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 2025.07.02 03:34:13 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 0.300 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 0.344 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 55 1.62 57 1.62 59 1.63 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 0.653 0.649- 92 1.63 97 1.64 82 1.66 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- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.967 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 0.573 0.511 0.691- 92 1.63 100 1.64 94 1.64 95 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 0.296 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 0.435 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 0.408 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.149 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 0.375 0.945 0.591- 3 1.62 14 1.62 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 0.857 0.519- 14 1.63 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 0.535 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- 21 1.64 17 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 0.927 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 0.392 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 0.847 0.719 0.584- 28 1.64 24 1.66 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 0.889 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 0.675 0.572 0.642- 24 1.63 31 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.425 0.586 0.679- 31 1.64 10 1.66 95 0.574 0.343 0.688- 30 1.62 31 1.64 96 0.538 0.257 0.579- 110 0.98 30 1.65 97 0.825 0.773 0.698- 112 0.97 24 1.64 98 0.123 0.365 0.673- 113 0.98 29 1.62 99 0.183 0.646 0.635- 114 0.97 10 1.63 100 0.620 0.552 0.756- 115 0.97 31 1.64 101 0.384 0.679 0.798- 116 0.98 117 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 0.223 0.556- 96 0.98 111 0.079 0.012 0.619- 45 0.98 112 0.768 0.854 0.694- 97 0.97 113 0.151 0.269 0.675- 98 0.98 114 0.138 0.609 0.668- 99 0.97 115 0.716 0.542 0.766- 100 0.97 116 0.474 0.636 0.802- 101 0.98 117 0.372 0.675 0.757- 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 0.300429300 0.087755320 0.607924490 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345014030 0.344466290 0.535946980 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.335385040 0.588863450 0.618638180 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347038610 0.837007040 0.539357420 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.815036660 0.122073560 0.616767200 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839677290 0.354149760 0.535972150 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.821287530 0.653446750 0.648730400 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.843074550 0.856627950 0.544324660 0.966988290 0.386114060 0.651020120 0.543458870 0.212786990 0.646776010 0.572831320 0.510948950 0.691350590 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.296173220 0.185897370 0.551119410 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360335820 0.435234090 0.594380200 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199244380 0.407831900 0.513099750 0.267386660 0.070075480 0.356091680 0.149482400 0.069810310 0.636849150 0.014060210 0.144516440 0.335923740 0.895790960 0.230900400 0.658933270 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.386073420 0.688890930 0.566541560 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.375436540 0.945178010 0.590751450 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187820080 0.856717140 0.519249360 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.922177560 0.535104000 0.679918100 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.786187520 0.202407960 0.556417350 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.926815020 0.428209460 0.585616640 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706504800 0.435675680 0.514315750 0.758857240 0.097326340 0.359627710 0.668040860 0.095767320 0.649627530 0.508313220 0.185781620 0.337721450 0.392359340 0.151398420 0.660817260 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.847289070 0.718905080 0.584442000 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.888781920 0.979435970 0.593287930 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693876570 0.905848910 0.519129150 0.776272950 0.621851440 0.359577360 0.675374270 0.572437190 0.642457420 0.520238550 0.681272050 0.334016810 0.425397760 0.585617880 0.678702450 0.573965400 0.342804880 0.687807200 0.537668800 0.257228320 0.578708630 0.825311020 0.772832160 0.697882210 0.123428320 0.365081900 0.673014980 0.183076280 0.646367630 0.634626800 0.619960510 0.551739360 0.756240380 0.384231710 0.678662040 0.798236950 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 0.616238790 0.223127610 0.556430150 0.079051900 0.012269720 0.619163310 0.767862180 0.853772530 0.694109490 0.151041460 0.268595330 0.675374430 0.137830650 0.609106770 0.668333150 0.716453030 0.541656760 0.765514850 0.474442490 0.635760010 0.802312570 0.372013620 0.675172320 0.756736380 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 0.30042930 0.08775532 0.60792449 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34501403 0.34446629 0.53594698 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33538504 0.58886345 0.61863818 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34703861 0.83700704 0.53935742 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81503666 0.12207356 0.61676720 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83967729 0.35414976 0.53597215 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.82128753 0.65344675 0.64873040 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84307455 0.85662795 0.54432466 0.96698829 0.38611406 0.65102012 0.54345887 0.21278699 0.64677601 0.57283132 0.51094895 0.69135059 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29617322 0.18589737 0.55111941 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36033582 0.43523409 0.59438020 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19924438 0.40783190 0.51309975 0.26738666 0.07007548 0.35609168 0.14948240 0.06981031 0.63684915 0.01406021 0.14451644 0.33592374 0.89579096 0.23090040 0.65893327 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38607342 0.68889093 0.56654156 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37543654 0.94517801 0.59075145 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18782008 0.85671714 0.51924936 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92217756 0.53510400 0.67991810 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78618752 0.20240796 0.55641735 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92681502 0.42820946 0.58561664 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70650480 0.43567568 0.51431575 0.75885724 0.09732634 0.35962771 0.66804086 0.09576732 0.64962753 0.50831322 0.18578162 0.33772145 0.39235934 0.15139842 0.66081726 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84728907 0.71890508 0.58444200 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88878192 0.97943597 0.59328793 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69387657 0.90584891 0.51912915 0.77627295 0.62185144 0.35957736 0.67537427 0.57243719 0.64245742 0.52023855 0.68127205 0.33401681 0.42539776 0.58561788 0.67870245 0.57396540 0.34280488 0.68780720 0.53766880 0.25722832 0.57870863 0.82531102 0.77283216 0.69788221 0.12342832 0.36508190 0.67301498 0.18307628 0.64636763 0.63462680 0.61996051 0.55173936 0.75624038 0.38423171 0.67866204 0.79823695 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 0.61623879 0.22312761 0.55643015 0.07905190 0.01226972 0.61916331 0.76786218 0.85377253 0.69410949 0.15104146 0.26859533 0.67537443 0.13783065 0.60910677 0.66833315 0.71645303 0.54165676 0.76551485 0.47444249 0.63576001 0.80231257 0.37201362 0.67517232 0.75673638 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.92747924 0.85511592 14.24226042 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36192711 3.35658976 12.55599434 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26809915 5.73807389 14.49325732 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38165527 8.15606444 12.63589304 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.94197803 1.18952383 14.44942460 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.18208421 3.45094859 12.55658402 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 8.00288850 6.36739423 15.19824822 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.21518820 8.34725687 12.75226395 9.42264333 3.76241896 15.25189104 5.29563714 2.07346452 15.15246139 5.58185169 4.97885007 16.19674039 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.88600663 1.81144346 12.91144918 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.51122754 4.24106025 13.92494912 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94150100 3.97404454 12.02073675 2.60550118 0.68283790 8.34240193 1.45660434 0.68025400 14.91989809 0.13700719 1.40821444 7.86991389 8.72887377 2.24996739 15.43727779 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.76202295 6.71277367 13.27275437 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.65837379 9.21011699 13.83993593 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83017896 8.34812596 12.16480785 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.98599324 5.21422461 15.92890367 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.66086277 1.97232793 13.03556762 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.03118214 4.17261001 13.71963924 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88440885 4.24536324 12.04922481 7.39454778 0.94837900 8.42524291 6.50960391 0.93318741 15.21926589 4.95316668 1.81031556 7.91203006 3.82327496 1.47527465 15.48141531 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.25625583 7.00524115 13.69212015 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.66057544 9.54393751 13.89935977 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.76135534 8.82688165 12.16199160 7.56425203 6.05951942 8.42406333 6.58106301 5.57801116 15.05128685 5.06937091 6.63853286 7.82523894 4.14521190 5.70644802 15.90042381 5.59290253 3.34040045 16.11372698 5.23921684 2.50651506 13.55780060 8.04209468 7.53072387 16.34976109 1.20272505 3.55747486 15.76717959 1.78395386 6.29841302 14.86783359 6.04109360 5.37632488 17.71695763 3.74407674 6.61310009 18.70083983 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 6.00482797 2.17422683 13.03586750 0.77030701 0.11956008 14.50555989 7.48229480 8.31943274 16.26137502 1.47179632 2.61727885 15.82245603 1.34306596 5.93533128 15.65749517 6.98134759 5.27807680 17.93423694 4.62311944 6.19504898 18.79632215 3.62501976 6.57909514 17.72857775 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1347 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) : 0.4234856E+04 (-0.2386611E+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 = 46223.33666057 -Hartree energ DENC = -76326.81669116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03496392 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01313889 eigenvalues EBANDS = -1934.77173840 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.85625022 eV energy without entropy = 4234.84311134 energy(sigma->0) = 4234.85187059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665145E+04 (-0.4563304E+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 = 46223.33666057 -Hartree energ DENC = -76326.81669116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03496392 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01651921 eigenvalues EBANDS = -6599.92018836 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.28881942 eV energy without entropy = -430.30533863 energy(sigma->0) = -430.29432582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5130751E+03 (-0.5108632E+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 = 46223.33666057 -Hartree energ DENC = -76326.81669116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03496392 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01197401 eigenvalues EBANDS = -7112.99074848 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.36392473 eV energy without entropy = -943.37589874 energy(sigma->0) = -943.36791607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221365E+02 (-0.1216795E+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 = 46223.33666057 -Hartree energ DENC = -76326.81669116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03496392 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01191845 eigenvalues EBANDS = -7125.20434103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57757285 eV energy without entropy = -955.58949130 energy(sigma->0) = -955.58154567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4008186E+00 (-0.4002646E+00) number of electron 559.9999900 magnetization augmentation part 51.8825525 magnetization Broyden mixing: rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01 rms(prec ) = 0.84379E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -76326.81669116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.03496392 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01190596 eigenvalues EBANDS = -7125.60514715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.97839146 eV energy without entropy = -955.99029742 energy(sigma->0) = -955.98236011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079966E+03 (-0.4703998E+02) number of electron 559.9999919 magnetization augmentation part 42.2448052 magnetization Broyden mixing: rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01 rms(prec ) = 0.37973E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 1.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -77630.47893067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.97099455 PAW double counting = 45930.29282876 -45533.65788934 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5774.17419293 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.98176226 eV energy without entropy = -847.99335807 energy(sigma->0) = -847.98562753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4682333E+00 (-0.1440844E+01) number of electron 559.9999919 magnetization augmentation part 41.5650801 magnetization Broyden mixing: rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01 rms(prec ) = 0.14901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.2795 1.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -77838.44108107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.14820491 PAW double counting = 65626.74889463 -65229.79122766 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5577.24374721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.51352899 eV energy without entropy = -847.52512483 energy(sigma->0) = -847.51739427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3376302E+00 (-0.9624099E-01) number of electron 559.9999918 magnetization augmentation part 41.7778828 magnetization Broyden mixing: rms(total) = 0.59236E+00 rms(broyden)= 0.59234E+00 rms(prec ) = 0.60964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 1.0866 1.0866 2.4985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -77934.86766540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.12160489 PAW double counting = 75695.29903299 -75298.40038255 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.39391616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17589882 eV energy without entropy = -847.18749467 energy(sigma->0) = -847.17976410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4727483E-01 (-0.4077042E-01) number of electron 559.9999918 magnetization augmentation part 41.7034817 magnetization Broyden mixing: rms(total) = 0.85466E-01 rms(broyden)= 0.85421E-01 rms(prec ) = 0.96120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.5221 1.0371 1.0371 1.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78058.11099998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.02026117 PAW double counting = 83528.29209159 -83131.96576242 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5366.42964176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12862399 eV energy without entropy = -847.14021984 energy(sigma->0) = -847.13248927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.6496014E-02 (-0.7212086E-02) number of electron 559.9999918 magnetization augmentation part 41.6601363 magnetization Broyden mixing: rms(total) = 0.59459E-01 rms(broyden)= 0.59430E-01 rms(prec ) = 0.67707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.5548 1.6540 1.0258 1.0258 0.6528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78081.15790300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58141744 PAW double counting = 83106.89824113 -82710.53621668 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5343.98608630 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13512001 eV energy without entropy = -847.14671585 energy(sigma->0) = -847.13898529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7865368E-04 (-0.6656478E-03) number of electron 559.9999918 magnetization augmentation part 41.6737262 magnetization Broyden mixing: rms(total) = 0.33691E-01 rms(broyden)= 0.33688E-01 rms(prec ) = 0.42574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 2.5021 2.2543 1.0333 1.0333 1.0122 1.0122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78091.64753533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68294721 PAW double counting = 82894.72368526 -82498.28009772 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5333.67946818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13504135 eV energy without entropy = -847.14663720 energy(sigma->0) = -847.13890663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.1501534E-02 (-0.7024170E-03) number of electron 559.9999918 magnetization augmentation part 41.6739421 magnetization Broyden mixing: rms(total) = 0.11815E-01 rms(broyden)= 0.11803E-01 rms(prec ) = 0.20916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 2.9532 2.5216 1.1476 1.1476 0.9050 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78108.52070347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82534039 PAW double counting = 82569.18719741 -82172.67697731 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5317.01682731 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13654289 eV energy without entropy = -847.14813873 energy(sigma->0) = -847.14040817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3634775E-02 (-0.4470805E-03) number of electron 559.9999918 magnetization augmentation part 41.6792225 magnetization Broyden mixing: rms(total) = 0.13560E-01 rms(broyden)= 0.13554E-01 rms(prec ) = 0.17674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 3.1307 2.5411 1.1362 1.1362 1.1494 1.1494 0.8903 0.8903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78120.96207941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89398974 PAW double counting = 82471.15075764 -82074.59144646 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5304.69682658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14017766 eV energy without entropy = -847.15177351 energy(sigma->0) = -847.14404294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4248579E-02 (-0.2890930E-03) number of electron 559.9999918 magnetization augmentation part 41.6787303 magnetization Broyden mixing: rms(total) = 0.94123E-02 rms(broyden)= 0.94039E-02 rms(prec ) = 0.12259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5907 3.4713 2.4611 2.1487 1.1325 1.1325 0.9030 1.0356 1.0159 1.0159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78128.19471312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91913304 PAW double counting = 82521.20700621 -82124.64723503 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5297.49404475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14442624 eV energy without entropy = -847.15602209 energy(sigma->0) = -847.14829152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4821895E-02 (-0.1158593E-03) number of electron 559.9999918 magnetization augmentation part 41.6764634 magnetization Broyden mixing: rms(total) = 0.34314E-02 rms(broyden)= 0.34251E-02 rms(prec ) = 0.53591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7109 4.8242 2.7651 2.4914 1.0856 1.0856 1.0787 1.0787 0.9109 0.9109 0.8775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78136.32889166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95311437 PAW double counting = 82616.22235528 -82219.67099745 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5289.39025610 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14924813 eV energy without entropy = -847.16084398 energy(sigma->0) = -847.15311342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2382944E-02 (-0.4243370E-04) number of electron 559.9999918 magnetization augmentation part 41.6752505 magnetization Broyden mixing: rms(total) = 0.37083E-02 rms(broyden)= 0.37070E-02 rms(prec ) = 0.43789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7167 5.3370 2.8269 2.4704 1.0338 1.0338 1.2292 1.0166 1.0166 1.1027 0.8574 0.9599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78140.62459909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95798783 PAW double counting = 82636.19129223 -82239.64407533 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.09766414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15163108 eV energy without entropy = -847.16322693 energy(sigma->0) = -847.15549636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1083988E-02 (-0.2018208E-04) number of electron 559.9999918 magnetization augmentation part 41.6753491 magnetization Broyden mixing: rms(total) = 0.25172E-02 rms(broyden)= 0.25156E-02 rms(prec ) = 0.29902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7180 5.6354 2.8186 2.4572 1.0017 1.0017 1.2663 1.2663 1.3433 1.0530 1.0530 0.8597 0.8597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78141.71259085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95266582 PAW double counting = 82619.71233328 -82223.16582097 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.00472976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15271507 eV energy without entropy = -847.16431092 energy(sigma->0) = -847.15658035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.7263688E-03 (-0.3070330E-05) number of electron 559.9999918 magnetization augmentation part 41.6756634 magnetization Broyden mixing: rms(total) = 0.13355E-02 rms(broyden)= 0.13352E-02 rms(prec ) = 0.17131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8599 6.8242 3.1968 2.4951 2.4951 0.9701 0.9701 1.1732 1.1732 0.8690 1.0219 1.0219 0.9840 0.9840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78142.39345244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94923554 PAW double counting = 82608.95624882 -82212.41010476 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.32079601 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15344143 eV energy without entropy = -847.16503728 energy(sigma->0) = -847.15730672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5529451E-03 (-0.3845176E-05) number of electron 559.9999918 magnetization augmentation part 41.6759756 magnetization Broyden mixing: rms(total) = 0.70207E-03 rms(broyden)= 0.70137E-03 rms(prec ) = 0.86160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8593 7.0686 3.4296 2.6201 2.4836 0.9907 0.9907 1.2319 1.2319 1.0256 1.0256 0.8709 0.8709 1.0947 1.0947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78143.10118438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94674283 PAW double counting = 82602.75570162 -82206.21033057 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.61035129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15399438 eV energy without entropy = -847.16559023 energy(sigma->0) = -847.15785966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.1092893E-03 (-0.3059028E-05) number of electron 559.9999918 magnetization augmentation part 41.6756965 magnetization Broyden mixing: rms(total) = 0.64665E-03 rms(broyden)= 0.64555E-03 rms(prec ) = 0.72347E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8221 7.3359 3.5750 2.8141 2.4798 1.2471 1.2471 0.9855 0.9855 1.1667 1.0992 0.9144 0.9144 0.9648 0.8010 0.8010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78143.26992427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94957879 PAW double counting = 82603.98098607 -82207.43549318 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.44467849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15410367 eV energy without entropy = -847.16569952 energy(sigma->0) = -847.15796895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3529401E-04 (-0.3557468E-06) number of electron 559.9999918 magnetization augmentation part 41.6758539 magnetization Broyden mixing: rms(total) = 0.58048E-03 rms(broyden)= 0.58044E-03 rms(prec ) = 0.62750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8233 7.3702 3.7571 2.8167 2.4529 1.6960 1.2168 1.2168 1.0515 1.0515 0.8619 0.8928 0.8928 0.9680 0.9680 0.9796 0.9796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78143.32507031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94926143 PAW double counting = 82603.30433695 -82206.75772034 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.39037410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15413896 eV energy without entropy = -847.16573481 energy(sigma->0) = -847.15800425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1918519E-04 (-0.1919405E-06) number of electron 559.9999918 magnetization augmentation part 41.6758889 magnetization Broyden mixing: rms(total) = 0.27691E-03 rms(broyden)= 0.27682E-03 rms(prec ) = 0.31202E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9080 7.8302 4.7032 2.9482 2.4961 2.2483 0.9973 0.9973 1.2158 1.2158 0.9804 0.9804 1.0157 1.0157 1.0711 0.8612 0.8612 0.9988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78143.36929715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94982702 PAW double counting = 82605.60297349 -82209.05583830 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.34725063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15415815 eV energy without entropy = -847.16575400 energy(sigma->0) = -847.15802343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.8618539E-05 (-0.1624846E-06) number of electron 559.9999918 magnetization augmentation part 41.6758889 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.33666057 -Hartree energ DENC = -78143.43730922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95060419 PAW double counting = 82606.20494621 -82209.65754782 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.28028754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15416677 eV energy without entropy = -847.16576262 energy(sigma->0) = -847.15803205 -------------------------------------------------------------------------------------------------------- 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 -90.3328 2 -90.3101 3 -90.2621 4 -89.9514 5 -90.0726 6 -90.2235 7 -90.4226 8 -90.1780 9 -90.2456 10 -90.2214 11 -89.9227 12 -90.4632 13 -90.2101 14 -90.3811 15 -90.4730 16 -90.2921 17 -91.2194 18 -89.9671 19 -90.4191 20 -90.1952 21 -90.4995 22 -90.2538 23 -90.1761 24 -90.6827 25 -89.9448 26 -90.6094 27 -90.1884 28 -91.1951 29 -90.7999 30 -90.7113 31 -90.5054 32 -75.4359 33 -76.3641 34 -76.1578 35 -76.0118 36 -76.4503 37 -76.1400 38 -76.1470 39 -75.9810 40 -76.0616 41 -76.2501 42 -76.0696 43 -75.7163 44 -76.2109 45 -76.3321 46 -76.2137 47 -76.7866 48 -75.4648 49 -75.9726 50 -76.1055 51 -76.2267 52 -76.4153 53 -76.1916 54 -76.1654 55 -76.2327 56 -76.0484 57 -76.3623 58 -76.0489 59 -76.3791 60 -76.1220 61 -76.0725 62 -76.5164 63 -75.4668 64 -76.5352 65 -76.1401 66 -76.9685 67 -76.5051 68 -76.4474 69 -76.1211 70 -76.6342 71 -76.0721 72 -76.3872 73 -76.0571 74 -76.5765 75 -76.2873 76 -76.8248 77 -76.3029 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.035707 0.103318 0.033965 3.64319 1.18663 7.19093 -0.076927 -0.051961 -0.090785 2.92748 0.85512 14.24226 -0.014812 0.026493 -0.029410 0.98016 3.85214 3.50165 -0.002409 -0.023835 -0.038095 0.91191 3.70066 10.83196 -0.046561 0.560169 -0.596186 3.42637 3.59238 5.35134 -0.006060 0.017359 -0.091198 3.36193 3.35659 12.55599 0.014370 -0.024168 -0.043113 1.25716 6.12920 8.94385 -0.109310 -0.203441 0.243569 3.70061 6.06168 7.17946 -0.046607 -0.001755 0.038529 3.26810 5.73807 14.49326 -0.007601 0.008951 0.056268 1.10768 8.70983 3.42919 -0.002177 -0.007028 -0.049125 0.86185 8.51466 10.85531 0.434381 -0.361069 -0.036554 3.50580 8.47334 5.34819 -0.026469 -0.030157 -0.094446 3.38166 8.15606 12.63589 0.040348 0.004390 -0.022612 6.08976 1.66641 9.05526 0.030749 -0.045658 -0.239739 8.47391 0.94253 7.21552 0.068578 -0.039641 -0.126822 7.94198 1.18952 14.44942 0.044566 -0.029286 -0.040061 5.81565 3.57445 3.47499 0.049480 -0.007299 -0.022292 5.84833 4.11701 10.79491 -0.268115 0.867420 -0.193447 8.25403 3.36542 5.37144 0.012274 0.066486 -0.097961 8.18208 3.45095 12.55658 0.012423 0.005187 0.011464 6.16166 6.59339 9.01815 -0.054978 -0.089551 0.094871 8.53625 5.87040 7.14229 0.069753 0.022930 0.016615 8.00289 6.36739 15.19825 -0.008075 0.038742 0.005477 5.88685 8.45173 3.45303 0.040748 0.001740 -0.010082 5.75108 8.99104 10.84739 0.398459 -0.660799 0.599359 8.35242 8.26439 5.29994 0.009383 0.009829 -0.121347 8.21519 8.34726 12.75226 0.005983 0.033825 -0.015129 9.42264 3.76242 15.25189 0.001192 -0.008145 -0.000016 5.29564 2.07346 15.15246 -0.043935 -0.000905 0.002687 5.58185 4.97885 16.19674 -0.086358 0.021685 -0.098634 0.69799 0.14651 2.41642 -0.012815 -0.016933 0.024325 0.79461 0.27824 10.26788 -0.080958 -0.047813 0.050737 2.93808 2.34424 6.28344 0.006343 0.003242 0.041745 2.88601 1.81144 12.91145 -0.024720 -0.047845 0.050311 1.50512 2.61629 2.51596 0.002287 0.039103 0.014719 1.52236 2.69321 9.71735 -0.027606 -0.180303 -0.065206 4.07524 4.76882 6.27120 0.022084 -0.069627 -0.004938 3.51123 4.24106 13.92495 0.056274 -0.027331 0.026558 4.53334 3.00847 4.30796 0.031145 -0.021666 0.015337 4.37021 3.65170 11.25589 -0.454253 -0.659002 1.106781 2.17067 4.24195 4.54961 -0.036427 0.019757 0.023749 1.94150 3.97404 12.02074 -0.031117 0.024032 -0.031390 2.60550 0.68284 8.34240 0.016849 -0.005675 -0.003957 1.45660 0.68025 14.91990 0.018139 -0.007270 0.013963 0.13701 1.40821 7.86991 -0.029216 0.022156 -0.007777 8.72887 2.24997 15.43728 0.025780 0.001500 -0.007785 0.49536 5.06854 2.56549 -0.006291 -0.018497 0.027500 0.69133 5.13438 10.09884 -0.301749 0.173683 -0.496983 3.00486 7.23003 6.27931 -0.012026 0.050085 -0.005115 3.76202 6.71277 13.27275 -0.021172 -0.001360 -0.055286 1.61609 7.42942 2.49391 0.003966 0.005810 0.026652 1.40408 7.58213 9.65039 -0.056749 0.132609 -0.035279 4.11017 9.66701 6.28089 0.020318 -0.020319 0.030806 3.65837 9.21012 13.83994 0.009467 0.011934 0.016845 4.64460 7.88531 4.34328 0.011717 0.004278 0.037181 4.28641 8.47814 11.32577 0.160798 -0.059205 -0.007494 2.27596 9.10900 4.49739 -0.011154 0.025120 0.039429 1.83018 8.34813 12.16481 -0.031938 0.058351 -0.013492 2.70045 5.62431 8.39224 0.070995 0.017142 -0.071228 0.28041 6.25708 7.65577 -0.020423 0.060217 -0.085946 8.98599 5.21422 15.92890 -0.020398 -0.034419 -0.008964 5.43753 9.62382 2.44379 0.011123 -0.012185 0.017204 5.60880 0.78033 10.33861 0.070762 -0.059475 0.261497 7.96584 1.89758 6.00423 -0.025179 0.020434 0.047379 7.66086 1.97233 13.03557 -0.013365 -0.016511 0.015914 6.33914 2.30596 2.53196 -0.011601 0.025312 0.010232 6.42018 3.16217 9.60558 0.086708 -0.053129 0.208620 8.56655 4.33340 6.63840 -0.012875 -0.089096 -0.029719 9.03118 4.17261 13.71964 0.000957 -0.005293 0.003343 9.50238 3.20729 4.35038 0.047929 -0.033589 0.007529 9.22310 3.17975 11.40751 1.113412 -0.322988 -1.770803 6.98005 3.94776 4.55312 -0.041143 0.011503 0.018708 6.88441 4.24536 12.04922 0.005354 0.002186 0.008955 7.39455 0.94838 8.42524 -0.094687 0.025743 0.090020 6.50960 0.93319 15.21927 -0.032758 0.006695 0.007309 4.95317 1.81032 7.91203 0.080751 0.016196 0.099114 3.82327 1.47527 15.48142 0.035993 0.020115 -0.012598 5.40081 4.76328 2.47208 -0.006938 -0.003801 -0.004692 5.72889 5.64051 10.25825 -0.197508 0.059943 -0.331701 8.05086 6.77733 5.88571 -0.034446 0.040237 0.009355 8.25626 7.00524 13.69212 0.006623 -0.056035 0.060391 6.37924 7.16884 2.51406 0.011133 0.018886 0.017999 6.31915 8.09314 9.62248 -0.010324 0.133958 -0.037116 8.66875 9.20291 6.59193 0.011587 -0.017796 0.028138 8.66058 9.54394 13.89936 -0.028101 0.026458 0.001658 9.59971 8.13111 4.27945 0.059449 -0.027525 0.025268 9.12757 8.07245 11.38136 -0.582252 0.533860 1.449485 7.08244 8.86113 4.48485 -0.049711 0.038332 0.005406 6.76136 8.82688 12.16199 0.015282 0.000443 0.014431 7.56425 6.05952 8.42406 -0.027767 -0.005469 0.003531 6.58106 5.57801 15.05129 -0.023747 0.010006 -0.002649 5.06937 6.63853 7.82524 0.015355 0.023035 -0.038848 4.14521 5.70645 15.90042 0.047463 -0.000223 -0.019713 5.59290 3.34040 16.11373 0.020043 0.054887 0.001542 5.23922 2.50652 13.55780 0.012977 -0.038332 -0.032629 8.04209 7.53072 16.34976 -0.021224 -0.035060 -0.038875 1.20273 3.55747 15.76718 0.009276 -0.025005 0.010821 1.78395 6.29841 14.86783 -0.064586 -0.052263 0.004981 6.04109 5.37632 17.71696 -0.020789 -0.009192 0.000558 3.74408 6.61310 18.70084 -0.081584 0.049421 -0.087730 1.00570 1.09031 2.51267 0.003302 -0.016221 -0.014119 1.94674 2.90037 1.69924 0.007514 -0.015469 -0.006283 0.93543 5.96285 2.56643 0.010549 0.011791 -0.012530 2.04724 7.67811 1.65985 0.000364 -0.016792 0.000571 5.77267 0.81621 2.53088 0.002752 -0.015581 -0.028451 6.71537 2.57148 1.67677 0.000101 -0.012312 0.002542 5.77530 5.68547 2.53725 0.013206 0.018700 -0.011769 6.76885 7.42156 1.66092 0.003627 -0.019394 0.003551 6.00483 2.17423 13.03587 -0.017541 -0.001178 -0.020507 0.77031 0.11956 14.50556 0.012002 0.005660 0.002494 7.48229 8.31943 16.26138 -0.016853 -0.034560 -0.033819 1.47180 2.61728 15.82246 0.006064 0.016424 0.005342 1.34307 5.93533 15.65750 0.057331 0.024253 0.025704 6.98135 5.27808 17.93424 0.077149 0.027623 0.069428 4.62312 6.19505 18.79632 -0.095262 0.076408 0.045372 3.62502 6.57910 17.72858 -0.091047 0.060383 0.258613 ----------------------------------------------------------------------------------- total drift: 0.076070 0.073265 -0.005558 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1541667671 eV energy without entropy= -847.1657626169 energy(sigma->0) = -847.15803205 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.474 2.005 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.971 0.493 2.088 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.514 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.125 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 0.943 0.467 2.029 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 0.904 0.443 1.950 29 0.624 0.959 0.476 2.060 30 0.628 0.976 0.493 2.096 31 0.626 0.973 0.493 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 4.228 35 1.237 2.977 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 1.235 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 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 4.220 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 2.989 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.991 0.007 4.238 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 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 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 2.994 0.007 4.243 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.240 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 2.968 0.008 4.219 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 2.977 0.005 4.212 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.963 0.006 4.207 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.211 91 1.231 3.008 0.005 4.244 92 1.241 2.982 0.007 4.229 93 1.231 3.007 0.005 4.242 94 1.238 2.972 0.006 4.216 95 1.233 2.991 0.005 4.229 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.209 98 1.245 2.959 0.011 4.215 99 1.243 2.962 0.011 4.215 100 1.241 2.968 0.010 4.219 101 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 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.154 0.006 0.000 0.161 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.14 239.34 16.13 363.61 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1052.606 User time (sec): 876.814 System time (sec): 175.792 Elapsed time (sec): 1053.775 Maximum memory used (kb): 941476. Average memory used (kb): N/A Minor page faults: 296170 Major page faults: 0 Voluntary context switches: 22263