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 14:37:48 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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.374 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 1.65 4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.114 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 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.837 0.540- 51 1.62 57 1.62 55 1.63 59 1.64 15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.820 0.655 0.650- 92 1.63 97 1.63 82 1.65 62 1.68 25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.571 0.510 0.694- 92 1.63 95 1.64 100 1.64 94 1.65 32 0.072 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.029 0.438- 12 1.62 1 1.63 34 0.302 0.241 0.268- 2 1.63 6 1.63 35 0.299 0.186 0.552- 3 1.64 7 1.66 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.595- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.150 0.070 0.637- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.659- 17 1.65 29 1.67 48 0.051 0.520 0.110- 104 1.00 4 1.61 49 0.071 0.527 0.431- 5 1.63 8 1.63 50 0.308 0.742 0.268- 9 1.63 13 1.63 51 0.386 0.689 0.567- 14 1.62 10 1.64 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.945 0.591- 3 1.62 14 1.63 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 26 1.62 14 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.859 0.519- 14 1.64 12 1.64 60 0.277 0.577 0.358- 8 1.63 9 1.63 61 0.029 0.642 0.327- 23 1.62 8 1.62 62 0.922 0.536 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 17 1.64 21 1.64 67 0.651 0.237 0.108- 107 0.97 18 1.67 68 0.659 0.325 0.410- 15 1.63 19 1.63 69 0.879 0.445 0.283- 23 1.62 20 1.62 70 0.925 0.428 0.586- 21 1.61 29 1.63 71 0.975 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.706 0.436 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.661- 30 1.62 3 1.65 79 0.554 0.489 0.106- 108 1.00 18 1.61 80 0.588 0.579 0.438- 19 1.62 22 1.62 81 0.826 0.696 0.251- 23 1.62 27 1.63 82 0.845 0.718 0.585- 28 1.64 24 1.65 83 0.655 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.890 0.944 0.281- 16 1.62 27 1.63 86 0.888 0.979 0.594- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.67 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.67 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.673 0.575 0.645- 31 1.63 24 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.423 0.585 0.680- 31 1.65 10 1.66 95 0.571 0.343 0.689- 30 1.62 31 1.64 96 0.540 0.261 0.580- 110 0.98 30 1.65 97 0.827 0.776 0.698- 112 0.97 24 1.63 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.181 0.646 0.633- 114 0.97 10 1.63 100 0.622 0.544 0.759- 115 0.97 31 1.64 101 0.382 0.681 0.796- 117 0.97 116 0.99 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.616 0.224 0.557- 96 0.98 111 0.080 0.012 0.619- 45 0.98 112 0.768 0.855 0.695- 97 0.97 113 0.150 0.269 0.676- 98 0.98 114 0.130 0.609 0.666- 99 0.97 115 0.720 0.536 0.766- 100 0.97 116 0.471 0.632 0.800- 101 0.99 117 0.369 0.680 0.755- 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) 0.128209070 0.127878220 0.385805960 0.373878220 0.121776770 0.306941700 0.301444770 0.087249840 0.608228230 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345627690 0.344903740 0.536208730 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.334487560 0.588942620 0.619216250 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347595620 0.836773440 0.539503710 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814508210 0.121735740 0.616701510 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839230260 0.353391500 0.535879450 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.819740590 0.655056880 0.649569440 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842543870 0.856188660 0.544463530 0.965943200 0.386405330 0.651062550 0.543065780 0.213585850 0.647605660 0.571250750 0.510312730 0.693521730 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.298635030 0.185767710 0.551637370 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360663720 0.435128350 0.594942090 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199154500 0.407212800 0.513286710 0.267386660 0.070075480 0.356091680 0.150341660 0.069826110 0.637084730 0.014060210 0.144516440 0.335923740 0.895959940 0.230512000 0.658768490 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386477850 0.688923950 0.567038090 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376614740 0.944750210 0.591030430 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.188324540 0.858678180 0.519223200 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.921749710 0.536065510 0.679730870 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785875540 0.201342310 0.556165040 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.925012930 0.427939690 0.585740570 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706448270 0.435530110 0.514280320 0.758857240 0.097326340 0.359627710 0.667693380 0.096730900 0.650034050 0.508313220 0.185781620 0.337721450 0.393109180 0.150090850 0.661283420 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.844507140 0.718425640 0.584864680 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.887837660 0.978895340 0.593509150 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693798890 0.906028800 0.519107110 0.776272950 0.621851440 0.359577360 0.672872950 0.575315370 0.645252130 0.520238550 0.681272050 0.334016810 0.423240020 0.585483160 0.679668570 0.571126620 0.342698720 0.689293160 0.539504430 0.261105910 0.579901610 0.827316510 0.775664420 0.697970610 0.122155460 0.365773770 0.673430840 0.181192830 0.646420270 0.633454770 0.622276120 0.544141710 0.758662510 0.382239830 0.680712310 0.795598540 0.103209170 0.111891680 0.107252070 0.199782210 0.297647160 0.072531480 0.095997370 0.611930840 0.109547030 0.210096160 0.787957310 0.070850130 0.592413900 0.083762460 0.108029380 0.689157360 0.263895470 0.071572350 0.592684210 0.583464760 0.108301390 0.694646070 0.761629530 0.070895660 0.616273860 0.224275130 0.557345010 0.080032940 0.012379020 0.619342260 0.768073560 0.855353890 0.694612610 0.150380690 0.269450080 0.675676360 0.130401080 0.609329940 0.665709590 0.720361890 0.536293070 0.765779070 0.470832570 0.631516430 0.799554650 0.369270810 0.680457690 0.754596680 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) 0.12820907 0.12787822 0.38580596 0.37387822 0.12177677 0.30694170 0.30144477 0.08724984 0.60822823 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34562769 0.34490374 0.53620873 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33448756 0.58894262 0.61921625 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34759562 0.83677344 0.53950371 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81450821 0.12173574 0.61670151 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83923026 0.35339150 0.53587945 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81974059 0.65505688 0.64956944 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84254387 0.85618866 0.54446353 0.96594320 0.38640533 0.65106255 0.54306578 0.21358585 0.64760566 0.57125075 0.51031273 0.69352173 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29863503 0.18576771 0.55163737 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36066372 0.43512835 0.59494209 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19915450 0.40721280 0.51328671 0.26738666 0.07007548 0.35609168 0.15034166 0.06982611 0.63708473 0.01406021 0.14451644 0.33592374 0.89595994 0.23051200 0.65876849 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38647785 0.68892395 0.56703809 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37661474 0.94475021 0.59103043 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18832454 0.85867818 0.51922320 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92174971 0.53606551 0.67973087 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78587554 0.20134231 0.55616504 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92501293 0.42793969 0.58574057 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70644827 0.43553011 0.51428032 0.75885724 0.09732634 0.35962771 0.66769338 0.09673090 0.65003405 0.50831322 0.18578162 0.33772145 0.39310918 0.15009085 0.66128342 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84450714 0.71842564 0.58486468 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88783766 0.97889534 0.59350915 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69379889 0.90602880 0.51910711 0.77627295 0.62185144 0.35957736 0.67287295 0.57531537 0.64525213 0.52023855 0.68127205 0.33401681 0.42324002 0.58548316 0.67966857 0.57112662 0.34269872 0.68929316 0.53950443 0.26110591 0.57990161 0.82731651 0.77566442 0.69797061 0.12215546 0.36577377 0.67343084 0.18119283 0.64642027 0.63345477 0.62227612 0.54414171 0.75866251 0.38223983 0.68071231 0.79559854 0.10320917 0.11189168 0.10725207 0.19978221 0.29764716 0.07253148 0.09599737 0.61193084 0.10954703 0.21009616 0.78795731 0.07085013 0.59241390 0.08376246 0.10802938 0.68915736 0.26389547 0.07157235 0.59268421 0.58346476 0.10830139 0.69464607 0.76162953 0.07089566 0.61627386 0.22427513 0.55734501 0.08003294 0.01237902 0.61934226 0.76807356 0.85535389 0.69461261 0.15038069 0.26945008 0.67567636 0.13040108 0.60932994 0.66570959 0.72036189 0.53629307 0.76577907 0.47083257 0.63151643 0.79955465 0.36927081 0.68045769 0.75459668 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.93737430 0.85019036 14.24937634 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36790681 3.36085241 12.56212654 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.25935382 5.73884535 14.50680016 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38708295 8.15378817 12.63932028 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93682864 1.18623201 14.44788563 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17772821 3.44355986 12.55441227 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.98781463 6.38308386 15.21790498 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21001708 8.34297628 12.75551735 9.41245964 3.76525719 15.25288508 5.29180674 2.08124887 15.17189817 5.56645011 4.97265054 16.24760516 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.90999530 1.81018001 12.92358378 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.51442270 4.24002988 13.93811290 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94062518 3.96801183 12.02511679 2.60550118 0.68283790 8.34240193 1.46497724 0.68040796 14.92541719 0.13700719 1.40821444 7.86991389 8.73052036 2.24618269 15.43341738 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76596384 6.71309542 13.28438692 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.66985454 9.20594837 13.84647178 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83509458 8.36723496 12.16419498 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98182413 5.22359387 15.92451731 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65782274 1.96194390 13.02965658 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.01362199 4.16998128 13.72254264 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88385801 4.24394476 12.04839477 7.39454778 0.94837900 8.42524291 6.50621796 0.94257684 15.22878971 4.95316668 1.81031556 7.91203006 3.83058164 1.46253327 15.49233635 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.22914781 7.00056933 13.70202257 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.65137427 9.53866944 13.90454244 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76059840 8.82863456 12.16147526 7.56425203 6.05951942 8.42406333 6.55668934 5.60605707 15.11676042 5.06937091 6.63853286 7.82523894 4.12418619 5.70513527 15.92305776 5.56524055 3.33936599 16.14853958 5.25710381 2.54429954 13.58574935 8.06163681 7.55832232 16.35183210 1.19032189 3.56421666 15.77692222 1.76560092 6.29892597 14.84037565 6.06365764 5.30229095 17.77370251 3.72466722 6.63307858 18.63902800 1.00570318 1.09030834 2.51266718 1.94674178 2.90036917 1.69924430 0.93542909 5.96284992 2.56643276 2.04724421 7.67810817 1.65985417 5.77267061 0.81620821 2.53087775 6.71536985 2.57148191 1.67677411 5.77530460 5.68546733 2.53725031 6.76885359 7.42156186 1.66092084 6.00516970 2.18540863 13.05730054 0.77986658 0.12062513 14.50975228 7.48435455 8.33484202 16.27316195 1.46535757 2.62560780 15.82952955 1.27066985 5.93750592 15.59603125 7.01943677 5.22581129 17.94042700 4.58794323 6.15369818 18.73171048 3.59829294 6.63059748 17.67844955 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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 1346 Maximum index for augmentation-charges 1358 (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) : 0.4233497E+04 (-0.2386518E+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 = 46013.30167188 -Hartree energ DENC = -76118.30982688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94680535 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00882541 eigenvalues EBANDS = -1934.51050039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.49689178 eV energy without entropy = 4233.48806637 energy(sigma->0) = 4233.49394998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663942E+04 (-0.4562707E+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 = 46013.30167188 -Hartree energ DENC = -76118.30982688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94680535 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02209066 eigenvalues EBANDS = -6598.46536167 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.44470425 eV energy without entropy = -430.46679491 energy(sigma->0) = -430.45206780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128941E+03 (-0.5106868E+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 = 46013.30167188 -Hartree energ DENC = -76118.30982688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94680535 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01190200 eigenvalues EBANDS = -7111.34925263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.33878387 eV energy without entropy = -943.35068587 energy(sigma->0) = -943.34275120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1219847E+02 (-0.1215323E+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 = 46013.30167188 -Hartree energ DENC = -76118.30982688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94680535 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01185424 eigenvalues EBANDS = -7123.54767452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.53725352 eV energy without entropy = -955.54910776 energy(sigma->0) = -955.54120493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4008904E+00 (-0.4003555E+00) number of electron 559.9999789 magnetization augmentation part 51.8847315 magnetization Broyden mixing: rms(total) = 0.81240E+01 rms(broyden)= 0.81184E+01 rms(prec ) = 0.84355E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -76118.30982688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94680535 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01184407 eigenvalues EBANDS = -7123.94855477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.93814394 eV energy without entropy = -955.94998800 energy(sigma->0) = -955.94209196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080188E+03 (-0.4706224E+02) number of electron 559.9999826 magnetization augmentation part 42.2444632 magnetization Broyden mixing: rms(total) = 0.37634E+01 rms(broyden)= 0.37610E+01 rms(prec ) = 0.37960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77421.72554857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.88956116 PAW double counting = 45913.59376129 -45516.95741990 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5772.75013688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.91934421 eV energy without entropy = -847.93094003 energy(sigma->0) = -847.92320948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4628481E+00 (-0.1441740E+01) number of electron 559.9999827 magnetization augmentation part 41.5654219 magnetization Broyden mixing: rms(total) = 0.14615E+01 rms(broyden)= 0.14612E+01 rms(prec ) = 0.14894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 1.2790 1.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77629.02555700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.04585004 PAW double counting = 65581.53686090 -65184.57260617 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.47148260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.45649612 eV energy without entropy = -847.46809196 energy(sigma->0) = -847.46036140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3351142E+00 (-0.9580588E-01) number of electron 559.9999826 magnetization augmentation part 41.7779594 magnetization Broyden mixing: rms(total) = 0.59282E+00 rms(broyden)= 0.59281E+00 rms(prec ) = 0.61008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 1.0865 1.0865 2.5005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77725.04043528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.01262243 PAW double counting = 75626.98602559 -75230.08119702 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.02883635 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12138192 eV energy without entropy = -847.13297776 energy(sigma->0) = -847.12524720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4665012E-01 (-0.4083794E-01) number of electron 559.9999826 magnetization augmentation part 41.7038134 magnetization Broyden mixing: rms(total) = 0.85487E-01 rms(broyden)= 0.85443E-01 rms(prec ) = 0.96049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 2.5213 1.0376 1.0376 1.4047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77848.06959002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.91530486 PAW double counting = 83464.24848819 -83067.91694646 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.28242708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07473179 eV energy without entropy = -847.08632764 energy(sigma->0) = -847.07859708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.7055247E-02 (-0.7305594E-02) number of electron 559.9999827 magnetization augmentation part 41.6602497 magnetization Broyden mixing: rms(total) = 0.59468E-01 rms(broyden)= 0.59438E-01 rms(prec ) = 0.67652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.5536 1.6550 1.0266 1.0266 0.6461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77870.91749007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47124345 PAW double counting = 83030.87527616 -82634.50779169 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.03346362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08178704 eV energy without entropy = -847.09338289 energy(sigma->0) = -847.08565232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1020512E-03 (-0.6650554E-03) number of electron 559.9999827 magnetization augmentation part 41.6738309 magnetization Broyden mixing: rms(total) = 0.33951E-01 rms(broyden)= 0.33948E-01 rms(prec ) = 0.42746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.5025 2.2434 1.0330 1.0330 1.0120 1.0120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77881.21253040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57169367 PAW double counting = 82822.70801456 -82426.25988111 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.91962453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08188909 eV energy without entropy = -847.09348494 energy(sigma->0) = -847.08575438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1590379E-02 (-0.7050164E-03) number of electron 559.9999827 magnetization augmentation part 41.6741640 magnetization Broyden mixing: rms(total) = 0.11858E-01 rms(broyden)= 0.11846E-01 rms(prec ) = 0.20928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.9484 2.5213 1.1462 1.1462 0.9033 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77897.88905925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71320490 PAW double counting = 82499.51487715 -82103.00059774 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.45234326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08347947 eV energy without entropy = -847.09507532 energy(sigma->0) = -847.08734475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3559917E-02 (-0.4446635E-03) number of electron 559.9999827 magnetization augmentation part 41.6793955 magnetization Broyden mixing: rms(total) = 0.13529E-01 rms(broyden)= 0.13523E-01 rms(prec ) = 0.17647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 3.1309 2.5421 1.1391 1.1391 1.1476 1.1476 0.8918 0.8918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77910.25088736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78228458 PAW double counting = 82399.62163199 -82003.05792734 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5305.21257998 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08703939 eV energy without entropy = -847.09863524 energy(sigma->0) = -847.09090467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4217130E-02 (-0.2952973E-03) number of electron 559.9999827 magnetization augmentation part 41.6791029 magnetization Broyden mixing: rms(total) = 0.94370E-02 rms(broyden)= 0.94285E-02 rms(prec ) = 0.12268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5886 3.4566 2.4588 2.1424 1.1360 1.1360 0.9044 1.0313 1.0160 1.0160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77917.45094048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80684038 PAW double counting = 82448.23752510 -82051.67261672 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.04250353 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09125652 eV energy without entropy = -847.10285237 energy(sigma->0) = -847.09512180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4785595E-02 (-0.1164780E-03) number of electron 559.9999827 magnetization augmentation part 41.6767144 magnetization Broyden mixing: rms(total) = 0.34646E-02 rms(broyden)= 0.34584E-02 rms(prec ) = 0.53914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7074 4.7963 2.7593 2.4933 1.0891 1.0891 1.0760 1.0760 0.9076 0.9076 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77925.47925270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84134156 PAW double counting = 82543.83964712 -82147.28370340 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5290.04451342 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09604211 eV energy without entropy = -847.10763796 energy(sigma->0) = -847.09990740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2384763E-02 (-0.4219185E-04) number of electron 559.9999827 magnetization augmentation part 41.6755705 magnetization Broyden mixing: rms(total) = 0.37176E-02 rms(broyden)= 0.37163E-02 rms(prec ) = 0.43907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7170 5.3302 2.8278 2.4717 1.0342 1.0342 1.2159 1.0223 1.0223 1.1144 0.9463 0.8676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77929.77537061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84600181 PAW double counting = 82563.63726281 -82167.08513147 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.75162814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09842688 eV energy without entropy = -847.11002273 energy(sigma->0) = -847.10229216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1081871E-02 (-0.2118919E-04) number of electron 559.9999827 magnetization augmentation part 41.6756861 magnetization Broyden mixing: rms(total) = 0.25236E-02 rms(broyden)= 0.25218E-02 rms(prec ) = 0.29932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7159 5.6346 2.8193 2.4622 1.2776 1.2776 1.0047 1.0047 1.2932 1.0550 1.0550 0.8533 0.8533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77930.89739947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84061321 PAW double counting = 82547.57524951 -82151.02379287 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.62461784 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09950875 eV energy without entropy = -847.11110460 energy(sigma->0) = -847.10337403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2472 total energy-change (2. order) :-0.7017134E-03 (-0.3073331E-05) number of electron 559.9999827 magnetization augmentation part 41.6759955 magnetization Broyden mixing: rms(total) = 0.13349E-02 rms(broyden)= 0.13346E-02 rms(prec ) = 0.17159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8599 6.8080 3.1938 2.5003 2.5003 0.9715 0.9715 1.1776 1.1776 0.8745 1.0261 1.0261 0.9754 0.9754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77931.56571147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83737487 PAW double counting = 82537.30284007 -82140.75181133 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.95334132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10021046 eV energy without entropy = -847.11180631 energy(sigma->0) = -847.10407574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5654939E-03 (-0.3901698E-05) number of electron 559.9999827 magnetization augmentation part 41.6762868 magnetization Broyden mixing: rms(total) = 0.70107E-03 rms(broyden)= 0.70036E-03 rms(prec ) = 0.85809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8551 7.0613 3.4089 2.6061 2.4857 0.9908 0.9908 1.2290 1.2290 1.0251 1.0251 0.8681 0.8681 1.0920 1.0920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77932.28782517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83486917 PAW double counting = 82530.36840065 -82133.81819067 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.22846866 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10077596 eV energy without entropy = -847.11237180 energy(sigma->0) = -847.10464124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.1038370E-03 (-0.3010171E-05) number of electron 559.9999827 magnetization augmentation part 41.6760366 magnetization Broyden mixing: rms(total) = 0.63126E-03 rms(broyden)= 0.63016E-03 rms(prec ) = 0.71089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8155 7.3007 3.5479 2.8084 2.4797 1.2547 1.2547 0.9873 0.9873 1.1645 1.0881 0.9193 0.9193 0.9637 0.8187 0.7375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77932.44662364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83749423 PAW double counting = 82531.82423914 -82135.27389811 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.07253014 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10087979 eV energy without entropy = -847.11247564 energy(sigma->0) = -847.10474508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3772708E-04 (-0.3282872E-06) number of electron 559.9999827 magnetization augmentation part 41.6761709 magnetization Broyden mixing: rms(total) = 0.56165E-03 rms(broyden)= 0.56161E-03 rms(prec ) = 0.61034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8234 7.3831 3.7514 2.8137 2.4517 1.6797 1.2218 1.2218 1.0548 1.0548 0.8626 0.8820 0.8820 0.9702 0.9702 0.9876 0.9876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77932.50340085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83736608 PAW double counting = 82531.10548014 -82134.55405669 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.01674492 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10091752 eV energy without entropy = -847.11251337 energy(sigma->0) = -847.10478280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2091942E-04 (-0.2026811E-06) number of electron 559.9999827 magnetization augmentation part 41.6762132 magnetization Broyden mixing: rms(total) = 0.25480E-03 rms(broyden)= 0.25469E-03 rms(prec ) = 0.29088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9050 7.8148 4.6941 2.9410 2.4969 2.2462 0.9939 0.9939 1.2093 1.2093 0.9826 0.9826 1.0192 1.0192 1.0582 1.0136 0.8547 0.8547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77932.55395701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83787267 PAW double counting = 82533.41144143 -82136.85944287 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.96729139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10093844 eV energy without entropy = -847.11253429 energy(sigma->0) = -847.10480372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8601201E-05 (-0.1570034E-06) number of electron 559.9999827 magnetization augmentation part 41.6762132 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46013.30167188 -Hartree energ DENC = -77932.62174567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83872573 PAW double counting = 82533.99790652 -82137.44567302 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.90059932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.10094704 eV energy without entropy = -847.11254289 energy(sigma->0) = -847.10481232 -------------------------------------------------------------------------------------------------------- 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 -90.3298 2 -90.3105 3 -90.2478 4 -89.9519 5 -90.0871 6 -90.2247 7 -90.4394 8 -90.1877 9 -90.2495 10 -90.2427 11 -89.9230 12 -90.4621 13 -90.2114 14 -90.3883 15 -90.4735 16 -90.2925 17 -91.2179 18 -89.9670 19 -90.4216 20 -90.1964 21 -90.5012 22 -90.2579 23 -90.1799 24 -90.6985 25 -89.9447 26 -90.6071 27 -90.1896 28 -91.2239 29 -90.8234 30 -90.6792 31 -90.5556 32 -75.4358 33 -76.3517 34 -76.1587 35 -76.0132 36 -76.4504 37 -76.1417 38 -76.1494 39 -75.9557 40 -76.0622 41 -76.2678 42 -76.0706 43 -75.7248 44 -76.2101 45 -76.3358 46 -76.2126 47 -76.7793 48 -75.4649 49 -75.9889 50 -76.1081 51 -76.2106 52 -76.4154 53 -76.2031 54 -76.1662 55 -76.2141 56 -76.0491 57 -76.3632 58 -76.0496 59 -76.3606 60 -76.1286 61 -76.0789 62 -76.5593 63 -75.4662 64 -76.5328 65 -76.1409 66 -76.9691 67 -76.5044 68 -76.4505 69 -76.1236 70 -76.6409 71 -76.0729 72 -76.3966 73 -76.0577 74 -76.5803 75 -76.2879 76 -76.8084 77 -76.3036 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.030000 0.090351 0.043546 3.64319 1.18663 7.19093 -0.077942 -0.052834 -0.089297 2.93737 0.85019 14.24938 -0.009011 0.002551 -0.004709 0.98016 3.85214 3.50165 -0.002511 -0.024177 -0.039648 0.91191 3.70066 10.83196 -0.004878 0.541729 -0.547604 3.42637 3.59238 5.35134 -0.006161 0.015375 -0.093166 3.36791 3.36085 12.56213 -0.062419 -0.020404 0.030751 1.25716 6.12920 8.94385 -0.105812 -0.201900 0.230564 3.70061 6.06168 7.17946 -0.044209 -0.001255 0.033141 3.25935 5.73885 14.50680 0.036730 -0.060526 -0.036796 1.10768 8.70983 3.42919 -0.002156 -0.006876 -0.050699 0.86185 8.51466 10.85531 0.482090 -0.303654 0.002918 3.50580 8.47334 5.34819 -0.025660 -0.028566 -0.096402 3.38708 8.15379 12.63932 -0.053015 0.068582 0.010194 6.08976 1.66641 9.05526 0.028766 -0.051779 -0.238113 8.47391 0.94253 7.21552 0.070873 -0.038911 -0.125655 7.93683 1.18623 14.44789 0.003358 0.019400 0.043751 5.81565 3.57445 3.47499 0.049757 -0.007661 -0.024617 5.84833 4.11701 10.79491 -0.263688 0.865610 -0.217461 8.25403 3.36542 5.37144 0.011902 0.064661 -0.100197 8.17773 3.44356 12.55441 0.010654 -0.006223 0.010472 6.16166 6.59339 9.01815 -0.054576 -0.085299 0.092142 8.53625 5.87040 7.14229 0.066306 0.021686 0.012016 7.98781 6.38308 15.21790 -0.009464 -0.061990 -0.052797 5.88685 8.45173 3.45303 0.041152 0.001452 -0.012595 5.75108 8.99104 10.84739 0.391103 -0.649486 0.582398 8.35242 8.26439 5.29994 0.009312 0.011490 -0.123227 8.21002 8.34298 12.75552 0.024635 0.006441 -0.022522 9.41246 3.76526 15.25289 0.019716 -0.057873 0.003584 5.29181 2.08125 15.17190 0.036408 0.006204 -0.050861 5.56645 4.97265 16.24761 -0.305488 0.152242 -0.214218 0.69799 0.14651 2.41642 -0.012543 -0.017340 0.024682 0.79461 0.27824 10.26788 -0.097056 -0.032760 0.020663 2.93808 2.34424 6.28344 0.006527 0.003928 0.041405 2.91000 1.81018 12.92358 -0.029656 0.025595 -0.034222 1.50512 2.61629 2.51596 0.002440 0.039140 0.015003 1.52236 2.69321 9.71735 -0.028580 -0.169105 -0.063919 4.07524 4.76882 6.27120 0.021926 -0.068362 -0.003151 3.51442 4.24003 13.93811 -0.037688 0.063522 -0.032921 4.53334 3.00847 4.30796 0.030736 -0.021656 0.016142 4.37021 3.65170 11.25589 -0.464805 -0.658726 1.157677 2.17067 4.24195 4.54961 -0.035901 0.019853 0.024476 1.94063 3.96801 12.02512 0.015245 -0.003610 -0.017173 2.60550 0.68284 8.34240 0.018933 -0.004978 -0.006653 1.46498 0.68041 14.92542 0.013540 -0.005056 -0.003284 0.13701 1.40821 7.86991 -0.030783 0.023957 -0.011726 8.73052 2.24618 15.43342 -0.006713 0.013168 -0.013200 0.49536 5.06854 2.56549 -0.005970 -0.018826 0.027813 0.69133 5.13438 10.09884 -0.290296 0.163685 -0.474525 3.00486 7.23003 6.27931 -0.012254 0.048194 -0.003237 3.76596 6.71310 13.28439 -0.056256 -0.039767 -0.028002 1.61609 7.42942 2.49391 0.004128 0.005632 0.026882 1.40408 7.58213 9.65039 -0.055378 0.124459 -0.017352 4.11017 9.66701 6.28089 0.020545 -0.021150 0.030477 3.66985 9.20595 13.84647 -0.024324 -0.002925 -0.028283 4.64460 7.88531 4.34328 0.011013 0.003674 0.038116 4.28641 8.47814 11.32577 0.176345 -0.089463 0.005248 2.27596 9.10900 4.49739 -0.010759 0.024577 0.040011 1.83509 8.36723 12.16419 0.028725 -0.031672 0.024773 2.70045 5.62431 8.39224 0.067847 0.016870 -0.066993 0.28041 6.25708 7.65577 -0.017219 0.059639 -0.080767 8.98182 5.22359 15.92452 -0.019008 -0.028246 0.012978 5.43753 9.62382 2.44379 0.011110 -0.012610 0.017915 5.60880 0.78033 10.33861 0.068205 -0.059350 0.256659 7.96584 1.89758 6.00423 -0.025322 0.020716 0.047005 7.65782 1.96194 13.02966 0.005715 0.020918 -0.005791 6.33914 2.30596 2.53196 -0.011635 0.025431 0.010932 6.42018 3.16217 9.60558 0.083351 -0.051736 0.206743 8.56655 4.33340 6.63840 -0.012131 -0.087436 -0.027937 9.01362 4.16998 13.72254 0.030966 0.009500 0.006776 9.50238 3.20729 4.35038 0.047845 -0.033582 0.008120 9.22310 3.17975 11.40751 1.107205 -0.321408 -1.746475 6.98005 3.94776 4.55312 -0.040381 0.011537 0.019765 6.88386 4.24394 12.04839 0.002317 0.004325 0.005241 7.39455 0.94838 8.42524 -0.094778 0.026108 0.089624 6.50622 0.94258 15.22879 0.052028 -0.032237 -0.023448 4.95317 1.81032 7.91203 0.081112 0.017059 0.098377 3.83058 1.46253 15.49234 -0.057416 0.017152 0.002835 5.40081 4.76328 2.47208 -0.007019 -0.004299 -0.003868 5.72889 5.64051 10.25825 -0.199287 0.059120 -0.329066 8.05086 6.77733 5.88571 -0.033801 0.038734 0.011141 8.22915 7.00057 13.70202 0.022673 0.016350 -0.042121 6.37924 7.16884 2.51406 0.011053 0.019032 0.018877 6.31915 8.09314 9.62248 -0.008330 0.129633 -0.039045 8.66875 9.20291 6.59193 0.011618 -0.018966 0.028003 8.65137 9.53867 13.90454 0.015568 -0.018233 -0.017259 9.59971 8.13111 4.27945 0.059246 -0.028116 0.025941 9.12757 8.07245 11.38136 -0.644800 0.490911 1.582044 7.08244 8.86113 4.48485 -0.049040 0.037858 0.006264 6.76060 8.82863 12.16148 0.010323 -0.014969 0.007739 7.56425 6.05952 8.42406 -0.027132 -0.006139 0.004639 6.55669 5.60606 15.11676 0.086741 0.007994 -0.105809 5.06937 6.63853 7.82524 0.015198 0.021966 -0.037834 4.12419 5.70514 15.92306 0.262544 -0.106446 0.101866 5.56524 3.33937 16.14854 0.058711 -0.012734 -0.042442 5.25710 2.54430 13.58575 -0.028934 -0.049539 -0.068149 8.06164 7.55832 16.35183 -0.021727 -0.041297 0.024609 1.19032 3.56422 15.77692 0.015946 -0.012964 -0.003934 1.76560 6.29893 14.84038 0.013636 0.000141 -0.048948 6.06366 5.30229 17.77370 -0.074403 0.141094 0.012051 3.72467 6.63308 18.63903 0.507534 -0.223478 0.559971 1.00570 1.09031 2.51267 0.003361 -0.016484 -0.014395 1.94674 2.90037 1.69924 0.007595 -0.015764 -0.006490 0.93543 5.96285 2.56643 0.010586 0.011635 -0.012804 2.04724 7.67811 1.65985 0.000425 -0.016890 0.000441 5.77267 0.81621 2.53088 0.002918 -0.015712 -0.028829 6.71537 2.57148 1.67677 0.000219 -0.012509 0.001908 5.77530 5.68547 2.53725 0.013464 0.018684 -0.012262 6.76885 7.42156 1.66092 0.003747 -0.019734 0.002707 6.00517 2.18541 13.05730 -0.005450 -0.019011 -0.023030 0.77987 0.12063 14.50975 -0.007173 -0.007177 -0.001197 7.48435 8.33484 16.27316 -0.025414 -0.000171 -0.018508 1.46536 2.62561 15.82953 -0.001541 0.014953 -0.004303 1.27067 5.93751 15.59603 0.080412 -0.017349 0.118440 7.01944 5.22581 17.94043 -0.074703 0.062401 0.070815 4.58794 6.15370 18.73171 -0.599423 0.403125 -0.001867 3.59829 6.63060 17.67845 -0.122061 0.019354 -0.257467 ----------------------------------------------------------------------------------- total drift: 0.062717 0.097235 0.012954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1009470400 eV energy without entropy= -847.1125428888 energy(sigma->0) = -847.10481232 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.986 0.503 2.120 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.149 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.965 0.489 2.076 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.111 13 0.619 0.975 0.508 2.102 14 0.621 0.979 0.510 2.111 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.469 2.033 25 0.629 0.982 0.500 2.112 26 0.616 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.602 0.901 0.440 1.943 29 0.624 0.958 0.476 2.058 30 0.629 0.980 0.496 2.104 31 0.624 0.969 0.489 2.083 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 2.978 0.006 4.220 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 1.236 2.999 0.006 4.241 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 3.004 0.006 4.248 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.986 0.006 4.226 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 2.989 0.007 4.237 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 4.227 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 2.997 0.007 4.245 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 2.955 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.222 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 2.976 0.005 4.210 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 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.985 0.006 4.231 93 1.231 3.007 0.005 4.242 94 1.237 2.968 0.006 4.211 95 1.233 2.993 0.005 4.231 96 1.244 2.986 0.010 4.240 97 1.243 2.957 0.011 4.211 98 1.245 2.959 0.011 4.215 99 1.242 2.964 0.010 4.217 100 1.240 2.966 0.010 4.216 101 1.250 2.932 0.015 4.197 102 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 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.150 0.005 0.000 0.156 117 0.158 0.006 0.000 0.164 -------------------------------------------------- tot 108.13 239.32 16.12 363.57 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1055.676 User time (sec): 872.257 System time (sec): 183.419 Elapsed time (sec): 1057.341 Maximum memory used (kb): 943996. Average memory used (kb): N/A Minor page faults: 302911 Major page faults: 0 Voluntary context switches: 23584