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 11:51:10 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 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36 5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.306- 44 1.68 26 2.35 5 2.35 9 2.35 7 0.847 0.459 0.066- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.331 0.658 0.522- 76 1.59 78 1.64 43 1.66 74 1.73 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.36 37 2.36 17 0.100 0.541 0.825- 48 1.63 16 2.34 36 2.36 20 2.41 18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36 26 0.352 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.38 27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.599 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.351 0.463 0.562- 23 2.37 40 2.37 20 2.37 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.63 74 1.75 43 0.347 0.593 0.522- 11 1.66 26 1.67 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.601 0.771- 63 1.01 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.860 0.593 0.532- 66 0.98 5 1.66 52 0.615 0.591 0.210- 67 1.02 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.863 0.590 0.044- 70 1.02 16 1.68 56 0.592 0.596 0.742- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.066 0.627 0.713- 48 1.01 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.948 0.621 0.528- 51 0.98 67 0.514 0.594 0.151- 52 1.02 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.441 0.749 0.649- 79 0.96 74 0.462 0.686 0.634- 11 1.73 42 1.75 75 0.800 0.678 0.720- 42 1.60 76 0.317 0.679 0.384- 11 1.59 77 0.546 0.681 0.877- 42 1.60 78 0.132 0.667 0.572- 11 1.64 79 0.434 0.787 0.663- 73 0.96 80 0.572 0.710 0.500- 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) 0.848937930 0.307550720 0.062918020 0.849499550 0.385242790 0.444451390 0.098821900 0.307331530 0.192488380 0.098985370 0.383402800 0.317686950 0.858314530 0.541914130 0.437050640 0.102789250 0.537479630 0.306240610 0.847421110 0.458880530 0.066397910 0.845278210 0.229661350 0.442004920 0.099294000 0.458465530 0.192032650 0.095118990 0.228909080 0.314015450 0.331336230 0.657865330 0.521895910 0.849333060 0.307971150 0.564946370 0.849281960 0.384227790 0.939057030 0.099076780 0.308856700 0.694078280 0.100077330 0.387219370 0.812708190 0.850398260 0.537175600 0.949086340 0.100375350 0.540815370 0.824987410 0.850890670 0.464136370 0.561437950 0.845316340 0.228889550 0.942470770 0.100114860 0.465195730 0.690611330 0.095425600 0.229965830 0.815055450 0.348942680 0.307555140 0.063032850 0.349610160 0.384733510 0.443632450 0.598991700 0.307708310 0.192430950 0.599962950 0.383815730 0.317884670 0.351857170 0.539194960 0.432970550 0.606732070 0.540170660 0.310919860 0.352540970 0.458705330 0.068026640 0.345110370 0.229362520 0.441835810 0.601106080 0.460219200 0.197402970 0.595238350 0.229213620 0.314105700 0.348616090 0.307650750 0.564873790 0.350408350 0.384303200 0.939564960 0.598926900 0.308276260 0.693245190 0.599752230 0.386326530 0.812190450 0.351443860 0.536925690 0.950958530 0.599341170 0.540237620 0.823367970 0.350754630 0.463124700 0.562425150 0.345366590 0.228897840 0.942624030 0.600923810 0.464655450 0.690975690 0.595277910 0.229636060 0.814948900 0.603861620 0.659806340 0.743936150 0.347162610 0.592670040 0.522406210 0.112439570 0.589686890 0.210481880 0.334267590 0.177947590 0.540745260 0.084004760 0.177186120 0.215969250 0.363061580 0.589220630 0.046418240 0.121396880 0.600777640 0.771435080 0.334182280 0.177336940 0.041083250 0.084381780 0.179251870 0.714230240 0.860383500 0.593145670 0.532485970 0.615234950 0.590734890 0.210432900 0.834079520 0.178331220 0.541135040 0.584386940 0.177548000 0.215884900 0.862543760 0.589829620 0.043737350 0.592475170 0.595597700 0.742421380 0.834276760 0.177344270 0.040968440 0.584172810 0.178778400 0.714528840 0.012622170 0.593805840 0.150057170 0.933309590 0.175078990 0.601332820 0.183034340 0.173684200 0.155837320 0.262644790 0.593729100 0.106324030 0.066371420 0.627062490 0.712679780 0.933257060 0.173836760 0.101159470 0.183870140 0.175599160 0.654366600 0.948475220 0.621203730 0.528080580 0.514138670 0.594493750 0.150503760 0.433332840 0.174624860 0.601017140 0.683368230 0.173998100 0.155715410 0.763045400 0.593797970 0.104878370 0.433248790 0.173886080 0.101205720 0.683540750 0.175363360 0.654476740 0.440747970 0.749081380 0.649471780 0.461901340 0.686083810 0.633877120 0.799955230 0.678480870 0.720077600 0.316694580 0.678799040 0.384080590 0.545966600 0.680985280 0.876853230 0.131500520 0.666779800 0.572088510 0.433960460 0.786603480 0.662577570 0.571753170 0.710392460 0.500250590 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) 0.84893793 0.30755072 0.06291802 0.84949955 0.38524279 0.44445139 0.09882190 0.30733153 0.19248838 0.09898537 0.38340280 0.31768695 0.85831453 0.54191413 0.43705064 0.10278925 0.53747963 0.30624061 0.84742111 0.45888053 0.06639791 0.84527821 0.22966135 0.44200492 0.09929400 0.45846553 0.19203265 0.09511899 0.22890908 0.31401545 0.33133623 0.65786533 0.52189591 0.84933306 0.30797115 0.56494637 0.84928196 0.38422779 0.93905703 0.09907678 0.30885670 0.69407828 0.10007733 0.38721937 0.81270819 0.85039826 0.53717560 0.94908634 0.10037535 0.54081537 0.82498741 0.85089067 0.46413637 0.56143795 0.84531634 0.22888955 0.94247077 0.10011486 0.46519573 0.69061133 0.09542560 0.22996583 0.81505545 0.34894268 0.30755514 0.06303285 0.34961016 0.38473351 0.44363245 0.59899170 0.30770831 0.19243095 0.59996295 0.38381573 0.31788467 0.35185717 0.53919496 0.43297055 0.60673207 0.54017066 0.31091986 0.35254097 0.45870533 0.06802664 0.34511037 0.22936252 0.44183581 0.60110608 0.46021920 0.19740297 0.59523835 0.22921362 0.31410570 0.34861609 0.30765075 0.56487379 0.35040835 0.38430320 0.93956496 0.59892690 0.30827626 0.69324519 0.59975223 0.38632653 0.81219045 0.35144386 0.53692569 0.95095853 0.59934117 0.54023762 0.82336797 0.35075463 0.46312470 0.56242515 0.34536659 0.22889784 0.94262403 0.60092381 0.46465545 0.69097569 0.59527791 0.22963606 0.81494890 0.60386162 0.65980634 0.74393615 0.34716261 0.59267004 0.52240621 0.11243957 0.58968689 0.21048188 0.33426759 0.17794759 0.54074526 0.08400476 0.17718612 0.21596925 0.36306158 0.58922063 0.04641824 0.12139688 0.60077764 0.77143508 0.33418228 0.17733694 0.04108325 0.08438178 0.17925187 0.71423024 0.86038350 0.59314567 0.53248597 0.61523495 0.59073489 0.21043290 0.83407952 0.17833122 0.54113504 0.58438694 0.17754800 0.21588490 0.86254376 0.58982962 0.04373735 0.59247517 0.59559770 0.74242138 0.83427676 0.17734427 0.04096844 0.58417281 0.17877840 0.71452884 0.01262217 0.59380584 0.15005717 0.93330959 0.17507899 0.60133282 0.18303434 0.17368420 0.15583732 0.26264479 0.59372910 0.10632403 0.06637142 0.62706249 0.71267978 0.93325706 0.17383676 0.10115947 0.18387014 0.17559916 0.65436660 0.94847522 0.62120373 0.52808058 0.51413867 0.59449375 0.15050376 0.43333284 0.17462486 0.60101714 0.68336823 0.17399810 0.15571541 0.76304540 0.59379797 0.10487837 0.43324879 0.17388608 0.10120572 0.68354075 0.17536336 0.65447674 0.44074797 0.74908138 0.64947178 0.46190134 0.68608381 0.63387712 0.79995523 0.67848087 0.72007760 0.31669458 0.67879904 0.38408059 0.54596660 0.68098528 0.87685323 0.13150052 0.66677980 0.57208851 0.43396046 0.78660348 0.66257757 0.57175317 0.71039246 0.50025059 position of ions in cartesian coordinates (Angst): 6.50549625 7.78909104 0.68185894 6.50980000 9.75673595 4.81663527 0.75728210 7.78353980 2.08604662 0.75853479 9.71013599 3.44285608 6.57735007 13.72462564 4.73643142 0.78768430 13.61231661 3.31880911 6.49387271 11.62170008 0.71957141 6.47745145 5.81644928 4.79012224 0.76089985 11.61118971 2.08110776 0.72890633 5.79739714 3.40306708 2.53906266 16.66122892 5.65592167 6.50852417 7.79973894 6.12247070 6.50813259 9.73102986 10.17680519 0.75923527 7.82216656 7.52190678 0.76690259 9.80679521 8.80752996 6.51668691 13.60461668 10.28549543 0.76918634 13.69679822 8.94060306 6.52046029 11.75481053 6.08444904 6.47774365 5.79690252 10.21380078 0.76719018 11.78164010 7.48433454 0.73125592 5.82416060 8.83296783 2.67398265 7.78920299 0.68310338 2.67909762 9.74383782 4.80776021 4.59013330 7.79308220 2.08542424 4.59757608 9.72059394 3.44499882 2.69631668 13.65575940 4.69221442 4.64944853 13.68047017 3.36951936 2.70155671 11.61726293 0.73722238 2.64461528 5.80888105 4.78828955 4.60633600 11.65560350 2.13930731 4.56137100 5.80510998 3.40404514 2.67147996 7.79162442 6.12168413 2.68521423 9.73293970 10.18230976 4.58963673 7.80746622 7.51287837 4.59596131 9.78418296 8.80191908 2.69314944 13.59828741 10.30578484 4.59281132 13.68216601 8.92305277 2.68786781 11.72918878 6.09514758 2.64657872 5.79711248 10.21546170 4.60493925 11.76795686 7.48828321 4.56167415 5.81580878 8.83181312 4.62745198 16.71038733 8.06222948 2.66034180 15.01007997 5.66145192 0.86163567 14.93452811 2.28104686 2.56152597 4.50673625 5.86019698 0.64373688 4.48745111 2.34051491 2.78217719 14.92271952 0.50304654 0.93027643 15.21541467 8.36024254 2.56087223 4.49127081 0.44522986 0.64662602 4.53976871 7.74029881 6.59320480 15.02212587 5.77068890 4.71460695 14.96106997 2.28051605 6.39163477 4.51645214 5.86442112 4.47821556 4.49661616 2.33960079 6.60975909 14.93814292 0.47399303 4.54019648 15.08422647 8.04581352 6.39314624 4.49145645 0.44398564 4.47657466 4.52777751 7.74353482 0.09672495 15.03884547 1.62620857 7.15204472 4.43408552 6.51680012 1.40261045 4.39876079 1.68884955 2.01267329 15.03690193 1.15226116 0.50861083 15.88111003 7.72349607 7.15164218 4.40262455 1.09629148 1.40901527 4.44725945 7.09154098 7.26826046 15.73272991 5.72294655 3.93989604 15.05626761 1.63104838 3.32067289 4.42258413 6.51337901 5.23671908 4.40671068 1.68752838 5.84729320 15.03864615 1.13659416 3.32002880 4.40387364 1.09679270 5.23804112 4.44128753 7.09273460 3.37749577 18.97138485 7.03849454 3.53959616 17.37589579 6.86949116 6.13013692 17.18334221 7.80366817 2.42686224 17.19140025 4.16238121 4.18379665 17.24676940 9.50268644 1.00770163 16.88699857 6.19987193 3.32548240 19.92167706 7.18052540 4.38140172 17.99154152 5.42134571 -------------------------------------------------------------------------------------------------------- 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 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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 2348 Maximum index for augmentation-charges 4211 (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) : 0.2092763E+04 (-0.1160845E+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 = 23365.47296497 -Hartree energ DENC = -37547.16819761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96753155 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01748757 eigenvalues EBANDS = -535.61443322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.76270616 eV energy without entropy = 2092.74521859 energy(sigma->0) = 2092.75687697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2231920E+04 (-0.2143013E+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 = 23365.47296497 -Hartree energ DENC = -37547.16819761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96753155 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00455127 eigenvalues EBANDS = -2767.52190225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.15769919 eV energy without entropy = -139.16225045 energy(sigma->0) = -139.15921627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3234529E+03 (-0.3189330E+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 = 23365.47296497 -Hartree energ DENC = -37547.16819761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96753155 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02625504 eigenvalues EBANDS = -3090.94395199 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.61055523 eV energy without entropy = -462.58430019 energy(sigma->0) = -462.60180355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1292919E+02 (-0.1288694E+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 = 23365.47296497 -Hartree energ DENC = -37547.16819761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96753155 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03151882 eigenvalues EBANDS = -3103.86787774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.53974476 eV energy without entropy = -475.50822594 energy(sigma->0) = -475.52923849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4318656E+00 (-0.4315812E+00) number of electron 325.9999916 magnetization augmentation part 12.2396573 magnetization Broyden mixing: rms(total) = 0.42864E+01 rms(broyden)= 0.42831E+01 rms(prec ) = 0.44848E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -37547.16819761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.96753155 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03158118 eigenvalues EBANDS = -3104.29968098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.97161036 eV energy without entropy = -475.94002918 energy(sigma->0) = -475.96108330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2654016E+02 (-0.1649246E+02) number of electron 325.9999878 magnetization augmentation part 8.8496876 magnetization Broyden mixing: rms(total) = 0.31273E+01 rms(broyden)= 0.31243E+01 rms(prec ) = 0.33165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7404 0.7404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -37953.57992208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.51876598 PAW double counting = 19876.01847777 -19207.21377488 entropy T*S EENTRO = 0.03414178 eigenvalues EBANDS = -2691.56397942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.43145167 eV energy without entropy = -449.46559345 energy(sigma->0) = -449.44283227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1089108E+01 (-0.1134000E+02) number of electron 325.9999961 magnetization augmentation part 9.3798036 magnetization Broyden mixing: rms(total) = 0.17677E+01 rms(broyden)= 0.17648E+01 rms(prec ) = 0.18961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8722 1.2184 0.5259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -37974.59446691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.73840244 PAW double counting = 25131.50199591 -24461.81101343 entropy T*S EENTRO = -0.01450859 eigenvalues EBANDS = -2671.51759182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.34234323 eV energy without entropy = -448.32783464 energy(sigma->0) = -448.33750703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.2527070E+01 (-0.1284007E+01) number of electron 325.9999941 magnetization augmentation part 9.0665121 magnetization Broyden mixing: rms(total) = 0.10082E+01 rms(broyden)= 0.10041E+01 rms(prec ) = 0.10461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 1.4124 1.0268 0.4635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38018.86223951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.86380230 PAW double counting = 30095.93876343 -29426.61572857 entropy T*S EENTRO = 0.00369105 eigenvalues EBANDS = -2628.49840067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.81527278 eV energy without entropy = -445.81896384 energy(sigma->0) = -445.81650313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6163951E+00 (-0.6109848E+00) number of electron 325.9999922 magnetization augmentation part 8.9816194 magnetization Broyden mixing: rms(total) = 0.72635E+00 rms(broyden)= 0.72491E+00 rms(prec ) = 0.76120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9612 1.5769 0.5211 0.8735 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38037.16567444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.14439310 PAW double counting = 32984.82501817 -32315.70083087 entropy T*S EENTRO = 0.01350008 eigenvalues EBANDS = -2611.67012287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.19887765 eV energy without entropy = -445.21237773 energy(sigma->0) = -445.20337768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.4034117E+00 (-0.2300731E+00) number of electron 325.9999937 magnetization augmentation part 9.2365125 magnetization Broyden mixing: rms(total) = 0.25316E+00 rms(broyden)= 0.25028E+00 rms(prec ) = 0.26665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 2.0887 1.0577 1.0577 0.5349 0.5349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38046.74309840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.08148592 PAW double counting = 33812.26547509 -33142.73196021 entropy T*S EENTRO = -0.02170063 eigenvalues EBANDS = -2603.00050692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79546597 eV energy without entropy = -444.77376534 energy(sigma->0) = -444.78823243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.7691500E-02 (-0.4865533E-01) number of electron 325.9999941 magnetization augmentation part 9.2515547 magnetization Broyden mixing: rms(total) = 0.19279E+00 rms(broyden)= 0.19210E+00 rms(prec ) = 0.20999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 2.3944 1.2307 1.0494 1.0494 0.5327 0.5868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38062.47786451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74155171 PAW double counting = 34729.32268741 -34059.81545836 entropy T*S EENTRO = -0.03402199 eigenvalues EBANDS = -2588.89489091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80315747 eV energy without entropy = -444.76913548 energy(sigma->0) = -444.79181681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.2804528E-01 (-0.6101634E-01) number of electron 325.9999932 magnetization augmentation part 9.0849649 magnetization Broyden mixing: rms(total) = 0.23796E+00 rms(broyden)= 0.23609E+00 rms(prec ) = 0.26179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 2.3854 1.8773 0.8754 0.8754 0.4965 0.6687 0.6687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38069.24420517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51914537 PAW double counting = 35062.10453678 -34392.65824734 entropy T*S EENTRO = -0.00634740 eigenvalues EBANDS = -2582.90092416 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83120275 eV energy without entropy = -444.82485535 energy(sigma->0) = -444.82908695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.5019535E-01 (-0.2355717E-01) number of electron 325.9999937 magnetization augmentation part 9.1637051 magnetization Broyden mixing: rms(total) = 0.54543E-01 rms(broyden)= 0.52675E-01 rms(prec ) = 0.56127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1073 2.2871 2.2871 0.9866 0.9866 0.5049 0.6017 0.6023 0.6023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38069.71469934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44883561 PAW double counting = 34891.28704670 -34221.74588008 entropy T*S EENTRO = -0.02034826 eigenvalues EBANDS = -2582.39080121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78100740 eV energy without entropy = -444.76065914 energy(sigma->0) = -444.77422465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1651463E-01 (-0.6886637E-02) number of electron 325.9999934 magnetization augmentation part 9.1359245 magnetization Broyden mixing: rms(total) = 0.10466E+00 rms(broyden)= 0.10444E+00 rms(prec ) = 0.11657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 2.4845 2.4845 0.9666 0.9666 0.9657 0.8056 0.6165 0.6165 0.4684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38069.09677129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46472875 PAW double counting = 34764.73388739 -34095.16478907 entropy T*S EENTRO = -0.02365151 eigenvalues EBANDS = -2583.06576548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79752203 eV energy without entropy = -444.77387052 energy(sigma->0) = -444.78963819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.8274571E-02 (-0.5384093E-02) number of electron 325.9999936 magnetization augmentation part 9.1725901 magnetization Broyden mixing: rms(total) = 0.12468E-01 rms(broyden)= 0.10245E-01 rms(prec ) = 0.13296E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 2.5262 2.5262 1.3010 0.9680 0.9680 1.0557 0.4689 0.6275 0.6275 0.6725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38069.34827184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48153274 PAW double counting = 34638.78985500 -33969.17874277 entropy T*S EENTRO = -0.02144914 eigenvalues EBANDS = -2582.86701063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.78924745 eV energy without entropy = -444.76779832 energy(sigma->0) = -444.78209774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.4072984E-02 (-0.3937503E-03) number of electron 325.9999936 magnetization augmentation part 9.1759768 magnetization Broyden mixing: rms(total) = 0.69195E-02 rms(broyden)= 0.68468E-02 rms(prec ) = 0.94380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2152 2.9414 2.4787 1.5752 1.0089 1.0089 0.9867 0.9867 0.6519 0.6519 0.4657 0.6113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38069.19996922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50593852 PAW double counting = 34617.06796996 -33947.45554943 entropy T*S EENTRO = -0.02178952 eigenvalues EBANDS = -2583.04475993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79332044 eV energy without entropy = -444.77153092 energy(sigma->0) = -444.78605726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2101367E-02 (-0.8024241E-04) number of electron 325.9999937 magnetization augmentation part 9.1775126 magnetization Broyden mixing: rms(total) = 0.59683E-02 rms(broyden)= 0.59387E-02 rms(prec ) = 0.79128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2180 2.8041 2.2603 2.0592 1.0884 1.0884 1.0181 1.0181 0.8650 0.6446 0.6446 0.6591 0.4664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38069.22850633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52437131 PAW double counting = 34601.72481633 -33932.11407299 entropy T*S EENTRO = -0.02160018 eigenvalues EBANDS = -2583.03526913 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79542181 eV energy without entropy = -444.77382163 energy(sigma->0) = -444.78822175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1384279E-02 (-0.2993900E-04) number of electron 325.9999937 magnetization augmentation part 9.1777168 magnetization Broyden mixing: rms(total) = 0.58621E-02 rms(broyden)= 0.58574E-02 rms(prec ) = 0.75090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 3.0637 2.2264 2.2264 1.1630 1.1630 1.1337 0.9445 0.9445 0.8155 0.6562 0.6562 0.6239 0.4662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38069.12651541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53253195 PAW double counting = 34614.77330906 -33945.16773437 entropy T*S EENTRO = -0.02152407 eigenvalues EBANDS = -2583.14171241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79680608 eV energy without entropy = -444.77528201 energy(sigma->0) = -444.78963139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1789434E-02 (-0.4451669E-04) number of electron 325.9999936 magnetization augmentation part 9.1748642 magnetization Broyden mixing: rms(total) = 0.38994E-02 rms(broyden)= 0.38425E-02 rms(prec ) = 0.47678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 3.3659 2.4245 2.4245 1.3789 1.0572 1.0572 0.9618 0.9618 0.9934 0.8858 0.6448 0.6448 0.6322 0.4664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38068.85885447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54066229 PAW double counting = 34618.20508410 -33948.60215569 entropy T*S EENTRO = -0.02191843 eigenvalues EBANDS = -2583.41625250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79859552 eV energy without entropy = -444.77667708 energy(sigma->0) = -444.79128937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1097962E-02 (-0.2041947E-04) number of electron 325.9999936 magnetization augmentation part 9.1758170 magnetization Broyden mixing: rms(total) = 0.16912E-02 rms(broyden)= 0.16825E-02 rms(prec ) = 0.23509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 3.8243 2.5047 2.5047 1.7334 1.1641 1.1641 0.9258 0.9258 0.9893 0.9893 0.7799 0.6485 0.6485 0.6379 0.4664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38068.63020100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54034293 PAW double counting = 34617.62397221 -33948.02123781 entropy T*S EENTRO = -0.02176001 eigenvalues EBANDS = -2583.64564898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79969348 eV energy without entropy = -444.77793347 energy(sigma->0) = -444.79244015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8909257E-03 (-0.1465845E-04) number of electron 325.9999936 magnetization augmentation part 9.1753248 magnetization Broyden mixing: rms(total) = 0.19723E-02 rms(broyden)= 0.19627E-02 rms(prec ) = 0.22568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5128 6.1783 2.8570 2.2753 2.2753 1.4624 1.0853 1.0853 0.9626 0.9626 0.9520 0.9520 0.4664 0.6475 0.6475 0.6384 0.7567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38068.28994880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53865174 PAW double counting = 34619.25960377 -33949.65584366 entropy T*S EENTRO = -0.02189296 eigenvalues EBANDS = -2583.98599368 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80058441 eV energy without entropy = -444.77869145 energy(sigma->0) = -444.79328675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.3984205E-03 (-0.1055792E-04) number of electron 325.9999936 magnetization augmentation part 9.1759867 magnetization Broyden mixing: rms(total) = 0.79889E-03 rms(broyden)= 0.79006E-03 rms(prec ) = 0.88952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 6.4808 2.8752 2.2939 1.9540 1.9540 1.1460 1.1460 0.9608 0.9608 0.9383 0.9383 0.4664 0.8337 0.6464 0.6464 0.6355 0.7319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38068.01251137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53534878 PAW double counting = 34617.66474462 -33948.05992865 entropy T*S EENTRO = -0.02181543 eigenvalues EBANDS = -2584.26165995 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80098283 eV energy without entropy = -444.77916739 energy(sigma->0) = -444.79371102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.5543967E-04 (-0.1379008E-05) number of electron 325.9999936 magnetization augmentation part 9.1759947 magnetization Broyden mixing: rms(total) = 0.47535E-03 rms(broyden)= 0.47429E-03 rms(prec ) = 0.54019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 6.6744 2.9207 2.4526 1.8798 1.8798 1.1864 1.1864 0.9796 0.9796 0.9237 0.9237 0.8897 0.8897 0.4664 0.8204 0.6473 0.6473 0.6379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38067.94617686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53493225 PAW double counting = 34617.54990670 -33947.94514607 entropy T*S EENTRO = -0.02183890 eigenvalues EBANDS = -2584.32755456 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80103827 eV energy without entropy = -444.77919937 energy(sigma->0) = -444.79375863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.3154073E-04 (-0.4648825E-06) number of electron 325.9999936 magnetization augmentation part 9.1758601 magnetization Broyden mixing: rms(total) = 0.37140E-03 rms(broyden)= 0.37069E-03 rms(prec ) = 0.43425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5488 7.3327 2.7967 2.4998 2.1121 2.1121 1.1581 1.1581 1.1480 1.1480 0.9602 0.9602 1.0500 0.9111 0.9111 0.4664 0.6473 0.6473 0.6375 0.7702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38067.91395435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53519856 PAW double counting = 34618.42780200 -33948.82323782 entropy T*S EENTRO = -0.02184638 eigenvalues EBANDS = -2584.35987099 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80106981 eV energy without entropy = -444.77922343 energy(sigma->0) = -444.79378768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3538639E-04 (-0.2426291E-06) number of electron 325.9999936 magnetization augmentation part 9.1758674 magnetization Broyden mixing: rms(total) = 0.25695E-03 rms(broyden)= 0.25687E-03 rms(prec ) = 0.30575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5596 7.4421 2.8350 2.7056 2.1902 2.1902 1.2973 1.2973 1.0873 1.0873 1.1629 0.9539 0.9539 0.9764 0.9764 0.4664 0.6474 0.6474 0.6379 0.8367 0.7996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38067.85380260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53465131 PAW double counting = 34617.88841511 -33948.28367572 entropy T*S EENTRO = -0.02184381 eigenvalues EBANDS = -2584.41968867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80110519 eV energy without entropy = -444.77926138 energy(sigma->0) = -444.79382392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2463794E-04 (-0.2409953E-06) number of electron 325.9999936 magnetization augmentation part 9.1759479 magnetization Broyden mixing: rms(total) = 0.21413E-03 rms(broyden)= 0.21353E-03 rms(prec ) = 0.23727E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5599 7.5194 2.8580 2.8580 2.3013 2.3013 1.1006 1.1006 1.2519 1.2519 1.1247 1.1247 1.1332 0.9572 0.9572 0.4664 0.8718 0.8718 0.6473 0.6473 0.6377 0.7764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38067.79619710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53406534 PAW double counting = 34617.83344432 -33948.22865777 entropy T*S EENTRO = -0.02183495 eigenvalues EBANDS = -2584.47678887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80112983 eV energy without entropy = -444.77929488 energy(sigma->0) = -444.79385152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1096912E-04 (-0.1128495E-06) number of electron 325.9999936 magnetization augmentation part 9.1759011 magnetization Broyden mixing: rms(total) = 0.16102E-03 rms(broyden)= 0.16094E-03 rms(prec ) = 0.17934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 7.6827 3.3266 2.7992 2.4158 1.9633 1.9633 1.2155 1.2155 1.0848 1.0848 1.0712 1.0712 0.9512 0.9512 0.9106 0.9106 0.4664 0.6474 0.6474 0.6377 0.8310 0.7715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38067.76904706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53417821 PAW double counting = 34617.98262160 -33948.37793900 entropy T*S EENTRO = -0.02183830 eigenvalues EBANDS = -2584.50395543 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80114080 eV energy without entropy = -444.77930250 energy(sigma->0) = -444.79386137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.6077636E-05 (-0.1261110E-06) number of electron 325.9999936 magnetization augmentation part 9.1759011 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23365.47296497 -Hartree energ DENC = -38067.74461151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53390872 PAW double counting = 34617.96516800 -33948.36044816 entropy T*S EENTRO = -0.02183927 eigenvalues EBANDS = -2584.52816384 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80114688 eV energy without entropy = -444.77930761 energy(sigma->0) = -444.79386712 -------------------------------------------------------------------------------------------------------- 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 -89.5699 2 -89.6077 3 -89.5704 4 -89.5902 5 -89.7946 6 -89.7512 7 -89.4438 8 -89.9198 9 -89.4608 10 -89.9128 11 -91.2248 12 -89.5449 13 -89.5924 14 -89.5593 15 -89.6531 16 -89.6786 17 -89.7212 18 -89.5676 19 -89.9050 20 -89.5777 21 -89.9152 22 -89.5681 23 -89.6250 24 -89.5718 25 -89.5737 26 -89.9057 27 -89.7805 28 -89.4263 29 -89.9224 30 -89.4556 31 -89.9156 32 -89.5489 33 -89.5959 34 -89.5528 35 -89.6389 36 -89.6629 37 -89.9171 38 -89.6054 39 -89.9047 40 -89.6235 41 -89.9171 42 -91.0552 43 -76.6795 44 -76.6047 45 -76.7118 46 -76.7138 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EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 29433.85172-35022.12177 28953.67738 164.74426 -56.45160 1.01038 Hartree 33878.49014-28719.71983 32908.90368 84.32768 -27.15879 17.21692 E(xc) -1328.11725 -1329.12600 -1327.05366 0.30210 -0.10085 -0.10437 Local -67579.54102 59477.90923-66082.46032 -244.36019 72.20208 -28.69232 n-local 896.99467 905.34107 910.35466 0.92771 -2.30586 1.21274 augment -22.89650 -20.25461 -24.88649 -0.65396 1.22084 1.91609 Kinetic 4574.14200 4543.07335 4494.71858 -5.61556 13.50147 6.08842 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5195797 -20.3419057 -22.1895228 -0.3279578 0.9072855 -1.3521385 in kB -1.9193080 -15.4955930 -16.9030286 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-0.010451 0.78768 13.61232 3.31881 0.016397 -0.034314 0.045094 6.49387 11.62170 0.71957 0.007593 -0.007632 -0.024433 6.47745 5.81645 4.79012 0.002712 -0.001505 0.013207 0.76090 11.61119 2.08111 -0.004210 0.011641 -0.004744 0.72891 5.79740 3.40307 0.001080 -0.000384 -0.015234 2.53906 16.66123 5.65592 -0.148258 -0.646401 0.284204 6.50852 7.79974 6.12247 0.003522 -0.005902 -0.010174 6.50813 9.73103 10.17681 0.005323 0.008268 0.014142 0.75924 7.82217 7.52191 0.000422 -0.013458 0.011540 0.76690 9.80680 8.80753 -0.008709 -0.028438 0.011063 6.51669 13.60462 10.28550 -0.012695 -0.030089 -0.000761 0.76919 13.69680 8.94060 -0.002410 0.096032 -0.067438 6.52046 11.75481 6.08445 -0.002784 -0.001995 -0.019284 6.47774 5.79690 10.21380 0.003159 0.001559 0.012859 0.76719 11.78164 7.48433 -0.012211 0.092321 0.096569 0.73126 5.82416 8.83297 0.001998 -0.002416 -0.016737 2.67398 7.78920 0.68310 0.003766 -0.003028 -0.012139 2.67910 9.74384 4.80776 0.000929 0.025679 0.009280 4.59013 7.79308 2.08542 0.003038 0.001398 0.019058 4.59758 9.72059 3.44500 0.006599 -0.028241 0.013215 2.69632 13.65576 4.69221 0.098687 0.068895 -0.024154 4.64945 13.68047 3.36952 -0.014170 -0.074271 -0.000280 2.70156 11.61726 0.73722 -0.002288 0.029561 -0.031272 2.64462 5.80888 4.78829 0.001692 0.006315 0.018409 4.60634 11.65560 2.13931 0.016854 -0.051855 -0.062127 4.56137 5.80511 3.40405 0.001811 0.006551 -0.019177 2.67148 7.79162 6.12168 0.003298 0.000370 -0.019950 2.68521 9.73294 10.18231 -0.007531 0.009234 0.020810 4.58964 7.80747 7.51288 0.000765 0.001220 0.019151 4.59596 9.78418 8.80192 -0.000110 0.009260 -0.014325 2.69315 13.59829 10.30578 -0.089820 -0.065459 0.020750 4.59281 13.68217 8.92305 -0.049527 -0.253903 0.116419 2.68787 11.72919 6.09515 -0.012546 0.074427 -0.014772 2.64658 5.79711 10.21546 0.000798 0.000685 0.013746 4.60494 11.76796 7.48828 0.010135 0.009584 0.072226 4.56167 5.81581 8.83181 0.001891 -0.002619 -0.017599 4.62745 16.71039 8.06223 -0.088019 -0.058522 -0.160159 2.66034 15.01008 5.66145 0.161238 0.751476 -0.190087 0.86164 14.93453 2.28105 -0.040432 0.063532 -0.029171 2.56153 4.50674 5.86020 0.003647 0.002932 -0.006818 0.64374 4.48745 2.34051 0.000838 -0.001752 0.006400 2.78218 14.92272 0.50305 0.005547 0.020923 0.049591 0.93028 15.21541 8.36024 -0.225569 1.252918 -0.966589 2.56087 4.49127 0.44523 0.000655 -0.004714 -0.006898 0.64663 4.53977 7.74030 0.001118 -0.005365 0.004059 6.59320 15.02213 5.77069 0.018871 0.074493 0.014257 4.71461 14.96107 2.28052 -0.068160 0.061818 0.021693 6.39163 4.51645 5.86442 0.002581 -0.001558 -0.007633 4.47822 4.49662 2.33960 0.001725 0.000526 0.006969 6.60976 14.93814 0.47399 -0.090635 0.030805 0.089694 4.54020 15.08423 8.04581 0.100548 0.393576 0.005072 6.39315 4.49146 0.44399 0.000872 -0.002442 -0.007740 4.47657 4.52778 7.74353 0.002314 -0.006346 0.006493 0.09672 15.03885 1.62621 0.017402 -0.033104 0.012275 7.15204 4.43409 6.51680 0.001340 0.008036 -0.001303 1.40261 4.39876 1.68885 0.001032 0.006799 -0.000224 2.01267 15.03690 1.15226 0.054822 -0.026460 -0.069491 0.50861 15.88111 7.72350 0.438189 -1.392949 1.094206 7.15164 4.40262 1.09629 0.001063 0.004831 -0.001548 1.40902 4.44726 7.09154 -0.000421 0.005889 0.000438 7.26826 15.73273 5.72295 -0.165024 -0.092516 -0.159016 3.93990 15.05627 1.63105 0.027460 -0.051462 0.065214 3.32067 4.42258 6.51338 0.003166 0.009358 -0.002695 5.23672 4.40671 1.68753 0.000908 0.008173 0.000723 5.84729 15.03865 1.13659 0.068761 -0.000280 -0.072026 3.32003 4.40387 1.09679 -0.000704 0.006647 0.000046 5.23804 4.44129 7.09273 0.001388 0.003897 -0.000088 3.37750 18.97138 7.03849 -0.113011 0.045802 0.116010 3.53960 17.37590 6.86949 0.123746 -0.174161 -0.458954 6.13014 17.18334 7.80367 -0.220289 -0.012269 0.042546 2.42686 17.19140 4.16238 -0.135093 -0.127416 -0.008171 4.18380 17.24677 9.50269 0.098746 -0.073727 -0.345915 1.00770 16.88700 6.19987 0.024619 0.168762 -0.080209 3.32548 19.92168 7.18053 -0.079933 0.541994 0.137054 4.38140 17.99154 5.42135 0.311141 -0.503657 0.485303 ----------------------------------------------------------------------------------- total drift: 0.056650 0.022281 0.075943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.8011468783 eV energy without entropy= -444.7793076129 energy(sigma->0) = -444.79386712 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.923 0.162 1.789 6 0.708 0.932 0.153 1.793 7 0.725 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.618 0.914 0.456 1.987 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.723 0.920 0.060 1.703 16 0.711 0.930 0.151 1.792 17 0.703 0.917 0.177 1.797 18 0.725 0.923 0.056 1.704 19 0.706 0.918 0.148 1.772 20 0.725 0.918 0.055 1.698 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.928 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.719 26 0.706 0.915 0.159 1.780 27 0.709 0.922 0.151 1.782 28 0.725 0.940 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.726 0.937 0.059 1.722 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.706 36 0.710 0.928 0.151 1.789 37 0.705 0.917 0.163 1.784 38 0.724 0.924 0.057 1.704 39 0.706 0.918 0.148 1.772 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.148 1.770 42 0.622 0.940 0.476 2.038 43 1.239 2.955 0.005 4.199 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.233 2.951 0.007 4.191 49 1.247 2.931 0.009 4.187 50 1.246 2.933 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.246 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.932 0.009 4.189 56 1.238 2.969 0.005 4.212 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.134 0.005 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.153 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.138 0.007 0.001 0.146 74 1.016 2.027 0.009 3.052 75 1.474 3.749 0.006 5.228 76 1.476 3.747 0.006 5.230 77 1.476 3.742 0.006 5.223 78 1.471 3.756 0.005 5.231 79 1.471 3.753 0.007 5.230 80 1.499 3.597 0.003 5.099 -------------------------------------------------- tot 61.80 110.30 4.97 177.07 total amount of memory used by VASP MPI-rank0 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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): 781.516 User time (sec): 779.684 System time (sec): 1.832 Elapsed time (sec): 781.521 Maximum memory used (kb): 1574716. Average memory used (kb): N/A Minor page faults: 176625 Major page faults: 0 Voluntary context switches: 8367