973 8.52731 5.87548 7.14392 0.067733 0.015936 0.006243 8.00307 6.39028 15.22100 -0.014463 -0.036493 -0.007955 5.87792 8.45681 3.45466 0.041672 -0.007171 -0.020407 5.74215 8.99612 10.84903 0.391741 -0.653950 0.599515 8.34349 8.26946 5.30158 -0.000456 0.009931 -0.124805 8.20128 8.34974 12.75760 0.039591 0.065545 -0.009753 9.41630 3.77333 15.24898 0.009528 -0.028168 -0.025577 5.27911 2.07219 15.18143 0.055180 0.034417 -0.006718 5.59772 4.94884 16.25746 0.202886 -0.021320 -0.046000 0.68906 0.15158 2.41805 -0.010547 -0.018656 0.026766 0.78567 0.28331 10.26951 -0.086379 -0.045633 0.049382 2.92915 2.34931 6.28508 0.005769 0.002204 0.045008 2.92078 1.81005 12.92187 -0.046960 0.010464 -0.032623 1.49618 2.62137 2.51760 0.004414 0.040284 0.017332 1.51343 2.69829 9.71899 -0.026672 -0.170026 -0.065766 4.06631 4.77389 6.27283 0.022501 -0.067626 -0.001285 3.49820 4.24528 13.93421 -0.003653 0.039757 0.031319 4.52441 3.01355 4.30959 0.028761 -0.022388 0.021271 4.36128 3.65678 11.25752 -0.481518 -0.667851 1.178955 2.16173 4.24702 4.55125 -0.035653 0.020080 0.028269 1.92832 3.96657 12.02808 0.022875 0.005183 0.003743 2.59657 0.68791 8.34404 0.014825 -0.004783 -0.000472 1.45244 0.69244 14.91278 -0.012220 -0.023461 -0.005200 0.12807 1.41329 7.87155 -0.025662 0.023468 -0.004341 8.72417 2.25990 15.43513 -0.026936 -0.005696 -0.007462 0.48642 5.07362 2.56712 -0.004521 -0.018690 0.030978 0.68239 5.13945 10.10047 -0.279920 0.154665 -0.457931 2.99592 7.23511 6.28094 -0.013178 0.045846 0.000438 3.77724 6.71292 13.27526 -0.071993 -0.030558 0.016516 1.60715 7.43449 2.49554 0.003282 0.004771 0.028503 1.39514 7.58721 9.65202 -0.059899 0.125122 -0.033670 4.10124 9.67208 6.28252 0.020720 -0.020337 0.034306 3.65727 9.20198 13.84618 -0.028043 -0.004424 -0.005922 4.63566 7.89038 4.34491 0.010116 0.003605 0.040637 4.27747 8.48321 11.32740 0.201682 -0.059269 -0.048426 2.26703 9.11407 4.49902 -0.012559 0.025133 0.042156 1.82670 8.35926 12.16417 -0.006198 -0.000407 0.022339 2.69151 5.62938 8.39388 0.064704 0.017538 -0.062787 0.27148 6.26216 7.65740 -0.014401 0.058766 -0.075788 9.01544 5.24426 15.91955 0.061967 -0.099911 0.033339 5.42859 9.62889 2.44543 0.011786 -0.014014 0.019682 5.59987 0.78541 10.34024 0.072105 -0.059352 0.256878 7.95691 1.90265 6.00586 -0.025706 0.018824 0.051136 7.65226 1.96568 13.03129 -0.003008 0.007112 0.006958 6.33020 2.31104 2.53359 -0.014578 0.026425 0.014820 6.41125 3.16724 9.60722 0.083292 -0.050992 0.207986 8.55761 4.33848 6.64003 -0.013073 -0.086084 -0.024756 9.00116 4.17941 13.72265 0.039559 0.000417 0.014701 9.49345 3.21236 4.35201 0.046004 -0.033213 0.011411 9.21417 3.18482 11.40914 1.094890 -0.318830 -1.744200 6.97112 3.95283 4.55476 -0.038343 0.012814 0.023497 6.87366 4.24991 12.05023 0.023326 -0.013917 0.006262 7.38561 0.95345 8.42688 -0.094251 0.027169 0.092417 6.50364 0.94766 15.23735 0.055089 -0.102719 -0.019132 4.94423 1.81539 7.91366 0.082188 0.017034 0.099538 3.82274 1.44295 15.49392 -0.080932 0.018104 0.014480 5.39188 4.76836 2.47371 -0.006553 -0.005741 -0.001419 5.71996 5.64559 10.25988 -0.202057 0.061456 -0.334189 8.04192 6.78240 5.88734 -0.033670 0.037587 0.012404 8.22199 7.01141 13.70769 0.063395 0.025450 -0.121980 6.37031 7.17392 2.51569 0.011793 0.021212 0.020652 6.31022 8.09821 9.62411 -0.005261 0.134257 -0.029871 8.65981 9.20799 6.59356 0.012415 -0.017259 0.032735 8.64202 9.54600 13.90918 0.024540 -0.012805 -0.025706 9.59077 8.13619 4.28109 0.057954 -0.027693 0.028686 9.11864 8.07752 11.38299 -0.655024 0.503695 1.593560 7.07350 8.86620 4.48648 -0.047859 0.039309 0.009015 6.75230 8.83529 12.16475 -0.017683 -0.018819 -0.026824 7.55532 6.06459 8.42570 -0.027468 -0.005656 0.007176 6.59187 5.58301 15.12767 -0.026839 -0.077914 -0.143926 5.06044 6.64361 7.82687 0.015532 0.023855 -0.034618 4.17743 5.70356 15.90794 -0.020507 -0.017095 -0.016396 5.52364 3.31880 16.17334 0.091262 0.068726 -0.088817 5.26338 2.56378 13.60698 -0.087997 -0.044059 -0.109995 8.07062 7.56491 16.35776 -0.059950 -0.045199 0.007422 1.19630 3.55879 15.75918 0.009506 0.013339 -0.008583 1.78785 6.32350 14.84659 0.077533 -0.091985 0.063196 6.20442 5.19786 17.77249 -0.107109 0.208465 -0.165845 3.91691 6.43376 18.56185 -0.213798 0.195750 0.534719 0.99677 1.09538 2.51430 0.003714 -0.015423 -0.014799 1.93781 2.90544 1.70088 0.007906 -0.015443 -0.007374 0.92650 5.96792 2.56807 0.010638 0.011088 -0.013014 2.03831 7.68318 1.66149 0.000878 -0.016581 0.001132 5.76374 0.82128 2.53251 0.003632 -0.014709 -0.029328 6.70644 2.57656 1.67841 0.000263 -0.011816 0.000308 5.76637 5.69054 2.53888 0.013867 0.018082 -0.012999 6.75992 7.42664 1.66255 0.004074 -0.020034 0.001796 6.00271 2.19358 13.07580 0.012173 -0.026729 -0.051276 0.76748 0.12922 14.50089 -0.010456 -0.001734 0.003915 7.49578 8.34431 16.28015 -0.002637 -0.035117 -0.024509 1.45866 2.61658 15.80890 0.011370 -0.004391 0.001889 1.26418 5.94277 15.57655 0.147697 0.033641 0.058697 7.17662 5.23630 17.85384 -0.203337 0.079015 -0.027979 4.80047 6.05526 18.73833 -0.125941 0.103219 -0.016731 3.85724 6.42955 17.58985 -0.143338 0.069216 0.041907 ----------------------------------------------------------------------------------- total drift: 0.021794 0.066921 -0.019221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8844475259 eV energy without entropy= -846.8960433945 energy(sigma->0) = -846.88831282 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.989 0.505 2.125 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.473 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.960 0.485 2.066 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.622 0.981 0.512 2.115 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.519 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.949 0.473 2.041 25 0.629 0.982 0.500 2.112 26 0.615 0.964 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.901 0.440 1.943 29 0.624 0.957 0.475 2.056 30 0.630 0.985 0.502 2.117 31 0.623 0.964 0.485 2.072 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.971 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.985 0.006 4.225 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.991 0.007 4.239 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.232 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.196 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.957 0.007 4.205 77 1.231 3.005 0.005 4.241 78 1.244 2.972 0.008 4.224 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.978 0.005 4.212 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.960 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.987 0.006 4.233 93 1.231 3.007 0.005 4.242 94 1.236 2.971 0.006 4.212 95 1.234 2.995 0.005 4.235 96 1.244 2.987 0.010 4.241 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.242 2.962 0.010 4.214 100 1.240 2.962 0.010 4.211 101 1.248 2.944 0.015 4.207 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.154 0.006 0.000 0.161 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.12 239.35 16.13 363.60 total amount of memory used by VASP MPI-rank0 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1071.317 User time (sec): 880.380 System time (sec): 190.938 Elapsed time (sec): 1072.043 Maximum memory used (kb): 946144. Average memory used (kb): N/A Minor page faults: 310447 Major page faults: 0 Voluntary context switches: 22931