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 18:05:20 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 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 5 2.35 26 2.36 9 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38 11 0.337 0.656 0.526- 76 1.61 78 1.62 43 1.62 74 1.69 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.36 17 0.100 0.542 0.823- 48 1.64 36 2.35 16 2.36 20 2.40 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.36 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 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.37 28 2.37 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.597 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.564- 23 2.37 40 2.37 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 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.658 0.743- 77 1.60 75 1.62 56 1.62 74 1.68 43 0.358 0.592 0.519- 11 1.62 26 1.65 44 0.112 0.590 0.212- 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 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.598 0.748- 63 0.97 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.594 0.744- 42 1.62 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 0.012 0.593 0.152- 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 0.593 0.106- 47 1.01 63 0.023 0.622 0.738- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.519- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.455 0.724 0.641- 74 1.05 74 0.460 0.683 0.639- 73 1.05 42 1.68 11 1.69 75 0.802 0.674 0.721- 42 1.62 76 0.375 0.681 0.392- 11 1.61 77 0.561 0.681 0.877- 42 1.60 78 0.132 0.669 0.543- 11 1.62 79 0.439 0.792 0.656- 80 1.64 80 0.573 0.782 0.540- 79 1.64 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) 0.848233980 0.306919070 0.063209840 0.848549990 0.385146150 0.444873340 0.098082830 0.306870430 0.193048050 0.098325110 0.383150030 0.317838330 0.854663370 0.541007190 0.435711250 0.103060220 0.537354970 0.308153230 0.850041260 0.458565140 0.064672320 0.844674710 0.229109000 0.442058670 0.099503140 0.458446130 0.193124440 0.094620470 0.228392700 0.314130750 0.337095830 0.655961270 0.525776570 0.848470390 0.307533380 0.564447600 0.849127610 0.383458450 0.939101350 0.098562810 0.307873720 0.693530090 0.099331440 0.386010180 0.812126770 0.850282620 0.537273800 0.948658250 0.100298470 0.541573170 0.822654200 0.850094720 0.464048500 0.562923040 0.844736520 0.228336990 0.942655110 0.098867930 0.464870600 0.693233940 0.094802310 0.229150610 0.814979000 0.348051510 0.306896970 0.063239850 0.348452510 0.385173500 0.444749200 0.598125580 0.306840390 0.192878880 0.598709830 0.383080540 0.317746850 0.354960210 0.538952910 0.432578300 0.606281220 0.537632740 0.307869200 0.349625320 0.458194050 0.066063820 0.344730830 0.228993050 0.441986340 0.600599360 0.458586290 0.193196590 0.594696930 0.228432310 0.314062310 0.348391660 0.307485050 0.564243130 0.349048190 0.383447870 0.939452430 0.598375240 0.307733990 0.693449600 0.598962990 0.385640150 0.812228530 0.347808550 0.536553130 0.950894570 0.596922990 0.538806250 0.825000590 0.348948870 0.463605670 0.563641210 0.344718960 0.228313820 0.942741890 0.599598560 0.463848650 0.692079610 0.594714880 0.229113130 0.814940880 0.599818480 0.657583960 0.742645880 0.358026160 0.592281040 0.519303870 0.111537530 0.589714560 0.212414700 0.333836650 0.177743480 0.541300250 0.083584030 0.176714000 0.216024420 0.361930140 0.588715530 0.046347240 0.120958210 0.597678580 0.747984010 0.333678350 0.176710830 0.041039720 0.083863470 0.178226530 0.714767090 0.848096570 0.594776370 0.522070980 0.613846910 0.589552570 0.211286650 0.833701690 0.177940690 0.541563820 0.583787930 0.176753980 0.215977170 0.861532560 0.589546830 0.044440890 0.593986400 0.593530830 0.743800630 0.833811020 0.176758010 0.040998780 0.583748860 0.178137830 0.714905560 0.011808140 0.593130770 0.152007270 0.932980400 0.174690170 0.601760720 0.182588060 0.173280440 0.155821240 0.262058810 0.593365380 0.106032890 0.023381840 0.621789400 0.738024980 0.932746160 0.173366680 0.101291240 0.183223180 0.174831980 0.654683080 0.941879430 0.621186310 0.519396700 0.512839100 0.593304770 0.151925500 0.433025280 0.174462920 0.601545790 0.682729960 0.173341830 0.155728750 0.761963950 0.593663780 0.104883350 0.432652780 0.173306560 0.101274620 0.683086460 0.174816040 0.654774280 0.454527070 0.724203320 0.640612140 0.460168010 0.682603790 0.638673710 0.801901230 0.673912410 0.721320010 0.375401370 0.680525330 0.391523910 0.560894950 0.680779920 0.877179130 0.131845840 0.669158030 0.542855680 0.438607200 0.792217890 0.655744350 0.572838510 0.781748970 0.540370470 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) 0.84823398 0.30691907 0.06320984 0.84854999 0.38514615 0.44487334 0.09808283 0.30687043 0.19304805 0.09832511 0.38315003 0.31783833 0.85466337 0.54100719 0.43571125 0.10306022 0.53735497 0.30815323 0.85004126 0.45856514 0.06467232 0.84467471 0.22910900 0.44205867 0.09950314 0.45844613 0.19312444 0.09462047 0.22839270 0.31413075 0.33709583 0.65596127 0.52577657 0.84847039 0.30753338 0.56444760 0.84912761 0.38345845 0.93910135 0.09856281 0.30787372 0.69353009 0.09933144 0.38601018 0.81212677 0.85028262 0.53727380 0.94865825 0.10029847 0.54157317 0.82265420 0.85009472 0.46404850 0.56292304 0.84473652 0.22833699 0.94265511 0.09886793 0.46487060 0.69323394 0.09480231 0.22915061 0.81497900 0.34805151 0.30689697 0.06323985 0.34845251 0.38517350 0.44474920 0.59812558 0.30684039 0.19287888 0.59870983 0.38308054 0.31774685 0.35496021 0.53895291 0.43257830 0.60628122 0.53763274 0.30786920 0.34962532 0.45819405 0.06606382 0.34473083 0.22899305 0.44198634 0.60059936 0.45858629 0.19319659 0.59469693 0.22843231 0.31406231 0.34839166 0.30748505 0.56424313 0.34904819 0.38344787 0.93945243 0.59837524 0.30773399 0.69344960 0.59896299 0.38564015 0.81222853 0.34780855 0.53655313 0.95089457 0.59692299 0.53880625 0.82500059 0.34894887 0.46360567 0.56364121 0.34471896 0.22831382 0.94274189 0.59959856 0.46384865 0.69207961 0.59471488 0.22911313 0.81494088 0.59981848 0.65758396 0.74264588 0.35802616 0.59228104 0.51930387 0.11153753 0.58971456 0.21241470 0.33383665 0.17774348 0.54130025 0.08358403 0.17671400 0.21602442 0.36193014 0.58871553 0.04634724 0.12095821 0.59767858 0.74798401 0.33367835 0.17671083 0.04103972 0.08386347 0.17822653 0.71476709 0.84809657 0.59477637 0.52207098 0.61384691 0.58955257 0.21128665 0.83370169 0.17794069 0.54156382 0.58378793 0.17675398 0.21597717 0.86153256 0.58954683 0.04444089 0.59398640 0.59353083 0.74380063 0.83381102 0.17675801 0.04099878 0.58374886 0.17813783 0.71490556 0.01180814 0.59313077 0.15200727 0.93298040 0.17469017 0.60176072 0.18258806 0.17328044 0.15582124 0.26205881 0.59336538 0.10603289 0.02338184 0.62178940 0.73802498 0.93274616 0.17336668 0.10129124 0.18322318 0.17483198 0.65468308 0.94187943 0.62118631 0.51939670 0.51283910 0.59330477 0.15192550 0.43302528 0.17446292 0.60154579 0.68272996 0.17334183 0.15572875 0.76196395 0.59366378 0.10488335 0.43265278 0.17330656 0.10127462 0.68308646 0.17481604 0.65477428 0.45452707 0.72420332 0.64061214 0.46016801 0.68260379 0.63867371 0.80190123 0.67391241 0.72132001 0.37540137 0.68052533 0.39152391 0.56089495 0.68077992 0.87717913 0.13184584 0.66915803 0.54285568 0.43860720 0.79221789 0.65574435 0.57283851 0.78174897 0.54037047 position of ions in cartesian coordinates (Angst): 6.50010181 7.77309375 0.68502147 6.50252343 9.75428842 4.82120805 0.75161853 7.77186188 2.09211191 0.75347515 9.70373429 3.44449662 6.54937087 13.70165630 4.72191610 0.78976077 13.60915944 3.33953667 6.51395118 11.61371245 0.70087075 6.47282677 5.80246036 4.79070474 0.76250251 11.61069838 2.09293977 0.72508612 5.78431920 3.40431661 2.58319905 16.61300632 5.69797739 6.50191345 7.78865189 6.11706540 6.50694979 9.71154540 10.17728550 0.75529667 7.79727141 7.51596590 0.76118676 9.77617102 8.80122896 6.51580075 13.60710371 10.28085611 0.76859721 13.71599042 8.91531746 6.51436085 11.75258512 6.10054334 6.47330043 5.78290828 10.21579852 0.75763483 11.77340579 7.51275645 0.72647958 5.80351418 8.83213932 2.66715353 7.77253404 0.68534670 2.67022643 9.75498110 4.81986272 4.58349613 7.77110109 2.09027857 4.58797330 9.70197437 3.44350523 2.72009559 13.64962919 4.68796351 4.64599362 13.61619430 3.33645857 2.67921379 11.60431415 0.71595079 2.64170682 5.79952378 4.78992088 4.60245296 11.61424810 2.09372168 4.55722204 5.78532237 3.40357491 2.66976013 7.78742787 6.11484950 2.67479118 9.71127745 10.18109024 4.58540930 7.79373258 7.51509361 4.58991329 9.76679957 8.80233176 2.66529170 13.58885188 10.30509169 4.57428056 13.64591485 8.94074589 2.67403009 11.74136992 6.10832634 2.64161586 5.78232147 10.21673897 4.59478373 11.74752368 7.50024667 4.55735960 5.80256495 8.83172620 4.59646899 16.65410289 8.04824649 2.74359027 15.00022808 5.62783106 0.85472325 14.93522889 2.30199333 2.55822363 4.50156692 5.86621155 0.64051278 4.47549411 2.34111281 2.77350686 14.90992726 0.50227709 0.92691486 15.13692725 8.10609719 2.55701056 4.47541382 0.44475812 0.64265416 4.51380074 7.74611679 6.49904883 15.06342530 5.65781895 4.70397026 14.93112630 2.28976836 6.38873942 4.50656150 5.86906792 4.47362529 4.47650665 2.34060075 6.60201016 14.93098093 0.48161748 4.55177718 15.03188051 8.06076082 6.38957723 4.47660871 0.44431444 4.47332589 4.51155431 7.74761743 0.09048696 15.02174851 1.64734231 7.14952210 4.42423818 6.52143738 1.39919056 4.38853508 1.68867529 2.00818287 15.02769029 1.14910600 0.17917738 15.74756270 7.99816859 7.14772710 4.39071921 1.09771950 1.40405755 4.42782969 7.09497076 7.21771626 15.73228872 5.62883708 3.92993731 15.02615527 1.64645614 3.31831602 4.41848280 6.51910813 5.23182796 4.39008985 1.68767295 5.83900595 15.03524763 1.13664813 3.31546152 4.38919660 1.09753939 5.23455985 4.42742599 7.09595911 3.48308639 18.34131812 6.94248032 3.52631348 17.28776011 6.92147305 6.14504932 17.06764048 7.81713249 2.87673824 17.23512061 4.24304641 4.29819409 17.24156841 9.50621830 1.01034786 16.94723010 5.88306815 3.36109083 20.06386873 7.10647201 4.38971879 19.79873076 5.85613528 -------------------------------------------------------------------------------------------------------- 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 810203. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9188. 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 2341 Maximum index for augmentation-charges 4213 (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) : 0.2097491E+04 (-0.1160002E+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 = 22058.09817134 -Hartree energ DENC = -36240.17467015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82353470 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02703332 eigenvalues EBANDS = -530.37025923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.49116285 eV energy without entropy = 2097.46412953 energy(sigma->0) = 2097.48215174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2237130E+04 (-0.2149965E+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 = 22058.09817134 -Hartree energ DENC = -36240.17467015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82353470 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00397869 eigenvalues EBANDS = -2767.47718627 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.63881881 eV energy without entropy = -139.64279750 energy(sigma->0) = -139.64014504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3221312E+03 (-0.3184185E+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 = 22058.09817134 -Hartree energ DENC = -36240.17467015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82353470 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00441322 eigenvalues EBANDS = -3089.60884752 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.77004553 eV energy without entropy = -461.77445875 energy(sigma->0) = -461.77151660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1379618E+02 (-0.1357854E+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 = 22058.09817134 -Hartree energ DENC = -36240.17467015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82353470 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02708088 eigenvalues EBANDS = -3103.37353674 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.56622885 eV energy without entropy = -475.53914797 energy(sigma->0) = -475.55720189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5093658E+00 (-0.5089845E+00) number of electron 325.9999706 magnetization augmentation part 12.3531975 magnetization Broyden mixing: rms(total) = 0.43438E+01 rms(broyden)= 0.43407E+01 rms(prec ) = 0.45490E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36240.17467015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82353470 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02854682 eigenvalues EBANDS = -3103.88143659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.07559463 eV energy without entropy = -476.04704782 energy(sigma->0) = -476.06607903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1925383E+02 (-0.1958222E+02) number of electron 325.9999722 magnetization augmentation part 7.8817042 magnetization Broyden mixing: rms(total) = 0.41056E+01 rms(broyden)= 0.41037E+01 rms(prec ) = 0.45046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5410 0.5410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36626.70094933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.15266810 PAW double counting = 19973.41656382 -19305.04590042 entropy T*S EENTRO = 0.01881255 eigenvalues EBANDS = -2718.64300709 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.82176682 eV energy without entropy = -456.84057937 energy(sigma->0) = -456.82803767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4604699E+01 (-0.4225976E+01) number of electron 325.9999742 magnetization augmentation part 9.6146589 magnetization Broyden mixing: rms(total) = 0.22007E+01 rms(broyden)= 0.21981E+01 rms(prec ) = 0.23420E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7637 1.1640 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36665.55800516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56384163 PAW double counting = 23611.57654383 -22941.16042733 entropy T*S EENTRO = -0.02179797 eigenvalues EBANDS = -2675.59726826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.21706771 eV energy without entropy = -452.19526975 energy(sigma->0) = -452.20980172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6870376E+01 (-0.9855379E+00) number of electron 325.9999746 magnetization augmentation part 9.3703002 magnetization Broyden mixing: rms(total) = 0.10552E+01 rms(broyden)= 0.10526E+01 rms(prec ) = 0.11148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 0.3805 0.9519 1.6730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36710.91993759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43401213 PAW double counting = 29148.67526538 -28479.21016932 entropy T*S EENTRO = -0.07336466 eigenvalues EBANDS = -2627.23254332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34669185 eV energy without entropy = -445.27332719 energy(sigma->0) = -445.32223696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4800492E-01 (-0.1039944E+01) number of electron 325.9999760 magnetization augmentation part 8.9509370 magnetization Broyden mixing: rms(total) = 0.90672E+00 rms(broyden)= 0.90022E+00 rms(prec ) = 0.93912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 1.6700 0.9605 0.4037 0.6068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36738.82525920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.98279334 PAW double counting = 33613.03161177 -32944.14861439 entropy T*S EENTRO = 0.00322509 eigenvalues EBANDS = -2603.41849894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39469678 eV energy without entropy = -445.39792187 energy(sigma->0) = -445.39577181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7358776E+00 (-0.8954081E-01) number of electron 325.9999754 magnetization augmentation part 8.9573289 magnetization Broyden mixing: rms(total) = 0.66179E+00 rms(broyden)= 0.66122E+00 rms(prec ) = 0.69580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 1.9846 1.9846 0.9952 0.3900 0.5965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36746.25185650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.51994975 PAW double counting = 34090.73794084 -33421.61470871 entropy T*S EENTRO = 0.00390301 eigenvalues EBANDS = -2596.03409314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65881920 eV energy without entropy = -444.66272221 energy(sigma->0) = -444.66012020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1897463E+01 (-0.2395117E+01) number of electron 325.9999740 magnetization augmentation part 9.7541478 magnetization Broyden mixing: rms(total) = 0.13923E+01 rms(broyden)= 0.13822E+01 rms(prec ) = 0.15228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 2.1930 1.0879 1.0879 0.3773 0.5721 0.5721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36764.74911998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.03207975 PAW double counting = 34359.13653920 -33689.32183627 entropy T*S EENTRO = -0.00900257 eigenvalues EBANDS = -2580.62498773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.55628206 eV energy without entropy = -446.54727949 energy(sigma->0) = -446.55328121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2389256E+01 (-0.1030927E+00) number of electron 325.9999752 magnetization augmentation part 9.1830244 magnetization Broyden mixing: rms(total) = 0.12675E+00 rms(broyden)= 0.78167E-01 rms(prec ) = 0.85247E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9830 2.3806 1.1397 1.1397 0.7764 0.3740 0.5354 0.5354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36762.99981312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09480219 PAW double counting = 35076.59009495 -34407.14141694 entropy T*S EENTRO = -0.01739758 eigenvalues EBANDS = -2580.67334061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16702558 eV energy without entropy = -444.14962800 energy(sigma->0) = -444.16122638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1611368E+00 (-0.1996610E-01) number of electron 325.9999753 magnetization augmentation part 9.1567643 magnetization Broyden mixing: rms(total) = 0.53440E-01 rms(broyden)= 0.50037E-01 rms(prec ) = 0.54228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0030 2.1867 1.8581 0.8799 0.8799 0.8151 0.5156 0.5156 0.3729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36767.41238509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33521584 PAW double counting = 35247.82997155 -34578.38712580 entropy T*S EENTRO = -0.01812697 eigenvalues EBANDS = -2576.65575745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32816239 eV energy without entropy = -444.31003542 energy(sigma->0) = -444.32212007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1519496E-01 (-0.1560584E-02) number of electron 325.9999753 magnetization augmentation part 9.1549750 magnetization Broyden mixing: rms(total) = 0.39429E-01 rms(broyden)= 0.39264E-01 rms(prec ) = 0.42625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1201 2.4322 2.4322 1.0402 1.0402 0.8542 0.8542 0.5271 0.5271 0.3736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36767.72294187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30352962 PAW double counting = 35112.30839017 -34442.80547832 entropy T*S EENTRO = -0.01868892 eigenvalues EBANDS = -2576.38821358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34335735 eV energy without entropy = -444.32466843 energy(sigma->0) = -444.33712771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5055574E-02 (-0.5696995E-03) number of electron 325.9999753 magnetization augmentation part 9.1444102 magnetization Broyden mixing: rms(total) = 0.16475E-01 rms(broyden)= 0.16055E-01 rms(prec ) = 0.18227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 2.5133 2.5133 1.0815 1.0815 0.9524 0.8882 0.8882 0.3738 0.5265 0.5265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36768.89980684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36256345 PAW double counting = 34963.66701952 -34294.10701753 entropy T*S EENTRO = -0.01874325 eigenvalues EBANDS = -2575.33247381 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34841292 eV energy without entropy = -444.32966967 energy(sigma->0) = -444.34216517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2238838E-02 (-0.1893606E-03) number of electron 325.9999753 magnetization augmentation part 9.1518471 magnetization Broyden mixing: rms(total) = 0.11536E-01 rms(broyden)= 0.11501E-01 rms(prec ) = 0.13959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 2.5945 2.5945 1.5880 1.0070 1.0070 0.9243 0.7617 0.7617 0.3738 0.5249 0.5249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36769.81669207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40343105 PAW double counting = 34950.41672378 -34280.85252658 entropy T*S EENTRO = -0.01846210 eigenvalues EBANDS = -2574.46317139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35065176 eV energy without entropy = -444.33218966 energy(sigma->0) = -444.34449773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1620822E-02 (-0.8515817E-04) number of electron 325.9999753 magnetization augmentation part 9.1436727 magnetization Broyden mixing: rms(total) = 0.15264E-01 rms(broyden)= 0.15120E-01 rms(prec ) = 0.16809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 2.6937 2.3251 1.4971 1.0842 1.0842 0.8396 0.8396 0.8516 0.8516 0.3738 0.5240 0.5240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36770.39491917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42995874 PAW double counting = 34943.05453136 -34273.49137948 entropy T*S EENTRO = -0.01916538 eigenvalues EBANDS = -2573.91134419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35227258 eV energy without entropy = -444.33310720 energy(sigma->0) = -444.34588412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.7789142E-03 (-0.2940424E-04) number of electron 325.9999753 magnetization augmentation part 9.1519231 magnetization Broyden mixing: rms(total) = 0.76646E-02 rms(broyden)= 0.75031E-02 rms(prec ) = 0.93776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1721 2.7169 2.2958 2.2958 1.2085 1.2085 0.8541 0.8541 0.3738 0.8730 0.7538 0.7538 0.5244 0.5244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36770.80649529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43627480 PAW double counting = 34949.21750241 -34279.65337309 entropy T*S EENTRO = -0.01840394 eigenvalues EBANDS = -2573.50860193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35305150 eV energy without entropy = -444.33464755 energy(sigma->0) = -444.34691685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1728662E-02 (-0.2102467E-04) number of electron 325.9999753 magnetization augmentation part 9.1447935 magnetization Broyden mixing: rms(total) = 0.10778E-01 rms(broyden)= 0.10681E-01 rms(prec ) = 0.11844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 3.0361 2.4793 2.4793 1.0863 1.0863 1.0918 0.9372 0.9372 0.8360 0.8360 0.3738 0.5231 0.5231 0.5656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36771.24959451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44906107 PAW double counting = 34949.89433077 -34280.33249172 entropy T*S EENTRO = -0.01900995 eigenvalues EBANDS = -2573.07712136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35478016 eV energy without entropy = -444.33577020 energy(sigma->0) = -444.34844351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1829175E-02 (-0.3782254E-04) number of electron 325.9999753 magnetization augmentation part 9.1502340 magnetization Broyden mixing: rms(total) = 0.36518E-02 rms(broyden)= 0.35375E-02 rms(prec ) = 0.42291E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2477 3.5389 2.6047 1.8420 1.8420 1.1034 1.1034 1.0816 0.9698 0.9698 0.8236 0.8236 0.3738 0.5232 0.5232 0.5921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36771.77078634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44961858 PAW double counting = 34946.56181614 -34276.99702846 entropy T*S EENTRO = -0.01847067 eigenvalues EBANDS = -2572.56180413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35660933 eV energy without entropy = -444.33813866 energy(sigma->0) = -444.35045244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.8638133E-03 (-0.1718917E-04) number of electron 325.9999753 magnetization augmentation part 9.1508206 magnetization Broyden mixing: rms(total) = 0.30141E-02 rms(broyden)= 0.30134E-02 rms(prec ) = 0.33686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 3.9354 2.5156 2.1149 2.1149 1.4278 1.0552 1.0552 0.9088 0.9088 0.7999 0.7999 0.8025 0.3738 0.5235 0.5235 0.5486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36771.92958536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44508274 PAW double counting = 34939.40022970 -34269.83288718 entropy T*S EENTRO = -0.01850761 eigenvalues EBANDS = -2572.40185098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35747315 eV energy without entropy = -444.33896554 energy(sigma->0) = -444.35130394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.4137686E-03 (-0.4966387E-05) number of electron 325.9999753 magnetization augmentation part 9.1493056 magnetization Broyden mixing: rms(total) = 0.13250E-02 rms(broyden)= 0.12956E-02 rms(prec ) = 0.15517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 5.0639 2.6561 2.0509 2.0509 1.1223 1.1223 1.1741 1.1741 1.0286 1.0286 0.8211 0.8211 0.8312 0.3738 0.5233 0.5233 0.5713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36772.11482786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45028773 PAW double counting = 34946.19703964 -34276.63202563 entropy T*S EENTRO = -0.01861664 eigenvalues EBANDS = -2572.21978970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35788692 eV energy without entropy = -444.33927027 energy(sigma->0) = -444.35168137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) :-0.2240360E-03 (-0.3266201E-05) number of electron 325.9999753 magnetization augmentation part 9.1498026 magnetization Broyden mixing: rms(total) = 0.11709E-02 rms(broyden)= 0.11664E-02 rms(prec ) = 0.12966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 6.2774 2.8097 2.5374 1.8036 1.4369 1.4369 1.0328 1.0328 1.0483 1.0483 0.8173 0.8173 0.9671 0.8782 0.3738 0.5233 0.5233 0.5722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36772.23149381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45078340 PAW double counting = 34948.28593268 -34278.72057006 entropy T*S EENTRO = -0.01857558 eigenvalues EBANDS = -2572.10423313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35811095 eV energy without entropy = -444.33953537 energy(sigma->0) = -444.35191909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1392 total energy-change (2. order) :-0.1572685E-03 (-0.1851066E-05) number of electron 325.9999753 magnetization augmentation part 9.1493871 magnetization Broyden mixing: rms(total) = 0.48804E-03 rms(broyden)= 0.48465E-03 rms(prec ) = 0.53598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 6.6452 2.9678 2.6010 1.8284 1.8284 1.0943 1.0943 1.1175 1.1175 0.9951 0.9951 0.9843 0.8194 0.8194 0.3738 0.8313 0.5233 0.5233 0.5722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36772.30631545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45184748 PAW double counting = 34952.05252613 -34282.48836915 entropy T*S EENTRO = -0.01861254 eigenvalues EBANDS = -2572.02939023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35826822 eV energy without entropy = -444.33965568 energy(sigma->0) = -444.35206404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.4180887E-04 (-0.3463185E-06) number of electron 325.9999753 magnetization augmentation part 9.1492154 magnetization Broyden mixing: rms(total) = 0.32964E-03 rms(broyden)= 0.32735E-03 rms(prec ) = 0.36904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 6.9774 3.2172 2.5412 1.8480 1.8480 1.3982 1.3982 1.0789 1.0789 1.1464 0.9916 0.9916 0.8148 0.8148 0.8465 0.8465 0.3738 0.5233 0.5233 0.5718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36772.32663463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45197696 PAW double counting = 34951.92882808 -34282.36526887 entropy T*S EENTRO = -0.01861953 eigenvalues EBANDS = -2572.00863757 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35831003 eV energy without entropy = -444.33969050 energy(sigma->0) = -444.35210352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3315572E-04 (-0.4651488E-06) number of electron 325.9999753 magnetization augmentation part 9.1491463 magnetization Broyden mixing: rms(total) = 0.46537E-03 rms(broyden)= 0.46491E-03 rms(prec ) = 0.50478E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 7.0728 3.3135 2.3369 2.3369 1.5379 1.5379 1.1641 1.1641 1.0988 1.0988 0.9523 0.9523 0.9028 0.9028 0.8270 0.8270 0.8339 0.3738 0.5233 0.5233 0.5720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36772.33023043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45135288 PAW double counting = 34951.25679884 -34281.69351673 entropy T*S EENTRO = -0.01862390 eigenvalues EBANDS = -2572.00416939 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35834318 eV energy without entropy = -444.33971928 energy(sigma->0) = -444.35213522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1482324E-04 (-0.9831239E-07) number of electron 325.9999753 magnetization augmentation part 9.1492682 magnetization Broyden mixing: rms(total) = 0.22736E-03 rms(broyden)= 0.22649E-03 rms(prec ) = 0.24572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 7.2586 3.5054 2.5125 2.5125 1.6134 1.6134 1.2202 1.2202 1.4250 1.0537 1.0537 1.0261 1.0261 0.3738 0.8168 0.8168 0.8947 0.8947 0.8692 0.5233 0.5233 0.5720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36772.33253336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45083464 PAW double counting = 34950.62807698 -34281.06439064 entropy T*S EENTRO = -0.01861692 eigenvalues EBANDS = -2572.00177425 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35835801 eV energy without entropy = -444.33974109 energy(sigma->0) = -444.35215237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1324948E-04 (-0.2076042E-06) number of electron 325.9999753 magnetization augmentation part 9.1494131 magnetization Broyden mixing: rms(total) = 0.14936E-03 rms(broyden)= 0.14782E-03 rms(prec ) = 0.16518E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 7.3063 3.5103 2.5869 2.5869 1.8392 1.8392 1.1711 1.1711 1.3054 1.0564 1.0564 1.0622 1.0622 0.3738 0.9217 0.9217 0.8173 0.8173 0.8018 0.8018 0.5233 0.5233 0.5720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36772.33995880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45063669 PAW double counting = 34950.27923769 -34280.71515148 entropy T*S EENTRO = -0.01860922 eigenvalues EBANDS = -2571.99457169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35837126 eV energy without entropy = -444.33976204 energy(sigma->0) = -444.35216818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4862384E-05 (-0.4252355E-07) number of electron 325.9999753 magnetization augmentation part 9.1494131 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.09817134 -Hartree energ DENC = -36772.34393142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45072168 PAW double counting = 34950.11525361 -34280.55126725 entropy T*S EENTRO = -0.01860813 eigenvalues EBANDS = -2571.99059015 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35837612 eV energy without entropy = -444.33976799 energy(sigma->0) = -444.35217341 -------------------------------------------------------------------------------------------------------- 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 -89.6041 2 -89.6456 3 -89.6036 4 -89.6138 5 -89.7412 6 -89.7508 7 -89.4726 8 -89.9469 9 -89.4743 10 -89.9406 11 -90.5515 12 -89.5739 13 -89.6169 14 -89.5809 15 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0.181E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50010 7.77309 0.68502 -0.000120 0.009526 0.003179 6.50252 9.75429 4.82121 -0.006781 0.014192 -0.015436 0.75162 7.77186 2.09211 0.003550 0.007106 0.002028 0.75348 9.70373 3.44450 -0.003458 0.000798 0.022244 6.54937 13.70166 4.72192 0.002345 -0.110416 -0.062371 0.78976 13.60916 3.33954 0.013609 -0.017555 0.011200 6.51395 11.61371 0.70087 0.005777 -0.027812 0.025058 6.47283 5.80246 4.79070 0.003952 0.005670 -0.006473 0.76250 11.61070 2.09294 -0.013315 -0.026259 -0.021799 0.72509 5.78432 3.40432 0.002192 0.004477 0.012282 2.58320 16.61301 5.69798 0.097017 0.414121 -0.373123 6.50191 7.78865 6.11707 0.002519 0.001662 0.011272 6.50695 9.71155 10.17729 0.009636 0.014012 -0.014366 0.75530 7.79727 7.51597 0.001511 0.003507 -0.007829 0.76119 9.77617 8.80123 -0.009114 -0.011221 0.017951 6.51580 13.60710 10.28086 0.009517 0.003272 -0.022782 0.76860 13.71599 8.91532 -0.036199 -0.404472 0.267482 6.51436 11.75259 6.10054 -0.002103 -0.012428 -0.024764 6.47330 5.78291 10.21580 0.000823 0.004135 -0.011311 0.75763 11.77341 7.51276 -0.002682 -0.001152 0.010570 0.72648 5.80351 8.83214 0.002538 0.010484 0.005730 2.66715 7.77253 0.68535 -0.000934 -0.003390 0.004612 2.67023 9.75498 4.81986 0.007320 -0.032428 -0.038948 4.58350 7.77110 2.09028 0.000222 0.012659 0.004135 4.58797 9.70197 3.44351 0.000792 0.022396 0.012556 2.72010 13.64963 4.68796 -0.012508 -0.211538 -0.125757 4.64599 13.61619 3.33646 -0.020479 -0.004215 0.036235 2.67921 11.60431 0.71595 0.002455 -0.036783 0.042714 2.64171 5.79952 4.78992 -0.000201 0.007000 -0.007750 4.60245 11.61425 2.09372 0.019481 -0.026933 -0.040194 4.55722 5.78532 3.40357 -0.001058 0.003626 0.012551 2.66976 7.78743 6.11485 0.001219 -0.003264 0.009197 2.67479 9.71128 10.18109 -0.005387 0.003290 -0.016881 4.58541 7.79373 7.51509 -0.000057 -0.010994 -0.012346 4.58991 9.76680 8.80233 0.009033 -0.020971 0.023819 2.66529 13.58885 10.30509 0.024203 -0.006961 -0.045840 4.57428 13.64591 8.94075 0.048527 -0.240403 0.135957 2.67403 11.74137 6.10833 -0.002662 -0.027026 -0.020352 2.64162 5.78232 10.21674 0.000437 0.001952 -0.009405 4.59478 11.74752 7.50025 0.003637 0.002409 0.036698 4.55736 5.80256 8.83173 -0.001984 0.002921 0.010259 4.59647 16.65410 8.04825 0.333265 0.216930 0.220420 2.74359 15.00023 5.62783 -0.005747 0.137905 0.142986 0.85472 14.93523 2.30199 -0.008352 -0.006436 -0.004374 2.55822 4.50157 5.86621 0.006903 0.002640 0.009802 0.64051 4.47549 2.34111 0.006969 -0.001434 -0.007813 2.77351 14.90993 0.50228 0.001280 0.016670 0.025416 0.92691 15.13693 8.10610 0.153037 0.157800 -0.150389 2.55701 4.47541 0.44476 0.006204 -0.002148 0.007608 0.64265 4.51380 7.74612 0.006205 -0.000956 -0.006684 6.49905 15.06343 5.65782 0.054915 0.144426 0.055796 4.70397 14.93113 2.28977 0.004313 0.005571 -0.004324 6.38874 4.50656 5.86907 0.006022 -0.004135 0.008252 4.47363 4.47651 2.34060 0.004549 -0.006537 -0.007477 6.60201 14.93098 0.48162 0.036705 0.011547 -0.013345 4.55178 15.03188 8.06076 -0.052143 0.136561 -0.118146 6.38958 4.47661 0.44431 0.005389 -0.003004 0.008589 4.47333 4.51155 7.74762 0.006820 -0.005157 -0.008653 0.09049 15.02175 1.64734 -0.009088 0.021454 -0.003575 7.14952 4.42424 6.52144 -0.001801 -0.000886 -0.002623 1.39919 4.38854 1.68868 -0.002264 -0.000857 0.003134 2.00818 15.02769 1.14911 -0.009269 0.016636 0.015434 0.17918 15.74756 7.99817 -0.244361 0.208390 -0.029943 7.14773 4.39072 1.09772 -0.002736 -0.001337 -0.002721 1.40406 4.42783 7.09497 -0.001712 -0.000854 0.003322 7.21772 15.73229 5.62884 -0.091557 -0.039281 -0.021055 3.92994 15.02616 1.64646 -0.000660 0.010426 0.005782 3.31832 4.41848 6.51911 -0.002791 0.002051 -0.003231 5.23183 4.39009 1.68767 -0.000545 -0.001677 0.001509 5.83901 15.03525 1.13665 -0.027209 0.004624 0.006413 3.31546 4.38920 1.09754 -0.000734 -0.000990 -0.001079 5.23456 4.42743 7.09596 -0.001768 -0.001099 0.002852 3.48309 18.34132 6.94248 -0.011903 -0.396050 0.027925 3.52631 17.28776 6.92147 -0.178421 0.345992 -0.227484 6.14505 17.06764 7.81713 -0.146330 -0.109676 -0.038061 2.87674 17.23512 4.24305 0.045586 -0.200210 0.355385 4.29819 17.24157 9.50622 -0.030984 -0.113379 -0.013709 1.01035 16.94723 5.88307 -0.074091 -0.093361 0.015704 3.36109 20.06387 7.10647 0.017340 0.038475 -0.025143 4.38972 19.79873 5.85614 0.055695 0.198374 -0.066501 ----------------------------------------------------------------------------------- total drift: -0.004169 0.003295 -0.034190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3583761194 eV energy without entropy= -444.3397679855 energy(sigma->0) = -444.35217341 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.924 0.061 1.708 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.704 0.927 0.165 1.797 6 0.709 0.930 0.151 1.790 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.059 1.725 10 0.706 0.917 0.148 1.771 11 0.627 0.951 0.479 2.058 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.706 15 0.724 0.921 0.060 1.705 16 0.709 0.928 0.151 1.788 17 0.705 0.930 0.169 1.804 18 0.725 0.920 0.056 1.701 19 0.706 0.918 0.149 1.772 20 0.726 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 0.924 0.060 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.930 0.062 1.715 26 0.705 0.923 0.169 1.797 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.722 31 0.706 0.917 0.148 1.772 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.934 0.153 1.796 37 0.704 0.924 0.170 1.799 38 0.724 0.923 0.056 1.703 39 0.706 0.918 0.149 1.772 40 0.724 0.922 0.056 1.702 41 0.706 0.916 0.148 1.770 42 0.628 0.958 0.487 2.074 43 1.236 2.981 0.005 4.222 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.245 2.951 0.010 4.206 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.197 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.934 0.009 4.190 56 1.235 2.983 0.005 4.223 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 0.149 0.006 0.000 0.156 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 0.152 67 0.137 0.006 0.000 0.143 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 0.141 0.004 0.000 0.145 74 0.960 2.263 0.008 3.231 75 1.472 3.751 0.005 5.228 76 1.474 3.745 0.006 5.225 77 1.474 3.750 0.006 5.229 78 1.472 3.756 0.005 5.232 79 1.503 3.557 0.004 5.064 80 1.505 3.547 0.004 5.056 -------------------------------------------------- tot 61.82 110.43 5.02 177.27 total amount of memory used by VASP MPI-rank0 810203. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9188. 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): 763.492 User time (sec): 761.720 System time (sec): 1.772 Elapsed time (sec): 763.662 Maximum memory used (kb): 1593992. Average memory used (kb): N/A Minor page faults: 169705 Major page faults: 0 Voluntary context switches: 9620