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 23:24:12 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.33 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.331 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.435- 43 1.65 6 2.36 27 2.37 38 2.38 27 0.606 0.538 0.309- 52 1.68 5 2.37 30 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.351 0.537 0.953- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68 43 0.354 0.593 0.523- 11 1.64 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.125 0.599 0.754- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.593 0.528- 66 0.99 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.593 0.594 0.743- 42 1.63 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.026 0.622 0.736- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.938 0.622 0.518- 51 0.99 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.01 73 0.438 0.725 0.650- 74 1.07 74 0.448 0.683 0.645- 73 1.07 11 1.68 42 1.68 75 0.797 0.675 0.718- 42 1.61 76 0.367 0.680 0.393- 11 1.60 77 0.560 0.679 0.880- 42 1.60 78 0.124 0.668 0.546- 11 1.62 79 0.457 0.786 0.637- 80 0.582 0.765 0.513- 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) 0.848482330 0.307283660 0.063062680 0.848799090 0.385278520 0.444903490 0.098466610 0.307131660 0.193211020 0.098541400 0.383374690 0.318169990 0.856108240 0.540932490 0.436960830 0.103446190 0.537472210 0.307477460 0.850692270 0.458955370 0.064561890 0.845274300 0.229359190 0.442144750 0.099494200 0.458431900 0.193056720 0.095174200 0.228621080 0.314046430 0.331437230 0.657407330 0.528622480 0.849012430 0.307748020 0.564650310 0.849538190 0.383952440 0.939049310 0.099115010 0.308396730 0.693857300 0.099405830 0.386582600 0.812261450 0.851208300 0.537855590 0.949256740 0.102398730 0.541635620 0.824948790 0.849984460 0.463931400 0.562958400 0.845221870 0.228544520 0.942553970 0.099061750 0.465301470 0.693461140 0.095352950 0.229511580 0.814748130 0.348328750 0.307067280 0.063037440 0.348872750 0.385401950 0.444421820 0.598311810 0.307276660 0.193268040 0.599160940 0.383707300 0.317908360 0.353874070 0.540083540 0.434639610 0.606361190 0.538340750 0.308867060 0.350719870 0.457931670 0.067379310 0.345211610 0.229352090 0.442009760 0.602146520 0.459029170 0.193360170 0.595212940 0.228680760 0.314076600 0.348671590 0.307832430 0.564196400 0.349147800 0.383677820 0.939341380 0.598623930 0.307912090 0.693425070 0.599254720 0.385766730 0.812527020 0.351289620 0.536513420 0.952534360 0.598943640 0.539548310 0.824369540 0.348885310 0.463786640 0.563370540 0.345180030 0.228462910 0.942660300 0.599423650 0.464056570 0.692701120 0.595111020 0.229274870 0.814733010 0.596945400 0.658921120 0.743223260 0.353793890 0.593139170 0.522558220 0.110724020 0.589772270 0.211901190 0.334273210 0.178053590 0.541116830 0.083996730 0.176912780 0.216074660 0.363085720 0.588801570 0.047785030 0.125170050 0.598685650 0.754117730 0.334130220 0.176900100 0.041020390 0.084332400 0.178601690 0.714568140 0.853918510 0.593269890 0.527673770 0.614404430 0.590187590 0.212186950 0.834121980 0.178085310 0.541318610 0.584278780 0.176996050 0.216011480 0.861788690 0.590121960 0.044899950 0.593484140 0.594397060 0.743493210 0.834153000 0.176963520 0.040911590 0.584265000 0.178291480 0.714760590 0.011061740 0.593403200 0.151338940 0.933314690 0.174771240 0.601503560 0.182877430 0.173350290 0.155859820 0.262289800 0.593912490 0.106496590 0.025916830 0.622171470 0.736475350 0.933042010 0.173439390 0.101154240 0.183630300 0.175039060 0.654531170 0.937735850 0.622451020 0.517771890 0.513146800 0.594100800 0.152974640 0.433451430 0.174546590 0.601228000 0.683145170 0.173512530 0.155732780 0.761496870 0.594313720 0.104743600 0.433029080 0.173439610 0.101269600 0.683520940 0.174903920 0.654620380 0.437663190 0.725411920 0.650493340 0.447780970 0.683490500 0.644770430 0.797477710 0.674804390 0.717730370 0.366820220 0.679724340 0.392994270 0.560310630 0.679213200 0.880494330 0.123790140 0.667730160 0.545875290 0.456792540 0.786318610 0.636970450 0.581934660 0.764874020 0.512810560 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) 0.84848233 0.30728366 0.06306268 0.84879909 0.38527852 0.44490349 0.09846661 0.30713166 0.19321102 0.09854140 0.38337469 0.31816999 0.85610824 0.54093249 0.43696083 0.10344619 0.53747221 0.30747746 0.85069227 0.45895537 0.06456189 0.84527430 0.22935919 0.44214475 0.09949420 0.45843190 0.19305672 0.09517420 0.22862108 0.31404643 0.33143723 0.65740733 0.52862248 0.84901243 0.30774802 0.56465031 0.84953819 0.38395244 0.93904931 0.09911501 0.30839673 0.69385730 0.09940583 0.38658260 0.81226145 0.85120830 0.53785559 0.94925674 0.10239873 0.54163562 0.82494879 0.84998446 0.46393140 0.56295840 0.84522187 0.22854452 0.94255397 0.09906175 0.46530147 0.69346114 0.09535295 0.22951158 0.81474813 0.34832875 0.30706728 0.06303744 0.34887275 0.38540195 0.44442182 0.59831181 0.30727666 0.19326804 0.59916094 0.38370730 0.31790836 0.35387407 0.54008354 0.43463961 0.60636119 0.53834075 0.30886706 0.35071987 0.45793167 0.06737931 0.34521161 0.22935209 0.44200976 0.60214652 0.45902917 0.19336017 0.59521294 0.22868076 0.31407660 0.34867159 0.30783243 0.56419640 0.34914780 0.38367782 0.93934138 0.59862393 0.30791209 0.69342507 0.59925472 0.38576673 0.81252702 0.35128962 0.53651342 0.95253436 0.59894364 0.53954831 0.82436954 0.34888531 0.46378664 0.56337054 0.34518003 0.22846291 0.94266030 0.59942365 0.46405657 0.69270112 0.59511102 0.22927487 0.81473301 0.59694540 0.65892112 0.74322326 0.35379389 0.59313917 0.52255822 0.11072402 0.58977227 0.21190119 0.33427321 0.17805359 0.54111683 0.08399673 0.17691278 0.21607466 0.36308572 0.58880157 0.04778503 0.12517005 0.59868565 0.75411773 0.33413022 0.17690010 0.04102039 0.08433240 0.17860169 0.71456814 0.85391851 0.59326989 0.52767377 0.61440443 0.59018759 0.21218695 0.83412198 0.17808531 0.54131861 0.58427878 0.17699605 0.21601148 0.86178869 0.59012196 0.04489995 0.59348414 0.59439706 0.74349321 0.83415300 0.17696352 0.04091159 0.58426500 0.17829148 0.71476059 0.01106174 0.59340320 0.15133894 0.93331469 0.17477124 0.60150356 0.18287743 0.17335029 0.15585982 0.26228980 0.59391249 0.10649659 0.02591683 0.62217147 0.73647535 0.93304201 0.17343939 0.10115424 0.18363030 0.17503906 0.65453117 0.93773585 0.62245102 0.51777189 0.51314680 0.59410080 0.15297464 0.43345143 0.17454659 0.60122800 0.68314517 0.17351253 0.15573278 0.76149687 0.59431372 0.10474360 0.43302908 0.17343961 0.10126960 0.68352094 0.17490392 0.65462038 0.43766319 0.72541192 0.65049334 0.44778097 0.68349050 0.64477043 0.79747771 0.67480439 0.71773037 0.36682022 0.67972434 0.39299427 0.56031063 0.67921320 0.88049433 0.12379014 0.66773016 0.54587529 0.45679254 0.78631861 0.63697045 0.58193466 0.76487402 0.51281056 position of ions in cartesian coordinates (Angst): 6.50200494 7.78232743 0.68342666 6.50443231 9.75764085 4.82153480 0.75455948 7.77847785 2.09387806 0.75513260 9.70942407 3.44809091 6.56044305 13.69976443 4.73545812 0.79271850 13.61212868 3.33221318 6.51893993 11.62359549 0.69967399 6.47742149 5.80879672 4.79163761 0.76243400 11.61033799 2.09220587 0.72932941 5.79010320 3.40340281 2.53983664 16.64962952 5.72881926 6.50606715 7.79408790 6.11926222 6.51009610 9.72405629 10.17672153 0.75952823 7.81051726 7.51951196 0.76175682 9.79066824 8.80268852 6.52289432 13.62183824 10.28734210 0.78469171 13.71757204 8.94018452 6.51351592 11.74961942 6.10092655 6.47701971 5.78816422 10.21470244 0.75912010 11.78431809 7.51521867 0.73069919 5.81265618 8.82963732 2.66927804 7.77684735 0.68315313 2.67344677 9.76076687 4.81631481 4.58492323 7.78215015 2.09449600 4.59143020 9.71784782 3.44525555 2.71177239 13.67826375 4.71030246 4.64660644 13.63412550 3.34727263 2.68760144 11.59766906 0.73020710 2.64539109 5.80861690 4.79017469 4.61430900 11.62546457 2.09549444 4.56117628 5.79161466 3.40372977 2.67190526 7.79622569 6.11434308 2.67555451 9.71710120 10.17988676 4.58731504 7.79824317 7.51482777 4.59214884 9.77000536 8.80556657 2.69196749 13.58784618 10.32286252 4.58976501 13.66470841 8.93390704 2.67354302 11.74595320 6.10539302 2.64514909 5.78609735 10.21585476 4.59344337 11.75278950 7.50698214 4.56039526 5.80666121 8.82947346 4.57445229 16.68796807 8.05450371 2.71115796 15.02196125 5.66309930 0.84848924 14.93669046 2.29642829 2.56156904 4.50942083 5.86422378 0.64367534 4.48052845 2.34165727 2.78236218 14.91210632 0.51785879 0.95919061 15.16243251 8.17256991 2.56047329 4.48020731 0.44454863 0.64624761 4.52330212 7.74396072 6.54366293 15.02527189 5.71853784 4.70824259 14.94720894 2.29952515 6.39196014 4.51022418 5.86641052 4.47738672 4.48263736 2.34097257 6.60397291 14.94554678 0.48659243 4.54792831 15.05381882 8.05742923 6.39219785 4.48181350 0.44336954 4.47728112 4.51544568 7.74604635 0.08476722 15.02864812 1.64009944 7.15208380 4.42629138 6.51865047 1.40140803 4.39030411 1.68909339 2.00995297 15.04154650 1.15413123 0.19860326 15.75723908 7.98137485 7.14999423 4.39256068 1.09623480 1.40717735 4.43307424 7.09332447 7.18596359 15.76431902 5.61122859 3.93229524 15.04631568 1.65782595 3.32158165 4.42060185 6.51566416 5.23500975 4.39441304 1.68771663 5.83542666 15.05170814 1.13513363 3.31834514 4.39256625 1.09748499 5.23788932 4.42965166 7.09429126 3.35385679 18.37192737 7.04956545 3.43139035 17.31021710 6.98754479 6.11115144 17.09023094 7.77823063 2.81098003 17.21483458 4.25898108 4.29371639 17.20188935 9.54214598 0.94861622 16.91106758 5.91579245 3.50044691 19.91446238 6.90301438 4.45942349 19.37135241 5.55746137 -------------------------------------------------------------------------------------------------------- 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 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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 2361 Maximum index for augmentation-charges 4208 (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 : 1696 total energy-change (2. order) : 0.2097940E+04 (-0.1159917E+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 = 22478.81180452 -Hartree energ DENC = -36662.50008826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71557161 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01000739 eigenvalues EBANDS = -528.18445230 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.94019586 eV energy without entropy = 2097.93018846 energy(sigma->0) = 2097.93686006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2236692E+04 (-0.2145964E+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 = 22478.81180452 -Hartree energ DENC = -36662.50008826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71557161 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00429200 eigenvalues EBANDS = -2764.87106427 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.75213150 eV energy without entropy = -138.75642350 energy(sigma->0) = -138.75356217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3248296E+03 (-0.3192759E+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 = 22478.81180452 -Hartree energ DENC = -36662.50008826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71557161 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03143020 eigenvalues EBANDS = -3089.66497347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.58176291 eV energy without entropy = -463.55033271 energy(sigma->0) = -463.57128618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1309442E+02 (-0.1305099E+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 = 22478.81180452 -Hartree energ DENC = -36662.50008826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71557161 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02954281 eigenvalues EBANDS = -3102.76128562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.67618767 eV energy without entropy = -476.64664486 energy(sigma->0) = -476.66634006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4389969E+00 (-0.4388067E+00) number of electron 325.9999919 magnetization augmentation part 12.3311170 magnetization Broyden mixing: rms(total) = 0.43282E+01 rms(broyden)= 0.43251E+01 rms(prec ) = 0.45305E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -36662.50008826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71557161 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02949784 eigenvalues EBANDS = -3103.20032751 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.11518460 eV energy without entropy = -477.08568675 energy(sigma->0) = -477.10535198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2313855E+02 (-0.1489040E+02) number of electron 325.9999954 magnetization augmentation part 7.8862914 magnetization Broyden mixing: rms(total) = 0.41683E+01 rms(broyden)= 0.41663E+01 rms(prec ) = 0.45727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5298 0.5298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37053.46700497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.86727367 PAW double counting = 19955.47908126 -19287.01358171 entropy T*S EENTRO = 0.01878962 eigenvalues EBANDS = -2709.55486644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.97662984 eV energy without entropy = -453.99541946 energy(sigma->0) = -453.98289305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4859010E+00 (-0.8253143E+01) number of electron 325.9999941 magnetization augmentation part 9.6046016 magnetization Broyden mixing: rms(total) = 0.21864E+01 rms(broyden)= 0.21834E+01 rms(prec ) = 0.23243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7591 1.1592 0.3589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37087.54616591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.39402099 PAW double counting = 23494.68294610 -22824.27783295 entropy T*S EENTRO = -0.02011914 eigenvalues EBANDS = -2675.41725666 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.49072885 eV energy without entropy = -453.47060970 energy(sigma->0) = -453.48402247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6630892E+01 (-0.1004938E+01) number of electron 325.9999943 magnetization augmentation part 9.6460768 magnetization Broyden mixing: rms(total) = 0.13550E+01 rms(broyden)= 0.13548E+01 rms(prec ) = 0.14910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 0.4004 0.9466 1.9715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37136.10018122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.21989913 PAW double counting = 29035.45719419 -28366.01272860 entropy T*S EENTRO = -0.01582719 eigenvalues EBANDS = -2624.10187142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.85983640 eV energy without entropy = -446.84400921 energy(sigma->0) = -446.85456067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.3683879E+00 (-0.2448551E+01) number of electron 325.9999944 magnetization augmentation part 8.8368291 magnetization Broyden mixing: rms(total) = 0.11866E+01 rms(broyden)= 0.11767E+01 rms(prec ) = 0.12360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8857 1.9511 0.9636 0.3845 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37162.47012757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50276838 PAW double counting = 34726.82140872 -34058.50117985 entropy T*S EENTRO = 0.05096958 eigenvalues EBANDS = -2603.32574228 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.22822429 eV energy without entropy = -447.27919386 energy(sigma->0) = -447.24521415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8099113E+00 (-0.3194391E+00) number of electron 325.9999947 magnetization augmentation part 8.7965475 magnetization Broyden mixing: rms(total) = 0.10856E+01 rms(broyden)= 0.10851E+01 rms(prec ) = 0.11432E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8678 1.8651 0.9628 0.4011 0.5549 0.5549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37163.13377761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.53109697 PAW double counting = 34831.79402193 -34163.22006594 entropy T*S EENTRO = 0.02680840 eigenvalues EBANDS = -2602.11007551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.41831303 eV energy without entropy = -446.44512143 energy(sigma->0) = -446.42724916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.9513973E+00 (-0.6489409E-01) number of electron 325.9999943 magnetization augmentation part 8.8641687 magnetization Broyden mixing: rms(total) = 0.89571E+00 rms(broyden)= 0.89540E+00 rms(prec ) = 0.94902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9979 1.4543 1.4543 1.3757 0.8591 0.4397 0.4042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37162.49839407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.16448910 PAW double counting = 34380.72797297 -33711.74016287 entropy T*S EENTRO = 0.00550085 eigenvalues EBANDS = -2601.82000045 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46691574 eV energy without entropy = -445.47241659 energy(sigma->0) = -445.46874935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.9913725E-01 (-0.9575259E+00) number of electron 325.9999943 magnetization augmentation part 9.6839405 magnetization Broyden mixing: rms(total) = 0.12034E+01 rms(broyden)= 0.11931E+01 rms(prec ) = 0.13209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 2.2607 0.8650 0.8650 0.9866 0.9866 0.3896 0.3896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37171.07855557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.35225591 PAW double counting = 33415.46048173 -32745.58482494 entropy T*S EENTRO = -0.01085820 eigenvalues EBANDS = -2593.39823064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56605299 eV energy without entropy = -445.55519479 energy(sigma->0) = -445.56243359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1204766E+01 (-0.1348754E+00) number of electron 325.9999949 magnetization augmentation part 8.9656228 magnetization Broyden mixing: rms(total) = 0.53162E+00 rms(broyden)= 0.51473E+00 rms(prec ) = 0.56284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 2.3530 0.9903 0.9903 0.8187 0.8187 0.4156 0.4156 0.2998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37171.62546609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92087739 PAW double counting = 34668.19779339 -33998.67783776 entropy T*S EENTRO = 0.02024122 eigenvalues EBANDS = -2592.89057378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36128691 eV energy without entropy = -444.38152813 energy(sigma->0) = -444.36803398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1378711E+00 (-0.2715489E-01) number of electron 325.9999947 magnetization augmentation part 9.0559294 magnetization Broyden mixing: rms(total) = 0.24374E+00 rms(broyden)= 0.24368E+00 rms(prec ) = 0.26402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 2.3064 1.2490 1.2490 0.9520 0.6032 0.6032 0.5363 0.3799 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37175.27762902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92516719 PAW double counting = 34681.70957878 -34012.16551459 entropy T*S EENTRO = -0.02812434 eigenvalues EBANDS = -2589.08057254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22341579 eV energy without entropy = -444.19529144 energy(sigma->0) = -444.21404101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2692417E-01 (-0.1944227E-01) number of electron 325.9999946 magnetization augmentation part 9.1616275 magnetization Broyden mixing: rms(total) = 0.93641E-01 rms(broyden)= 0.91049E-01 rms(prec ) = 0.93900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 2.4719 1.5398 1.5398 1.0426 1.0426 0.6406 0.6406 0.5480 0.3788 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37178.46624157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90335044 PAW double counting = 34654.80937348 -33985.20085549 entropy T*S EENTRO = -0.03118972 eigenvalues EBANDS = -2585.90460749 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19649162 eV energy without entropy = -444.16530190 energy(sigma->0) = -444.18609505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2825648E-01 (-0.3606527E-02) number of electron 325.9999946 magnetization augmentation part 9.1557085 magnetization Broyden mixing: rms(total) = 0.48285E-01 rms(broyden)= 0.48159E-01 rms(prec ) = 0.52244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 2.5384 1.8650 1.2789 1.2789 0.9404 0.9404 0.6192 0.6192 0.5768 0.3784 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37184.45572848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14293487 PAW double counting = 34813.84088159 -34144.24620012 entropy T*S EENTRO = -0.03271567 eigenvalues EBANDS = -2580.16759902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22474810 eV energy without entropy = -444.19203243 energy(sigma->0) = -444.21384288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1462124E-01 (-0.1185056E-02) number of electron 325.9999946 magnetization augmentation part 9.2202557 magnetization Broyden mixing: rms(total) = 0.16530E+00 rms(broyden)= 0.16441E+00 rms(prec ) = 0.18245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 2.2800 2.2800 1.1908 1.1908 1.1535 0.9018 0.6433 0.6433 0.5494 0.5494 0.3797 0.3797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37186.29068015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16929508 PAW double counting = 34811.87592298 -34142.26010385 entropy T*S EENTRO = -0.05523698 eigenvalues EBANDS = -2578.37224515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23936933 eV energy without entropy = -444.18413236 energy(sigma->0) = -444.22095701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.1478417E-01 (-0.4100307E-03) number of electron 325.9999946 magnetization augmentation part 9.1588360 magnetization Broyden mixing: rms(total) = 0.34349E-01 rms(broyden)= 0.32317E-01 rms(prec ) = 0.35260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0507 2.5103 1.8349 1.8349 1.1901 1.1901 0.9669 0.9669 0.6679 0.6679 0.5352 0.5352 0.3796 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37186.41892576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19226523 PAW double counting = 34817.36788476 -34147.76474198 entropy T*S EENTRO = -0.03388827 eigenvalues EBANDS = -2578.26085787 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22458517 eV energy without entropy = -444.19069689 energy(sigma->0) = -444.21328908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5843171E-02 (-0.3052739E-03) number of electron 325.9999946 magnetization augmentation part 9.1421273 magnetization Broyden mixing: rms(total) = 0.27890E-01 rms(broyden)= 0.27220E-01 rms(prec ) = 0.29470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0940 2.2628 2.2628 2.2630 1.2565 1.2565 1.0484 1.0484 0.6577 0.6577 0.7499 0.3796 0.3796 0.5466 0.5466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37186.97717605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22540985 PAW double counting = 34835.98952637 -34166.40104723 entropy T*S EENTRO = -0.02735973 eigenvalues EBANDS = -2577.73346028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23042834 eV energy without entropy = -444.20306861 energy(sigma->0) = -444.22130843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2027356E-02 (-0.2114737E-03) number of electron 325.9999946 magnetization augmentation part 9.1495195 magnetization Broyden mixing: rms(total) = 0.88236E-02 rms(broyden)= 0.87869E-02 rms(prec ) = 0.96620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0682 2.7460 1.8170 1.8170 1.2028 1.2028 1.3891 1.1398 0.6669 0.6669 0.7729 0.7729 0.5347 0.5347 0.3796 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37188.26005979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25220889 PAW double counting = 34837.04006349 -34167.45625777 entropy T*S EENTRO = -0.02989187 eigenvalues EBANDS = -2576.47219738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23245569 eV energy without entropy = -444.20256383 energy(sigma->0) = -444.22249174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.6183739E-03 (-0.2973239E-04) number of electron 325.9999947 magnetization augmentation part 9.1411139 magnetization Broyden mixing: rms(total) = 0.25163E-01 rms(broyden)= 0.25080E-01 rms(prec ) = 0.27674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 2.8697 2.0588 1.2787 1.2787 1.4057 1.4057 1.3987 0.9216 0.9216 0.6558 0.6558 0.6315 0.3796 0.3796 0.5297 0.5297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37188.42542115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26619775 PAW double counting = 34847.90406155 -34178.32701347 entropy T*S EENTRO = -0.02657139 eigenvalues EBANDS = -2576.31800609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23307407 eV energy without entropy = -444.20650268 energy(sigma->0) = -444.22421694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1845251E-03 (-0.3719383E-04) number of electron 325.9999946 magnetization augmentation part 9.1451235 magnetization Broyden mixing: rms(total) = 0.13652E-01 rms(broyden)= 0.13631E-01 rms(prec ) = 0.15176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 2.7675 2.0502 2.0502 1.3733 1.3733 1.2680 1.2680 0.9334 0.9334 0.6533 0.6533 0.7560 0.7560 0.3796 0.3796 0.5454 0.5454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37188.87155910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27356654 PAW double counting = 34853.69013764 -34184.11922043 entropy T*S EENTRO = -0.02827975 eigenvalues EBANDS = -2575.87158222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23325859 eV energy without entropy = -444.20497884 energy(sigma->0) = -444.22383201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1215938E-02 (-0.1185956E-04) number of electron 325.9999946 magnetization augmentation part 9.1498744 magnetization Broyden mixing: rms(total) = 0.37223E-02 rms(broyden)= 0.35257E-02 rms(prec ) = 0.42764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 3.5495 2.5912 2.3164 1.2888 1.2888 1.3282 1.3282 1.3161 0.6552 0.6552 0.8899 0.8899 0.8142 0.8142 0.3796 0.3796 0.5435 0.5435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37189.31350459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27575391 PAW double counting = 34854.60650496 -34185.03989065 entropy T*S EENTRO = -0.02980971 eigenvalues EBANDS = -2575.42720719 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23447453 eV energy without entropy = -444.20466482 energy(sigma->0) = -444.22453796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.1889157E-02 (-0.3603416E-04) number of electron 325.9999946 magnetization augmentation part 9.1558902 magnetization Broyden mixing: rms(total) = 0.12548E-01 rms(broyden)= 0.12435E-01 rms(prec ) = 0.13722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2157 4.1948 2.5660 2.0823 1.5215 1.5215 1.4403 1.2071 1.2071 0.9290 0.9290 0.8270 0.8270 0.6550 0.6550 0.6937 0.3796 0.3796 0.5417 0.5417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.42461506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29062317 PAW double counting = 34862.42743937 -34192.86869898 entropy T*S EENTRO = -0.03206820 eigenvalues EBANDS = -2574.32272272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23636369 eV energy without entropy = -444.20429549 energy(sigma->0) = -444.22567429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1077199E-03 (-0.5672834E-05) number of electron 325.9999946 magnetization augmentation part 9.1542129 magnetization Broyden mixing: rms(total) = 0.81339E-02 rms(broyden)= 0.81333E-02 rms(prec ) = 0.89719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2495 4.4912 2.6376 2.1368 1.6826 1.6826 1.2597 1.2041 1.2041 1.1151 1.1151 0.8937 0.8937 0.6556 0.6556 0.7589 0.7589 0.3796 0.3796 0.5429 0.5429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.69070427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29464034 PAW double counting = 34866.58458281 -34197.02729696 entropy T*S EENTRO = -0.03147402 eigenvalues EBANDS = -2574.05989804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23647141 eV energy without entropy = -444.20499739 energy(sigma->0) = -444.22598007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1480 total energy-change (2. order) :-0.2263066E-03 (-0.3342916E-05) number of electron 325.9999946 magnetization augmentation part 9.1555801 magnetization Broyden mixing: rms(total) = 0.10773E-01 rms(broyden)= 0.10769E-01 rms(prec ) = 0.11950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 5.5057 2.7818 2.4671 1.8551 1.8551 1.1718 1.1718 1.2736 1.2736 1.0231 1.0231 0.6554 0.6554 0.8334 0.8334 0.8759 0.7365 0.3796 0.3796 0.5424 0.5424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.81726925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29224293 PAW double counting = 34865.82667755 -34196.26834994 entropy T*S EENTRO = -0.03194991 eigenvalues EBANDS = -2573.93172782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23669771 eV energy without entropy = -444.20474781 energy(sigma->0) = -444.22604775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.8872769E-04 (-0.2804742E-05) number of electron 325.9999946 magnetization augmentation part 9.1515224 magnetization Broyden mixing: rms(total) = 0.18991E-02 rms(broyden)= 0.16687E-02 rms(prec ) = 0.18393E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 5.6919 2.7331 2.2301 1.7768 1.7768 1.4414 1.4414 1.1769 1.1769 1.0208 1.0208 0.6554 0.6554 0.3796 0.3796 0.8639 0.8639 0.5425 0.5425 0.8239 0.7620 0.7620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.96202412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29451006 PAW double counting = 34867.49497795 -34197.93735704 entropy T*S EENTRO = -0.03040647 eigenvalues EBANDS = -2573.79016554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23678644 eV energy without entropy = -444.20637997 energy(sigma->0) = -444.22665095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.1354386E-03 (-0.9216861E-06) number of electron 325.9999946 magnetization augmentation part 9.1512790 magnetization Broyden mixing: rms(total) = 0.12965E-02 rms(broyden)= 0.12764E-02 rms(prec ) = 0.13829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 5.8881 2.8614 2.3369 1.6741 1.6741 1.5020 1.5020 1.2070 1.2070 1.0810 1.0810 0.6554 0.6554 0.9070 0.9070 0.8670 0.8670 0.3796 0.3796 0.5425 0.5425 0.7584 0.7584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.97550214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29380236 PAW double counting = 34866.54623843 -34196.98789413 entropy T*S EENTRO = -0.03034360 eigenvalues EBANDS = -2573.77690154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23692188 eV energy without entropy = -444.20657828 energy(sigma->0) = -444.22680735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3950446E-04 (-0.3840403E-06) number of electron 325.9999946 magnetization augmentation part 9.1507781 magnetization Broyden mixing: rms(total) = 0.81778E-03 rms(broyden)= 0.79956E-03 rms(prec ) = 0.84596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 6.4607 3.1213 2.1730 2.1730 1.4771 1.4771 1.2784 1.2784 1.5218 1.1736 1.1736 1.0396 1.0396 0.6554 0.6554 0.3796 0.3796 0.8670 0.8670 0.5425 0.5425 0.8322 0.8322 0.7447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.97992052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29312372 PAW double counting = 34865.72725936 -34196.16813976 entropy T*S EENTRO = -0.03015280 eigenvalues EBANDS = -2573.77281011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23696138 eV energy without entropy = -444.20680858 energy(sigma->0) = -444.22691045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3208127E-04 (-0.5187368E-06) number of electron 325.9999946 magnetization augmentation part 9.1504702 magnetization Broyden mixing: rms(total) = 0.13230E-02 rms(broyden)= 0.13177E-02 rms(prec ) = 0.14376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 6.6021 3.4199 2.3228 2.3228 1.6284 1.6284 1.2805 1.2805 1.1699 1.1699 1.2143 1.0854 1.0854 0.6554 0.6554 0.9547 0.9547 0.3796 0.3796 0.8258 0.8258 0.5425 0.5425 0.7416 0.7416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.98461485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29197666 PAW double counting = 34864.42270965 -34194.86240642 entropy T*S EENTRO = -0.03002518 eigenvalues EBANDS = -2573.76831206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23699347 eV energy without entropy = -444.20696829 energy(sigma->0) = -444.22698507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1331122E-04 (-0.1714003E-06) number of electron 325.9999946 magnetization augmentation part 9.1507745 magnetization Broyden mixing: rms(total) = 0.55027E-03 rms(broyden)= 0.54828E-03 rms(prec ) = 0.59926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 6.8256 3.3705 2.3157 2.3157 1.8658 1.8658 1.3489 1.3489 1.1624 1.1624 1.2087 1.2087 1.0981 1.0981 0.6554 0.6554 1.0022 0.8526 0.8526 0.3796 0.3796 0.5425 0.5425 0.8434 0.7677 0.7677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.98356421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29120820 PAW double counting = 34863.61036587 -34194.04948161 entropy T*S EENTRO = -0.03013559 eigenvalues EBANDS = -2573.76907817 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23700678 eV energy without entropy = -444.20687118 energy(sigma->0) = -444.22696158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1193552E-04 (-0.1056790E-06) number of electron 325.9999946 magnetization augmentation part 9.1508260 magnetization Broyden mixing: rms(total) = 0.37427E-03 rms(broyden)= 0.37389E-03 rms(prec ) = 0.41907E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 7.3054 3.5005 2.9412 2.5818 1.8315 1.8315 1.2708 1.2708 1.1582 1.1582 1.1780 1.1780 1.3032 1.3032 0.6554 0.6554 1.0813 0.3796 0.3796 0.5425 0.5425 0.8404 0.8404 0.8839 0.8839 0.7674 0.7674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.98177627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29090517 PAW double counting = 34863.21871903 -34193.65767963 entropy T*S EENTRO = -0.03014745 eigenvalues EBANDS = -2573.77071829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23701871 eV energy without entropy = -444.20687127 energy(sigma->0) = -444.22696956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1028807E-04 (-0.5535969E-07) number of electron 325.9999946 magnetization augmentation part 9.1508176 magnetization Broyden mixing: rms(total) = 0.42592E-03 rms(broyden)= 0.42587E-03 rms(prec ) = 0.47725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 7.4811 3.6601 3.0421 2.5095 1.8949 1.8949 1.2993 1.2993 1.4465 1.1685 1.1685 1.1935 1.1935 1.0736 1.0736 0.6554 0.6554 0.3796 0.3796 0.5425 0.5425 0.8338 0.8338 0.9106 0.9106 0.8176 0.7805 0.7805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.98612480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29056043 PAW double counting = 34862.86239064 -34193.30099245 entropy T*S EENTRO = -0.03014132 eigenvalues EBANDS = -2573.76640023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23702900 eV energy without entropy = -444.20688768 energy(sigma->0) = -444.22698189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2249457E-05 (-0.2103659E-07) number of electron 325.9999946 magnetization augmentation part 9.1508176 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22478.81180452 -Hartree energ DENC = -37190.99075329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29049120 PAW double counting = 34862.83064858 -34193.26920259 entropy T*S EENTRO = -0.03018993 eigenvalues EBANDS = -2573.76170393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23703125 eV energy without entropy = -444.20684132 energy(sigma->0) = -444.22696794 -------------------------------------------------------------------------------------------------------- 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 -89.6847 2 -89.7133 3 -89.6806 4 -89.6889 5 -89.8087 6 -89.8326 7 -89.5550 8 -90.0281 9 -89.5535 10 -90.0203 11 -90.4309 12 -89.6542 13 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-.649E+01 -.121E+02 0.183E-02 0.237E-01 -.116E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50200 7.78233 0.68343 -0.005241 0.002837 0.018256 6.50443 9.75764 4.82153 -0.007819 -0.014167 0.004419 0.75456 7.77848 2.09388 -0.005858 0.001149 -0.011509 0.75513 9.70942 3.44809 -0.011106 -0.026409 -0.002855 6.56044 13.69976 4.73546 -0.033514 -0.079085 -0.073296 0.79272 13.61213 3.33221 0.017122 0.002192 0.052311 6.51894 11.62360 0.69967 -0.013059 -0.013109 0.005645 6.47742 5.80880 4.79164 -0.000087 0.002389 0.000108 0.76243 11.61034 2.09221 0.025790 0.010968 0.019266 0.72933 5.79010 3.40340 -0.002080 0.008202 -0.001475 2.53984 16.64963 5.72882 -0.049088 -0.185201 -0.046912 6.50607 7.79409 6.11926 -0.002783 -0.002558 -0.002309 6.51010 9.72406 10.17672 -0.008066 -0.040538 0.006773 0.75953 7.81052 7.51951 -0.008605 -0.021217 -0.015457 0.76176 9.79067 8.80269 0.006586 -0.020990 0.010522 6.52289 13.62184 10.28734 0.015322 -0.011283 -0.025034 0.78469 13.71757 8.94018 -0.002153 -0.195455 0.082051 6.51352 11.74962 6.10093 0.000395 0.003680 0.005536 6.47702 5.78816 10.21470 -0.000253 0.021562 0.008984 0.75912 11.78432 7.51522 -0.001742 0.032211 0.033693 0.73070 5.81266 8.82964 -0.002146 -0.002921 0.008397 2.66928 7.77685 0.68315 0.007666 0.004918 0.017402 2.67345 9.76077 4.81631 0.008421 -0.002812 -0.007552 4.58492 7.78215 2.09450 0.006457 0.007516 -0.012714 4.59143 9.71785 3.44526 0.020161 -0.028067 -0.002688 2.71177 13.67826 4.71030 0.029327 -0.041233 -0.030186 4.64661 13.63413 3.34727 -0.036447 0.009833 0.044971 2.68760 11.59767 0.73021 0.012599 0.028364 -0.042486 2.64539 5.80862 4.79017 0.001568 -0.005819 -0.002002 4.61431 11.62546 2.09549 -0.025567 0.022015 0.063488 4.56118 5.79161 3.40373 0.007014 0.019249 -0.007674 2.67191 7.79623 6.11434 0.002480 -0.009619 0.010436 2.67555 9.71710 10.17989 0.009774 -0.011959 0.013848 4.58732 7.79824 7.51483 0.009184 -0.000986 -0.003422 4.59215 9.77001 8.80557 -0.001402 -0.005175 0.005692 2.69197 13.58785 10.32286 -0.048174 0.011169 -0.044201 4.58977 13.66471 8.93391 -0.016839 -0.026064 0.023894 2.67354 11.74595 6.10539 0.007747 0.041585 -0.005591 2.64515 5.78610 10.21585 0.001978 0.006593 0.007723 4.59344 11.75279 7.50698 0.015354 0.023836 0.005021 4.56040 5.80666 8.82947 0.004568 -0.004000 0.005735 4.57445 16.68797 8.05450 -0.115877 -0.135296 0.040052 2.71116 15.02196 5.66310 0.062703 0.011358 -0.032374 0.84849 14.93669 2.29643 0.002607 0.001662 0.011105 2.56157 4.50942 5.86422 -0.003385 -0.004545 0.006886 0.64368 4.48053 2.34166 0.000994 -0.001572 -0.000168 2.78236 14.91211 0.51786 0.021971 -0.005035 -0.001485 0.95919 15.16243 8.17257 -0.299515 0.381677 -0.151646 2.56047 4.48021 0.44455 -0.002114 -0.009097 0.000770 0.64625 4.52330 7.74396 -0.003159 -0.001737 -0.004427 6.54366 15.02527 5.71854 0.059908 0.174182 0.008060 4.70824 14.94721 2.29953 0.013125 -0.006829 0.010253 6.39196 4.51022 5.86641 0.000588 -0.004380 0.003169 4.47739 4.48264 2.34097 0.000345 0.004479 0.002107 6.60397 14.94555 0.48659 -0.003680 -0.000974 -0.010489 4.54793 15.05382 8.05743 0.007785 -0.018349 -0.044227 6.39220 4.48181 0.44337 0.002825 0.005771 -0.003807 4.47728 4.51545 7.74605 -0.001490 -0.005871 -0.001644 0.08477 15.02865 1.64010 -0.011375 0.009636 0.002540 7.15208 4.42629 6.51865 0.004251 0.001887 0.002023 1.40141 4.39030 1.68909 0.004566 0.005100 0.002298 2.00995 15.04155 1.15413 -0.002780 -0.020993 0.003662 0.19860 15.75724 7.98137 0.217045 -0.215670 0.069717 7.14999 4.39256 1.09623 0.001210 0.005518 -0.002415 1.40718 4.43307 7.09332 0.004812 0.008005 0.001367 7.18596 15.76432 5.61123 -0.109046 -0.123155 0.014320 3.93230 15.04632 1.65783 -0.000118 -0.003170 0.011425 3.32158 4.42060 6.51566 0.003926 0.009576 0.000940 5.23501 4.39441 1.68772 -0.000496 0.003259 0.004034 5.83543 15.05171 1.13513 -0.000699 0.013254 0.018699 3.31835 4.39257 1.09748 0.001555 0.003509 -0.002701 5.23789 4.42965 7.09429 0.003503 0.001962 0.001358 3.35386 18.37193 7.04957 0.108513 -0.241067 -0.117185 3.43139 17.31022 6.98754 -0.061186 -0.051736 0.087045 6.11115 17.09023 7.77823 -0.087441 0.016587 -0.000118 2.81098 17.21483 4.25898 0.080597 -0.004298 0.137572 4.29372 17.20189 9.54215 0.070311 0.055825 0.004468 0.94862 16.91107 5.91579 -0.010146 0.097205 -0.050041 3.50045 19.91446 6.90301 0.203775 0.122784 -0.296624 4.45942 19.37135 5.55746 -0.091893 0.408933 0.158670 ----------------------------------------------------------------------------------- total drift: 0.026175 0.020274 -0.036560 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2370312501 eV energy without entropy= -444.2068413159 energy(sigma->0) = -444.22696794 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.703 2 0.723 0.926 0.061 1.711 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.718 5 0.705 0.925 0.166 1.796 6 0.710 0.926 0.152 1.787 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.725 0.941 0.060 1.726 10 0.706 0.917 0.148 1.771 11 0.628 0.949 0.477 2.054 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.923 0.060 1.707 16 0.710 0.928 0.152 1.790 17 0.706 0.926 0.168 1.799 18 0.726 0.920 0.056 1.702 19 0.706 0.916 0.148 1.770 20 0.727 0.915 0.055 1.697 21 0.706 0.915 0.148 1.769 22 0.724 0.924 0.057 1.705 23 0.723 0.926 0.061 1.710 24 0.724 0.923 0.056 1.704 25 0.723 0.931 0.062 1.716 26 0.704 0.916 0.168 1.787 27 0.711 0.920 0.151 1.782 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.710 0.929 0.152 1.792 37 0.703 0.920 0.170 1.794 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.628 0.953 0.484 2.064 43 1.236 2.973 0.005 4.214 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.245 2.941 0.010 4.196 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.935 0.009 4.191 56 1.235 2.978 0.005 4.218 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 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 0.137 0.006 0.000 0.143 63 0.145 0.005 0.000 0.151 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.004 0.000 0.142 74 0.961 2.260 0.008 3.229 75 1.472 3.752 0.005 5.229 76 1.475 3.748 0.006 5.228 77 1.474 3.751 0.006 5.230 78 1.471 3.757 0.005 5.233 79 1.500 3.568 0.003 5.071 80 1.503 3.548 0.002 5.053 -------------------------------------------------- tot 61.82 110.37 5.01 177.20 total amount of memory used by VASP MPI-rank0 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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): 805.248 User time (sec): 803.192 System time (sec): 2.056 Elapsed time (sec): 805.325 Maximum memory used (kb): 1614932. Average memory used (kb): N/A Minor page faults: 196145 Major page faults: 0 Voluntary context switches: 8686