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 2024.09.13 18:28:37 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004 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 0.99 0.32 0.75 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 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 Cl 06Sep2000 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 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 POTCAR: PAW_PBE N 08Apr2002 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 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07 0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07 1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06 1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 5 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 0.986 0.460 0.139- 64 1.13 3 1.48 23 2.27 12 2.51 2 0.472 0.663 0.735- 21 2.00 3 0.122 0.474 0.231- 64 1.45 1 1.48 20 2.52 10 2.56 31 2.59 4 0.950 0.683 0.341- 5 0.006 0.239 0.431- 6 2.29 25 2.29 16 2.33 6 0.256 0.239 0.316- 71 1.70 24 2.29 5 2.29 8 2.33 7 0.006 0.312 0.062- 75 2.06 14 2.19 27 2.34 8 2.34 18 2.37 8 0.256 0.312 0.186- 6 2.33 7 2.34 26 2.34 10 2.37 40 2.60 9 0.006 0.388 0.436- 40 1.46 29 2.34 10 2.34 16 2.37 13 2.54 10 0.256 0.388 0.312- 40 1.49 28 2.34 9 2.34 8 2.37 3 2.56 11 0.833 0.467 0.608- 32 1.85 13 2.14 33 2.63 12 0.841 0.538 0.240- 56 0.50 41 1.10 23 1.73 1 2.51 13 0.095 0.439 0.628- 11 2.14 39 2.30 9 2.54 14 0.001 0.309 0.860- 18 2.17 7 2.19 35 2.62 36 2.66 15 0.256 0.239 0.816- 34 2.29 17 2.33 16 0.006 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37 40 2.39 17 0.256 0.312 0.686- 30 1.95 15 2.33 16 2.34 19 2.37 18 0.006 0.388 0.936- 14 2.17 19 2.34 38 2.34 7 2.37 39 2.55 19 0.256 0.388 0.812- 30 1.13 18 2.34 37 2.34 17 2.37 39 2.38 20 0.414 0.467 0.126- 31 0.94 48 1.35 23 2.42 3 2.52 21 0.278 0.613 0.776- 2 2.00 22 0.685 0.393 0.169- 29 1.65 42 1.88 27 2.14 23 2.41 23 0.711 0.488 0.185- 48 1.29 62 1.43 56 1.67 12 1.73 41 1.82 1 2.27 22 2.41 20 2.42 24 0.506 0.239 0.431- 6 2.29 25 2.29 25 0.756 0.239 0.316- 5 2.29 24 2.29 27 2.33 26 0.506 0.312 0.062- 42 1.60 75 1.95 34 2.33 27 2.34 8 2.34 37 2.37 27 0.756 0.312 0.186- 75 1.53 42 1.84 22 2.14 25 2.33 7 2.34 26 2.34 29 2.37 28 0.506 0.388 0.436- 66 0.72 29 2.34 10 2.34 29 0.756 0.388 0.312- 22 1.65 9 2.34 28 2.34 27 2.37 30 0.371 0.374 0.756- 19 1.13 17 1.95 37 2.24 33 2.61 31 0.377 0.498 0.084- 20 0.94 60 1.62 48 1.70 3 2.59 32 0.595 0.456 0.624- 33 1.63 11 1.85 33 0.587 0.453 0.775- 32 1.63 38 2.13 37 2.47 30 2.61 11 2.63 34 0.506 0.239 0.931- 74 1.59 53 1.76 15 2.29 35 2.29 26 2.33 35 0.756 0.239 0.816- 74 1.18 34 2.29 36 2.33 14 2.62 36 0.756 0.312 0.686- 35 2.33 16 2.34 38 2.37 14 2.66 37 0.506 0.388 0.936- 65 1.00 63 1.19 42 2.12 30 2.24 38 2.34 19 2.34 26 2.37 33 2.47 38 0.756 0.388 0.812- 33 2.13 18 2.34 37 2.34 36 2.37 39 0.114 0.471 0.826- 13 2.30 19 2.38 18 2.55 40 0.144 0.354 0.390- 9 1.46 10 1.49 16 2.39 8 2.60 41 0.834 0.511 0.319- 56 0.66 12 1.10 23 1.82 42 0.685 0.343 0.041- 75 1.47 26 1.60 27 1.84 22 1.88 37 2.12 43 0.144 0.802 0.727- 44 0.677 0.043 0.944- 45 0.007 0.635 0.146- 46 0.337 0.594 0.203- 47 0.176 0.589 0.972- 48 0.585 0.478 0.111- 23 1.29 20 1.35 31 1.70 49 0.865 0.169 0.552- 50 0.221 0.111 0.296- 51 0.117 0.162 0.976- 52 0.470 0.097 0.254- 53 0.490 0.187 0.038- 34 1.76 54 0.589 0.128 0.834- 55 0.199 0.719 0.798- 56 0.816 0.530 0.278- 12 0.50 41 0.66 23 1.67 57 0.748 0.693 0.569- 58 0.698 0.772 0.011- 59 0.350 0.664 0.384- 60 0.281 0.548 0.022- 31 1.62 61 0.423 0.607 0.544- 62 0.751 0.459 0.075- 23 1.43 63 0.383 0.416 0.948- 37 1.19 64 0.124 0.451 0.109- 1 1.13 3 1.45 65 0.560 0.399 0.016- 37 1.00 66 0.528 0.361 0.431- 28 0.72 67 0.149 0.936 0.635- 68 0.750 0.146 0.455- 69 0.128 0.054 0.357- 70 0.969 0.183 0.915- 71 0.236 0.180 0.243- 6 1.70 72 0.316 0.151 0.052- 73 0.694 0.151 0.747- 74 0.687 0.213 0.893- 35 1.18 34 1.59 75 0.749 0.289 0.056- 42 1.47 27 1.53 26 1.95 7 2.06 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The constrained configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The overall 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 : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.986361820 0.460364860 0.139142130 0.471747080 0.663034470 0.735230810 0.121654860 0.473995080 0.230599250 0.950271230 0.682963750 0.340963090 0.006350440 0.238824740 0.431303940 0.256350440 0.238824740 0.316318540 0.006350440 0.311742100 0.061921080 0.256350440 0.311742100 0.185701400 0.006350440 0.388246230 0.435533530 0.256350440 0.388246230 0.312088950 0.832889330 0.466884570 0.608054130 0.841179080 0.538078580 0.240435750 0.094829070 0.439188910 0.627588440 0.000573640 0.308997190 0.859861570 0.256350440 0.238824740 0.816318540 0.006350440 0.311742100 0.561921080 0.256350440 0.311742100 0.685701400 0.006350440 0.388246230 0.935533530 0.256350440 0.388246230 0.812088950 0.414202660 0.467035110 0.126057340 0.277565450 0.613000480 0.776123000 0.684537230 0.393119170 0.168889260 0.711248740 0.487690840 0.185386400 0.506350440 0.238824740 0.431303940 0.756350440 0.238824740 0.316318540 0.506350440 0.311742100 0.061921080 0.756350440 0.311742100 0.185701400 0.506350440 0.388246230 0.435533530 0.756350440 0.388246230 0.312088950 0.370502490 0.373903880 0.755637850 0.376585160 0.497717060 0.084419150 0.595390280 0.455530980 0.624374860 0.587188070 0.452798000 0.774700010 0.506350440 0.238824740 0.931303940 0.756350440 0.238824740 0.816318540 0.756350440 0.311742100 0.685701400 0.506350440 0.388246230 0.935533530 0.756350440 0.388246230 0.812088950 0.113894730 0.471341750 0.826060520 0.144231130 0.353697480 0.390117070 0.833854050 0.510736460 0.318715930 0.684714100 0.343058060 0.041360650 0.144156180 0.802279120 0.727180740 0.677002880 0.043038980 0.943942830 0.006550810 0.635265690 0.146210030 0.336963060 0.593906170 0.203059630 0.175539980 0.589253590 0.972445000 0.585160140 0.477615010 0.110595420 0.865371250 0.169154790 0.551986690 0.221332580 0.110656270 0.296157130 0.117204470 0.162371350 0.976085260 0.470253770 0.096676410 0.254427950 0.490138340 0.186594100 0.037622420 0.589378910 0.127754410 0.834122820 0.198546370 0.719040930 0.797990920 0.815562930 0.529665930 0.278276090 0.748087570 0.692901670 0.569362100 0.697623930 0.771709360 0.010857400 0.350479000 0.664222670 0.384006660 0.280815610 0.548091940 0.022001000 0.422546070 0.607274980 0.543990440 0.750577190 0.458817110 0.075380710 0.383045240 0.416078480 0.948350920 0.123588700 0.450841800 0.108641130 0.560405910 0.398696150 0.015516420 0.527846450 0.360515320 0.430718550 0.149487460 0.936128970 0.635325550 0.750159910 0.145958930 0.455143230 0.128386000 0.054436800 0.357239410 0.968928660 0.183002510 0.914812250 0.235619740 0.179757040 0.242798150 0.315924760 0.151152510 0.052476400 0.694217540 0.150970210 0.746863950 0.687451410 0.213153580 0.893046750 0.748515630 0.288544020 0.055921780 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.043498497 0.039484802 0.046137123 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 0.333333 0.000000 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.043498 0.000000 0.000000 2.000000 0.000000 0.000000 0.046137 1.000000 0.043498 0.000000 0.046137 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 189 number of dos NEDOS = 301 number of ions NIONS = 75 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 40 14 5 15 1 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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 = 2 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. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 60; 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 -0.00050 ROPT = -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= -0.134E-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 35.45 1.00 14.00 Ionic Valenz ZVAL = 4.00 6.00 7.00 1.00 5.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.99 0.32 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 299.0000 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 = 0.13E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.04 189.25 Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019 Thomas-Fermi vector in A = 1.971004 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 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 39 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 : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.04349850 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.04613712 0.167 0.04349850 0.00000000 0.04613712 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.50000000 0.167 0.33333333 0.00000000 0.50000000 0.333 position of ions in fractional coordinates (direct lattice) 0.98636182 0.46036486 0.13914213 0.47174708 0.66303447 0.73523081 0.12165486 0.47399508 0.23059925 0.95027123 0.68296375 0.34096309 0.00635044 0.23882474 0.43130394 0.25635044 0.23882474 0.31631854 0.00635044 0.31174210 0.06192108 0.25635044 0.31174210 0.18570140 0.00635044 0.38824623 0.43553353 0.25635044 0.38824623 0.31208895 0.83288933 0.46688457 0.60805413 0.84117908 0.53807858 0.24043575 0.09482907 0.43918891 0.62758844 0.00057364 0.30899719 0.85986157 0.25635044 0.23882474 0.81631854 0.00635044 0.31174210 0.56192108 0.25635044 0.31174210 0.68570140 0.00635044 0.38824623 0.93553353 0.25635044 0.38824623 0.81208895 0.41420266 0.46703511 0.12605734 0.27756545 0.61300048 0.77612300 0.68453723 0.39311917 0.16888926 0.71124874 0.48769084 0.18538640 0.50635044 0.23882474 0.43130394 0.75635044 0.23882474 0.31631854 0.50635044 0.31174210 0.06192108 0.75635044 0.31174210 0.18570140 0.50635044 0.38824623 0.43553353 0.75635044 0.38824623 0.31208895 0.37050249 0.37390388 0.75563785 0.37658516 0.49771706 0.08441915 0.59539028 0.45553098 0.62437486 0.58718807 0.45279800 0.77470001 0.50635044 0.23882474 0.93130394 0.75635044 0.23882474 0.81631854 0.75635044 0.31174210 0.68570140 0.50635044 0.38824623 0.93553353 0.75635044 0.38824623 0.81208895 0.11389473 0.47134175 0.82606052 0.14423113 0.35369748 0.39011707 0.83385405 0.51073646 0.31871593 0.68471410 0.34305806 0.04136065 0.14415618 0.80227912 0.72718074 0.67700288 0.04303898 0.94394283 0.00655081 0.63526569 0.14621003 0.33696306 0.59390617 0.20305963 0.17553998 0.58925359 0.97244500 0.58516014 0.47761501 0.11059542 0.86537125 0.16915479 0.55198669 0.22133258 0.11065627 0.29615713 0.11720447 0.16237135 0.97608526 0.47025377 0.09667641 0.25442795 0.49013834 0.18659410 0.03762242 0.58937891 0.12775441 0.83412282 0.19854637 0.71904093 0.79799092 0.81556293 0.52966593 0.27827609 0.74808757 0.69290167 0.56936210 0.69762393 0.77170936 0.01085740 0.35047900 0.66422267 0.38400666 0.28081561 0.54809194 0.02200100 0.42254607 0.60727498 0.54399044 0.75057719 0.45881711 0.07538071 0.38304524 0.41607848 0.94835092 0.12358870 0.45084180 0.10864113 0.56040591 0.39869615 0.01551642 0.52784645 0.36051532 0.43071855 0.14948746 0.93612897 0.63532555 0.75015991 0.14595893 0.45514323 0.12838600 0.05443680 0.35723941 0.96892866 0.18300251 0.91481225 0.23561974 0.17975704 0.24279815 0.31592476 0.15115251 0.05247640 0.69421754 0.15097021 0.74686395 0.68745141 0.21315358 0.89304675 0.74851563 0.28854402 0.05592178 position of ions in cartesian coordinates (Angst): 7.55858926 11.65929252 1.50791944 3.61504505 16.79214359 7.96788745 0.93225336 12.00449420 2.49906403 7.28202346 17.29687653 3.69510566 0.04866406 6.04852313 4.67415294 1.96443906 6.04852313 3.42802626 0.04866406 7.89524277 0.67105484 1.96443906 7.89524277 2.01249435 0.04866406 9.83280167 4.71999010 1.96443906 9.83280167 3.38218909 6.38251422 11.82441200 6.58964070 6.44603941 13.62748573 2.60566474 0.72668465 11.12298617 6.80133910 0.00439586 7.82572463 9.31854340 1.96443906 6.04852313 8.84665626 0.04866406 7.89524277 6.08968484 1.96443906 7.89524277 7.43112435 0.04866406 9.83280167 10.13862010 1.96443906 9.83280167 8.80081909 3.17407640 11.82822460 1.36611617 2.12701180 15.52497276 8.41104674 5.24567725 9.95621472 1.83029682 5.45037022 12.35135575 2.00908062 3.88021406 6.04852313 4.67415294 5.79598906 6.04852313 3.42802626 3.88021406 7.89524277 0.67105484 5.79598906 7.89524277 2.01249435 3.88021406 9.83280167 4.71999010 5.79598906 9.83280167 3.38218909 2.83919763 9.46956445 8.18904385 2.88580974 12.60528180 0.91487228 4.56253525 11.53686871 6.76651270 4.49968090 11.46765271 8.39562543 3.88021406 6.04852313 10.09278294 5.79598906 6.04852313 8.84665626 5.79598906 7.89524277 7.43112435 3.88021406 9.83280167 10.13862010 5.79598906 9.83280167 8.80081909 0.87278671 11.93729543 8.95223263 1.10525757 8.95781312 4.22780012 6.38990697 12.93501373 3.45400740 5.24703262 8.68835704 0.44823612 1.10468322 20.31868145 7.88064675 5.18794077 1.09001382 10.22975387 0.05019951 16.08886592 1.58451611 2.58218163 15.04138644 2.20061001 1.34518042 14.92355427 10.53863930 4.48414067 12.09617327 1.19855132 6.63142643 4.28404804 5.98202328 1.69609369 2.80250283 3.20953182 0.89814957 4.11224928 10.57808974 3.60360166 2.44844609 2.75730185 3.75597911 4.72571950 0.40772395 4.51646953 3.23553374 9.03960587 1.52148069 18.21057440 8.64803508 6.24974029 13.41442528 3.01575034 5.73266986 17.54856627 6.17032511 5.34596194 19.54446559 0.11766447 2.68575562 16.82223618 4.16158002 2.15191810 13.88108609 0.23843056 3.23801279 15.37996760 5.89536584 5.75174806 11.62009389 0.81692035 2.93531398 10.53768680 10.27752549 0.94707257 11.41810960 1.17737217 4.29444653 10.09745843 0.16815548 4.04494013 9.13048310 4.66780891 1.14553735 23.70858952 6.88518817 5.74855041 3.69658505 4.93250552 0.98383476 1.37867728 3.87149637 7.42499721 4.63475817 9.91405820 1.80557763 4.55256275 2.63126668 2.42096303 3.82811870 0.56870039 5.31985843 3.82350173 8.09395881 5.26800890 5.39837020 9.67817982 5.73595012 7.30772356 0.60603887 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178 maximum and minimum number of plane-waves per node : 38281 38169 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 477776. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8408. kBytes fftplans : 26165. kBytes grid : 99554. kBytes one-center: 460. kBytes wavefun : 313189. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 299.0000000 magnetization 0.4450000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2355 Maximum index for augmentation-charges 1520 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2787444E+04 (-0.1035989E+05) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -31954.62332478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 177.99037510 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = 0.00615399 eigenvalues EBANDS = -530.12374646 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2787.44385412 eV energy without entropy = 2787.43770013 energy(sigma->0) = 2787.44180279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4185 total energy-change (2. order) :-0.2011368E+04 (-0.1941444E+04) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -31954.62332478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 177.99037510 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.00076074 eigenvalues EBANDS = -2541.48445807 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 776.07622779 eV energy without entropy = 776.07698853 energy(sigma->0) = 776.07648137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3480979E+03 (-0.3279716E+03) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -31954.62332478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 177.99037510 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.04679546 eigenvalues EBANDS = -2889.53630202 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 427.97834912 eV energy without entropy = 428.02514458 energy(sigma->0) = 427.99394761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 4329 total energy-change (2. order) :-0.2349872E+02 (-0.2292518E+02) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -31954.62332478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 177.99037510 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.03226983 eigenvalues EBANDS = -2913.04954922 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.47962754 eV energy without entropy = 404.51189737 energy(sigma->0) = 404.49038415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 4671 total energy-change (2. order) :-0.9991474E+00 (-0.9866843E+00) number of electron 299.0000128 magnetization 0.4133673 augmentation part -3.5190565 magnetization 0.3073351 Broyden mixing: rms(total) = 0.26201E+03 rms(broyden)= 0.26201E+03 rms(prec ) = 0.26203E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -31954.62332478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 177.99037510 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.03006061 eigenvalues EBANDS = -2914.05090585 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.48048013 eV energy without entropy = 403.51054074 energy(sigma->0) = 403.49050033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4626 total energy-change (2. order) :-0.2497946E+02 (-0.5857581E+02) number of electron 299.0000031 magnetization 0.3638365 augmentation part -11.7680943 magnetization 0.3210799 Broyden mixing: rms(total) = 0.86067E+02 rms(broyden)= 0.86067E+02 rms(prec ) = 0.86342E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 1.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32437.19582110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 210.56731359 PAW double counting = 1774303.21771674 -1773640.89729459 entropy T*S EENTRO = 0.04201055 eigenvalues EBANDS = -2474.76999472 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 378.50101611 eV energy without entropy = 378.45900555 energy(sigma->0) = 378.48701259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 5589 total energy-change (2. order) :-0.1558840E+04 (-0.1469274E+04) number of electron 299.0000166 magnetization 0.3274166 augmentation part -0.9908089 magnetization 1.1727781 Broyden mixing: rms(total) = 0.73340E+02 rms(broyden)= 0.73339E+02 rms(prec ) = 0.77983E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 1.5438 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -33413.38400969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.97234271 PAW double counting = 3532137.38404905 -3531475.77839687 entropy T*S EENTRO = -0.00800800 eigenvalues EBANDS = -3020.06209622 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1180.33903339 eV energy without entropy = -1180.33102539 energy(sigma->0) = -1180.33636406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 4581 total energy-change (2. order) : 0.1486534E+04 (-0.1114015E+04) number of electron 299.0000175 magnetization 0.3052705 augmentation part 0.3944577 magnetization 0.1766805 Broyden mixing: rms(total) = 0.35935E+02 rms(broyden)= 0.35935E+02 rms(prec ) = 0.36319E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 1.9314 0.7328 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -31877.86010786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 170.32856163 PAW double counting = 4137114.13475787 -4136449.95450961 entropy T*S EENTRO = 0.00647568 eigenvalues EBANDS = -3067.99701031 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 306.19525302 eV energy without entropy = 306.18877734 energy(sigma->0) = 306.19309446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3879 total energy-change (2. order) : 0.1278873E+03 (-0.2509407E+03) number of electron 299.0000133 magnetization 0.2917949 augmentation part -4.9558531 magnetization -0.0192081 Broyden mixing: rms(total) = 0.22316E+02 rms(broyden)= 0.22315E+02 rms(prec ) = 0.22778E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 2.4279 0.7591 0.7591 0.2938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -31654.47398762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 193.02431316 PAW double counting = 5156007.38955056 -5155347.07024863 entropy T*S EENTRO = 0.08457958 eigenvalues EBANDS = -3182.40869483 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 434.08259785 eV energy without entropy = 433.99801827 energy(sigma->0) = 434.05440465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4761 total energy-change (2. order) :-0.1364618E+03 (-0.1378691E+03) number of electron 299.0000011 magnetization 0.2654219 augmentation part -7.1997573 magnetization 0.2964717 Broyden mixing: rms(total) = 0.18462E+02 rms(broyden)= 0.18460E+02 rms(prec ) = 0.19755E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0059 2.6158 1.1114 0.5132 0.5132 0.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32223.20858990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 198.58226125 PAW double counting = 6158938.69927707 -6158281.31731838 entropy T*S EENTRO = 0.03634931 eigenvalues EBANDS = -2752.70823514 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 297.62082984 eV energy without entropy = 297.58448054 energy(sigma->0) = 297.60871341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 4338 total energy-change (2. order) : 0.1089745E+03 (-0.9155395E+02) number of electron 299.0000073 magnetization 0.2552373 augmentation part -8.0024633 magnetization 0.2869851 Broyden mixing: rms(total) = 0.13023E+02 rms(broyden)= 0.13021E+02 rms(prec ) = 0.13685E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 2.5942 1.1391 0.5136 0.5136 0.2902 0.4403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -31985.93542322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 198.17664461 PAW double counting = 6306513.29782426 -6305855.33433591 entropy T*S EENTRO = -0.03328381 eigenvalues EBANDS = -2881.11322482 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 406.59528675 eV energy without entropy = 406.62857056 energy(sigma->0) = 406.60638135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4311 total energy-change (2. order) : 0.2664178E+02 (-0.4417850E+02) number of electron 299.0000126 magnetization 0.2489528 augmentation part -6.7070575 magnetization 0.1542192 Broyden mixing: rms(total) = 0.12115E+02 rms(broyden)= 0.12114E+02 rms(prec ) = 0.13518E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8135 2.6199 1.1537 0.5321 0.5321 0.4581 0.2932 0.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -31982.53955567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 197.74630387 PAW double counting = 6227220.68922213 -6226563.22075351 entropy T*S EENTRO = -0.00787114 eigenvalues EBANDS = -2856.96736827 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 433.23706305 eV energy without entropy = 433.24493419 energy(sigma->0) = 433.23968676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 4491 total energy-change (2. order) : 0.4085074E+02 (-0.2509250E+02) number of electron 299.0000160 magnetization 0.2426759 augmentation part -4.5454307 magnetization 0.1438793 Broyden mixing: rms(total) = 0.13987E+02 rms(broyden)= 0.13986E+02 rms(prec ) = 0.14426E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7681 2.4452 1.2571 0.6130 0.6130 0.4525 0.2926 0.2358 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32008.73584280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 197.66703885 PAW double counting = 6267094.22622728 -6266436.86299790 entropy T*S EENTRO = -0.02831266 eigenvalues EBANDS = -2789.71539796 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 474.08780044 eV energy without entropy = 474.11611309 energy(sigma->0) = 474.09723799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4716 total energy-change (2. order) :-0.1193916E+02 (-0.9592498E+01) number of electron 299.0000014 magnetization 0.2363312 augmentation part -8.7507417 magnetization 0.0396618 Broyden mixing: rms(total) = 0.10772E+02 rms(broyden)= 0.10770E+02 rms(prec ) = 0.11636E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7416 2.4742 1.3500 0.7159 0.7159 0.3924 0.2950 0.3013 0.3013 0.1282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32024.39019098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 201.54557325 PAW double counting = 6086827.79645434 -6086171.19731024 entropy T*S EENTRO = -0.06149552 eigenvalues EBANDS = -2789.08148015 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 462.14863632 eV energy without entropy = 462.21013184 energy(sigma->0) = 462.16913483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4230 total energy-change (2. order) : 0.1393479E+02 (-0.7088762E+01) number of electron 299.0000056 magnetization 0.2299190 augmentation part -6.3826105 magnetization 0.0334415 Broyden mixing: rms(total) = 0.10122E+02 rms(broyden)= 0.10121E+02 rms(prec ) = 0.11291E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7226 2.5094 1.4804 0.7440 0.7440 0.3782 0.3782 0.4146 0.2889 0.1440 0.1440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32020.72911147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 201.61514230 PAW double counting = 6070389.71928728 -6069733.44886933 entropy T*S EENTRO = -0.00790252 eigenvalues EBANDS = -2778.60220581 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 476.08342608 eV energy without entropy = 476.09132860 energy(sigma->0) = 476.08606025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4356 total energy-change (2. order) :-0.7284570E+00 (-0.2276113E+01) number of electron 299.0000169 magnetization 0.2183594 augmentation part -8.0346464 magnetization 0.3045549 Broyden mixing: rms(total) = 0.96933E+01 rms(broyden)= 0.96914E+01 rms(prec ) = 0.10482E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6937 2.5617 1.5831 0.7690 0.7690 0.4217 0.4217 0.3778 0.2910 0.1588 0.1588 0.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32028.42588003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 202.15977431 PAW double counting = 6051633.40883178 -6050977.21597937 entropy T*S EENTRO = -0.01187872 eigenvalues EBANDS = -2772.09698450 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 475.35496910 eV energy without entropy = 475.36684782 energy(sigma->0) = 475.35892868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4059 total energy-change (2. order) : 0.5966855E+01 (-0.1201185E+01) number of electron 299.0000087 magnetization 0.1477312 augmentation part -6.0781851 magnetization 0.3512869 Broyden mixing: rms(total) = 0.80758E+01 rms(broyden)= 0.80742E+01 rms(prec ) = 0.93684E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7325 2.6954 1.8828 0.8181 0.8181 0.5454 0.5454 0.4421 0.2941 0.2324 0.2324 0.1632 0.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32009.80063724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 202.09850878 PAW double counting = 6040352.07564101 -6039695.85564409 entropy T*S EENTRO = 0.03610480 eigenvalues EBANDS = -2784.76923506 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 481.32182384 eV energy without entropy = 481.28571904 energy(sigma->0) = 481.30978891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4464 total energy-change (2. order) :-0.3132054E+01 (-0.3000483E+01) number of electron 299.0000061 magnetization 0.0442201 augmentation part -6.8337530 magnetization 0.8715252 Broyden mixing: rms(total) = 0.64759E+01 rms(broyden)= 0.64745E+01 rms(prec ) = 0.71899E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 2.4211 2.4211 0.8567 0.8113 0.8113 0.5232 0.5232 0.2825 0.2911 0.2911 0.1873 0.1873 0.1156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32187.60697210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 202.84774733 PAW double counting = 6012902.19109012 -6012245.90892593 entropy T*S EENTRO = 0.03034437 eigenvalues EBANDS = -2610.90059956 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 478.18976985 eV energy without entropy = 478.15942547 energy(sigma->0) = 478.17965506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4653 total energy-change (2. order) :-0.1156043E+02 (-0.4511344E+01) number of electron 299.0000074 magnetization 0.0017034 augmentation part -9.3773679 magnetization 0.6471355 Broyden mixing: rms(total) = 0.82968E+01 rms(broyden)= 0.82941E+01 rms(prec ) = 0.91459E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7281 2.6755 2.2399 1.0490 0.7440 0.7440 0.6181 0.4403 0.4403 0.2820 0.2820 0.2011 0.2011 0.1582 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32145.05720241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 206.05342860 PAW double counting = 5943106.41874382 -5942450.36453524 entropy T*S EENTRO = -0.04785552 eigenvalues EBANDS = -2667.91032558 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 466.62933930 eV energy without entropy = 466.67719482 energy(sigma->0) = 466.64529114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4077 total energy-change (2. order) : 0.2239117E+02 (-0.5756240E+01) number of electron 299.0000030 magnetization -0.0036667 augmentation part -7.9268777 magnetization 0.5042588 Broyden mixing: rms(total) = 0.62821E+01 rms(broyden)= 0.62791E+01 rms(prec ) = 0.66424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6951 2.8000 2.1893 1.1050 0.7581 0.7581 0.6058 0.4402 0.4402 0.2758 0.2758 0.2044 0.2044 0.1299 0.1299 0.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32168.01053597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.83902980 PAW double counting = 6010765.61915628 -6010109.18404877 entropy T*S EENTRO = -0.07354564 eigenvalues EBANDS = -2621.70662762 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 489.02051371 eV energy without entropy = 489.09405936 energy(sigma->0) = 489.04502893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3465 total energy-change (2. order) : 0.2065731E+01 (-0.3926034E+00) number of electron 299.0000039 magnetization 0.0681206 augmentation part -7.8010102 magnetization 1.1393180 Broyden mixing: rms(total) = 0.67193E+01 rms(broyden)= 0.67190E+01 rms(prec ) = 0.70180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6670 2.5325 2.5325 1.0617 0.7258 0.6705 0.6705 0.4642 0.4642 0.1747 0.2738 0.2266 0.2266 0.1775 0.1775 0.1743 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32166.17426656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.88828640 PAW double counting = 6016790.47482921 -6016134.02265376 entropy T*S EENTRO = -0.05949712 eigenvalues EBANDS = -2621.55753884 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 491.08624496 eV energy without entropy = 491.14574208 energy(sigma->0) = 491.10607733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 4860 total energy-change (2. order) :-0.1404409E+01 (-0.1889507E+01) number of electron 299.0000065 magnetization 0.0641192 augmentation part -7.7183383 magnetization 1.8613502 Broyden mixing: rms(total) = 0.74792E+01 rms(broyden)= 0.74783E+01 rms(prec ) = 0.77911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6405 2.5336 2.5336 1.0564 0.7568 0.6601 0.6601 0.4623 0.4623 0.1890 0.1890 0.2726 0.2308 0.2308 0.1947 0.1947 0.1405 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32159.70594623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.20360133 PAW double counting = 5972518.11465343 -5971861.57780382 entropy T*S EENTRO = 0.00792786 eigenvalues EBANDS = -2628.89768237 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 489.68183582 eV energy without entropy = 489.67390797 energy(sigma->0) = 489.67919320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.3572116E+00 (-0.8777642E-01) number of electron 299.0000066 magnetization 0.0614868 augmentation part -7.7573578 magnetization 1.8757482 Broyden mixing: rms(total) = 0.77210E+01 rms(broyden)= 0.77210E+01 rms(prec ) = 0.80380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6048 2.5337 2.5337 1.0560 0.7573 0.6600 0.6600 0.4623 0.4623 0.1867 0.1867 0.2726 0.2309 0.2309 0.1947 0.1947 0.1404 0.1203 0.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32159.37379381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.18657794 PAW double counting = 5976615.08134485 -5975958.57179088 entropy T*S EENTRO = -0.00463052 eigenvalues EBANDS = -2629.53016895 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 489.32462426 eV energy without entropy = 489.32925478 energy(sigma->0) = 489.32616777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4077 total energy-change (2. order) : 0.4213549E+00 (-0.8722047E-01) number of electron 299.0000067 magnetization 0.1406747 augmentation part -7.6584518 magnetization 2.3703482 Broyden mixing: rms(total) = 0.75518E+01 rms(broyden)= 0.75518E+01 rms(prec ) = 0.78664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6159 2.6267 2.4489 1.0700 0.7547 0.6639 0.6639 0.3854 0.4572 0.4572 0.3009 0.3009 0.2741 0.2315 0.2315 0.2181 0.1833 0.1833 0.1240 0.1268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32159.22432384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.12185644 PAW double counting = 5986619.79409491 -5985963.31815200 entropy T*S EENTRO = 0.00173085 eigenvalues EBANDS = -2629.16631279 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 489.74597919 eV energy without entropy = 489.74424834 energy(sigma->0) = 489.74540224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4068 total energy-change (2. order) :-0.1850610E+00 (-0.6514090E+00) number of electron 299.0000063 magnetization -0.0738318 augmentation part -7.4761648 magnetization 1.1197441 Broyden mixing: rms(total) = 0.77190E+01 rms(broyden)= 0.77186E+01 rms(prec ) = 0.80121E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6364 2.5430 2.5430 0.9472 0.9472 0.5913 0.5913 0.6452 0.6452 0.4587 0.4587 0.3596 0.3596 0.2772 0.2449 0.2449 0.2366 0.1914 0.1914 0.1302 0.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32155.42530183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 203.76195062 PAW double counting = 5965303.86366709 -5964647.24665620 entropy T*S EENTRO = 0.06740170 eigenvalues EBANDS = -2632.99722884 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 489.56091817 eV energy without entropy = 489.49351647 energy(sigma->0) = 489.53845094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3591 total energy-change (2. order) : 0.1694422E+01 (-0.4099885E+01) number of electron 299.0000027 magnetization -0.0657926 augmentation part -7.5824195 magnetization 2.0248585 Broyden mixing: rms(total) = 0.81254E+01 rms(broyden)= 0.81235E+01 rms(prec ) = 0.84354E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6054 2.5387 2.5387 0.9497 0.9497 0.5484 0.5484 0.6416 0.6416 0.4612 0.4612 0.3502 0.3502 0.2770 0.2456 0.2456 0.2373 0.1916 0.1916 0.1302 0.1224 0.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32154.42642529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.09533137 PAW double counting = 5941493.55779335 -5940836.71046836 entropy T*S EENTRO = 0.02191776 eigenvalues EBANDS = -2633.81989414 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 491.25534033 eV energy without entropy = 491.23342256 energy(sigma->0) = 491.24803440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3339 total energy-change (2. order) :-0.8144534E+00 (-0.2636447E+00) number of electron 299.0000023 magnetization -0.1439941 augmentation part -7.5727341 magnetization 1.6730668 Broyden mixing: rms(total) = 0.83976E+01 rms(broyden)= 0.83974E+01 rms(prec ) = 0.87010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5918 2.5275 2.5275 0.9585 0.9585 0.6086 0.6086 0.6387 0.6387 0.4596 0.4596 0.3470 0.3470 0.2767 0.2454 0.2454 0.2374 0.1916 0.1916 0.1302 0.1224 0.1493 0.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32154.00911857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.91135268 PAW double counting = 5942510.23853627 -5941853.41046735 entropy T*S EENTRO = 0.03168423 eigenvalues EBANDS = -2634.85818592 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 490.44088697 eV energy without entropy = 490.40920274 energy(sigma->0) = 490.43032556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4275 total energy-change (2. order) : 0.1926779E+01 (-0.2882554E+00) number of electron 299.0000026 magnetization -0.0535996 augmentation part -6.7871462 magnetization 3.6776012 Broyden mixing: rms(total) = 0.78536E+01 rms(broyden)= 0.78522E+01 rms(prec ) = 0.80645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5852 2.5022 2.5022 0.9685 0.9685 0.6124 0.6124 0.6523 0.6523 0.3553 0.4406 0.4406 0.3909 0.3909 0.2756 0.2433 0.2433 0.2378 0.1916 0.1916 0.1225 0.1301 0.1672 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32152.11341705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.74191303 PAW double counting = 5932305.64992288 -5931648.74158016 entropy T*S EENTRO = -0.00633400 eigenvalues EBANDS = -2634.69992388 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 492.36766644 eV energy without entropy = 492.37400044 energy(sigma->0) = 492.36977778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4536 total energy-change (2. order) :-0.5305753E+03 (-0.5283610E+03) number of electron 299.0000112 magnetization -0.0513626 augmentation part -6.7194997 magnetization 2.4499282 Broyden mixing: rms(total) = 0.92517E+01 rms(broyden)= 0.90888E+01 rms(prec ) = 0.94320E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5628 2.4983 2.4983 0.9705 0.9705 0.6258 0.6258 0.6515 0.6515 0.3616 0.4414 0.4414 0.3927 0.3927 0.2756 0.2435 0.2435 0.2380 0.1916 0.1916 0.1301 0.1225 0.1668 0.1668 0.0143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32155.65773759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.66453548 PAW double counting = 5951276.36710107 -5950619.37750940 entropy T*S EENTRO = -0.03359524 eigenvalues EBANDS = -3161.70751517 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -38.20763522 eV energy without entropy = -38.17403998 energy(sigma->0) = -38.19643681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 4104 total energy-change (2. order) : 0.5338692E+03 (-0.4368840E+03) number of electron 299.0000077 magnetization -0.0557769 augmentation part -6.5087685 magnetization 0.8746591 Broyden mixing: rms(total) = 0.75405E+01 rms(broyden)= 0.74131E+01 rms(prec ) = 0.77500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5376 2.4956 2.4956 0.9672 0.9672 0.6023 0.6023 0.6543 0.6543 0.3446 0.4391 0.4391 0.3904 0.3904 0.2753 0.2430 0.2430 0.2384 0.1915 0.1915 0.1301 0.1225 0.1659 0.1659 0.0150 0.0150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32156.53448054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 209.55745668 PAW double counting = 5951108.68980936 -5950451.79224032 entropy T*S EENTRO = -0.00128510 eigenvalues EBANDS = -2631.79480317 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 495.66154254 eV energy without entropy = 495.66282764 energy(sigma->0) = 495.66197091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3573 total energy-change (2. order) :-0.4428222E+01 (-0.8182091E+00) number of electron 299.0000066 magnetization -0.0595763 augmentation part -6.4488716 magnetization 0.7782074 Broyden mixing: rms(total) = 0.75336E+01 rms(broyden)= 0.75285E+01 rms(prec ) = 0.78380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5258 2.4993 2.4993 0.9699 0.9699 0.5015 0.5015 0.6581 0.6581 0.3652 0.3652 0.3908 0.3908 0.4306 0.4306 0.2754 0.2418 0.2418 0.2384 0.1914 0.1914 0.1745 0.1745 0.1300 0.1225 0.0048 0.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32157.02774670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.65263530 PAW double counting = 5951392.75727103 -5950735.82689674 entropy T*S EENTRO = -0.02964897 eigenvalues EBANDS = -2631.82937858 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 491.23332097 eV energy without entropy = 491.26296994 energy(sigma->0) = 491.24320396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3501 total energy-change (2. order) :-0.4170551E+01 (-0.4363784E+00) number of electron 299.0000061 magnetization -0.0624480 augmentation part -6.2966060 magnetization 0.9124351 Broyden mixing: rms(total) = 0.76518E+01 rms(broyden)= 0.76513E+01 rms(prec ) = 0.79590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5187 2.4926 2.4926 0.9770 0.9770 0.6179 0.6179 0.6581 0.6581 0.3741 0.3903 0.3903 0.4290 0.4290 0.2170 0.2170 0.2755 0.2416 0.2416 0.2383 0.1912 0.1912 0.1763 0.1763 0.1299 0.1225 0.0047 0.0786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32157.88323860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 202.96778614 PAW double counting = 5940389.33808597 -5939732.17024296 entropy T*S EENTRO = -0.02768057 eigenvalues EBANDS = -2632.69902547 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 487.06277014 eV energy without entropy = 487.09045071 energy(sigma->0) = 487.07199700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3519 total energy-change (2. order) : 0.7657953E+00 (-0.8928767E+00) number of electron 299.0000069 magnetization -0.0633730 augmentation part -6.2542597 magnetization 0.1114336 Broyden mixing: rms(total) = 0.75228E+01 rms(broyden)= 0.75221E+01 rms(prec ) = 0.78282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5180 2.4615 2.4615 0.9907 0.9907 0.6484 0.6484 0.6622 0.6622 0.3702 0.3702 0.3862 0.3862 0.4301 0.4301 0.2557 0.2557 0.2751 0.2440 0.2440 0.2405 0.1912 0.1912 0.1765 0.1765 0.1296 0.1226 0.0047 0.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32158.86609841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 203.31700804 PAW double counting = 5954947.17538506 -5954290.13039346 entropy T*S EENTRO = 0.00141268 eigenvalues EBANDS = -2631.20583411 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 487.82856544 eV energy without entropy = 487.82715275 energy(sigma->0) = 487.82809454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3627 total energy-change (2. order) : 0.1007186E+01 (-0.2134744E+00) number of electron 299.0000064 magnetization -0.0474102 augmentation part -6.0810694 magnetization 0.8774991 Broyden mixing: rms(total) = 0.72982E+01 rms(broyden)= 0.72980E+01 rms(prec ) = 0.75838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5152 2.4315 2.4315 1.0013 1.0013 0.5783 0.5783 0.6652 0.6652 0.5048 0.5048 0.3949 0.3949 0.4328 0.4328 0.2883 0.2593 0.2593 0.2469 0.2469 0.2754 0.2491 0.1916 0.1916 0.1994 0.1532 0.1288 0.1228 0.1048 0.0047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32156.16097644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 203.81489485 PAW double counting = 5965286.74234780 -5964629.70054507 entropy T*S EENTRO = -0.02917046 eigenvalues EBANDS = -2633.36788527 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 488.83575104 eV energy without entropy = 488.86492149 energy(sigma->0) = 488.84547452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3465 total energy-change (2. order) :-0.8381760E+00 (-0.2113327E+00) number of electron 299.0000056 magnetization -0.0474444 augmentation part -5.8154119 magnetization 0.5631779 Broyden mixing: rms(total) = 0.72942E+01 rms(broyden)= 0.72939E+01 rms(prec ) = 0.75813E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4966 2.4203 2.4203 1.0029 1.0029 0.5571 0.5571 0.6662 0.6662 0.4628 0.4628 0.3919 0.3919 0.4323 0.4323 0.2669 0.2546 0.2546 0.2468 0.2468 0.2755 0.1370 0.2514 0.1915 0.1915 0.2009 0.1507 0.1228 0.1286 0.1055 0.0047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32154.85272982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 202.89466003 PAW double counting = 5953203.29155132 -5952546.19485747 entropy T*S EENTRO = 0.01194568 eigenvalues EBANDS = -2634.69008033 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 487.99757505 eV energy without entropy = 487.98562937 energy(sigma->0) = 487.99359315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3474 total energy-change (2. order) :-0.1096843E-01 (-0.6376646E-02) number of electron 299.0000056 magnetization -0.0595759 augmentation part -5.8101320 magnetization 0.5468377 Broyden mixing: rms(total) = 0.72870E+01 rms(broyden)= 0.72869E+01 rms(prec ) = 0.75749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4816 2.4202 2.4202 1.0033 1.0033 0.5535 0.5535 0.6665 0.6665 0.4576 0.4576 0.3923 0.3923 0.4324 0.4324 0.2530 0.1841 0.2550 0.2550 0.2469 0.2469 0.2755 0.2512 0.1915 0.1915 0.2009 0.1507 0.1286 0.1228 0.1054 0.0047 0.0150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 21619.33146174 -Hartree energ DENC = -32154.85391149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 202.89416101 PAW double counting = 5953247.42911304 -5952590.33314538 entropy T*S EENTRO = 0.01080039 eigenvalues EBANDS = -2634.69749657 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 487.98660662 eV energy without entropy = 487.97580623 energy(sigma->0) = 487.98300649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------