vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 00:18:04 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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 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 1.59 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- 43 1.64 39 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 0.330 0.590 0.618- 39 1.62 99 1.64 51 1.64 94 1.68 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 1.63 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.839 0.539- 57 1.62 51 1.62 55 1.63 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 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.839 0.353 0.536- 72 1.58 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 0.818 0.656 0.650- 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 1.66 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.386 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.543 0.216 0.649- 95 1.62 78 1.62 96 1.66 76 1.67 31 0.569 0.512 0.697- 92 1.64 95 1.64 100 1.65 94 1.68 32 0.072 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.029 0.438- 12 1.62 1 1.63 34 0.302 0.241 0.268- 2 1.63 6 1.63 35 0.299 0.186 0.552- 3 1.64 7 1.66 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.359 0.437 0.595- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.59 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.152 0.069 0.638- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.897 0.229 0.658- 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 0.379 0.687 0.565- 14 1.62 10 1.64 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.945 0.591- 3 1.62 14 1.63 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.863 0.520- 12 1.63 14 1.63 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 0.920 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 0.785 0.200 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 0.924 0.427 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 1.58 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.706 0.435 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.151 0.662- 30 1.62 3 1.64 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 0.840 0.718 0.585- 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 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.68 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.693 0.906 0.519- 28 1.64 26 1.66 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.669 0.580 0.648- 24 1.63 31 1.64 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.420 0.589 0.679- 10 1.68 31 1.68 95 0.569 0.344 0.691- 30 1.62 31 1.64 96 0.540 0.264 0.581- 110 0.98 30 1.66 97 0.828 0.778 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.63 99 0.173 0.642 0.629- 114 0.97 10 1.64 100 0.631 0.531 0.762- 115 0.99 31 1.65 101 0.375 0.685 0.794- 117 0.95 116 1.01 102 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 0.615 0.225 0.558- 96 0.98 111 0.082 0.012 0.620- 45 0.98 112 0.767 0.856 0.694- 97 0.97 113 0.150 0.271 0.676- 98 0.98 114 0.126 0.611 0.664- 99 0.97 115 0.730 0.533 0.770- 100 0.99 116 0.464 0.633 0.799- 101 1.01 117 0.357 0.690 0.755- 101 0.95 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 0.302610140 0.087934200 0.608716080 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345081940 0.345294010 0.536128710 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.330334500 0.589923840 0.618151600 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.345934390 0.838819860 0.539093690 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814458410 0.121172120 0.616732900 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.838685600 0.352509310 0.535827610 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.817771390 0.655509900 0.650396780 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.841661850 0.855174160 0.544498440 0.964880400 0.386089020 0.651078110 0.543455380 0.215589020 0.648522750 0.569044020 0.512393290 0.696520390 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.299217880 0.186083940 0.551997720 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.358894130 0.436511830 0.594817160 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198744240 0.407121870 0.513266980 0.267386660 0.070075480 0.356091680 0.151946240 0.069046950 0.637754030 0.014060210 0.144516440 0.335923740 0.897243020 0.229273950 0.658491000 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.378939950 0.687428710 0.564687740 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.377022200 0.944778910 0.591211010 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.186974560 0.862965140 0.519516380 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.919654760 0.535258500 0.679643640 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785214400 0.200447790 0.556120410 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924079310 0.427134420 0.585745610 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706059580 0.435154500 0.514376960 0.758857240 0.097326340 0.359627710 0.668034900 0.098152130 0.650585740 0.508313220 0.185781620 0.337721450 0.392965520 0.151233170 0.661772710 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.839746310 0.717722810 0.584931350 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.886873150 0.977754040 0.593645010 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693225580 0.905797250 0.519073800 0.776272950 0.621851440 0.359577360 0.668617680 0.579982230 0.647775230 0.520238550 0.681272050 0.334016810 0.420097870 0.588869380 0.679294970 0.568704730 0.344389700 0.690694050 0.539823980 0.264264570 0.580825970 0.827881480 0.777521220 0.698361100 0.121154240 0.366866950 0.674030220 0.173081200 0.642431860 0.629459620 0.631134980 0.531458000 0.761648740 0.374708580 0.684523650 0.794148440 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 0.615190650 0.224836190 0.558213710 0.081983530 0.012295480 0.619531640 0.766749020 0.855651940 0.694366260 0.149953970 0.270661230 0.676032950 0.126420550 0.610735900 0.663669410 0.730080590 0.533013970 0.770247100 0.463726520 0.632533800 0.799004370 0.356933480 0.689761540 0.754524480 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 0.30261014 0.08793420 0.60871608 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34508194 0.34529401 0.53612871 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33033450 0.58992384 0.61815160 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34593439 0.83881986 0.53909369 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81445841 0.12117212 0.61673290 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83868560 0.35250931 0.53582761 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81777139 0.65550990 0.65039678 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84166185 0.85517416 0.54449844 0.96488040 0.38608902 0.65107811 0.54345538 0.21558902 0.64852275 0.56904402 0.51239329 0.69652039 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29921788 0.18608394 0.55199772 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35889413 0.43651183 0.59481716 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19874424 0.40712187 0.51326698 0.26738666 0.07007548 0.35609168 0.15194624 0.06904695 0.63775403 0.01406021 0.14451644 0.33592374 0.89724302 0.22927395 0.65849100 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.37893995 0.68742871 0.56468774 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37702220 0.94477891 0.59121101 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18697456 0.86296514 0.51951638 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.91965476 0.53525850 0.67964364 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78521440 0.20044779 0.55612041 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92407931 0.42713442 0.58574561 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70605958 0.43515450 0.51437696 0.75885724 0.09732634 0.35962771 0.66803490 0.09815213 0.65058574 0.50831322 0.18578162 0.33772145 0.39296552 0.15123317 0.66177271 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.83974631 0.71772281 0.58493135 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88687315 0.97775404 0.59364501 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69322558 0.90579725 0.51907380 0.77627295 0.62185144 0.35957736 0.66861768 0.57998223 0.64777523 0.52023855 0.68127205 0.33401681 0.42009787 0.58886938 0.67929497 0.56870473 0.34438970 0.69069405 0.53982398 0.26426457 0.58082597 0.82788148 0.77752122 0.69836110 0.12115424 0.36686695 0.67403022 0.17308120 0.64243186 0.62945962 0.63113498 0.53145800 0.76164874 0.37470858 0.68452365 0.79414844 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 0.61519065 0.22483619 0.55821371 0.08198353 0.01229548 0.61953164 0.76674902 0.85565194 0.69436626 0.14995397 0.27066123 0.67603295 0.12642055 0.61073590 0.66366941 0.73008059 0.53301397 0.77024710 0.46372652 0.63253380 0.79900437 0.35693348 0.68976154 0.75452448 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.94873004 0.85685898 14.26080553 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36258885 3.36465533 12.56025186 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.21888508 5.74840667 14.48185788 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.37089540 8.17372914 12.62971446 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93634337 1.18073991 14.44862103 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17242087 3.43496352 12.55319778 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.96862611 6.38749823 15.23728763 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20142240 8.33309067 12.75633521 9.40210338 3.76217496 15.25324962 5.29560313 2.10076840 15.19338346 5.54494702 4.99292418 16.31785681 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91567477 1.81326146 12.93202594 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.49717925 4.25351096 13.93518608 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93662747 3.96712578 12.02465456 2.60550118 0.68283790 8.34240193 1.48061279 0.67281558 14.94109733 0.13700719 1.40821444 7.86991389 8.74302310 2.23411874 15.42691643 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.69251213 6.69852533 13.22932367 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67382496 9.20622803 13.85070235 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82193994 8.40900847 12.17106351 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.96141027 5.21573011 15.92247371 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65138038 1.95322741 13.02861101 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00452450 4.16213447 13.72266071 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88007049 4.24028470 12.05065882 7.39454778 0.94837900 8.42524291 6.50954584 0.95642576 15.24171453 4.95316668 1.81031556 7.91203006 3.82918178 1.47366440 15.50379928 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.18275676 6.99372073 13.70358449 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64197577 9.52754825 13.90772533 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75501188 8.82637826 12.16069488 7.56425203 6.05951942 8.42406333 6.51522463 5.65153244 15.17587080 5.06937091 6.63853286 7.82523894 4.09356808 5.73813168 15.91430518 5.54164087 3.35584344 16.18135918 5.26021760 2.57507853 13.60740496 8.06714206 7.57641557 16.36098038 1.18056568 3.57486896 15.79096430 1.68655860 6.26006162 14.74677855 6.14998121 5.17869682 17.84366295 3.65128031 6.67021749 18.60505552 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 5.99461455 2.19087578 13.07765217 0.79887375 0.11981109 14.51418901 7.47144781 8.33774631 16.26739054 1.46119947 2.63740964 15.83788362 1.23188229 5.95120605 15.54823456 7.11413889 5.19385869 18.04510258 4.51869960 6.16361176 18.71881870 3.47807405 6.72125717 17.67675807 -------------------------------------------------------------------------------------------------------- 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 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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 1348 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) : 0.4228953E+04 (-0.2386154E+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 = 45846.15383323 -Hartree energ DENC = -75955.75815733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62149137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01954877 eigenvalues EBANDS = -1934.10497703 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.95255787 eV energy without entropy = 4228.97210665 energy(sigma->0) = 4228.95907413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4659051E+04 (-0.4558921E+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 = 45846.15383323 -Hartree energ DENC = -75955.75815733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62149137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01120220 eigenvalues EBANDS = -6593.18663556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.09834968 eV energy without entropy = -430.10955187 energy(sigma->0) = -430.10208374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5130022E+03 (-0.5107890E+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 = 45846.15383323 -Hartree energ DENC = -75955.75815733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62149137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01228286 eigenvalues EBANDS = -7106.18994469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.10057814 eV energy without entropy = -943.11286101 energy(sigma->0) = -943.10467243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225999E+02 (-0.1221368E+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 = 45846.15383323 -Hartree energ DENC = -75955.75815733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62149137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01218228 eigenvalues EBANDS = -7118.44983812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.36057215 eV energy without entropy = -955.37275444 energy(sigma->0) = -955.36463292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4036838E+00 (-0.4031277E+00) number of electron 559.9999565 magnetization augmentation part 51.8886560 magnetization Broyden mixing: rms(total) = 0.81179E+01 rms(broyden)= 0.81122E+01 rms(prec ) = 0.84300E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -75955.75815733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62149137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01216080 eigenvalues EBANDS = -7118.85350039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.76425591 eV energy without entropy = -955.77641671 energy(sigma->0) = -955.76830951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081254E+03 (-0.4715005E+02) number of electron 559.9999641 magnetization augmentation part 42.2389359 magnetization Broyden mixing: rms(total) = 0.37593E+01 rms(broyden)= 0.37570E+01 rms(prec ) = 0.37920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 1.1333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77262.13305154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.58664625 PAW double counting = 45867.04895463 -45470.40521347 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5764.61883160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63889569 eV energy without entropy = -847.65049152 energy(sigma->0) = -847.64276097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4624736E+00 (-0.1439904E+01) number of electron 559.9999644 magnetization augmentation part 41.5611505 magnetization Broyden mixing: rms(total) = 0.14612E+01 rms(broyden)= 0.14610E+01 rms(prec ) = 0.14892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 1.2779 1.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77470.00056866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.67220108 PAW double counting = 65443.64408826 -65046.65835477 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5567.71638807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17642209 eV energy without entropy = -847.18801794 energy(sigma->0) = -847.18028737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3328497E+00 (-0.9617142E-01) number of electron 559.9999643 magnetization augmentation part 41.7749824 magnetization Broyden mixing: rms(total) = 0.59359E+00 rms(broyden)= 0.59357E+00 rms(prec ) = 0.61088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 1.0864 1.0864 2.5029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77567.40164971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.63071426 PAW double counting = 75443.80020049 -75046.86494210 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5473.89049544 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84357243 eV energy without entropy = -846.85516828 energy(sigma->0) = -846.84743772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4344795E-01 (-0.4136424E-01) number of electron 559.9999643 magnetization augmentation part 41.6995678 magnetization Broyden mixing: rms(total) = 0.85750E-01 rms(broyden)= 0.85706E-01 rms(prec ) = 0.96229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.5206 1.0368 1.0368 1.4031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77692.47040145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54834232 PAW double counting = 83269.77736850 -82873.41926384 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5354.11877010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80012449 eV energy without entropy = -846.81172034 energy(sigma->0) = -846.80398977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6343253E-02 (-0.7092977E-02) number of electron 559.9999643 magnetization augmentation part 41.6575671 magnetization Broyden mixing: rms(total) = 0.59282E-01 rms(broyden)= 0.59253E-01 rms(prec ) = 0.67476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 2.5543 1.6692 1.0272 1.0272 0.6512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77715.61619039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08641922 PAW double counting = 82825.48402183 -82429.09016175 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5331.55315672 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80646774 eV energy without entropy = -846.81806359 energy(sigma->0) = -846.81033302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3458165E-03 (-0.6531801E-03) number of electron 559.9999643 magnetization augmentation part 41.6705634 magnetization Broyden mixing: rms(total) = 0.33411E-01 rms(broyden)= 0.33408E-01 rms(prec ) = 0.42247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.5087 2.2454 1.0283 1.0283 1.0140 1.0140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77726.65419459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19568865 PAW double counting = 82612.82579638 -82216.35201105 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5320.70400138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80612192 eV energy without entropy = -846.81771777 energy(sigma->0) = -846.80998721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.9658464E-03 (-0.6832805E-03) number of electron 559.9999643 magnetization augmentation part 41.6712757 magnetization Broyden mixing: rms(total) = 0.11623E-01 rms(broyden)= 0.11611E-01 rms(prec ) = 0.20801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 2.9492 2.5193 1.1471 1.1471 0.9014 0.9273 0.9273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77743.78347404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33518704 PAW double counting = 82296.78000222 -81900.24127088 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5303.78013218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80708777 eV energy without entropy = -846.81868362 energy(sigma->0) = -846.81095305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3027046E-02 (-0.4321334E-03) number of electron 559.9999643 magnetization augmentation part 41.6763022 magnetization Broyden mixing: rms(total) = 0.13311E-01 rms(broyden)= 0.13305E-01 rms(prec ) = 0.17508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 3.1143 2.5438 1.1600 1.1600 1.1436 1.1436 0.8877 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77756.68321810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40744363 PAW double counting = 82198.16253922 -81801.57638809 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.00309155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81011482 eV energy without entropy = -846.82171067 energy(sigma->0) = -846.81398010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3808176E-02 (-0.2828056E-03) number of electron 559.9999643 magnetization augmentation part 41.6755953 magnetization Broyden mixing: rms(total) = 0.92453E-02 rms(broyden)= 0.92367E-02 rms(prec ) = 0.12164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6052 3.4893 2.4152 2.2720 1.1523 1.1523 0.8945 1.0305 1.0204 1.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77764.20618516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43420768 PAW double counting = 82246.85415397 -81850.26756298 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.51113658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81392299 eV energy without entropy = -846.82551884 energy(sigma->0) = -846.81778828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4791543E-02 (-0.1248279E-03) number of electron 559.9999643 magnetization augmentation part 41.6736395 magnetization Broyden mixing: rms(total) = 0.38080E-02 rms(broyden)= 0.38019E-02 rms(prec ) = 0.55167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7111 4.7927 2.7705 2.4868 1.0865 1.0865 1.0842 1.0842 0.9198 0.9198 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77773.11531934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47004650 PAW double counting = 82345.88451021 -81949.30515266 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5274.63539933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81871454 eV energy without entropy = -846.83031039 energy(sigma->0) = -846.82257982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2089570E-02 (-0.4041256E-04) number of electron 559.9999643 magnetization augmentation part 41.6724781 magnetization Broyden mixing: rms(total) = 0.36959E-02 rms(broyden)= 0.36947E-02 rms(prec ) = 0.43686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7090 5.3039 2.8194 2.4741 1.0135 1.0135 1.1456 1.1456 1.0360 1.0360 0.8626 0.9491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77777.17316852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47447383 PAW double counting = 82358.54001229 -81961.96415813 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5270.58056366 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82080410 eV energy without entropy = -846.83239996 energy(sigma->0) = -846.82466939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1015738E-02 (-0.2046494E-04) number of electron 559.9999643 magnetization augmentation part 41.6726715 magnetization Broyden mixing: rms(total) = 0.24869E-02 rms(broyden)= 0.24852E-02 rms(prec ) = 0.29650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7288 5.6597 2.8225 2.4576 1.3598 1.3598 1.2467 1.0585 1.0585 0.8713 0.8713 0.9898 0.9898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77778.29702605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47000419 PAW double counting = 82344.43039072 -81947.85517745 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5269.45261134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82181984 eV energy without entropy = -846.83341569 energy(sigma->0) = -846.82568513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.7383594E-03 (-0.2814200E-05) number of electron 559.9999643 magnetization augmentation part 41.6728939 magnetization Broyden mixing: rms(total) = 0.13179E-02 rms(broyden)= 0.13177E-02 rms(prec ) = 0.16931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8710 6.9017 3.2290 2.5360 2.4714 0.9611 0.9611 1.1864 1.1864 1.0464 1.0464 0.8694 0.9636 0.9636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77779.00596526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46688550 PAW double counting = 82333.89015814 -81937.31581279 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5268.74042387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82255820 eV energy without entropy = -846.83415405 energy(sigma->0) = -846.82642349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5540474E-03 (-0.3965017E-05) number of electron 559.9999643 magnetization augmentation part 41.6732123 magnetization Broyden mixing: rms(total) = 0.73061E-03 rms(broyden)= 0.72997E-03 rms(prec ) = 0.87522E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8609 7.1156 3.3874 2.5985 2.4842 1.2694 1.2694 0.9858 0.9858 1.0289 1.0289 0.8701 0.8701 1.0795 1.0795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77779.71946343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46431206 PAW double counting = 82327.16875200 -81930.59528978 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5268.02402318 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82311225 eV energy without entropy = -846.83470810 energy(sigma->0) = -846.82697753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.9817147E-04 (-0.3264678E-05) number of electron 559.9999643 magnetization augmentation part 41.6729558 magnetization Broyden mixing: rms(total) = 0.67981E-03 rms(broyden)= 0.67863E-03 rms(prec ) = 0.75414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8180 7.3602 3.5073 2.7984 2.4763 1.2831 1.2831 0.9833 0.9833 1.1155 1.1155 0.9615 0.8999 0.8999 0.8012 0.8012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77779.84086422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46700596 PAW double counting = 82328.54699624 -81931.97328884 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5267.90565963 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82321042 eV energy without entropy = -846.83480627 energy(sigma->0) = -846.82707571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3423931E-04 (-0.3365727E-06) number of electron 559.9999643 magnetization augmentation part 41.6730973 magnetization Broyden mixing: rms(total) = 0.59102E-03 rms(broyden)= 0.59098E-03 rms(prec ) = 0.63882E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8157 7.4192 3.6877 2.8084 2.4526 1.4402 1.3297 1.3297 1.0582 1.0582 0.8579 0.8946 0.8946 0.9840 0.9840 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77779.88453602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46674215 PAW double counting = 82327.88396934 -81931.30927453 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5267.86274568 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82324466 eV energy without entropy = -846.83484051 energy(sigma->0) = -846.82710994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2052660E-04 (-0.2032087E-06) number of electron 559.9999643 magnetization augmentation part 41.6731270 magnetization Broyden mixing: rms(total) = 0.28269E-03 rms(broyden)= 0.28258E-03 rms(prec ) = 0.31759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9025 7.8892 4.6521 2.9260 2.4925 2.1534 1.2796 1.2796 1.0042 1.0042 1.0229 1.0229 0.8642 0.8642 0.9869 0.9869 0.9567 0.9567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77779.91706253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46722593 PAW double counting = 82329.77082771 -81933.19563275 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5267.83122361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82326519 eV energy without entropy = -846.83486104 energy(sigma->0) = -846.82713047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1018184E-04 (-0.1619054E-06) number of electron 559.9999643 magnetization augmentation part 41.6731103 magnetization Broyden mixing: rms(total) = 0.13001E-03 rms(broyden)= 0.12984E-03 rms(prec ) = 0.15048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9051 7.9319 4.8376 2.8619 2.4569 2.4569 1.4037 1.4037 0.9790 0.9790 1.0458 1.0458 1.0369 1.0369 1.0976 1.0733 0.8635 0.8911 0.8911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77779.97529545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46785166 PAW double counting = 82330.32931266 -81933.75380331 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5267.77394101 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82327537 eV energy without entropy = -846.83487122 energy(sigma->0) = -846.82714065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3035399E-05 (-0.6332208E-07) number of electron 559.9999643 magnetization augmentation part 41.6731103 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45846.15383323 -Hartree energ DENC = -77780.00195461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46816246 PAW double counting = 82330.87594292 -81934.30058597 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5267.74744328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82327840 eV energy without entropy = -846.83487426 energy(sigma->0) = -846.82714369 -------------------------------------------------------------------------------------------------------- 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 -90.2899 2 -90.2891 3 -90.2126 4 -89.9503 5 -90.0446 6 -90.2139 7 -90.3964 8 -90.1691 9 -90.2313 10 -90.2245 11 -89.9220 12 -90.4117 13 -90.2011 14 -90.3302 15 -90.4418 16 -90.2695 17 -91.1728 18 -89.9654 19 -90.3795 20 -90.1851 21 -90.4552 22 -90.2282 23 -90.1620 24 -90.6752 25 -89.9436 26 -90.5604 27 -90.1789 28 -91.1749 29 -90.7847 30 -90.6580 31 -90.7233 32 -75.4385 33 -76.2874 34 -76.1425 35 -75.9916 36 -76.4536 37 -76.1059 38 -76.1349 39 -75.8430 40 -76.0561 41 -76.2268 42 -76.0643 43 -75.7025 44 -76.1823 45 -76.2964 46 -76.1820 47 -76.7471 48 -75.4678 49 -75.9575 50 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0.164505 1.10768 8.70983 3.42919 -0.003252 -0.005778 -0.033836 0.86185 8.51466 10.85531 0.308401 -0.154194 -0.059634 3.50580 8.47334 5.34819 -0.024653 -0.026697 -0.080207 3.37090 8.17373 12.62971 0.048926 -0.123611 0.116493 6.08976 1.66641 9.05526 0.028772 -0.052394 -0.219327 8.47391 0.94253 7.21552 0.076825 -0.034416 -0.103831 7.93634 1.18074 14.44862 0.009364 -0.033016 -0.032404 5.81565 3.57445 3.47499 0.049771 -0.008912 -0.007729 5.84833 4.11701 10.79491 -0.289341 0.858913 -0.206698 8.25403 3.36542 5.37144 0.011663 0.060647 -0.083100 8.17242 3.43496 12.55320 0.047016 -0.009965 -0.018267 6.16166 6.59339 9.01815 -0.055865 -0.081524 0.112036 8.53625 5.87040 7.14229 0.061293 0.022126 0.026819 7.96863 6.38750 15.23729 -0.085805 0.001363 -0.151477 5.88685 8.45173 3.45303 0.041086 0.002563 0.004548 5.75108 8.99104 10.84739 0.351732 -0.642623 0.553442 8.35242 8.26439 5.29994 0.009134 0.011991 -0.105597 8.20142 8.33309 12.75634 0.026142 0.084579 -0.067950 9.40210 3.76217 15.25325 0.156959 -0.074894 -0.020678 5.29560 2.10077 15.19338 -0.120427 0.039649 -0.069145 5.54495 4.99292 16.31786 -0.115726 0.097712 -0.542300 0.69799 0.14651 2.41642 -0.012827 -0.015936 0.018324 0.79461 0.27824 10.26788 -0.113735 0.006643 -0.066337 2.93808 2.34424 6.28344 0.006186 0.009106 0.032016 2.91567 1.81326 12.93203 -0.007581 0.016838 -0.044116 1.50512 2.61629 2.51596 0.002963 0.037399 0.008855 1.52236 2.69321 9.71735 -0.023273 -0.165617 -0.071782 4.07524 4.76882 6.27120 0.020629 -0.071449 -0.010661 3.49718 4.25351 13.93519 0.043914 -0.248499 -0.143326 4.53334 3.00847 4.30796 0.034387 -0.021002 0.007529 4.37021 3.65170 11.25589 -0.513756 -0.679455 1.183768 2.17067 4.24195 4.54961 -0.040348 0.020747 0.015794 1.93663 3.96713 12.02465 0.016080 -0.008107 -0.019749 2.60550 0.68284 8.34240 0.028477 -0.005120 -0.019159 1.48061 0.67282 14.94110 -0.026951 0.021631 0.010928 0.13701 1.40821 7.86991 -0.038729 0.026991 -0.029631 8.74302 2.23412 15.42692 -0.022405 0.032387 0.025813 0.49536 5.06854 2.56549 -0.006286 -0.016283 0.020880 0.69133 5.13438 10.09884 -0.287250 0.178714 -0.490109 3.00486 7.23003 6.27931 -0.013621 0.051436 -0.010394 3.69251 6.69853 13.22932 0.133288 0.170007 0.099446 1.61609 7.42942 2.49391 0.004953 0.003062 0.020123 1.40408 7.58213 9.65039 -0.027688 0.134463 0.047544 4.11017 9.66701 6.28089 0.019961 -0.026651 0.021000 3.67382 9.20623 13.85070 -0.000274 -0.012956 -0.032382 4.64460 7.88531 4.34328 0.014487 0.003527 0.029442 4.28641 8.47814 11.32577 0.136135 -0.025343 -0.056602 2.27596 9.10900 4.49739 -0.015142 0.024412 0.031117 1.82194 8.40901 12.17106 0.047293 -0.038422 -0.003442 2.70045 5.62431 8.39224 0.067187 0.020840 -0.072529 0.28041 6.25708 7.65577 -0.014534 0.064973 -0.082211 8.96141 5.21573 15.92247 -0.086301 0.090167 0.063152 5.43753 9.62382 2.44379 0.010417 -0.011350 0.011218 5.60880 0.78033 10.33861 0.067402 -0.049910 0.243263 7.96584 1.89758 6.00423 -0.026921 0.025958 0.036769 7.65138 1.95323 13.02861 0.021302 0.023679 -0.007389 6.33914 2.30596 2.53196 -0.011418 0.023811 0.005086 6.42018 3.16217 9.60558 0.084190 -0.053236 0.197529 8.56655 4.33340 6.63840 -0.011958 -0.089116 -0.035412 9.00452 4.16213 13.72266 0.020103 0.023246 0.023320 9.50238 3.20729 4.35038 0.052219 -0.031893 -0.000749 9.22310 3.17975 11.40751 1.049913 -0.330813 -1.714761 6.98005 3.94776 4.55312 -0.045005 0.012524 0.010983 6.88007 4.24028 12.05066 0.028719 0.002005 -0.008158 7.39455 0.94838 8.42524 -0.092360 0.025241 0.080080 6.50955 0.95643 15.24171 -0.068240 0.017325 -0.002048 4.95317 1.81032 7.91203 0.075928 0.016770 0.088520 3.82918 1.47366 15.50380 0.158210 0.033492 0.027682 5.40081 4.76328 2.47208 -0.007751 -0.001519 -0.010910 5.72889 5.64051 10.25825 -0.190271 0.058239 -0.335463 8.05086 6.77733 5.88571 -0.033803 0.041812 0.003265 8.18276 6.99372 13.70358 0.105646 -0.086137 0.138320 6.37924 7.16884 2.51406 0.011301 0.016573 0.012134 6.31915 8.09314 9.62248 -0.013618 0.122052 -0.052268 8.66875 9.20291 6.59193 0.010660 -0.025286 0.017534 8.64198 9.52755 13.90773 0.022581 0.016410 -0.006383 9.59971 8.13111 4.27945 0.063701 -0.027466 0.017054 9.12757 8.07245 11.38136 -0.739372 0.416435 1.663283 7.08244 8.86113 4.48485 -0.053748 0.037829 -0.002811 6.75501 8.82638 12.16069 0.051499 -0.008413 0.011314 7.56425 6.05952 8.42406 -0.021055 -0.007485 -0.005650 6.51522 5.65153 15.17587 0.129501 -0.016099 -0.007712 5.06937 6.63853 7.82524 0.008640 0.020449 -0.047491 4.09357 5.73813 15.91431 0.447345 -0.297417 0.345682 5.54164 3.35584 16.18136 -0.045293 -0.009524 -0.150959 5.26022 2.57508 13.60740 0.021020 -0.098564 0.016820 8.06714 7.57642 16.36098 0.020549 -0.111735 -0.033030 1.18057 3.57487 15.79096 -0.055361 -0.041650 -0.029924 1.68656 6.26006 14.74678 0.337370 0.044338 0.175731 6.14998 5.17870 17.84366 -0.312329 0.511350 0.022692 3.65128 6.67022 18.60506 1.284327 -0.606651 2.142943 1.00570 1.09031 2.51267 0.003063 -0.016789 -0.012920 1.94674 2.90037 1.69924 0.007429 -0.015813 -0.004022 0.93543 5.96285 2.56643 0.010019 0.010900 -0.010935 2.04724 7.67811 1.65985 0.000087 -0.016160 0.003461 5.77267 0.81621 2.53088 0.002804 -0.015747 -0.027394 6.71537 2.57148 1.67677 0.000210 -0.012492 0.003941 5.77530 5.68547 2.53725 0.013272 0.018040 -0.010387 6.76885 7.42156 1.66092 0.003957 -0.019202 0.005586 5.99461 2.19088 13.07765 -0.003867 -0.001797 -0.041728 0.79887 0.11981 14.51419 -0.052055 -0.030777 -0.017889 7.47145 8.33775 16.26739 -0.008712 0.032676 0.005118 1.46120 2.63741 15.83788 0.004317 0.025771 0.000401 1.23188 5.95121 15.54823 -0.004200 -0.039857 0.163113 7.11414 5.19386 18.04510 -0.733944 0.081406 -0.400359 4.51870 6.16361 18.71882 -1.307362 0.821680 -0.400622 3.47807 6.72126 17.67676 -0.017553 -0.103638 -1.451981 ----------------------------------------------------------------------------------- total drift: 0.086125 0.091313 0.033351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8232784044 eV energy without entropy= -846.8348742556 energy(sigma->0) = -846.82714369 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.987 0.503 2.121 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.531 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.922 0.470 1.996 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.957 0.482 2.059 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 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 0.941 0.465 2.024 25 0.629 0.982 0.500 2.112 26 0.616 0.967 0.503 2.085 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.439 1.940 29 0.624 0.958 0.476 2.058 30 0.627 0.974 0.491 2.092 31 0.614 0.937 0.464 2.015 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 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 1.235 2.986 0.006 4.226 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 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 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.221 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 1.229 2.973 0.005 4.207 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 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.983 0.006 4.229 93 1.231 3.007 0.005 4.242 94 1.235 2.950 0.005 4.190 95 1.233 2.990 0.005 4.229 96 1.245 2.983 0.010 4.238 97 1.244 2.954 0.011 4.208 98 1.245 2.957 0.011 4.213 99 1.245 2.958 0.011 4.213 100 1.233 2.962 0.009 4.203 101 1.247 2.939 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 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.152 0.006 0.000 0.158 115 0.145 0.005 0.000 0.151 116 0.145 0.005 0.000 0.150 117 0.164 0.007 0.000 0.172 -------------------------------------------------- tot 108.11 239.25 16.08 363.44 total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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): 1102.130 User time (sec): 908.868 System time (sec): 193.261 Elapsed time (sec): 1103.992 Maximum memory used (kb): 941464. Average memory used (kb): N/A Minor page faults: 306641 Major page faults: 0 Voluntary context switches: 24919