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 10:20:54 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 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.68 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 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 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 0.540- 51 1.62 55 1.63 57 1.63 59 1.64 15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 0.655 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 0.856 0.544- 90 1.64 82 1.65 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.543 0.214 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.571 0.511 0.694- 92 1.63 95 1.64 100 1.64 94 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 0.299 0.186 0.552- 3 1.64 7 1.66 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.595- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.68 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.151 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 0.230 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 0.385 0.689 0.567- 14 1.62 10 1.64 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.945 0.591- 3 1.62 14 1.63 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 26 1.62 14 1.63 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.861 0.519- 14 1.64 12 1.64 60 0.277 0.577 0.358- 8 1.63 9 1.63 61 0.029 0.642 0.327- 23 1.62 8 1.62 62 0.921 0.536 0.680- 29 1.67 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 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 0.428 0.586- 21 1.61 29 1.63 71 0.975 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.706 0.435 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.662- 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 0.843 0.718 0.585- 28 1.65 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 0.979 0.594- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.67 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.66 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.672 0.577 0.646- 24 1.63 31 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.424 0.585 0.680- 31 1.64 10 1.67 95 0.569 0.343 0.690- 30 1.61 31 1.64 96 0.540 0.263 0.580- 110 0.98 30 1.65 97 0.828 0.777 0.698- 112 0.97 24 1.64 98 0.122 0.366 0.674- 113 0.98 29 1.62 99 0.181 0.645 0.633- 114 0.97 10 1.63 100 0.624 0.541 0.760- 115 0.98 31 1.64 101 0.382 0.681 0.795- 117 0.97 116 0.98 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.616 0.225 0.558- 96 0.98 111 0.081 0.012 0.619- 45 0.98 112 0.768 0.856 0.695- 97 0.97 113 0.150 0.270 0.676- 98 0.98 114 0.128 0.610 0.665- 99 0.97 115 0.722 0.535 0.766- 100 0.98 116 0.469 0.631 0.799- 101 0.98 117 0.367 0.683 0.754- 101 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.128209070 0.127878220 0.385805960 0.373878220 0.121776770 0.306941700 0.301758720 0.087212940 0.608306800 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345484790 0.345215830 0.536434910 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.334991560 0.588338020 0.619423790 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.347204720 0.836927560 0.539598060 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814419100 0.121595940 0.616725730 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839069290 0.352990580 0.535873080 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.819338580 0.655482960 0.649702030 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842317490 0.856308680 0.544344260 0.965745670 0.385978230 0.651051240 0.542697690 0.214112060 0.647814400 0.570899620 0.510646290 0.694293290 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.299272040 0.185891640 0.551770020 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360672940 0.434922190 0.595112560 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199084080 0.407060020 0.513310780 0.267386660 0.070075480 0.356091680 0.150865720 0.069755960 0.637300230 0.014060210 0.144516440 0.335923740 0.896161750 0.230304100 0.658607840 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.384830390 0.688570690 0.566912040 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376751190 0.944677940 0.591092040 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.188191880 0.860596480 0.519398140 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.920941230 0.535770830 0.679758190 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785674910 0.200933690 0.556100920 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924438010 0.427974120 0.585801660 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706412980 0.435369430 0.514277840 0.758857240 0.097326340 0.359627710 0.667894110 0.097351070 0.650296540 0.508313220 0.185781620 0.337721450 0.392994400 0.149835340 0.661579890 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.843092380 0.718308580 0.584811630 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.887414640 0.978595720 0.593580790 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693664240 0.905914510 0.519069800 0.776272950 0.621851440 0.359577360 0.671994060 0.577087700 0.646316990 0.520238550 0.681272050 0.334016810 0.423549980 0.585487180 0.680327550 0.569462960 0.342934160 0.689726920 0.539819630 0.262785180 0.580238840 0.827681870 0.776531570 0.698217980 0.121689210 0.366064600 0.673609980 0.180955450 0.644839150 0.632670100 0.623741020 0.540585540 0.759658050 0.381789920 0.680700060 0.794811640 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 0.615959000 0.224715920 0.557731280 0.080711770 0.012489070 0.619404570 0.767717880 0.855868650 0.694631930 0.150148890 0.269948850 0.675770500 0.127891660 0.610124640 0.664751960 0.722445900 0.534657870 0.766054840 0.468793930 0.631011040 0.799065400 0.366648070 0.683071880 0.753986090 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 0.30175872 0.08721294 0.60830680 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34548479 0.34521583 0.53643491 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33499156 0.58833802 0.61942379 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34720472 0.83692756 0.53959806 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81441910 0.12159594 0.61672573 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83906929 0.35299058 0.53587308 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81933858 0.65548296 0.64970203 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84231749 0.85630868 0.54434426 0.96574567 0.38597823 0.65105124 0.54269769 0.21411206 0.64781440 0.57089962 0.51064629 0.69429329 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29927204 0.18589164 0.55177002 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36067294 0.43492219 0.59511256 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19908408 0.40706002 0.51331078 0.26738666 0.07007548 0.35609168 0.15086572 0.06975596 0.63730023 0.01406021 0.14451644 0.33592374 0.89616175 0.23030410 0.65860784 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38483039 0.68857069 0.56691204 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37675119 0.94467794 0.59109204 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18819188 0.86059648 0.51939814 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92094123 0.53577083 0.67975819 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78567491 0.20093369 0.55610092 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92443801 0.42797412 0.58580166 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70641298 0.43536943 0.51427784 0.75885724 0.09732634 0.35962771 0.66789411 0.09735107 0.65029654 0.50831322 0.18578162 0.33772145 0.39299440 0.14983534 0.66157989 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84309238 0.71830858 0.58481163 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88741464 0.97859572 0.59358079 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69366424 0.90591451 0.51906980 0.77627295 0.62185144 0.35957736 0.67199406 0.57708770 0.64631699 0.52023855 0.68127205 0.33401681 0.42354998 0.58548718 0.68032755 0.56946296 0.34293416 0.68972692 0.53981963 0.26278518 0.58023884 0.82768187 0.77653157 0.69821798 0.12168921 0.36606460 0.67360998 0.18095545 0.64483915 0.63267010 0.62374102 0.54058554 0.75965805 0.38178992 0.68070006 0.79481164 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 0.61595900 0.22471592 0.55773128 0.08071177 0.01248907 0.61940457 0.76771788 0.85586865 0.69463193 0.15014889 0.26994885 0.67577050 0.12789166 0.61012464 0.66475196 0.72244590 0.53465787 0.76605484 0.46879393 0.63101104 0.79906540 0.36664807 0.68307188 0.75398609 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.94043353 0.84983080 14.25121705 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36651435 3.36389352 12.56742541 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26426496 5.73295394 14.51166234 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.38327390 8.15528996 12.64153068 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93596032 1.18486975 14.44845305 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17615966 3.43965317 12.55426304 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.98389731 6.38723572 15.22101125 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20781116 8.34414580 12.75272313 9.41053485 3.76109539 15.25262011 5.28821995 2.08637643 15.17678846 5.56302859 4.97590086 16.26568102 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91620252 1.81138763 12.92669146 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.51451254 4.23802099 13.94210662 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93993898 3.96652309 12.02568069 2.60550118 0.68283790 8.34240193 1.47008385 0.67972440 14.93046585 0.13700719 1.40821444 7.86991389 8.73248686 2.24415685 15.42965372 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.74991047 6.70965315 13.28143386 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67118416 9.20524414 13.84791516 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.83380190 8.38592749 12.16829342 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.97394605 5.22072241 15.92515735 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65586774 1.95796217 13.02815440 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00801979 4.17031678 13.72397383 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88351413 4.24237904 12.04833667 7.39454778 0.94837900 8.42524291 6.50817393 0.94861998 15.23493924 4.95316668 1.81031556 7.91203006 3.82946319 1.46004350 15.49928196 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.21536194 6.99942866 13.70077973 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64725222 9.53574985 13.90622080 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75928633 8.82752088 12.16060117 7.56425203 6.05951942 8.42406333 6.54812516 5.62332722 15.14170762 5.06937091 6.63853286 7.82523894 4.12720654 5.70517444 15.93849614 5.54902931 3.34166019 16.15870157 5.26017522 2.56066289 13.59364987 8.06519700 7.56677211 16.35762741 1.18577860 3.56705060 15.78111906 1.76328781 6.28351903 14.82199265 6.07793210 5.26763849 17.79702570 3.72028315 6.63295921 18.62059276 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 6.00210160 2.18970383 13.06634995 0.78648131 0.12169749 14.51121206 7.48088869 8.33985800 16.27361457 1.46309883 2.63046798 15.83173503 1.24621726 5.94524973 15.57359620 7.03974403 5.20987738 17.94688765 4.56807807 6.14877350 18.72024849 3.57273612 6.65607098 17.66414484 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4233247E+04 (-0.2386522E+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 = 45936.57247055 -Hartree energ DENC = -76041.34975290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93796681 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00495898 eigenvalues EBANDS = -1934.97825805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.24730180 eV energy without entropy = 4233.24234282 energy(sigma->0) = 4233.24564881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663754E+04 (-0.4562729E+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 = 45936.57247055 -Hartree energ DENC = -76041.34975290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93796681 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02119986 eigenvalues EBANDS = -6598.74855479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.50675406 eV energy without entropy = -430.52795392 energy(sigma->0) = -430.51382068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128502E+03 (-0.5106461E+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 = 45936.57247055 -Hartree energ DENC = -76041.34975290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93796681 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01239470 eigenvalues EBANDS = -7111.58996139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.35696581 eV energy without entropy = -943.36936052 energy(sigma->0) = -943.36109738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1219833E+02 (-0.1215304E+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 = 45936.57247055 -Hartree energ DENC = -76041.34975290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93796681 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01229042 eigenvalues EBANDS = -7123.78819164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.55530036 eV energy without entropy = -955.56759077 energy(sigma->0) = -955.55939716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4005553E+00 (-0.4000108E+00) number of electron 559.9999721 magnetization augmentation part 51.8900541 magnetization Broyden mixing: rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01 rms(prec ) = 0.84364E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -76041.34975290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93796681 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01226556 eigenvalues EBANDS = -7124.18872205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.95585562 eV energy without entropy = -955.96812118 energy(sigma->0) = -955.95994414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080718E+03 (-0.4708163E+02) number of electron 559.9999770 magnetization augmentation part 42.2482811 magnetization Broyden mixing: rms(total) = 0.37638E+01 rms(broyden)= 0.37615E+01 rms(prec ) = 0.37964E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77344.82730299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.90068762 PAW double counting = 45913.65191548 -45517.02323792 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5772.88739690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.88409735 eV energy without entropy = -847.89569317 energy(sigma->0) = -847.88796262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4633569E+00 (-0.1442256E+01) number of electron 559.9999771 magnetization augmentation part 41.5689349 magnetization Broyden mixing: rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01 rms(prec ) = 0.14898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.2789 1.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77551.93133483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.05942806 PAW double counting = 65580.70765221 -65183.75320052 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5576.80452273 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.42074043 eV energy without entropy = -847.43233627 energy(sigma->0) = -847.42460571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3331242E+00 (-0.9609086E-01) number of electron 559.9999770 magnetization augmentation part 41.7813895 magnetization Broyden mixing: rms(total) = 0.59282E+00 rms(broyden)= 0.59280E+00 rms(prec ) = 0.61005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 1.0865 1.0865 2.4993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77647.74653818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.02678812 PAW double counting = 75627.81637651 -75230.92208800 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5484.56339205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08761621 eV energy without entropy = -847.09921206 energy(sigma->0) = -847.09148150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4527939E-01 (-0.4075017E-01) number of electron 559.9999770 magnetization augmentation part 41.7070634 magnetization Broyden mixing: rms(total) = 0.85516E-01 rms(broyden)= 0.85472E-01 rms(prec ) = 0.96000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 2.5214 1.0377 1.0377 1.4070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77770.52013800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92821743 PAW double counting = 83458.52624484 -83062.20529783 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5367.07260064 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04233682 eV energy without entropy = -847.05393267 energy(sigma->0) = -847.04620210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.7128688E-02 (-0.7279102E-02) number of electron 559.9999770 magnetization augmentation part 41.6635988 magnetization Broyden mixing: rms(total) = 0.59453E-01 rms(broyden)= 0.59423E-01 rms(prec ) = 0.67552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 2.5541 1.6592 1.0267 1.0267 0.6466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77793.37679432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48708818 PAW double counting = 83028.53182464 -82632.17537296 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5344.81744844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04946551 eV energy without entropy = -847.06106136 energy(sigma->0) = -847.05333079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1559912E-03 (-0.6691788E-03) number of electron 559.9999770 magnetization augmentation part 41.6772693 magnetization Broyden mixing: rms(total) = 0.33901E-01 rms(broyden)= 0.33898E-01 rms(prec ) = 0.42610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 2.5066 2.2296 1.0334 1.0334 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77803.61961610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58699365 PAW double counting = 82819.15171600 -82422.71498514 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5334.75496731 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04962150 eV energy without entropy = -847.06121735 energy(sigma->0) = -847.05348678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1625405E-02 (-0.6951640E-03) number of electron 559.9999770 magnetization augmentation part 41.6775514 magnetization Broyden mixing: rms(total) = 0.11845E-01 rms(broyden)= 0.11833E-01 rms(prec ) = 0.20879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 2.9436 2.5215 1.1458 1.1458 0.9026 0.9213 0.9213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77820.05800960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72723036 PAW double counting = 82499.27795699 -82102.77653137 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5318.52313068 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05124691 eV energy without entropy = -847.06284275 energy(sigma->0) = -847.05511219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3537137E-02 (-0.4393586E-03) number of electron 559.9999770 magnetization augmentation part 41.6827863 magnetization Broyden mixing: rms(total) = 0.13498E-01 rms(broyden)= 0.13492E-01 rms(prec ) = 0.17600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5031 3.1222 2.5419 1.1411 1.1411 1.1456 1.1456 0.8935 0.8935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77832.39290422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79619711 PAW double counting = 82395.97162704 -81999.42061655 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5306.31032482 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05478404 eV energy without entropy = -847.06637989 energy(sigma->0) = -847.05864933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4184816E-02 (-0.2941893E-03) number of electron 559.9999770 magnetization augmentation part 41.6825805 magnetization Broyden mixing: rms(total) = 0.94154E-02 rms(broyden)= 0.94070E-02 rms(prec ) = 0.12235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5833 3.4515 2.4726 2.0920 1.1321 1.1321 0.9036 1.0371 1.0144 1.0144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77839.57917715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82087818 PAW double counting = 82445.14890258 -82048.59632937 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5299.15448050 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.05896886 eV energy without entropy = -847.07056471 energy(sigma->0) = -847.06283414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.4655225E-02 (-0.1127103E-03) number of electron 559.9999770 magnetization augmentation part 41.6801850 magnetization Broyden mixing: rms(total) = 0.33976E-02 rms(broyden)= 0.33915E-02 rms(prec ) = 0.53862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7025 4.7592 2.7550 2.4926 1.0892 1.0892 1.0735 1.0735 0.9058 0.9058 0.8810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77847.44209509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85528421 PAW double counting = 82536.44850533 -82139.90437550 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.32218042 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06362408 eV energy without entropy = -847.07521993 energy(sigma->0) = -847.06748937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2442946E-02 (-0.4317109E-04) number of electron 559.9999770 magnetization augmentation part 41.6790763 magnetization Broyden mixing: rms(total) = 0.36818E-02 rms(broyden)= 0.36804E-02 rms(prec ) = 0.43611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 5.3250 2.8312 2.4693 1.0420 1.0420 1.2523 1.0144 1.0144 1.0988 0.8620 0.9460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77851.83568524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86033352 PAW double counting = 82559.77870392 -82163.23859207 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5286.93206455 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06606703 eV energy without entropy = -847.07766288 energy(sigma->0) = -847.06993231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1088606E-02 (-0.2116557E-04) number of electron 559.9999770 magnetization augmentation part 41.6791130 magnetization Broyden mixing: rms(total) = 0.25270E-02 rms(broyden)= 0.25252E-02 rms(prec ) = 0.29927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7120 5.6347 2.8229 2.4595 1.3807 1.2157 1.2157 1.0093 1.0093 1.0512 1.0512 0.8467 0.8467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77853.00149908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85519848 PAW double counting = 82543.80127101 -82147.26202994 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.76133350 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06715564 eV energy without entropy = -847.07875149 energy(sigma->0) = -847.07102092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) :-0.6830700E-03 (-0.3039661E-05) number of electron 559.9999770 magnetization augmentation part 41.6794341 magnetization Broyden mixing: rms(total) = 0.13691E-02 rms(broyden)= 0.13688E-02 rms(prec ) = 0.17442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8559 6.7855 3.1782 2.4990 2.4990 0.9736 0.9736 1.1780 1.1780 1.0246 1.0246 0.9694 0.9694 0.8734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77853.66367977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85187748 PAW double counting = 82533.57563802 -82137.03670309 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5285.09620873 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06783871 eV energy without entropy = -847.07943456 energy(sigma->0) = -847.07170399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5600436E-03 (-0.4050513E-05) number of electron 559.9999770 magnetization augmentation part 41.6797698 magnetization Broyden mixing: rms(total) = 0.68919E-03 rms(broyden)= 0.68841E-03 rms(prec ) = 0.84824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8538 7.0788 3.4159 2.6150 2.4793 0.9909 0.9909 1.2045 1.2045 1.0242 1.0242 1.0973 1.0973 0.8656 0.8656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77854.37762490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84929318 PAW double counting = 82526.75329290 -82130.21511440 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.37948293 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06839875 eV energy without entropy = -847.07999460 energy(sigma->0) = -847.07226403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.1055842E-03 (-0.3082040E-05) number of electron 559.9999770 magnetization augmentation part 41.6794966 magnetization Broyden mixing: rms(total) = 0.65967E-03 rms(broyden)= 0.65858E-03 rms(prec ) = 0.73799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8185 7.3311 3.5744 2.8143 2.4784 1.2402 1.2402 0.9846 0.9846 1.2235 0.9242 0.9242 1.0437 0.9791 0.8273 0.7071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77854.54776526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85203626 PAW double counting = 82528.18899272 -82131.65083116 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.21217429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06850433 eV energy without entropy = -847.08010018 energy(sigma->0) = -847.07236962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3821859E-04 (-0.3391828E-06) number of electron 559.9999770 magnetization augmentation part 41.6796332 magnetization Broyden mixing: rms(total) = 0.58394E-03 rms(broyden)= 0.58390E-03 rms(prec ) = 0.63164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8258 7.4061 3.7762 2.8211 2.4492 1.7570 1.2080 1.2080 1.0524 1.0524 0.8604 0.8789 0.8789 0.9670 0.9670 0.9649 0.9649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77854.60404358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85193068 PAW double counting = 82527.43715780 -82130.89790777 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.15691707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06854255 eV energy without entropy = -847.08013840 energy(sigma->0) = -847.07240784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2015718E-04 (-0.2056971E-06) number of electron 559.9999770 magnetization augmentation part 41.6796748 magnetization Broyden mixing: rms(total) = 0.27399E-03 rms(broyden)= 0.27389E-03 rms(prec ) = 0.30845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 7.7460 4.6517 2.9430 2.4988 2.2680 0.9911 0.9911 1.1803 1.1803 0.9894 0.9894 1.0210 1.0210 1.0802 1.0072 0.8504 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77854.65180501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85246313 PAW double counting = 82529.78916613 -82133.24935025 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.11027410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06856271 eV energy without entropy = -847.08015856 energy(sigma->0) = -847.07242799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8685725E-05 (-0.1689536E-06) number of electron 559.9999770 magnetization augmentation part 41.6796748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45936.57247055 -Hartree energ DENC = -77854.71410838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85323122 PAW double counting = 82530.33974958 -82133.79968870 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5284.04899250 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06857140 eV energy without entropy = -847.08016724 energy(sigma->0) = -847.07243668 -------------------------------------------------------------------------------------------------------- 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 -90.3294 2 -90.3102 3 -90.2551 4 -89.9516 5 -90.0963 6 -90.2249 7 -90.4542 8 -90.1977 9 -90.2515 10 -90.2799 11 -89.9228 12 -90.4750 13 -90.2118 14 -90.3999 15 -90.4715 16 -90.2927 17 -91.2183 18 -89.9663 19 -90.4128 20 -90.1967 21 -90.5033 22 -90.2580 23 -90.1825 24 -90.7002 25 -89.9442 26 -90.6027 27 -90.1901 28 -91.2309 29 -90.8237 30 -90.6744 31 -90.5400 32 -75.4351 33 -76.3480 34 -76.1588 35 -76.0325 36 -76.4497 37 -76.1436 38 -76.1503 39 -76.0044 40 -76.0619 41 -76.2505 42 -76.0707 43 -75.7421 44 -76.2102 45 -76.3475 46 -76.2126 47 -76.7997 48 -75.4643 49 -75.9984 50 -76.1096 51 -76.2170 52 -76.4150 53 -76.2243 54 -76.1664 55 -76.2303 56 -76.0491 57 -76.3511 58 -76.0498 59 -76.3725 60 -76.1333 61 -76.0848 62 -76.5483 63 -75.4653 64 -76.5300 65 -76.1410 66 -76.9739 67 -76.5032 68 -76.4466 69 -76.1250 70 -76.6376 71 -76.0728 72 -76.4016 73 -76.0576 74 -76.5761 75 -76.2877 76 -76.8006 77 -76.3023 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.027463 0.085860 0.045733 3.64319 1.18663 7.19093 -0.076423 -0.052089 -0.088270 2.94043 0.84983 14.25122 0.008246 0.026057 0.043868 0.98016 3.85214 3.50165 -0.002638 -0.024380 -0.041038 0.91191 3.70066 10.83196 -0.013402 0.529895 -0.556125 3.42637 3.59238 5.35134 -0.006125 0.014228 -0.094341 3.36651 3.36389 12.56743 0.013890 -0.073879 -0.158962 1.25716 6.12920 8.94385 -0.103745 -0.219300 0.217583 3.70061 6.06168 7.17946 -0.040191 -0.001168 0.029847 3.26426 5.73295 14.51166 -0.016132 0.064152 0.081466 1.10768 8.70983 3.42919 -0.002202 -0.006609 -0.052101 0.86185 8.51466 10.85531 0.494366 -0.244305 0.019408 3.50580 8.47334 5.34819 -0.024930 -0.027238 -0.097908 3.38327 8.15529 12.64153 0.015751 0.065544 -0.087367 6.08976 1.66641 9.05526 0.026053 -0.048376 -0.234248 8.47391 0.94253 7.21552 0.070510 -0.037749 -0.125245 7.93596 1.18487 14.44845 -0.028754 0.001979 0.017213 5.81565 3.57445 3.47499 0.049727 -0.007897 -0.026301 5.84833 4.11701 10.79491 -0.282046 0.854209 -0.215500 8.25403 3.36542 5.37144 0.011339 0.063613 -0.101925 8.17616 3.43965 12.55426 0.019652 0.033097 0.008043 6.16166 6.59339 9.01815 -0.056999 -0.085068 0.095596 8.53625 5.87040 7.14229 0.060633 0.020131 0.009152 7.98390 6.38724 15.22101 0.032857 0.019357 0.073656 5.88685 8.45173 3.45303 0.041141 0.001421 -0.014257 5.75108 8.99104 10.84739 0.349085 -0.649308 0.558875 8.35242 8.26439 5.29994 0.008839 0.012545 -0.125021 8.20781 8.34415 12.75272 0.023326 -0.062972 0.071633 9.41053 3.76110 15.25262 -0.044045 0.101162 0.002687 5.28822 2.08638 15.17679 0.083786 -0.025783 0.011787 5.56303 4.97590 16.26568 -0.106922 -0.024493 -0.051530 0.69799 0.14651 2.41642 -0.012512 -0.017661 0.025169 0.79461 0.27824 10.26788 -0.108528 -0.026596 -0.001188 2.93808 2.34424 6.28344 0.006147 0.004181 0.041348 2.91620 1.81139 12.92669 -0.040607 0.006466 -0.019100 1.50512 2.61629 2.51596 0.002331 0.039265 0.015455 1.52236 2.69321 9.71735 -0.030473 -0.163253 -0.060682 4.07524 4.76882 6.27120 0.021267 -0.067356 -0.001978 3.51451 4.23802 13.94211 -0.008729 0.057713 0.028197 4.53334 3.00847 4.30796 0.030269 -0.021555 0.016788 4.37021 3.65170 11.25589 -0.520446 -0.661196 1.237310 2.17067 4.24195 4.54961 -0.035767 0.020016 0.025115 1.93994 3.96652 12.02568 0.024933 0.007602 0.014677 2.60550 0.68284 8.34240 0.018255 -0.005334 -0.006990 1.47008 0.67972 14.93047 -0.018276 -0.005410 -0.014066 0.13701 1.40821 7.86991 -0.031184 0.024824 -0.013308 8.73249 2.24416 15.42965 -0.001113 -0.023026 0.021276 0.49536 5.06854 2.56549 -0.005913 -0.018908 0.028295 0.69133 5.13438 10.09884 -0.286279 0.165011 -0.468388 3.00486 7.23003 6.27931 -0.013143 0.047182 -0.001750 3.74991 6.70965 13.28143 0.049406 -0.045837 0.000483 1.61609 7.42942 2.49391 0.004055 0.005671 0.027222 1.40408 7.58213 9.65039 -0.048381 0.132045 0.021760 4.11017 9.66701 6.28089 0.020152 -0.021880 0.030263 3.67118 9.20524 13.84792 0.007283 0.001007 -0.000465 4.64460 7.88531 4.34328 0.010376 0.003423 0.038903 4.28641 8.47814 11.32577 0.111027 -0.120493 0.087953 2.27596 9.10900 4.49739 -0.010674 0.024249 0.040621 1.83380 8.38593 12.16829 -0.010529 -0.086373 -0.027831 2.70045 5.62431 8.39224 0.062910 0.019139 -0.063260 0.28041 6.25708 7.65577 -0.012572 0.062276 -0.074707 8.97395 5.22072 15.92516 0.014826 -0.017731 -0.020256 5.43753 9.62382 2.44379 0.010982 -0.012946 0.018508 5.60880 0.78033 10.33861 0.071065 -0.059712 0.255295 7.96584 1.89758 6.00423 -0.025293 0.020758 0.047031 7.65587 1.95796 13.02815 0.010591 0.018187 0.004149 6.33914 2.30596 2.53196 -0.011810 0.025598 0.011572 6.42018 3.16217 9.60558 0.085171 -0.053829 0.200860 8.56655 4.33340 6.63840 -0.011176 -0.085754 -0.026552 9.00802 4.17032 13.72397 0.028445 -0.024863 -0.017863 9.50238 3.20729 4.35038 0.047543 -0.033534 0.008769 9.22310 3.17975 11.40751 1.101953 -0.325275 -1.728878 6.98005 3.94776 4.55312 -0.039879 0.011621 0.020681 6.88351 4.24238 12.04834 0.013891 0.005252 0.009182 7.39455 0.94838 8.42524 -0.093299 0.025067 0.088819 6.50817 0.94862 15.23494 -0.037408 -0.001558 -0.048449 4.95317 1.81032 7.91203 0.080150 0.016377 0.096745 3.82946 1.46004 15.49928 -0.020631 0.012813 -0.076017 5.40081 4.76328 2.47208 -0.007158 -0.004407 -0.003075 5.72889 5.64051 10.25825 -0.194901 0.063295 -0.330415 8.05086 6.77733 5.88571 -0.033066 0.037924 0.012358 8.21536 6.99943 13.70078 0.056739 0.042766 -0.036303 6.37924 7.16884 2.51406 0.010869 0.019270 0.019475 6.31915 8.09314 9.62248 -0.005030 0.128224 -0.042748 8.66875 9.20291 6.59193 0.011897 -0.019710 0.028343 8.64725 9.53575 13.90622 0.035330 -0.012387 -0.028909 9.59971 8.13111 4.27945 0.058859 -0.028442 0.026711 9.12757 8.07245 11.38136 -0.640710 0.475257 1.577660 7.08244 8.86113 4.48485 -0.048568 0.037597 0.007069 6.75929 8.82752 12.16060 -0.002470 0.009575 -0.000909 7.56425 6.05952 8.42406 -0.024479 -0.006082 0.003782 6.54813 5.62333 15.14171 0.065315 -0.035350 -0.200039 5.06937 6.63853 7.82524 0.013948 0.021590 -0.038508 4.12721 5.70517 15.93850 -0.050840 -0.016646 -0.150774 5.54903 3.34166 16.15870 0.097516 0.011410 -0.082988 5.26018 2.56066 13.59365 -0.029116 -0.091225 -0.035113 8.06520 7.56677 16.35763 -0.047823 -0.071636 -0.090820 1.18578 3.56705 15.78112 0.051237 0.012395 -0.002198 1.76329 6.28352 14.82199 -0.024877 0.050244 0.038157 6.07793 5.26764 17.79703 -0.079904 0.211201 -0.038561 3.72028 6.63296 18.62059 0.041589 0.048752 0.659608 1.00570 1.09031 2.51267 0.003268 -0.016451 -0.014557 1.94674 2.90037 1.69924 0.007490 -0.015858 -0.006686 0.93543 5.96285 2.56643 0.010457 0.011531 -0.012974 2.04724 7.67811 1.65985 0.000298 -0.016914 0.000380 5.77267 0.81621 2.53088 0.002900 -0.015580 -0.029047 6.71537 2.57148 1.67677 0.000138 -0.012558 0.001453 5.77530 5.68547 2.53725 0.013440 0.018610 -0.012517 6.76885 7.42156 1.66092 0.003699 -0.019870 0.002336 6.00210 2.18970 13.06635 0.018147 -0.029171 -0.059271 0.78648 0.12170 14.51121 -0.030378 -0.017491 -0.003356 7.48089 8.33986 16.27361 0.027039 -0.059175 -0.006312 1.46310 2.63047 15.83174 0.030421 -0.049612 0.006617 1.24622 5.94525 15.57360 0.126363 -0.042250 0.116856 7.03974 5.20988 17.94689 -0.171060 0.075254 0.040480 4.56808 6.14877 18.72025 -0.236503 0.203550 -0.090424 3.57274 6.65607 17.66414 0.009408 -0.055926 -0.231903 ----------------------------------------------------------------------------------- total drift: 0.071631 0.102791 0.017619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.0685713962 eV energy without entropy= -847.0801672448 energy(sigma->0) = -847.07243668 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.996 0.529 2.149 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.471 1.998 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.963 0.487 2.071 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.111 13 0.619 0.975 0.508 2.102 14 0.621 0.978 0.510 2.109 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.954 0.478 2.052 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 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.468 2.029 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.602 0.901 0.441 1.943 29 0.624 0.959 0.477 2.060 30 0.629 0.978 0.495 2.102 31 0.625 0.970 0.491 2.086 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.005 0.006 4.248 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.962 0.006 4.204 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 2.987 0.005 4.226 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.233 2.996 0.005 4.234 58 1.234 2.992 0.005 4.231 59 1.233 2.989 0.005 4.227 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.948 0.006 4.195 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 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 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 1.230 2.974 0.005 4.209 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.988 0.006 4.234 93 1.231 3.007 0.005 4.242 94 1.237 2.967 0.006 4.210 95 1.233 2.993 0.005 4.232 96 1.244 2.986 0.010 4.240 97 1.243 2.953 0.011 4.207 98 1.245 2.960 0.011 4.216 99 1.241 2.966 0.010 4.218 100 1.239 2.964 0.010 4.213 101 1.248 2.941 0.015 4.204 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.150 0.006 0.000 0.156 116 0.153 0.006 0.000 0.159 117 0.158 0.006 0.000 0.164 -------------------------------------------------- tot 108.13 239.33 16.12 363.57 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1074.019 User time (sec): 901.159 System time (sec): 172.860 Elapsed time (sec): 1075.258 Maximum memory used (kb): 943148. Average memory used (kb): N/A Minor page faults: 308289 Major page faults: 0 Voluntary context switches: 23432