iterations/neb0_image02_iter69_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 21:57:26 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 0.088 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 0.345 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 0.335 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 0.347 0.837 0.539- 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 0.840 0.354 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 0.821 0.654 0.649- 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 0.857 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 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.572 0.511 0.692- 92 1.63 94 1.64 95 1.64 100 1.64 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 0.297 0.186 0.551- 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 0.360 0.436 0.594- 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 0.376 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- 14 1.62 26 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.857 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 0.202 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 0.926 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 0.707 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 0.096 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.151 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 0.846 0.719 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 0.593- 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 0.674 0.573 0.644- 31 1.63 24 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.424 0.585 0.679- 31 1.64 10 1.66 95 0.573 0.343 0.689- 30 1.62 31 1.64 96 0.539 0.259 0.579- 110 0.98 30 1.65 97 0.826 0.774 0.698- 112 0.97 24 1.63 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.182 0.647 0.634- 114 0.97 10 1.63 100 0.621 0.548 0.757- 115 0.97 31 1.64 101 0.384 0.680 0.797- 117 0.98 116 0.98 102 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 0.079 0.012 0.619- 45 0.98 112 0.768 0.855 0.694- 97 0.97 113 0.151 0.269 0.676- 98 0.98 114 0.135 0.609 0.667- 99 0.97 115 0.718 0.539 0.766- 100 0.97 116 0.472 0.634 0.801- 101 0.98 117 0.371 0.678 0.756- 101 0.98 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 0.300924940 0.087555520 0.608049210 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345153990 0.344622850 0.536022530 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.334654660 0.589309750 0.618955790 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347464410 0.836927870 0.539405360 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.815022790 0.121828750 0.616715980 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839532100 0.353874010 0.535969860 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.820507620 0.654252850 0.649153930 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842926720 0.856524870 0.544384810 0.966473570 0.386244720 0.651073570 0.543364900 0.213106130 0.647187220 0.571540700 0.510767850 0.692246040 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.297389460 0.185730580 0.551382220 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360024490 0.435532720 0.594491220 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199115980 0.407435960 0.513121070 0.267386660 0.070075480 0.356091680 0.149894310 0.069762510 0.636863820 0.014060210 0.144516440 0.335923740 0.895720340 0.230855900 0.658862130 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386373220 0.689012880 0.566734190 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.375949430 0.945045440 0.590884520 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.188035450 0.856940700 0.519170880 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922257820 0.535527300 0.679785120 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786063340 0.201848720 0.556326190 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.925997080 0.428056490 0.585710070 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706524020 0.435699810 0.514338230 0.758857240 0.097326340 0.359627710 0.667952950 0.095921400 0.649780730 0.508313220 0.185781620 0.337721450 0.392778960 0.150873220 0.661047680 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.845996210 0.718614890 0.584650820 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888372520 0.979230940 0.593394040 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693877530 0.905885730 0.519127790 0.776272950 0.621851440 0.359577360 0.674233750 0.573439600 0.643752810 0.520238550 0.681272050 0.334016810 0.424374170 0.585325390 0.679109490 0.572949830 0.342840320 0.688566050 0.538501850 0.258960790 0.579224050 0.826302130 0.774185960 0.697894880 0.122853830 0.365430020 0.673187450 0.181928320 0.646826020 0.634049360 0.620813460 0.548434230 0.757273390 0.383772720 0.679690660 0.796947380 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 0.616393270 0.223587550 0.556855980 0.079358370 0.012282360 0.619261240 0.768089700 0.854563780 0.694412660 0.150634570 0.269025650 0.675507780 0.134508330 0.608963880 0.667077310 0.718030820 0.539081910 0.765798090 0.472422100 0.633843930 0.800975950 0.370996010 0.677534940 0.755616360 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 0.30092494 0.08755552 0.60804921 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34515399 0.34462285 0.53602253 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33465466 0.58930975 0.61895579 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34746441 0.83692787 0.53940536 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81502279 0.12182875 0.61671598 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83953210 0.35387401 0.53596986 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82050762 0.65425285 0.64915393 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84292672 0.85652487 0.54438481 0.96647357 0.38624472 0.65107357 0.54336490 0.21310613 0.64718722 0.57154070 0.51076785 0.69224604 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29738946 0.18573058 0.55138222 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36002449 0.43553272 0.59449122 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19911598 0.40743596 0.51312107 0.26738666 0.07007548 0.35609168 0.14989431 0.06976251 0.63686382 0.01406021 0.14451644 0.33592374 0.89572034 0.23085590 0.65886213 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38637322 0.68901288 0.56673419 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37594943 0.94504544 0.59088452 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18803545 0.85694070 0.51917088 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92225782 0.53552730 0.67978512 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78606334 0.20184872 0.55632619 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92599708 0.42805649 0.58571007 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70652402 0.43569981 0.51433823 0.75885724 0.09732634 0.35962771 0.66795295 0.09592140 0.64978073 0.50831322 0.18578162 0.33772145 0.39277896 0.15087322 0.66104768 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84599621 0.71861489 0.58465082 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88837252 0.97923094 0.59339404 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69387753 0.90588573 0.51912779 0.77627295 0.62185144 0.35957736 0.67423375 0.57343960 0.64375281 0.52023855 0.68127205 0.33401681 0.42437417 0.58532539 0.67910949 0.57294983 0.34284032 0.68856605 0.53850185 0.25896079 0.57922405 0.82630213 0.77418596 0.69789488 0.12285383 0.36543002 0.67318745 0.18192832 0.64682602 0.63404936 0.62081346 0.54843423 0.75727339 0.38377272 0.67969066 0.79694738 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 0.61639327 0.22358755 0.55685598 0.07935837 0.01228236 0.61926124 0.76808970 0.85456378 0.69441266 0.15063457 0.26902565 0.67550778 0.13450833 0.60896388 0.66707731 0.71803082 0.53908191 0.76579809 0.47242210 0.63384393 0.80097595 0.37099601 0.67753494 0.75561636 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.93230891 0.85316900 14.24518232 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36329093 3.35811533 12.55776431 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26098210 5.74242278 14.50069818 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38580440 8.15529298 12.63701616 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.94184287 1.18713833 14.44822463 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.18066943 3.44826159 12.55653037 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.99528881 6.37524913 15.20817054 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21374770 8.34625242 12.75367313 9.41762774 3.76369215 15.25314325 5.29472146 2.07657432 15.16209509 5.56927547 4.97708538 16.21771871 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.89785806 1.80981821 12.91760621 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50819384 4.24397019 13.92755006 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94024983 3.97018637 12.02123623 2.60550118 0.68283790 8.34240193 1.46061812 0.67978822 14.92024178 0.13700719 1.40821444 7.86991389 8.72818562 2.24953376 15.43561115 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76494430 6.71396199 13.27726725 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.66337155 9.20882518 13.84305345 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83227760 8.35030440 12.16296924 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98677532 5.21834938 15.92578826 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65965273 1.96687852 13.03343195 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.02321187 4.17111942 13.72182809 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88459614 4.24559837 12.04975146 7.39454778 0.94837900 8.42524291 6.50874729 0.93468882 15.22285501 4.95316668 1.81031556 7.91203006 3.82736388 1.47015694 15.48681351 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.24365779 7.00241344 13.69701232 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.65658611 9.54193963 13.90184568 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76136469 8.82724044 12.16195974 7.56425203 6.05951942 8.42406333 6.56994941 5.58777896 15.08163483 5.06937091 6.63853286 7.82523894 4.13523771 5.70359790 15.90995982 5.58300649 3.34074579 16.13150508 5.24733435 2.52339681 13.56987569 8.05175237 7.54391573 16.35005792 1.19712703 3.56086705 15.77122016 1.77276777 6.30287972 14.85430551 6.04940501 5.34411864 17.74115865 3.73960419 6.62312329 18.67062820 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 6.00633327 2.17870864 13.04584371 0.77329335 0.11968325 14.50785417 7.48451183 8.32714293 16.26847759 1.46783145 2.62147202 15.82558011 1.31069221 5.93393892 15.62807375 6.99672208 5.25298664 17.94087260 4.60343212 6.17637808 18.76500824 3.61510384 6.60211727 17.70233828 -------------------------------------------------------------------------------------------------------- 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 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) : 0.4234385E+04 (-0.2386598E+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 = 46134.98092560 -Hartree energ DENC = -76238.76600904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00877803 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01167698 eigenvalues EBANDS = -1934.91061085 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.38467713 eV energy without entropy = 4234.37300015 energy(sigma->0) = 4234.38078480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664911E+04 (-0.4563164E+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 = 46134.98092560 -Hartree energ DENC = -76238.76600904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00877803 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02385331 eigenvalues EBANDS = -6599.83359718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.52613287 eV energy without entropy = -430.54998618 energy(sigma->0) = -430.53408397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128764E+03 (-0.5106683E+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 = 46134.98092560 -Hartree energ DENC = -76238.76600904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00877803 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01218358 eigenvalues EBANDS = -7112.69835917 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.40256459 eV energy without entropy = -943.41474817 energy(sigma->0) = -943.40662579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1218812E+02 (-0.1214303E+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 = 46134.98092560 -Hartree energ DENC = -76238.76600904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00877803 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01210600 eigenvalues EBANDS = -7124.88640031 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.59068330 eV energy without entropy = -955.60278931 energy(sigma->0) = -955.59471864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4004493E+00 (-0.3999105E+00) number of electron 559.9999849 magnetization augmentation part 51.8861068 magnetization Broyden mixing: rms(total) = 0.81262E+01 rms(broyden)= 0.81206E+01 rms(prec ) = 0.84376E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -76238.76600904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00877803 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01208711 eigenvalues EBANDS = -7125.28683067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.99113256 eV energy without entropy = -956.00321967 energy(sigma->0) = -955.99516160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080243E+03 (-0.4705191E+02) number of electron 559.9999877 magnetization augmentation part 42.2476068 magnetization Broyden mixing: rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01 rms(prec ) = 0.37972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -77542.57895923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.95487874 PAW double counting = 45925.68245337 -45529.05161233 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5773.68328346 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.96683051 eV energy without entropy = -847.97842633 energy(sigma->0) = -847.97069578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4695021E+00 (-0.1439239E+01) number of electron 559.9999878 magnetization augmentation part 41.5676087 magnetization Broyden mixing: rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01 rms(prec ) = 0.14897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -77750.38211335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.12840321 PAW double counting = 65614.40242704 -65217.44976513 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.90597258 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.49732837 eV energy without entropy = -847.50892422 energy(sigma->0) = -847.50119365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3362769E+00 (-0.9583534E-01) number of electron 559.9999878 magnetization augmentation part 41.7802031 magnetization Broyden mixing: rms(total) = 0.59263E+00 rms(broyden)= 0.59262E+00 rms(prec ) = 0.60990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 1.0867 1.0867 2.5009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -77846.71152637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10142004 PAW double counting = 75674.21899635 -75277.32600398 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.15362991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.16105143 eV energy without entropy = -847.17264728 energy(sigma->0) = -847.16491671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4688265E-01 (-0.4081418E-01) number of electron 559.9999878 magnetization augmentation part 41.7059567 magnetization Broyden mixing: rms(total) = 0.85543E-01 rms(broyden)= 0.85498E-01 rms(prec ) = 0.96121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 2.5211 1.0377 1.0377 1.4056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -77970.03658564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00763434 PAW double counting = 83516.75421413 -83120.43423677 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.11488729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11416878 eV energy without entropy = -847.12576463 energy(sigma->0) = -847.11803407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6664653E-02 (-0.7197021E-02) number of electron 559.9999878 magnetization augmentation part 41.6625429 magnetization Broyden mixing: rms(total) = 0.59213E-01 rms(broyden)= 0.59183E-01 rms(prec ) = 0.67441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 2.5543 1.6681 1.0277 1.0277 0.6499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -77992.92447802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56022265 PAW double counting = 83079.06792908 -82682.71191606 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5343.82228352 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12083344 eV energy without entropy = -847.13242929 energy(sigma->0) = -847.12469872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3360750E-05 (-0.6691612E-03) number of electron 559.9999878 magnetization augmentation part 41.6761412 magnetization Broyden mixing: rms(total) = 0.33469E-01 rms(broyden)= 0.33466E-01 rms(prec ) = 0.42320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.5027 2.2509 1.0327 1.0327 1.0114 1.0114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78003.48709300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66395498 PAW double counting = 82866.65266812 -82470.21504846 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.44501089 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12083680 eV energy without entropy = -847.13243265 energy(sigma->0) = -847.12470208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1545372E-02 (-0.6941478E-03) number of electron 559.9999878 magnetization augmentation part 41.6764690 magnetization Broyden mixing: rms(total) = 0.11794E-01 rms(broyden)= 0.11782E-01 rms(prec ) = 0.20880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 2.9555 2.5211 1.1474 1.1474 0.8997 0.9263 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78020.11391313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80362304 PAW double counting = 82548.09105473 -82151.58826633 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.02457292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12238217 eV energy without entropy = -847.13397802 energy(sigma->0) = -847.12624745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3623800E-02 (-0.4416026E-03) number of electron 559.9999878 magnetization augmentation part 41.6817145 magnetization Broyden mixing: rms(total) = 0.13462E-01 rms(broyden)= 0.13456E-01 rms(prec ) = 0.17575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 3.1277 2.5417 1.1464 1.1464 1.1477 1.1477 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78032.58411372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87305719 PAW double counting = 82449.46223734 -82052.91036403 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5304.67651520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12600597 eV energy without entropy = -847.13760182 energy(sigma->0) = -847.12987125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4278341E-02 (-0.2905417E-03) number of electron 559.9999878 magnetization augmentation part 41.6812678 magnetization Broyden mixing: rms(total) = 0.93130E-02 rms(broyden)= 0.93046E-02 rms(prec ) = 0.12151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5960 3.4987 2.4616 2.1565 1.1374 1.1374 0.8966 1.0382 1.0187 1.0187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78039.83986141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89780886 PAW double counting = 82500.73951389 -82104.18710080 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5297.45033730 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13028431 eV energy without entropy = -847.14188016 energy(sigma->0) = -847.13414959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4820110E-02 (-0.1177251E-03) number of electron 559.9999878 magnetization augmentation part 41.6789985 magnetization Broyden mixing: rms(total) = 0.34605E-02 rms(broyden)= 0.34543E-02 rms(prec ) = 0.53392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7103 4.8087 2.7667 2.4887 1.0851 1.0851 1.0801 1.0801 0.9129 0.9129 0.8828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78047.99772047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93221819 PAW double counting = 82593.90677912 -82197.36246700 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5289.32360671 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13510442 eV energy without entropy = -847.14670027 energy(sigma->0) = -847.13896970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2328659E-02 (-0.4094851E-04) number of electron 559.9999878 magnetization augmentation part 41.6778402 magnetization Broyden mixing: rms(total) = 0.36389E-02 rms(broyden)= 0.36376E-02 rms(prec ) = 0.43161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7168 5.3340 2.8278 2.4688 1.0342 1.0342 1.2251 1.0201 1.0201 1.1062 0.9562 0.8580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78052.14056987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93613265 PAW double counting = 82613.46424706 -82216.92400122 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.18293413 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13743308 eV energy without entropy = -847.14902893 energy(sigma->0) = -847.14129836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1083986E-02 (-0.1995490E-04) number of electron 559.9999878 magnetization augmentation part 41.6779657 magnetization Broyden mixing: rms(total) = 0.24927E-02 rms(broyden)= 0.24910E-02 rms(prec ) = 0.29648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 5.6516 2.8230 2.4550 1.3578 1.2809 1.2809 0.9975 0.9975 1.0533 1.0533 0.8647 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78053.25811513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93100326 PAW double counting = 82597.52293254 -82200.98334121 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.06068897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13851707 eV energy without entropy = -847.15011292 energy(sigma->0) = -847.14238235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.7218402E-03 (-0.2954526E-05) number of electron 559.9999878 magnetization augmentation part 41.6782546 magnetization Broyden mixing: rms(total) = 0.13220E-02 rms(broyden)= 0.13217E-02 rms(prec ) = 0.16961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8625 6.8293 3.2099 2.4988 2.4988 0.9709 0.9709 1.1780 1.1780 0.8687 1.0310 1.0310 0.9734 0.9734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78053.94214299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92772253 PAW double counting = 82587.02484306 -82190.48570164 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.37365232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13923891 eV energy without entropy = -847.15083476 energy(sigma->0) = -847.14310419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.5408349E-03 (-0.3867391E-05) number of electron 559.9999878 magnetization augmentation part 41.6785602 magnetization Broyden mixing: rms(total) = 0.68580E-03 rms(broyden)= 0.68505E-03 rms(prec ) = 0.84391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8600 7.0792 3.4274 2.6246 2.4843 0.9896 0.9896 1.2309 1.2309 1.0262 1.0262 0.8717 0.8717 1.0936 1.0936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78054.64332039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92539101 PAW double counting = 82580.90248987 -82184.36412138 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.66991129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13977974 eV energy without entropy = -847.15137559 energy(sigma->0) = -847.14364502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1060113E-03 (-0.3025242E-05) number of electron 559.9999878 magnetization augmentation part 41.6782767 magnetization Broyden mixing: rms(total) = 0.65841E-03 rms(broyden)= 0.65735E-03 rms(prec ) = 0.73470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8234 7.3398 3.5707 2.8201 2.4784 1.2534 1.2534 0.9843 0.9843 1.1866 0.9058 0.9058 1.0707 0.9914 0.8033 0.8033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78054.80584514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92819979 PAW double counting = 82582.02544444 -82185.48694307 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.51043422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13988575 eV energy without entropy = -847.15148160 energy(sigma->0) = -847.14375104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3522026E-04 (-0.3541621E-06) number of electron 559.9999878 magnetization augmentation part 41.6784344 magnetization Broyden mixing: rms(total) = 0.57810E-03 rms(broyden)= 0.57806E-03 rms(prec ) = 0.62529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8249 7.3756 3.7582 2.8219 2.4508 1.7017 1.2297 1.2297 1.0538 1.0538 0.8612 0.8924 0.8924 0.9622 0.9622 0.9761 0.9761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78054.86026993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92786832 PAW double counting = 82581.39734005 -82184.85771890 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.45683296 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13992097 eV energy without entropy = -847.15151682 energy(sigma->0) = -847.14378626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1920074E-04 (-0.2018645E-06) number of electron 559.9999878 magnetization augmentation part 41.6784713 magnetization Broyden mixing: rms(total) = 0.26697E-03 rms(broyden)= 0.26687E-03 rms(prec ) = 0.30210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9060 7.7900 4.6962 2.9455 2.4944 2.2523 0.9950 0.9950 1.2224 1.2224 0.9830 0.9830 1.0172 1.0172 1.0686 0.9987 0.8610 0.8610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78054.90422352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92843269 PAW double counting = 82583.68405935 -82187.14392152 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.41397961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13994017 eV energy without entropy = -847.15153602 energy(sigma->0) = -847.14380546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8489405E-05 (-0.1607559E-06) number of electron 559.9999878 magnetization augmentation part 41.6784713 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46134.98092560 -Hartree energ DENC = -78054.97132341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92918347 PAW double counting = 82584.21370419 -82187.67333338 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.34787198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13994866 eV energy without entropy = -847.15154451 energy(sigma->0) = -847.14381395 -------------------------------------------------------------------------------------------------------- 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 -90.3308 2 -90.3096 3 -90.2563 4 -89.9511 5 -90.0714 6 -90.2232 7 -90.4299 8 -90.1782 9 -90.2458 10 -90.2520 11 -89.9223 12 -90.4589 13 -90.2098 14 -90.3834 15 -90.4730 16 -90.2915 17 -91.2158 18 -89.9665 19 -90.4197 20 -90.1948 21 -90.4962 22 -90.2548 23 -90.1761 24 -90.6877 25 -89.9442 26 -90.6116 27 -90.1881 28 -91.2113 29 -90.8027 30 -90.6966 31 -90.5159 32 -75.4355 33 -76.3607 34 -76.1573 35 -76.0188 36 -76.4500 37 -76.1375 38 -76.1470 39 -75.9575 40 -76.0612 41 -76.2553 42 -76.0693 43 -75.7241 44 -76.2099 45 -76.3378 46 -76.2124 47 -76.7851 48 -75.4645 49 -75.9753 50 -76.1054 51 -76.2218 52 -76.4151 53 -76.1895 54 -76.1650 55 -76.2291 56 -76.0480 57 -76.3712 58 -76.0485 59 -76.3643 60 -76.1225 61 -76.0726 62 -76.5269 63 -75.4661 64 -76.5349 65 -76.1396 66 -76.9632 67 -76.5044 68 -76.4480 69 -76.1209 70 -76.6329 71 -76.0717 72 -76.3856 73 -76.0566 74 -76.5700 75 -76.2870 76 -76.8042 77 -76.3027 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.034407 0.102894 0.036017 3.64319 1.18663 7.19093 -0.077612 -0.052342 -0.090638 2.93231 0.85317 14.24518 -0.003392 0.016833 0.016166 0.98016 3.85214 3.50165 -0.002358 -0.024081 -0.038320 0.91191 3.70066 10.83196 -0.070529 0.543285 -0.619727 3.42637 3.59238 5.35134 -0.005949 0.016720 -0.091717 3.36329 3.35812 12.55776 0.000560 -0.009355 0.006687 1.25716 6.12920 8.94385 -0.108327 -0.198632 0.241773 3.70061 6.06168 7.17946 -0.046813 -0.002012 0.037206 3.26098 5.74242 14.50070 0.060139 -0.105050 -0.104541 1.10768 8.70983 3.42919 -0.002115 -0.007107 -0.049383 0.86185 8.51466 10.85531 0.460086 -0.353627 -0.033295 3.50580 8.47334 5.34819 -0.026207 -0.030073 -0.094986 3.38580 8.15529 12.63702 -0.071819 0.047523 -0.004748 6.08976 1.66641 9.05526 0.030822 -0.047098 -0.239960 8.47391 0.94253 7.21552 0.069938 -0.039503 -0.126806 7.94184 1.18714 14.44822 -0.051478 0.035790 0.037911 5.81565 3.57445 3.47499 0.049741 -0.007550 -0.023003 5.84833 4.11701 10.79491 -0.249844 0.868037 -0.178158 8.25403 3.36542 5.37144 0.012326 0.065975 -0.098459 8.18067 3.44826 12.55653 -0.006854 -0.028656 -0.008901 6.16166 6.59339 9.01815 -0.054067 -0.090509 0.092775 8.53625 5.87040 7.14229 0.070113 0.022499 0.015409 7.99529 6.37525 15.20817 -0.014466 -0.068303 -0.046782 5.88685 8.45173 3.45303 0.041063 0.001458 -0.010920 5.75108 8.99104 10.84739 0.411535 -0.653408 0.593221 8.35242 8.26439 5.29994 0.009502 0.009981 -0.121835 8.21375 8.34625 12.75367 -0.003964 -0.034419 -0.002831 9.41763 3.76369 15.25314 0.009550 -0.027893 -0.014208 5.29472 2.07657 15.16210 0.044850 0.032353 -0.029820 5.56928 4.97709 16.21772 0.044266 0.013381 -0.025272 0.69799 0.14651 2.41642 -0.012574 -0.017165 0.024026 0.79461 0.27824 10.26788 -0.086099 -0.043933 0.045271 2.93808 2.34424 6.28344 0.006627 0.003251 0.041353 2.89786 1.80982 12.91761 -0.032674 0.024932 -0.027315 1.50512 2.61629 2.51596 0.002496 0.038926 0.014375 1.52236 2.69321 9.71735 -0.028144 -0.181225 -0.070554 4.07524 4.76882 6.27120 0.022303 -0.069501 -0.004841 3.50819 4.24397 13.92755 0.023767 0.045146 0.049387 4.53334 3.00847 4.30796 0.031178 -0.021837 0.015229 4.37021 3.65170 11.25589 -0.463455 -0.662163 1.126678 2.17067 4.24195 4.54961 -0.036225 0.019608 0.023502 1.94025 3.97019 12.02124 0.016237 0.012037 0.008995 2.60550 0.68284 8.34240 0.017972 -0.005985 -0.004957 1.46062 0.67979 14.92024 0.001292 0.001418 0.025954 0.13701 1.40821 7.86991 -0.030019 0.021940 -0.009445 8.72819 2.24953 15.43561 0.019638 -0.017321 -0.001497 0.49536 5.06854 2.56549 -0.006029 -0.018696 0.027154 0.69133 5.13438 10.09884 -0.296925 0.170222 -0.489528 3.00486 7.23003 6.27931 -0.011771 0.049549 -0.005067 3.76494 6.71396 13.27727 -0.038673 -0.049357 0.013400 1.61609 7.42942 2.49391 0.004178 0.005542 0.026291 1.40408 7.58213 9.65039 -0.060153 0.127093 -0.040674 4.11017 9.66701 6.28089 0.020614 -0.020660 0.030489 3.66337 9.20883 13.84305 0.000302 -0.022328 -0.021626 4.64460 7.88531 4.34328 0.011666 0.003955 0.037099 4.28641 8.47814 11.32577 0.189904 -0.059436 -0.026552 2.27596 9.10900 4.49739 -0.010973 0.024835 0.039177 1.83228 8.35030 12.16297 0.037962 0.042996 0.036535 2.70045 5.62431 8.39224 0.071258 0.016509 -0.070921 0.28041 6.25708 7.65577 -0.020488 0.059145 -0.085908 8.98678 5.21835 15.92579 -0.059541 0.027443 0.016812 5.43753 9.62382 2.44379 0.011209 -0.012433 0.017117 5.60880 0.78033 10.33861 0.068680 -0.062439 0.260992 7.96584 1.89758 6.00423 -0.025166 0.020323 0.046996 7.65965 1.96688 13.03343 0.009318 0.034946 -0.018580 6.33914 2.30596 2.53196 -0.011488 0.025192 0.010126 6.42018 3.16217 9.60558 0.085779 -0.052329 0.209022 8.56655 4.33340 6.63840 -0.012759 -0.089029 -0.029715 9.02321 4.17112 13.72183 0.025668 0.004638 -0.003441 9.50238 3.20729 4.35038 0.048152 -0.033740 0.007258 9.22310 3.17975 11.40751 1.097756 -0.321179 -1.747073 6.98005 3.94776 4.55312 -0.040873 0.011339 0.018651 6.88460 4.24560 12.04975 -0.009520 -0.006303 -0.013889 7.39455 0.94838 8.42524 -0.095028 0.025612 0.090004 6.50875 0.93469 15.22286 0.008142 0.024953 -0.013775 4.95317 1.81032 7.91203 0.081253 0.016256 0.098977 3.82736 1.47016 15.48681 -0.036677 0.003414 -0.015461 5.40081 4.76328 2.47208 -0.006891 -0.004119 -0.004795 5.72889 5.64051 10.25825 -0.198310 0.059826 -0.331021 8.05086 6.77733 5.88571 -0.034304 0.039804 0.009460 8.24366 7.00241 13.69701 0.013901 0.015748 -0.007510 6.37924 7.16884 2.51406 0.011221 0.018788 0.017994 6.31915 8.09314 9.62248 -0.011069 0.133573 -0.036260 8.66875 9.20291 6.59193 0.011588 -0.018279 0.027810 8.65659 9.54194 13.90185 0.026410 -0.032873 -0.018502 9.59971 8.13111 4.27945 0.059644 -0.027802 0.025023 9.12757 8.07245 11.38136 -0.611472 0.520890 1.508836 7.08244 8.86113 4.48485 -0.049448 0.038072 0.005318 6.76136 8.82724 12.16196 0.005205 0.000156 0.004262 7.56425 6.05952 8.42406 -0.028088 -0.005423 0.003884 6.56995 5.58778 15.08163 0.046653 0.051947 -0.060280 5.06937 6.63853 7.82524 0.015841 0.022932 -0.038411 4.13524 5.70360 15.90996 0.000508 0.033006 0.013095 5.58301 3.34075 16.13151 0.001326 -0.044543 -0.068105 5.24733 2.52340 13.56988 0.002228 -0.047984 -0.013814 8.05175 7.54392 16.35006 -0.010331 -0.040570 0.016374 1.19713 3.56087 15.77122 0.013412 -0.013872 0.006124 1.77277 6.30288 14.85431 -0.019356 -0.033049 0.002659 6.04941 5.34412 17.74116 -0.030101 0.061810 0.006960 3.73960 6.62312 18.67063 -0.112549 0.080818 0.084523 1.00570 1.09031 2.51267 0.003434 -0.016483 -0.014396 1.94674 2.90037 1.69924 0.007665 -0.015727 -0.006458 0.93543 5.96285 2.56643 0.010657 0.011570 -0.012773 2.04724 7.67811 1.65985 0.000509 -0.016932 0.000443 5.77267 0.81621 2.53088 0.002939 -0.015781 -0.028786 6.71537 2.57148 1.67677 0.000263 -0.012526 0.002138 5.77530 5.68547 2.53725 0.013438 0.018562 -0.012137 6.76885 7.42156 1.66092 0.003788 -0.019660 0.003035 6.00633 2.17871 13.04584 -0.027373 0.000127 -0.010768 0.77329 0.11968 14.50785 0.012333 -0.003306 -0.004757 7.48451 8.32714 16.26848 -0.036053 -0.000879 -0.030236 1.46783 2.62147 15.82558 0.014357 0.001280 0.002389 1.31069 5.93394 15.62807 0.042281 0.013353 0.074545 6.99672 5.25299 17.94087 -0.049581 0.040414 0.034478 4.60343 6.17638 18.76501 -0.038916 0.070749 0.056456 3.61510 6.60212 17.70234 -0.096962 0.045110 0.110295 ----------------------------------------------------------------------------------- total drift: 0.056845 0.098059 0.027547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1399486630 eV energy without entropy= -847.1515445121 energy(sigma->0) = -847.14381395 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.998 0.530 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.472 2.001 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.967 0.490 2.080 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.622 0.981 0.513 2.116 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.478 2.052 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.468 2.030 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.500 2.080 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.442 1.946 29 0.624 0.960 0.477 2.062 30 0.628 0.976 0.492 2.096 31 0.625 0.973 0.494 2.092 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 4.227 35 1.237 2.978 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 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.979 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 2.960 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 2.988 0.006 4.228 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 2.990 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 2.991 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 4.197 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 1.237 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 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 4.190 87 1.229 3.009 0.004 4.242 88 1.239 2.962 0.006 4.206 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 2.983 0.007 4.230 93 1.231 3.007 0.005 4.242 94 1.238 2.973 0.006 4.217 95 1.233 2.991 0.005 4.229 96 1.244 2.985 0.010 4.239 97 1.243 2.957 0.011 4.211 98 1.245 2.959 0.011 4.215 99 1.243 2.963 0.011 4.216 100 1.240 2.967 0.010 4.217 101 1.250 2.936 0.015 4.200 102 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 0.146 0.006 0.000 0.153 111 0.147 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 0.150 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.155 0.006 0.000 0.161 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.13 239.34 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): 1078.662 User time (sec): 889.101 System time (sec): 189.561 Elapsed time (sec): 1080.339 Maximum memory used (kb): 944012. Average memory used (kb): N/A Minor page faults: 315574 Major page faults: 0 Voluntary context switches: 24057