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 2024.09.19 17:12:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 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 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 POTCAR: PAW_PBE F 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 = 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 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35 5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.350 0.660 0.518- 76 1.62 43 1.71 80 1.72 74 1.73 78 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.35 38 2.37 24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.353 0.541 0.435- 43 1.62 27 2.37 6 2.37 38 2.37 27 0.607 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.352 0.464 0.560- 23 2.37 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 18 2.38 38 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.589 0.663 0.745- 75 1.59 77 1.60 56 1.66 74 1.69 43 0.337 0.592 0.523- 26 1.62 11 1.71 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.109 0.604 0.781- 63 1.01 17 1.60 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.540- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.02 16 1.67 56 0.596 0.597 0.744- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.109 0.626 0.703- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.951 0.622 0.532- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.439 0.752 0.652- 79 0.99 74 0.443 0.689 0.646- 42 1.69 11 1.73 75 0.786 0.680 0.720- 42 1.59 76 0.265 0.682 0.392- 11 1.62 77 0.545 0.679 0.883- 42 1.60 78 0.141 0.662 0.586- 11 1.76 79 0.436 0.791 0.660- 73 0.99 80 0.554 0.659 0.453- 11 1.72 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 . 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) 0.849570900 0.307974490 0.062558480 0.850208710 0.385297850 0.444330020 0.099514850 0.307654300 0.192520840 0.099627250 0.383608910 0.317763780 0.859964800 0.542834520 0.439739470 0.104067770 0.537887730 0.305210970 0.847908630 0.459006620 0.066470990 0.845897000 0.229998210 0.442226560 0.099513400 0.458698400 0.192531540 0.095647190 0.229210690 0.313639520 0.349721160 0.659762930 0.518043500 0.850117440 0.308227870 0.565162920 0.849494880 0.384633300 0.938903130 0.099854660 0.309592450 0.694652480 0.100608100 0.388256300 0.813098090 0.852404560 0.537565720 0.951041580 0.103528530 0.543296580 0.820661820 0.851187430 0.464349440 0.560266150 0.845957590 0.229298630 0.942562100 0.101266150 0.466704140 0.690378350 0.096149460 0.230490970 0.814942470 0.349579900 0.307995520 0.062660730 0.350068560 0.385174860 0.443615060 0.599619030 0.308167590 0.192455520 0.600643750 0.384055860 0.318228290 0.352532170 0.541143540 0.434836630 0.607374890 0.541722010 0.311438020 0.353760000 0.458894160 0.068897510 0.345517980 0.229694700 0.442064830 0.602541320 0.460937180 0.199003720 0.595802290 0.229735240 0.313872150 0.349106140 0.308007210 0.564747940 0.351080810 0.384857430 0.939728980 0.599431340 0.308736960 0.693562530 0.600123330 0.386838980 0.812273830 0.353853690 0.537128870 0.953452060 0.600950780 0.541733000 0.818725050 0.351567760 0.464265060 0.560274620 0.346214680 0.229288150 0.942691500 0.601393690 0.465003890 0.690836140 0.595991370 0.229997780 0.814604370 0.589341700 0.662718990 0.744767500 0.337374980 0.592363040 0.523102490 0.113053380 0.589463810 0.208425170 0.334869310 0.178137600 0.540331930 0.084573350 0.177476790 0.215915380 0.363967560 0.589408530 0.046783850 0.109432770 0.604297910 0.781293450 0.334852490 0.177797790 0.041059450 0.084958790 0.179976700 0.713845670 0.874578140 0.590952410 0.539624490 0.616626100 0.591451600 0.210099020 0.834610480 0.178550960 0.540746460 0.585024580 0.178097240 0.215872300 0.861415410 0.590074840 0.043964510 0.595735580 0.597185920 0.744003680 0.834867490 0.177796670 0.040894800 0.584764150 0.179209440 0.714285360 0.012786180 0.594360700 0.149015850 0.933756910 0.175317680 0.600994710 0.183576940 0.173911370 0.155795190 0.263607480 0.594150350 0.106800150 0.109428480 0.626125850 0.703002730 0.933879310 0.174102310 0.100988070 0.184538100 0.176067970 0.654141160 0.951225040 0.622160330 0.532329930 0.514963750 0.595586510 0.151542600 0.433899940 0.174722500 0.600570030 0.684002540 0.174450980 0.155747140 0.762722220 0.594598820 0.105633970 0.433845400 0.174269670 0.101212150 0.684104620 0.175630210 0.654271840 0.439451680 0.752458840 0.651525200 0.443379350 0.689018950 0.645913470 0.785797100 0.680499230 0.719976110 0.265002520 0.682369790 0.392112240 0.544995510 0.679486540 0.883349290 0.141005290 0.662321790 0.586003020 0.436357620 0.791228450 0.660245330 0.554306510 0.658907180 0.453391360 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 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 0.065247746 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 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 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 = 42 16 15 1 6 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 = 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. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 -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 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 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 41 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 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84957090 0.30797449 0.06255848 0.85020871 0.38529785 0.44433002 0.09951485 0.30765430 0.19252084 0.09962725 0.38360891 0.31776378 0.85996480 0.54283452 0.43973947 0.10406777 0.53788773 0.30521097 0.84790863 0.45900662 0.06647099 0.84589700 0.22999821 0.44222656 0.09951340 0.45869840 0.19253154 0.09564719 0.22921069 0.31363952 0.34972116 0.65976293 0.51804350 0.85011744 0.30822787 0.56516292 0.84949488 0.38463330 0.93890313 0.09985466 0.30959245 0.69465248 0.10060810 0.38825630 0.81309809 0.85240456 0.53756572 0.95104158 0.10352853 0.54329658 0.82066182 0.85118743 0.46434944 0.56026615 0.84595759 0.22929863 0.94256210 0.10126615 0.46670414 0.69037835 0.09614946 0.23049097 0.81494247 0.34957990 0.30799552 0.06266073 0.35006856 0.38517486 0.44361506 0.59961903 0.30816759 0.19245552 0.60064375 0.38405586 0.31822829 0.35253217 0.54114354 0.43483663 0.60737489 0.54172201 0.31143802 0.35376000 0.45889416 0.06889751 0.34551798 0.22969470 0.44206483 0.60254132 0.46093718 0.19900372 0.59580229 0.22973524 0.31387215 0.34910614 0.30800721 0.56474794 0.35108081 0.38485743 0.93972898 0.59943134 0.30873696 0.69356253 0.60012333 0.38683898 0.81227383 0.35385369 0.53712887 0.95345206 0.60095078 0.54173300 0.81872505 0.35156776 0.46426506 0.56027462 0.34621468 0.22928815 0.94269150 0.60139369 0.46500389 0.69083614 0.59599137 0.22999778 0.81460437 0.58934170 0.66271899 0.74476750 0.33737498 0.59236304 0.52310249 0.11305338 0.58946381 0.20842517 0.33486931 0.17813760 0.54033193 0.08457335 0.17747679 0.21591538 0.36396756 0.58940853 0.04678385 0.10943277 0.60429791 0.78129345 0.33485249 0.17779779 0.04105945 0.08495879 0.17997670 0.71384567 0.87457814 0.59095241 0.53962449 0.61662610 0.59145160 0.21009902 0.83461048 0.17855096 0.54074646 0.58502458 0.17809724 0.21587230 0.86141541 0.59007484 0.04396451 0.59573558 0.59718592 0.74400368 0.83486749 0.17779667 0.04089480 0.58476415 0.17920944 0.71428536 0.01278618 0.59436070 0.14901585 0.93375691 0.17531768 0.60099471 0.18357694 0.17391137 0.15579519 0.26360748 0.59415035 0.10680015 0.10942848 0.62612585 0.70300273 0.93387931 0.17410231 0.10098807 0.18453810 0.17606797 0.65414116 0.95122504 0.62216033 0.53232993 0.51496375 0.59558651 0.15154260 0.43389994 0.17472250 0.60057003 0.68400254 0.17445098 0.15574714 0.76272222 0.59459882 0.10563397 0.43384540 0.17426967 0.10121215 0.68410462 0.17563021 0.65427184 0.43945168 0.75245884 0.65152520 0.44337935 0.68901895 0.64591347 0.78579710 0.68049923 0.71997611 0.26500252 0.68236979 0.39211224 0.54499551 0.67948654 0.88334929 0.14100529 0.66232179 0.58600302 0.43635762 0.79122845 0.66024533 0.55430651 0.65890718 0.45339136 position of ions in cartesian coordinates (Angst): 6.51034676 7.79982353 0.67796251 6.51523437 9.75813041 4.81531995 0.76259225 7.79171433 2.08639840 0.76345358 9.71535598 3.44368870 6.58999626 13.74793562 4.76557097 0.79748173 13.62265223 3.30765064 6.49760862 11.62489346 0.72036340 6.48219330 5.82498067 4.79252421 0.76258114 11.61708742 2.08651436 0.73295398 5.80503578 3.39899302 2.67994822 16.70928792 5.61417210 6.51453495 7.80624068 6.12481751 6.50976421 9.74129988 10.17513733 0.76519625 7.84080031 7.52812954 0.77096993 9.83305671 8.81175541 6.53206138 13.61449694 10.30668487 0.79334948 13.75963784 8.89372552 6.52273439 11.76020679 6.07174994 6.48265761 5.80726296 10.21479054 0.77601263 11.81984239 7.48180968 0.73680293 5.83746040 8.83174343 2.67886573 7.80035614 0.67907062 2.68261038 9.75501554 4.80757175 4.59494059 7.80471402 2.08569051 4.60279312 9.72667552 3.44872272 2.70148927 13.70510952 4.71243762 4.65437452 13.71975997 3.37513480 2.71089826 11.62204527 0.74666023 2.64773883 5.81729391 4.79077150 4.61733439 11.67378721 2.15665505 4.56569253 5.81832064 3.40151410 2.67523526 7.80065220 6.12032026 2.69036736 9.74697624 10.18408729 4.59350230 7.81913400 7.51631746 4.59880509 9.79716138 8.80282269 2.71161621 13.60343319 10.33280787 4.60514592 13.72003830 8.87273624 2.69409890 11.75806976 6.07184173 2.65307771 5.80699754 10.21619289 4.60853999 11.77678152 7.48677087 4.56714147 5.82496978 8.82807935 4.51618438 16.78415368 8.07123904 2.58533821 15.00230482 5.66899769 0.86633936 14.92887834 2.25875776 2.56613701 4.51154849 5.85571761 0.64809404 4.49481268 2.33993111 2.78911981 14.92747831 0.50700875 0.83859426 15.30456973 8.46708025 2.56600812 4.50294239 0.44497194 0.65104770 4.55812590 7.73613113 6.70197974 14.96657893 5.84805090 4.72526747 14.97922151 2.27689771 6.39570357 4.52201732 5.86020998 4.48310186 4.51052632 2.33946424 6.60111243 14.94435341 0.47645483 4.56518132 15.12445005 8.06296132 6.39767306 4.50291402 0.44318758 4.48110616 4.53869412 7.74089616 0.09798178 15.05289796 1.61492351 7.15547258 4.44013063 6.51313593 1.40676845 4.40451414 1.68839298 2.02005048 15.04757059 1.15742099 0.83856139 15.85738850 7.61862337 7.15641054 4.40934992 1.09443397 1.41413391 4.45913262 7.08909783 7.28933260 15.75695695 5.76899786 3.94621871 15.08394307 1.64230656 3.32501863 4.42505698 6.50853356 5.24157986 4.41818041 1.68787225 5.84481664 15.05892864 1.14478280 3.32460068 4.41358852 1.09686238 5.24236211 4.44804582 7.09051404 3.36756217 19.05692307 7.06074799 3.39766030 17.45023173 6.99993221 6.02164176 17.23445960 7.80256830 2.03074081 17.28183378 4.24942229 4.17635509 17.20881201 9.57308593 1.08053764 16.77409412 6.35066709 3.34385208 20.03880997 7.15525030 4.24770622 16.68761502 4.91352005 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 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 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. 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 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2356 Maximum index for augmentation-charges 4215 (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 : 1704 total energy-change (2. order) : 0.2096923E+04 (-0.1161142E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38309.40040157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25326449 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00098477 eigenvalues EBANDS = -539.01927071 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.92276623 eV energy without entropy = 2096.92178146 energy(sigma->0) = 2096.92243797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239782E+04 (-0.2149914E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38309.40040157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25326449 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01537162 eigenvalues EBANDS = -2778.81595044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.85952666 eV energy without entropy = -142.87489827 energy(sigma->0) = -142.86465053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3235747E+03 (-0.3202311E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38309.40040157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25326449 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01494580 eigenvalues EBANDS = -3102.36038295 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.43427658 eV energy without entropy = -466.41933078 energy(sigma->0) = -466.42929465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1275777E+02 (-0.1270922E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38309.40040157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25326449 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01573108 eigenvalues EBANDS = -3115.11736406 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.19204298 eV energy without entropy = -479.17631189 energy(sigma->0) = -479.18679928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4592334E+00 (-0.4589870E+00) number of electron 325.9999805 magnetization augmentation part 12.2042771 magnetization Broyden mixing: rms(total) = 0.42739E+01 rms(broyden)= 0.42706E+01 rms(prec ) = 0.44570E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38309.40040157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25326449 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01575419 eigenvalues EBANDS = -3115.57657438 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.65127641 eV energy without entropy = -479.63552221 energy(sigma->0) = -479.64602501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3252619E+02 (-0.1426392E+02) number of electron 325.9999839 magnetization augmentation part 9.4439319 magnetization Broyden mixing: rms(total) = 0.27132E+01 rms(broyden)= 0.27113E+01 rms(prec ) = 0.27740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38714.76773315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48193983 PAW double counting = 19908.97297523 -19239.99338243 entropy T*S EENTRO = 0.01055796 eigenvalues EBANDS = -2697.71215554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.12508754 eV energy without entropy = -447.13564550 energy(sigma->0) = -447.12860686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1923989E+01 (-0.7482366E+01) number of electron 325.9999847 magnetization augmentation part 9.1049967 magnetization Broyden mixing: rms(total) = 0.13647E+01 rms(broyden)= 0.13629E+01 rms(prec ) = 0.14315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9951 1.1970 0.7933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38769.75221207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.48431083 PAW double counting = 26903.56478179 -26234.60957296 entropy T*S EENTRO = -0.01472449 eigenvalues EBANDS = -2648.60436992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.04907624 eV energy without entropy = -449.03435175 energy(sigma->0) = -449.04416808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) : 0.2815695E+01 (-0.8094648E+00) number of electron 325.9999843 magnetization augmentation part 9.0870306 magnetization Broyden mixing: rms(total) = 0.85530E+00 rms(broyden)= 0.85360E+00 rms(prec ) = 0.90730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0537 1.4687 1.1529 0.5394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38777.72401593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04080895 PAW double counting = 30842.48489886 -30173.12033844 entropy T*S EENTRO = -0.02407358 eigenvalues EBANDS = -2640.77337200 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.23338156 eV energy without entropy = -446.20930798 energy(sigma->0) = -446.22535704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5583143E+00 (-0.1447771E+01) number of electron 325.9999842 magnetization augmentation part 9.4123823 magnetization Broyden mixing: rms(total) = 0.48409E+00 rms(broyden)= 0.48116E+00 rms(prec ) = 0.56097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 2.1899 0.9658 0.9658 0.4558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38797.32089040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75273918 PAW double counting = 33202.50897834 -32533.02800493 entropy T*S EENTRO = -0.00683214 eigenvalues EBANDS = -2623.58039653 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.79169591 eV energy without entropy = -446.78486377 energy(sigma->0) = -446.78941853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.7962197E+00 (-0.6354060E-01) number of electron 325.9999841 magnetization augmentation part 9.1929031 magnetization Broyden mixing: rms(total) = 0.34219E+00 rms(broyden)= 0.33974E+00 rms(prec ) = 0.37760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 2.2555 1.0775 1.0775 0.8331 0.4049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.88853482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51944360 PAW double counting = 34985.32711023 -34316.10163681 entropy T*S EENTRO = -0.04889083 eigenvalues EBANDS = -2598.68567814 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99547621 eV energy without entropy = -445.94658538 energy(sigma->0) = -445.97917927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1125045E+00 (-0.2508587E+00) number of electron 325.9999844 magnetization augmentation part 9.3249207 magnetization Broyden mixing: rms(total) = 0.41066E+00 rms(broyden)= 0.40810E+00 rms(prec ) = 0.47919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0984 2.3031 1.4976 0.9473 0.9473 0.5512 0.3439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38828.86038021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91787676 PAW double counting = 35025.23295230 -34355.94330742 entropy T*S EENTRO = 0.01401419 eigenvalues EBANDS = -2594.35184688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.10798070 eV energy without entropy = -446.12199489 energy(sigma->0) = -446.11265209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1102601E+00 (-0.2079111E+00) number of electron 325.9999842 magnetization augmentation part 9.1319269 magnetization Broyden mixing: rms(total) = 0.30993E+00 rms(broyden)= 0.30660E+00 rms(prec ) = 0.34925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1970 2.3310 2.3310 0.9655 0.9655 0.9574 0.5175 0.3111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38827.43953965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12215855 PAW double counting = 35024.08709871 -34354.75825811 entropy T*S EENTRO = -0.04942911 eigenvalues EBANDS = -2595.84246151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99772055 eV energy without entropy = -445.94829144 energy(sigma->0) = -445.98124418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3898526E-01 (-0.1640838E+00) number of electron 325.9999844 magnetization augmentation part 9.3249689 magnetization Broyden mixing: rms(total) = 0.35641E+00 rms(broyden)= 0.35417E+00 rms(prec ) = 0.41230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 2.3795 2.3795 0.9570 0.9570 0.9239 0.6996 0.4764 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38825.20041616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87424378 PAW double counting = 34714.16576146 -34044.68400600 entropy T*S EENTRO = -0.01649002 eigenvalues EBANDS = -2598.05850944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.03670582 eV energy without entropy = -446.02021579 energy(sigma->0) = -446.03120914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.9161753E-01 (-0.3325445E-01) number of electron 325.9999842 magnetization augmentation part 9.2357466 magnetization Broyden mixing: rms(total) = 0.32409E-01 rms(broyden)= 0.25871E-01 rms(prec ) = 0.30915E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 2.4417 2.4417 1.1516 0.9541 0.9541 0.7247 0.7247 0.4770 0.2923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38824.41356403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97817962 PAW double counting = 34717.32681868 -34047.84699673 entropy T*S EENTRO = -0.07623605 eigenvalues EBANDS = -2598.79600033 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94508828 eV energy without entropy = -445.86885223 energy(sigma->0) = -445.91967627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1067258E-01 (-0.2171350E-02) number of electron 325.9999842 magnetization augmentation part 9.2184443 magnetization Broyden mixing: rms(total) = 0.64580E-01 rms(broyden)= 0.64015E-01 rms(prec ) = 0.73233E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1201 2.5779 2.5779 1.2057 0.8836 0.8836 0.8346 0.8346 0.6291 0.4815 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38824.63598082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02598654 PAW double counting = 34713.82999020 -34044.34469654 entropy T*S EENTRO = -0.07834397 eigenvalues EBANDS = -2598.63542684 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95576087 eV energy without entropy = -445.87741689 energy(sigma->0) = -445.92964621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.3763355E-03 (-0.7252908E-03) number of electron 325.9999842 magnetization augmentation part 9.2386278 magnetization Broyden mixing: rms(total) = 0.20633E-01 rms(broyden)= 0.20174E-01 rms(prec ) = 0.25246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 2.8959 2.3413 1.6178 0.9866 0.9866 0.8903 0.7133 0.7133 0.5767 0.4744 0.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38824.59912573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03693100 PAW double counting = 34668.17173489 -33998.67306316 entropy T*S EENTRO = -0.07792664 eigenvalues EBANDS = -2598.69664546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95538453 eV energy without entropy = -445.87745789 energy(sigma->0) = -445.92940898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2051438E-02 (-0.2594839E-03) number of electron 325.9999842 magnetization augmentation part 9.2265680 magnetization Broyden mixing: rms(total) = 0.20176E-01 rms(broyden)= 0.20057E-01 rms(prec ) = 0.23754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 3.0191 2.2826 2.2826 0.8670 0.8670 0.9369 0.9369 0.7594 0.7594 0.5492 0.4880 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38824.68076416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07896950 PAW double counting = 34661.85944757 -33992.36688683 entropy T*S EENTRO = -0.07878663 eigenvalues EBANDS = -2598.65212597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95743597 eV energy without entropy = -445.87864933 energy(sigma->0) = -445.93117376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2937032E-02 (-0.3433567E-03) number of electron 325.9999843 magnetization augmentation part 9.2383490 magnetization Broyden mixing: rms(total) = 0.31519E-01 rms(broyden)= 0.31335E-01 rms(prec ) = 0.36885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 3.3362 2.2929 2.2241 1.2081 0.9677 0.9677 0.8650 0.8650 0.7435 0.7435 0.5872 0.4882 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38824.62454256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08311961 PAW double counting = 34656.71268716 -33987.22725306 entropy T*S EENTRO = -0.07811987 eigenvalues EBANDS = -2598.70897486 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96037300 eV energy without entropy = -445.88225313 energy(sigma->0) = -445.93433304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.1766362E-02 (-0.3454800E-03) number of electron 325.9999842 magnetization augmentation part 9.2255799 magnetization Broyden mixing: rms(total) = 0.22937E-01 rms(broyden)= 0.22668E-01 rms(prec ) = 0.26151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 3.3403 2.4793 2.4793 1.7542 0.9186 0.9186 0.9838 0.9838 0.7870 0.7870 0.6192 0.5417 0.5004 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.95445576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07034471 PAW double counting = 34645.41670528 -33975.92723535 entropy T*S EENTRO = -0.07853772 eigenvalues EBANDS = -2599.37167109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96213936 eV energy without entropy = -445.88360165 energy(sigma->0) = -445.93596012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1870713E-02 (-0.7065582E-04) number of electron 325.9999842 magnetization augmentation part 9.2297898 magnetization Broyden mixing: rms(total) = 0.13992E-01 rms(broyden)= 0.13992E-01 rms(prec ) = 0.15994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 3.9525 2.7553 2.3189 1.8024 1.0077 1.0077 1.0446 1.0446 0.8017 0.8017 0.2929 0.7122 0.7122 0.5391 0.4955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.62488846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06080408 PAW double counting = 34648.66834378 -33979.17675870 entropy T*S EENTRO = -0.07824686 eigenvalues EBANDS = -2599.69597448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96401007 eV energy without entropy = -445.88576322 energy(sigma->0) = -445.93792779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.8501803E-03 (-0.4567894E-04) number of electron 325.9999843 magnetization augmentation part 9.2324566 magnetization Broyden mixing: rms(total) = 0.26889E-02 rms(broyden)= 0.24811E-02 rms(prec ) = 0.28584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 4.6998 2.7518 2.4276 1.9269 1.0689 1.0689 1.0416 1.0416 0.8267 0.8267 0.7794 0.7794 0.2929 0.6447 0.4968 0.5355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.68313130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07033903 PAW double counting = 34650.64118958 -33981.15176576 entropy T*S EENTRO = -0.07841924 eigenvalues EBANDS = -2599.64578314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96486026 eV energy without entropy = -445.88644102 energy(sigma->0) = -445.93872051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.5308415E-03 (-0.1378399E-04) number of electron 325.9999843 magnetization augmentation part 9.2322203 magnetization Broyden mixing: rms(total) = 0.34294E-02 rms(broyden)= 0.34147E-02 rms(prec ) = 0.38073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 5.4793 2.9381 2.3313 1.8076 1.3396 0.9671 0.9671 0.9700 0.9700 0.8397 0.8397 0.2929 0.8170 0.7146 0.7146 0.4968 0.5343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.60343355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07017896 PAW double counting = 34653.55579718 -33984.06584587 entropy T*S EENTRO = -0.07849365 eigenvalues EBANDS = -2599.72630473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96539110 eV energy without entropy = -445.88689744 energy(sigma->0) = -445.93922655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.2527431E-03 (-0.3775636E-05) number of electron 325.9999843 magnetization augmentation part 9.2336615 magnetization Broyden mixing: rms(total) = 0.76383E-02 rms(broyden)= 0.76262E-02 rms(prec ) = 0.87482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 5.8965 2.7869 2.3638 1.9634 1.5535 1.0657 1.0657 0.9529 0.9529 0.8141 0.8141 0.8644 0.8644 0.2929 0.7281 0.7281 0.5346 0.4966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.56367552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06805943 PAW double counting = 34653.42588561 -33983.93617696 entropy T*S EENTRO = -0.07851148 eigenvalues EBANDS = -2599.76393548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96564384 eV energy without entropy = -445.88713236 energy(sigma->0) = -445.93947335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.1228864E-03 (-0.8118625E-05) number of electron 325.9999843 magnetization augmentation part 9.2313977 magnetization Broyden mixing: rms(total) = 0.21230E-02 rms(broyden)= 0.20274E-02 rms(prec ) = 0.23892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 6.7901 2.7276 2.5403 2.5403 1.1153 1.1153 1.3318 1.3318 0.9863 0.9863 0.8246 0.8246 0.2929 0.8773 0.7371 0.7371 0.7409 0.4964 0.5357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.50486762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06784952 PAW double counting = 34653.56602168 -33984.07655205 entropy T*S EENTRO = -0.07857073 eigenvalues EBANDS = -2599.82235809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96576673 eV energy without entropy = -445.88719599 energy(sigma->0) = -445.93957648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.1426821E-03 (-0.1952826E-05) number of electron 325.9999843 magnetization augmentation part 9.2319525 magnetization Broyden mixing: rms(total) = 0.36430E-03 rms(broyden)= 0.36142E-03 rms(prec ) = 0.42990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 7.0656 3.2756 2.4921 2.4921 1.5682 1.1375 1.1375 1.1009 1.1009 1.0031 1.0031 0.8228 0.8228 0.2929 0.7784 0.7784 0.7209 0.7209 0.4964 0.5362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.50104579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06807766 PAW double counting = 34654.14883917 -33984.65942557 entropy T*S EENTRO = -0.07851354 eigenvalues EBANDS = -2599.82655190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96590941 eV energy without entropy = -445.88739587 energy(sigma->0) = -445.93973823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.7180730E-04 (-0.6867646E-06) number of electron 325.9999843 magnetization augmentation part 9.2317527 magnetization Broyden mixing: rms(total) = 0.50456E-03 rms(broyden)= 0.50357E-03 rms(prec ) = 0.58037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 7.2414 3.2353 2.6131 2.4248 1.6490 1.1071 1.1071 1.2314 1.2314 1.0015 1.0015 0.8279 0.8279 0.2929 0.8531 0.7475 0.7475 0.7312 0.7312 0.4964 0.5361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.49798546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06866969 PAW double counting = 34655.16610740 -33985.67700980 entropy T*S EENTRO = -0.07851469 eigenvalues EBANDS = -2599.82995892 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96598122 eV energy without entropy = -445.88746653 energy(sigma->0) = -445.93980965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2023664E-04 (-0.1098265E-06) number of electron 325.9999843 magnetization augmentation part 9.2316564 magnetization Broyden mixing: rms(total) = 0.68878E-03 rms(broyden)= 0.68837E-03 rms(prec ) = 0.79738E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 7.3522 3.5659 2.5437 2.5437 1.8017 1.8017 1.1752 1.1752 1.1073 1.1073 1.0130 1.0130 0.2929 0.8251 0.8251 0.7993 0.7993 0.4964 0.5361 0.7519 0.7519 0.7558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.48965049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06861064 PAW double counting = 34654.51953832 -33985.03041580 entropy T*S EENTRO = -0.07851999 eigenvalues EBANDS = -2599.83827469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96600145 eV energy without entropy = -445.88748146 energy(sigma->0) = -445.93982812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2833578E-04 (-0.2051954E-06) number of electron 325.9999843 magnetization augmentation part 9.2317507 magnetization Broyden mixing: rms(total) = 0.55106E-03 rms(broyden)= 0.55094E-03 rms(prec ) = 0.62703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 7.5529 3.6493 2.7614 2.4706 1.8913 1.8913 1.2264 1.2264 1.0975 1.0975 0.9747 0.9747 0.2929 0.8204 0.8204 0.8963 0.8963 0.7688 0.7688 0.7408 0.7408 0.4964 0.5361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.47345895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06797398 PAW double counting = 34653.75765738 -33984.26843346 entropy T*S EENTRO = -0.07852297 eigenvalues EBANDS = -2599.85395633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96602979 eV energy without entropy = -445.88750682 energy(sigma->0) = -445.93985546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8075749E-05 (-0.7391620E-07) number of electron 325.9999843 magnetization augmentation part 9.2317507 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24135.00083636 -Hartree energ DENC = -38823.47366570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06819274 PAW double counting = 34653.84612889 -33984.35687416 entropy T*S EENTRO = -0.07852454 eigenvalues EBANDS = -2599.85400566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96603786 eV energy without entropy = -445.88751332 energy(sigma->0) = -445.93986302 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.9313 2 -89.9367 3 -89.9250 4 -89.9155 5 -90.0710 6 -90.0800 7 -89.8084 8 -90.2767 9 -89.7998 10 -90.2687 11 -89.8044 12 -89.8983 13 -89.9356 14 -89.9260 15 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0.450E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51035 7.79982 0.67796 0.002736 -0.005072 -0.003386 6.51523 9.75813 4.81532 0.002585 -0.007240 0.006465 0.76259 7.79171 2.08640 0.002288 0.000048 0.006242 0.76345 9.71536 3.44369 0.011596 -0.000915 0.002334 6.59000 13.74794 4.76557 0.036019 -0.039984 -0.041023 0.79748 13.62265 3.30765 -0.031750 -0.016156 -0.050061 6.49761 11.62489 0.72036 0.016008 -0.002530 -0.016803 6.48219 5.82498 4.79252 0.002393 0.002707 0.004810 0.76258 11.61709 2.08651 0.005493 0.012820 0.022732 0.73295 5.80504 3.39899 0.001245 0.002928 -0.001991 2.67995 16.70929 5.61417 0.474568 -0.406363 -0.124020 6.51453 7.80624 6.12482 0.001993 0.000168 -0.003071 6.50976 9.74130 10.17514 0.011882 -0.002577 -0.008949 0.76520 7.84080 7.52813 0.005714 0.010547 0.004741 0.77097 9.83306 8.81176 0.007386 0.012674 -0.020593 6.53206 13.61450 10.30668 -0.016534 0.012046 0.010413 0.79335 13.75964 8.89373 0.002629 -0.175454 0.051555 6.52273 11.76021 6.07175 0.002002 0.006918 0.005776 6.48266 5.80726 10.21479 0.002927 0.002437 0.002499 0.77601 11.81984 7.48181 0.007569 0.021720 0.001044 0.73680 5.83746 8.83174 0.004181 0.003259 -0.000685 2.67887 7.80036 0.67907 -0.000594 -0.001270 -0.005378 2.68261 9.75502 4.80757 0.002950 0.015953 0.036650 4.59494 7.80471 2.08569 0.000296 -0.000340 0.006349 4.60279 9.72668 3.44872 -0.008810 0.001453 0.002388 2.70149 13.70511 4.71244 -0.013773 0.076018 0.074104 4.65437 13.71976 3.37513 0.067727 0.016527 -0.021600 2.71090 11.62205 0.74666 -0.001326 -0.005751 -0.011622 2.64774 5.81729 4.79077 0.001778 0.015064 0.009059 4.61733 11.67379 2.15666 0.016148 0.002576 -0.012210 4.56569 5.81832 3.40151 0.000788 -0.001768 -0.000704 2.67524 7.80065 6.12032 0.002621 0.018907 -0.018593 2.69037 9.74698 10.18409 -0.006940 -0.006875 -0.001223 4.59350 7.81913 7.51632 -0.003762 0.001373 0.001311 4.59881 9.79716 8.80282 -0.005343 0.006106 -0.004449 2.71162 13.60343 10.33281 0.017343 -0.014295 0.007872 4.60515 13.72004 8.87274 -0.002191 -0.094670 0.040640 2.69410 11.75807 6.07184 -0.002210 -0.059758 0.000929 2.65308 5.80700 10.21619 0.001426 0.006072 0.003250 4.60854 11.77678 7.48677 -0.008933 0.028635 0.002667 4.56714 5.82497 8.82808 0.002388 0.004304 -0.000380 4.51618 16.78415 8.07124 -0.082587 0.154686 -0.067876 2.58534 15.00230 5.66900 -0.121125 0.027477 0.105223 0.86634 14.92888 2.25876 -0.004798 0.011708 -0.010963 2.56614 4.51155 5.85572 0.003447 0.006165 0.003791 0.64809 4.49481 2.33993 0.003293 -0.003179 -0.002963 2.78912 14.92748 0.50701 -0.001670 0.001176 0.004886 0.83859 15.30457 8.46708 -0.012177 0.414734 -0.443440 2.56601 4.50294 0.44497 0.003790 -0.002429 0.004073 0.65105 4.55813 7.73613 0.004230 -0.000951 -0.002974 6.70198 14.96658 5.84805 0.065971 0.030012 0.048270 4.72527 14.97922 2.27690 0.016367 -0.017345 -0.042492 6.39570 4.52202 5.86021 0.003678 -0.005804 0.004030 4.48310 4.51053 2.33946 0.002420 -0.007155 -0.004907 6.60111 14.94435 0.47645 -0.011020 0.012098 0.026514 4.56518 15.12445 8.06296 -0.070480 -0.011690 -0.028421 6.39767 4.50291 0.44319 0.003461 -0.002635 0.003507 4.48111 4.53869 7.74090 0.005257 -0.002994 -0.002913 0.09798 15.05290 1.61492 0.001946 -0.009892 0.007486 7.15547 4.44013 6.51314 -0.001257 -0.000371 -0.002647 1.40677 4.40451 1.68839 -0.000725 0.000336 0.002541 2.02005 15.04757 1.15742 -0.003994 0.007932 0.008313 0.83856 15.85739 7.61862 0.135861 -0.198327 0.287574 7.15641 4.40935 1.09443 -0.001043 0.000077 -0.003131 1.41413 4.45913 7.08910 -0.001960 0.002729 0.003667 7.28933 15.75696 5.76900 -0.065550 -0.010984 -0.030331 3.94622 15.08394 1.64231 0.002585 0.017897 0.008880 3.32502 4.42506 6.50853 -0.000495 0.004191 -0.004072 5.24158 4.41818 1.68787 -0.000177 -0.000297 0.001201 5.84482 15.05893 1.14478 -0.005276 0.005707 0.001559 3.32460 4.41359 1.09686 -0.000176 -0.000299 -0.001844 5.24236 4.44805 7.09051 -0.000478 -0.001177 0.003248 3.36756 19.05692 7.06075 -0.064043 0.239607 0.080998 3.39766 17.45023 6.99993 0.029324 -0.022073 -0.060370 6.02164 17.23446 7.80257 0.007687 0.078167 -0.040175 2.03074 17.28183 4.24942 -0.036808 0.162632 0.046355 4.17636 17.20881 9.57309 -0.005496 -0.033353 0.083515 1.08054 16.77409 6.35067 -0.134428 -0.072539 0.072579 3.34385 20.03881 7.15525 0.015904 -0.109161 -0.031253 4.24771 16.68762 4.91352 -0.291970 -0.104923 0.015472 ----------------------------------------------------------------------------------- total drift: 0.031557 -0.028512 0.056742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9660378638 eV energy without entropy= -445.8875133197 energy(sigma->0) = -445.93986302 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.063 1.720 5 0.705 0.918 0.173 1.796 6 0.714 0.919 0.153 1.786 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.596 0.888 0.453 1.937 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.903 0.153 1.775 17 0.709 0.908 0.188 1.805 18 0.727 0.919 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.690 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.712 24 0.725 0.924 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.706 0.928 0.185 1.819 27 0.714 0.905 0.153 1.773 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.769 30 0.728 0.930 0.058 1.716 31 0.707 0.915 0.149 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.719 0.905 0.154 1.778 37 0.707 0.903 0.177 1.788 38 0.727 0.919 0.055 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.953 0.484 2.066 43 1.243 2.954 0.006 4.202 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.241 2.952 0.008 4.201 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.200 52 1.247 2.939 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.969 0.005 4.212 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.130 0.006 0.000 0.136 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.130 0.007 0.000 0.137 74 1.008 2.078 0.006 3.092 75 1.474 3.750 0.006 5.230 76 1.473 3.752 0.005 5.230 77 1.474 3.750 0.006 5.229 78 1.471 3.743 0.003 5.217 79 1.471 3.740 0.006 5.217 80 1.476 3.723 0.004 5.203 -------------------------------------------------- tot 61.80 110.34 5.04 177.18 total amount of memory used by VASP MPI-rank0 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 771.279 User time (sec): 769.631 System time (sec): 1.648 Elapsed time (sec): 771.367 Maximum memory used (kb): 1589244. Average memory used (kb): N/A Minor page faults: 169732 Major page faults: 0 Voluntary context switches: 8048